For BMRB entry 18824: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 121.201 -1.510 RESID 5 (I): HA 4.058 4.058 4.325 -0.267 RESID 5 (I): C 175.649 175.649 175.544 0.105 RESID 5 (I): CA 60.596 60.596 60.237 0.359 RESID 5 (I): CB 38.674 38.674 39.330 -0.656 RESID 5 (I): H 8.370 8.370 8.219 0.151 RESID 6 (D): N 126.564 126.564 128.418 -1.854 RESID 6 (D): HA 4.690 4.690 4.795 -0.105 RESID 6 (D): CA 52.261 52.261 52.858 -0.597 RESID 6 (D): CB 40.555 40.555 41.660 -1.105 RESID 6 (D): H 8.373 8.373 8.558 -0.185 RESID 7 (P): HA 4.160 4.160 4.170 -0.010 RESID 7 (P): C 176.417 176.417 175.459 0.958 RESID 7 (P): CA 63.051 63.051 63.784 -0.733 RESID 7 (P): CB 31.680 31.680 32.057 -0.377 RESID 8 (F): N 117.858 117.858 114.875 2.983 RESID 8 (F): HA 4.544 4.544 4.662 -0.118 RESID 8 (F): CA 57.253 57.253 57.165 0.088 RESID 8 (F): CB 38.444 38.444 41.692 -3.248 RESID 8 (F): H 7.974 7.974 7.501 0.473 RESID 9 (T): N 112.459 112.459 118.509 -6.050 RESID 9 (T): HA 4.338 4.338 4.433 -0.095 RESID 9 (T): C 175.888 175.888 173.371 2.517 RESID 9 (T): CA 60.827 60.827 62.550 -1.723 RESID 9 (T): CB 69.387 69.387 69.641 -0.254 RESID 9 (T): H 7.927 7.927 8.464 -0.537 RESID 10 (M): N 121.338 121.338 123.494 -2.156 RESID 10 (M): HA 4.310 4.310 4.184 0.126 RESID 10 (M): C 174.386 174.386 174.853 -0.467 RESID 10 (M): CA 52.415 52.415 55.261 -2.846 RESID 10 (M): H 7.648 7.648 8.627 -0.979 RESID 11 (L): HA 4.690 4.690 4.706 -0.016 RESID 11 (L): CA 52.606 52.606 51.993 0.613 RESID 11 (L): CB 44.079 44.079 40.090 3.989 RESID 12 (P): HA 4.617 4.617 4.577 0.040 RESID 12 (P): CA 62.265 62.265 62.772 -0.507 RESID 12 (P): CB 31.826 31.826 32.634 -0.808 RESID 13 (R): N 118.005 118.005 120.785 -2.780 RESID 13 (R): HA 4.384 4.384 4.559 -0.175 RESID 13 (R): C 173.498 173.498 174.381 -0.883 RESID 13 (R): CA 54.675 54.675 55.313 -0.638 RESID 13 (R): CB 32.565 32.565 33.784 -1.219 RESID 13 (R): H 8.484 8.484 8.757 -0.273 RESID 14 (L): N 124.897 124.897 128.395 -3.498 RESID 14 (L): HA 4.868 4.868 4.563 0.305 RESID 14 (L): C 176.144 176.144 176.062 0.082 RESID 14 (L): CA 53.047 53.047 54.787 -1.740 RESID 14 (L): CB 42.957 42.957 42.403 0.554 RESID 14 (L): H 8.520 8.520 8.632 -0.112 RESID 15 (C): N 127.167 127.167 127.737 -0.570 RESID 15 (C): HA 4.591 4.591 4.631 -0.040 RESID 15 (C): C 173.408 173.408 173.945 -0.537 RESID 15 (C): CA 57.454 57.454 58.452 -0.998 RESID 15 (C): CB 29.325 29.325 27.420 1.905 RESID 15 (C): H 9.247 9.247 9.304 -0.057 RESID 16 (C): N 125.133 125.133 126.544 -1.411 RESID 16 (C): HA 4.736 4.736 5.091 -0.355 RESID 16 (C): C 172.784 172.784 174.107 -1.323 RESID 16 (C): CA 58.040 58.040 58.719 -0.679 RESID 16 (C): CB 27.242 27.242 27.272 -0.030 RESID 16 (C): H 9.049 9.049 9.095 -0.046 RESID 17 (L): N 124.624 124.624 122.357 2.267 RESID 17 (L): HA 4.652 4.652 4.990 -0.338 RESID 17 (L): C 175.672 175.672 174.973 0.699 RESID 17 (L): CA 55.224 55.224 53.113 2.111 RESID 17 (L): CB 44.042 44.042 45.006 -0.964 RESID 17 (L): H 8.750 8.750 8.470 0.280 RESID 18 (E): N 121.610 121.610 119.604 2.006 RESID 18 (E): HA 4.760 4.760 4.634 0.126 RESID 18 (E): C 175.548 175.548 175.823 -0.275 RESID 18 (E): CA 54.861 54.861 55.123 -0.262 RESID 18 (E): CB 31.312 31.312 32.061 -0.749 RESID 18 (E): H 8.304 8.304 8.504 -0.200 RESID 19 (K): N 123.922 123.922 124.531 -0.609 RESID 19 (K): HA 3.110 3.110 3.717 -0.607 RESID 19 (K): C 176.635 176.635 176.181 0.454 RESID 19 (K): CA 58.488 58.488 55.976 2.512 RESID 19 (K): CB 32.325 32.325 32.557 -0.232 RESID 19 (K): H 8.131 8.131 8.507 -0.376 RESID 20 (G): N 112.282 112.282 114.603 -2.321 RESID 20 (G): CA 44.045 44.045 44.017 0.028 RESID 20 (G): H 6.955 6.955 8.934 -1.979 RESID 21 (P): HA 4.177 4.177 4.359 -0.182 RESID 21 (P): C 177.081 177.081 176.055 1.026 RESID 21 (P): CA 64.322 64.322 64.853 -0.531 RESID 21 (P): CB 31.581 31.581 31.601 -0.020 RESID 22 (N): N 114.637 114.637 115.322 -0.685 RESID 22 (N): HA 4.919 4.919 4.764 0.155 RESID 22 (N): C 175.102 175.102 175.713 -0.611 RESID 22 (N): CA 51.618 51.618 51.482 0.136 RESID 22 (N): CB 38.930 38.930 37.897 1.033 RESID 22 (N): H 8.462 8.462 7.705 0.757 RESID 23 (G): N 107.193 107.193 109.040 -1.847 RESID 23 (G): C 174.932 174.932 173.914 1.018 RESID 23 (G): CA 44.426 44.426 45.882 -1.456 RESID 23 (G): H 7.499 7.499 7.761 -0.262 RESID 24 (Y): N 119.910 119.910 124.183 -4.273 RESID 24 (Y): HA 4.309 4.309 4.949 -0.640 RESID 24 (Y): C 177.188 177.188 176.275 0.913 RESID 24 (Y): CA 60.745 60.745 57.260 3.485 RESID 24 (Y): CB 40.447 40.447 40.254 0.193 RESID 24 (Y): H 8.894 8.894 8.429 0.465 RESID 25 (G): N 104.016 104.016 106.676 -2.660 RESID 25 (G): C 173.020 173.020 173.039 -0.019 RESID 25 (G): CA 45.521 45.521 45.596 -0.075 RESID 25 (G): H 8.394 8.394 7.890 0.504 RESID 26 (F): N 110.891 110.891 117.101 -6.210 RESID 26 (F): HA 5.639 5.639 5.823 -0.184 RESID 26 (F): C 172.250 172.250 173.712 -1.462 RESID 26 (F): CA 54.106 54.106 54.353 -0.247 RESID 26 (F): CB 41.690 41.690 41.999 -0.309 RESID 26 (F): H 6.711 6.711 7.522 -0.811 RESID 27 (H): N 118.261 118.261 120.748 -2.487 RESID 27 (H): HA 4.784 4.784 4.788 -0.004 RESID 27 (H): C 174.659 174.659 173.463 1.196 RESID 27 (H): CA 54.557 54.557 54.940 -0.383 RESID 27 (H): CB 32.844 32.844 32.599 0.245 RESID 27 (H): H 7.964 7.964 9.283 -1.319 RESID 28 (L): N 125.694 125.694 126.968 -1.274 RESID 28 (L): HA 5.485 5.485 5.248 0.237 RESID 28 (L): C 176.849 176.849 175.627 1.222 RESID 28 (L): CA 53.663 53.663 53.634 0.029 RESID 28 (L): CB 45.031 45.031 44.825 0.206 RESID 28 (L): H 9.554 9.554 8.698 0.856 RESID 29 (H): N 119.263 119.263 122.827 -3.564 RESID 29 (H): HA 4.761 4.761 5.092 -0.331 RESID 29 (H): C 173.447 173.447 173.539 -0.092 RESID 29 (H): CA 55.791 55.791 54.219 1.572 RESID 29 (H): CB 32.836 32.836 33.322 -0.486 RESID 29 (H): H 9.625 9.625 9.372 0.253 RESID 30 (G): N 110.254 110.254 108.929 1.325 RESID 30 (G): C 172.917 172.917 173.734 -0.817 RESID 30 (G): CA 43.983 43.983 44.159 -0.176 RESID 30 (G): H 8.403 8.403 8.553 -0.150 RESID 31 (E): N 119.753 119.753 124.371 -4.618 RESID 31 (E): HA 4.283 4.283 4.253 0.030 RESID 31 (E): C 175.939 175.939 176.840 -0.901 RESID 31 (E): CA 54.431 54.431 56.331 -1.900 RESID 31 (E): CB 32.343 32.343 30.861 1.482 RESID 31 (E): H 9.060 9.060 8.385 0.675 RESID 32 (K): N 124.046 124.046 125.441 -1.395 RESID 32 (K): HA 3.914 3.914 4.007 -0.093 RESID 32 (K): C 177.776 177.776 177.598 0.178 RESID 32 (K): CA 57.714 57.714 57.967 -0.253 RESID 32 (K): CB 31.831 31.831 32.864 -1.034 RESID 32 (K): H 8.424 8.424 8.681 -0.257 RESID 33 (G): N 113.177 113.177 111.306 1.871 RESID 33 (G): C 173.408 173.408 174.474 -1.066 RESID 33 (G): CA 45.033 45.033 45.221 -0.188 RESID 33 (G): H 8.856 8.856 8.579 0.277 RESID 34 (K): N 118.719 118.719 121.083 -2.364 RESID 34 (K): HA 4.640 4.640 4.480 0.160 RESID 34 (K): C 176.528 176.528 176.184 0.344 RESID 34 (K): CA 54.557 54.557 55.842 -1.285 RESID 34 (K): CB 34.863 34.863 33.232 1.631 RESID 34 (K): H 7.790 7.790 7.526 0.264 RESID 35 (L): N 124.084 124.084 116.719 7.365 RESID 35 (L): HA 4.485 4.485 4.804 -0.319 RESID 35 (L): C 177.646 177.646 175.054 2.592 RESID 35 (L): CA 54.662 54.662 53.592 1.070 RESID 35 (L): CB 42.676 42.676 41.566 1.110 RESID 35 (L): H 8.759 8.759 8.588 0.171 RESID 36 (G): N 110.962 110.962 106.239 4.723 RESID 36 (G): C 173.070 173.070 172.606 0.464 RESID 36 (G): CA 44.526 44.526 44.401 0.125 RESID 36 (G): H 8.533 8.533 7.686 0.847 RESID 37 (Q): N 117.136 117.136 118.391 -1.255 RESID 37 (Q): HA 4.489 4.489 4.897 -0.408 RESID 37 (Q): C 173.925 173.925 174.788 -0.863 RESID 37 (Q): CA 53.806 53.806 53.725 0.081 RESID 37 (Q): CB 31.843 31.843 31.357 0.486 RESID 37 (Q): H 8.885 8.885 8.337 0.548 RESID 38 (Y): N 119.053 119.053 119.310 -0.257 RESID 38 (Y): HA 5.195 5.195 5.215 -0.020 RESID 38 (Y): C 176.110 176.110 175.492 0.618 RESID 38 (Y): CA 55.230 55.230 56.312 -1.082 RESID 38 (Y): CB 41.982 41.982 42.763 -0.781 RESID 38 (Y): H 8.719 8.719 9.323 -0.604 RESID 39 (I): N 120.624 120.624 122.519 -1.895 RESID 39 (I): HA 4.250 4.250 4.334 -0.084 RESID 39 (I): C 175.797 175.797 176.869 -1.072 RESID 39 (I): CA 60.231 60.231 62.136 -1.905 RESID 39 (I): CB 35.394 35.394 36.016 -0.622 RESID 39 (I): H 9.208 9.208 8.546 0.662 RESID 40 (R): N 130.372 130.372 128.259 2.113 RESID 40 (R): HA 4.087 4.087 4.345 -0.258 RESID 40 (R): C 174.846 174.846 175.693 -0.847 RESID 40 (R): CA 56.610 56.610 56.598 0.012 RESID 40 (R): CB 31.315 31.315 31.666 -0.351 RESID 40 (R): H 9.240 9.240 9.153 0.087 RESID 41 (L): N 116.642 116.642 118.517 -1.875 RESID 41 (L): HA 4.358 4.358 4.635 -0.277 RESID 41 (L): C 173.658 173.658 174.351 -0.693 RESID 41 (L): CA 54.685 54.685 55.003 -0.318 RESID 41 (L): CB 45.215 45.215 45.644 -0.429 RESID 41 (L): H 7.130 7.130 7.774 -0.644 RESID 42 (V): N 125.934 125.934 123.449 2.485 RESID 42 (V): HA 4.355 4.355 4.658 -0.303 RESID 42 (V): C 175.548 175.548 175.698 -0.150 RESID 42 (V): CA 61.253 61.253 60.659 0.594 RESID 42 (V): CB 33.223 33.223 33.181 0.042 RESID 42 (V): H 8.731 8.731 8.363 0.368 RESID 43 (E): N 128.285 128.285 128.778 -0.493 RESID 43 (E): HA 4.321 4.321 4.570 -0.249 RESID 43 (E): CA 54.660 54.660 53.958 0.702 RESID 43 (E): CB 28.729 28.729 29.646 -0.917 RESID 43 (E): H 9.102 9.102 8.957 0.145 RESID 44 (P): HA 4.440 4.440 4.481 -0.041 RESID 44 (P): C 178.222 178.222 177.562 0.660 RESID 44 (P): CA 63.298 63.298 63.703 -0.405 RESID 44 (P): CB 31.388 31.388 31.028 0.360 RESID 45 (G): N 113.166 113.166 114.310 -1.144 RESID 45 (G): C 173.515 173.515 174.172 -0.657 RESID 45 (G): CA 45.525 45.525 44.887 0.638 RESID 45 (G): H 9.416 9.416 9.837 -0.421 RESID 46 (S): N 114.219 114.219 116.960 -2.741 RESID 46 (S): HA 4.670 4.670 5.032 -0.362 RESID 46 (S): CA 57.103 57.103 56.037 1.066 RESID 46 (S): CB 64.458 64.458 64.840 -0.382 RESID 46 (S): H 7.422 7.422 7.794 -0.372 RESID 47 (P): HA 4.287 4.287 4.369 -0.082 RESID 47 (P): C 179.487 179.487 177.864 1.623 RESID 47 (P): CA 65.337 65.337 64.607 0.730 RESID 47 (P): CB 32.339 32.339 31.632 0.707 RESID 48 (A): N 116.941 116.941 122.351 -5.410 RESID 48 (A): HA 3.808 3.808 3.966 -0.158 RESID 48 (A): C 177.063 177.063 179.242 -2.179 RESID 48 (A): CA 55.110 55.110 55.322 -0.212 RESID 48 (A): CB 20.174 20.174 18.331 1.843 RESID 48 (A): H 7.855 7.855 7.836 0.019 RESID 49 (E): N 120.064 120.064 117.666 2.398 RESID 49 (E): HA 3.854 3.854 4.006 -0.152 RESID 49 (E): C 181.038 181.038 178.832 2.206 RESID 49 (E): CA 59.181 59.181 58.849 0.332 RESID 49 (E): CB 29.670 29.670 29.553 0.117 RESID 49 (E): H 7.732 7.732 7.994 -0.262 RESID 50 (K): N 120.570 120.570 118.021 2.549 RESID 50 (K): HA 3.924 3.924 4.121 -0.197 RESID 50 (K): C 177.580 177.580 178.007 -0.427 RESID 50 (K): CA 58.780 58.780 58.320 0.460 RESID 50 (K): CB 31.804 31.804 32.250 -0.446 RESID 50 (K): H 8.156 8.156 7.466 0.690 RESID 51 (A): N 117.482 117.482 118.161 -0.679 RESID 51 (A): HA 4.308 4.308 4.247 0.061 RESID 51 (A): C 177.509 177.509 176.883 0.626 RESID 51 (A): CA 52.118 52.118 52.470 -0.352 RESID 51 (A): CB 20.195 20.195 19.849 0.346 RESID 51 (A): H 7.730 7.730 7.565 0.165 RESID 52 (G): N 103.549 103.549 105.090 -1.541 RESID 52 (G): C 174.888 174.888 173.693 1.195 RESID 52 (G): CA 45.023 45.023 44.787 0.236 RESID 52 (G): H 7.513 7.513 7.480 0.033 RESID 53 (L): N 120.806 120.806 121.013 -0.207 RESID 53 (L): HA 3.856 3.856 4.490 -0.634 RESID 53 (L): C 174.692 174.692 175.432 -0.740 RESID 53 (L): CA 55.190 55.190 54.408 0.782 RESID 53 (L): CB 42.994 42.994 42.534 0.460 RESID 53 (L): H 7.420 7.420 7.813 -0.393 RESID 54 (L): N 122.726 122.726 124.764 -2.038 RESID 54 (L): HA 4.505 4.505 4.803 -0.297 RESID 54 (L): C 176.350 176.350 175.098 1.252 RESID 54 (L): CA 52.981 52.981 53.407 -0.426 RESID 54 (L): CB 45.564 45.564 46.755 -1.191 RESID 54 (L): H 8.546 8.546 8.758 -0.212 RESID 55 (A): N 122.735 122.735 127.639 -4.904 RESID 55 (A): HA 3.731 3.731 4.393 -0.662 RESID 55 (A): C 179.077 179.077 177.382 1.695 RESID 55 (A): CA 53.000 53.000 53.265 -0.265 RESID 55 (A): CB 17.068 17.068 17.605 -0.537 RESID 55 (A): H 8.551 8.551 8.674 -0.123 RESID 56 (G): N 112.553 112.553 112.179 0.374 RESID 56 (G): C 174.638 174.638 174.179 0.459 RESID 56 (G): CA 44.481 44.481 45.064 -0.583 RESID 56 (G): H 9.450 9.450 8.193 1.257 RESID 57 (D): N 121.912 121.912 124.333 -2.421 RESID 57 (D): HA 4.547 4.547 4.555 -0.008 RESID 57 (D): C 174.539 174.539 174.971 -0.432 RESID 57 (D): CA 55.157 55.157 55.407 -0.250 RESID 57 (D): CB 41.484 41.484 41.285 0.199 RESID 57 (D): H 7.948 7.948 8.140 -0.192 RESID 58 (R): N 122.512 122.512 123.354 -0.842 RESID 58 (R): HA 3.981 3.981 4.577 -0.596 RESID 58 (R): C 175.512 175.512 174.945 0.567 RESID 58 (R): CA 55.169 55.169 55.932 -0.763 RESID 58 (R): CB 32.435 32.435 31.803 0.632 RESID 58 (R): H 8.570 8.570 8.416 0.154 RESID 59 (L): N 126.506 126.506 127.559 -1.053 RESID 59 (L): HA 4.059 4.059 4.378 -0.319 RESID 59 (L): C 174.420 174.420 175.422 -1.002 RESID 59 (L): CA 55.179 55.179 55.424 -0.245 RESID 59 (L): CB 42.475 42.475 42.227 0.248 RESID 59 (L): H 7.917 7.917 8.591 -0.674 RESID 60 (V): N 124.914 124.914 126.716 -1.802 RESID 60 (V): HA 3.910 3.910 4.049 -0.139 RESID 60 (V): CA 63.788 63.788 64.156 -0.368 RESID 60 (V): CB 32.805 32.805 33.120 -0.315 RESID 60 (V): H 8.781 8.781 9.232 -0.451 RESID 61 (E): N 112.868 112.868 118.126 -5.258 RESID 61 (E): HA 5.212 5.212 4.976 0.236 RESID 61 (E): C 175.717 175.717 174.328 1.389 RESID 61 (E): CA 54.186 54.186 55.304 -1.118 RESID 61 (E): CB 34.458 34.458 33.915 0.543 RESID 61 (E): H 7.332 7.332 7.673 -0.341 RESID 62 (V): N 118.357 118.357 124.182 -5.825 RESID 62 (V): HA 4.322 4.322 4.910 -0.588 RESID 62 (V): C 175.495 175.495 176.348 -0.853 RESID 62 (V): CA 60.750 60.750 60.876 -0.126 RESID 62 (V): CB 33.376 33.376 32.888 0.488 RESID 62 (V): H 8.342 8.342 8.618 -0.276 RESID 63 (N): N 129.063 129.063 126.334 2.729 RESID 63 (N): HA 4.179 4.179 4.285 -0.106 RESID 63 (N): C 175.051 175.051 175.739 -0.688 RESID 63 (N): CA 53.644 53.644 56.695 -3.051 RESID 63 (N): CB 36.328 36.328 38.013 -1.685 RESID 63 (N): H 9.830 9.830 9.596 0.234 RESID 64 (G): N 103.346 103.346 104.974 -1.628 RESID 64 (G): C 173.276 173.276 172.495 0.781 RESID 64 (G): CA 45.043 45.043 45.376 -0.333 RESID 64 (G): H 9.222 9.222 8.388 0.834 RESID 65 (E): N 119.230 119.230 120.112 -0.882 RESID 65 (E): HA 4.489 4.489 4.610 -0.121 RESID 65 (E): C 174.745 174.745 175.073 -0.328 RESID 65 (E): CA 53.691 53.691 53.883 -0.192 RESID 65 (E): CB 30.802 30.802 33.154 -2.352 RESID 65 (E): H 7.553 7.553 7.620 -0.067 RESID 66 (N): N 123.478 123.478 124.062 -0.584 RESID 66 (N): HA 4.688 4.688 4.565 0.123 RESID 66 (N): C 176.144 176.144 175.062 1.082 RESID 66 (N): CA 55.224 55.224 54.486 0.738 RESID 66 (N): CB 39.589 39.589 38.763 0.826 RESID 66 (N): H 8.865 8.865 8.927 -0.062 RESID 67 (V): N 117.695 117.695 118.864 -1.169 RESID 67 (V): HA 4.503 4.503 4.603 -0.100 RESID 67 (V): C 177.475 177.475 177.205 0.270 RESID 67 (V): CA 59.756 59.756 60.313 -0.557 RESID 67 (V): CB 31.321 31.321 32.423 -1.102 RESID 67 (V): H 8.210 8.210 8.663 -0.453 RESID 68 (E): N 122.899 122.899 123.942 -1.043 RESID 68 (E): HA 3.921 3.921 3.999 -0.078 RESID 68 (E): C 177.348 177.348 177.632 -0.284 RESID 68 (E): CA 59.762 59.762 60.238 -0.476 RESID 68 (E): CB 31.210 31.210 29.649 1.561 RESID 68 (E): H 8.427 8.427 7.924 0.503 RESID 69 (K): N 113.848 113.848 113.142 0.706 RESID 69 (K): HA 4.414 4.414 4.866 -0.452 RESID 69 (K): C 176.510 176.510 176.253 0.257 RESID 69 (K): CA 54.675 54.675 54.237 0.438 RESID 69 (K): CB 31.762 31.762 32.245 -0.483 RESID 69 (K): H 8.576 8.576 8.124 0.452 RESID 70 (E): N 119.980 119.980 121.178 -1.198 RESID 70 (E): HA 4.361 4.361 4.481 -0.120 RESID 70 (E): C 176.831 176.831 176.084 0.747 RESID 70 (E): CA 56.329 56.329 55.666 0.663 RESID 70 (E): CB 31.293 31.293 30.713 0.580 RESID 70 (E): H 6.994 6.994 7.393 -0.399 RESID 71 (T): N 110.696 110.696 113.803 -3.107 RESID 71 (T): HA 4.270 4.270 4.421 -0.151 RESID 71 (T): C 174.812 174.812 175.529 -0.717 RESID 71 (T): CA 60.267 60.267 61.396 -1.129 RESID 71 (T): CB 71.497 71.497 70.547 0.950 RESID 71 (T): H 8.675 8.675 8.091 0.584 RESID 72 (H): N 118.876 118.876 121.752 -2.876 RESID 72 (H): HA 3.584 3.584 4.365 -0.781 RESID 72 (H): C 175.802 175.802 177.681 -1.879 RESID 72 (H): CA 60.717 60.717 61.182 -0.465 RESID 72 (H): CB 28.284 28.284 29.893 -1.609 RESID 72 (H): H 9.171 9.171 8.809 0.362 RESID 73 (Q): N 115.563 115.563 117.311 -1.748 RESID 73 (Q): HA 3.769 3.769 4.027 -0.258 RESID 73 (Q): C 179.060 179.060 178.598 0.462 RESID 73 (Q): CA 58.743 58.743 59.343 -0.600 RESID 73 (Q): CB 27.793 27.793 28.289 -0.496 RESID 73 (Q): H 8.666 8.666 8.866 -0.200 RESID 74 (Q): N 119.687 119.687 118.748 0.939 RESID 74 (Q): HA 3.837 3.837 4.057 -0.220 RESID 74 (Q): C 179.309 179.309 178.899 0.410 RESID 74 (Q): CA 58.723 58.723 58.747 -0.024 RESID 74 (Q): CB 28.754 28.754 28.959 -0.205 RESID 74 (Q): H 7.614 7.614 7.599 0.015 RESID 75 (V): N 120.633 120.633 117.926 2.707 RESID 75 (V): HA 3.324 3.324 3.680 -0.356 RESID 75 (V): C 178.031 178.031 177.440 0.591 RESID 75 (V): CA 67.423 67.423 66.151 1.272 RESID 75 (V): CB 31.069 31.069 31.413 -0.344 RESID 75 (V): H 8.289 8.289 8.170 0.119 RESID 76 (V): N 118.966 118.966 121.547 -2.581 RESID 76 (V): HA 3.328 3.328 3.456 -0.128 RESID 76 (V): C 178.739 178.739 178.064 0.675 RESID 76 (V): CA 66.859 66.859 66.943 -0.084 RESID 76 (V): CB 30.847 30.847 30.895 -0.048 RESID 76 (V): H 8.364 8.364 7.957 0.407 RESID 77 (S): N 115.158 115.158 115.447 -0.289 RESID 77 (S): HA 3.994 3.994 4.105 -0.111 RESID 77 (S): C 176.849 176.849 176.621 0.228 RESID 77 (S): CA 62.162 62.162 62.118 0.044 RESID 77 (S): CB 62.232 62.232 62.886 -0.655 RESID 77 (S): H 7.871 7.871 7.868 0.003 RESID 78 (R): N 121.310 121.310 121.101 0.209 RESID 78 (R): HA 3.922 3.922 4.083 -0.161 RESID 78 (R): C 179.309 179.309 179.262 0.047 RESID 78 (R): CA 58.749 58.749 58.956 -0.207 RESID 78 (R): CB 30.279 30.279 30.186 0.093 RESID 78 (R): H 7.469 7.469 7.381 0.088 RESID 79 (I): N 119.383 119.383 121.763 -2.380 RESID 79 (I): HA 3.403 3.403 3.679 -0.276 RESID 79 (I): C 178.364 178.364 178.058 0.306 RESID 79 (I): CA 64.290 64.290 64.759 -0.469 RESID 79 (I): CB 37.224 37.224 37.469 -0.245 RESID 79 (I): H 7.759 7.759 8.449 -0.690 RESID 80 (R): N 119.497 119.497 118.240 1.257 RESID 80 (R): HA 3.978 3.978 4.098 -0.120 RESID 80 (R): C 177.544 177.544 177.166 0.378 RESID 80 (R): CA 58.730 58.730 57.348 1.382 RESID 80 (R): CB 29.828 29.828 29.028 0.800 RESID 80 (R): H 8.407 8.407 8.048 0.359 RESID 81 (A): N 118.814 118.814 119.743 -0.929 RESID 81 (A): HA 4.061 4.061 4.308 -0.247 RESID 81 (A): C 177.473 177.473 177.381 0.092 RESID 81 (A): CA 52.806 52.806 52.253 0.553 RESID 81 (A): CB 18.604 18.604 19.063 -0.459 RESID 81 (A): H 7.392 7.392 7.370 0.022 RESID 82 (A): N 121.771 121.771 121.419 0.352 RESID 82 (A): HA 4.310 4.310 4.272 0.038 RESID 82 (A): C 177.384 177.384 177.526 -0.142 RESID 82 (A): CA 51.604 51.604 51.909 -0.305 RESID 82 (A): CB 17.591 17.591 18.901 -1.310 RESID 82 (A): H 7.182 7.182 7.465 -0.283 RESID 83 (L): N 122.357 122.357 123.289 -0.932 RESID 83 (L): HA 3.991 3.991 4.024 -0.033 RESID 83 (L): C 177.366 177.366 177.949 -0.583 RESID 83 (L): CA 56.977 56.977 57.074 -0.097 RESID 83 (L): CB 40.986 40.986 42.432 -1.446 RESID 83 (L): H 8.171 8.171 8.552 -0.381 RESID 84 (N): N 114.897 114.897 113.780 1.117 RESID 84 (N): HA 4.618 4.618 4.688 -0.070 RESID 84 (N): C 173.651 173.651 173.686 -0.035 RESID 84 (N): CA 54.194 54.194 53.166 1.028 RESID 84 (N): CB 39.903 39.903 39.054 0.849 RESID 84 (N): H 8.565 8.565 8.321 0.244 RESID 85 (A): N 124.026 124.026 121.480 2.546 RESID 85 (A): HA 5.071 5.071 5.227 -0.156 RESID 85 (A): C 175.751 175.751 174.671 1.080 RESID 85 (A): CA 52.110 52.110 51.471 0.639 RESID 85 (A): CB 21.156 21.156 21.684 -0.528 RESID 85 (A): H 7.808 7.808 7.448 0.360 RESID 86 (V): N 116.130 116.130 119.556 -3.426 RESID 86 (V): HA 4.592 4.592 4.593 -0.001 RESID 86 (V): C 171.876 171.876 174.158 -2.282 RESID 86 (V): CA 59.748 59.748 58.898 0.850 RESID 86 (V): CB 34.893 34.893 35.141 -0.248 RESID 86 (V): H 8.432 8.432 8.564 -0.132 RESID 87 (R): N 124.913 124.913 127.175 -2.262 RESID 87 (R): HA 4.998 4.998 4.759 0.239 RESID 87 (R): C 175.316 175.316 175.321 -0.005 RESID 87 (R): CA 53.991 53.991 54.958 -0.967 RESID 87 (R): CB 31.805 31.805 30.986 0.819 RESID 87 (R): H 8.255 8.255 8.842 -0.587 RESID 88 (L): N 125.141 125.141 126.274 -1.133 RESID 88 (L): HA 4.950 4.950 4.994 -0.044 RESID 88 (L): C 173.836 173.836 175.143 -1.307 RESID 88 (L): CA 52.381 52.381 53.461 -1.080 RESID 88 (L): CB 43.952 43.952 44.050 -0.098 RESID 88 (L): H 9.041 9.041 9.164 -0.123 RESID 89 (L): N 126.927 126.927 127.928 -1.001 RESID 89 (L): HA 5.177 5.177 4.978 0.199 RESID 89 (L): C 175.726 175.726 175.014 0.712 RESID 89 (L): CA 53.709 53.709 53.118 0.591 RESID 89 (L): CB 43.514 43.514 42.458 1.056 RESID 89 (L): H 8.484 8.484 8.827 -0.343 RESID 90 (V): N 119.770 119.770 121.556 -1.786 RESID 90 (V): HA 5.438 5.438 5.493 -0.055 RESID 90 (V): C 174.157 174.157 173.790 0.367 RESID 90 (V): CA 57.971 57.971 58.963 -0.992 RESID 90 (V): CB 36.856 36.856 35.834 1.022 RESID 90 (V): H 9.001 9.001 8.669 0.332 RESID 91 (V): N 112.698 112.698 120.363 -7.665 RESID 91 (V): HA 4.709 4.709 4.489 0.220 RESID 91 (V): C 173.993 173.993 173.935 0.058 RESID 91 (V): CA 58.983 58.983 59.617 -0.634 RESID 91 (V): CB 35.466 35.466 35.623 -0.157 RESID 91 (V): H 8.011 8.011 7.956 0.055 RESID 92 (D): N 127.066 127.066 128.546 -1.480 RESID 92 (D): HA 5.006 5.006 4.861 0.145 RESID 92 (D): CA 53.078 53.078 55.083 -2.005 RESID 92 (D): CB 39.764 39.764 40.663 -0.899 RESID 92 (D): H 7.878 7.878 8.986 -1.108 RESID 93 (P): HA 4.403 4.403 4.231 0.172 RESID 93 (P): CA 65.864 65.864 65.842 0.022 RESID 93 (P): CB 32.221 32.221 32.137 0.084 RESID 94 (E): N 119.504 119.504 117.191 2.313 RESID 94 (E): HA 4.050 4.050 4.168 -0.118 RESID 94 (E): C 179.182 179.182 179.072 0.110 RESID 94 (E): CA 59.218 59.218 59.487 -0.269 RESID 94 (E): CB 28.950 28.950 29.169 -0.219 RESID 94 (E): H 8.156 8.156 8.759 -0.603 RESID 95 (T): N 120.651 120.651 116.519 4.132 RESID 95 (T): HA 3.751 3.751 4.380 -0.629 RESID 95 (T): C 175.888 175.888 176.141 -0.253 RESID 95 (T): CA 65.764 65.764 66.353 -0.589 RESID 95 (T): CB 67.338 67.338 68.593 -1.255 RESID 95 (T): H 8.315 8.315 7.607 0.708 RESID 96 (D): N 120.554 120.554 121.964 -1.410 RESID 96 (D): HA 4.233 4.233 4.337 -0.104 RESID 96 (D): C 178.275 178.275 178.106 0.169 RESID 96 (D): CA 56.221 56.221 57.813 -1.592 RESID 96 (D): CB 41.038 41.038 40.983 0.056 RESID 96 (D): H 8.381 8.381 8.381 -0.000 RESID 97 (E): N 117.457 117.457 118.926 -1.469 RESID 97 (E): HA 3.865 3.865 3.977 -0.112 RESID 97 (E): C 178.790 178.790 179.170 -0.380 RESID 97 (E): CA 59.209 59.209 59.278 -0.069 RESID 97 (E): CB 29.046 29.046 29.605 -0.559 RESID 97 (E): H 7.727 7.727 7.732 -0.005 RESID 98 (Q): N 118.704 118.704 118.945 -0.241 RESID 98 (Q): HA 3.974 3.974 4.131 -0.157 RESID 98 (Q): C 178.756 178.756 178.540 0.216 RESID 98 (Q): CA 58.240 58.240 58.427 -0.187 RESID 98 (Q): CB 27.932 27.932 28.583 -0.651 RESID 98 (Q): H 7.733 7.733 7.594 0.139 RESID 99 (L): N 119.242 119.242 120.325 -1.083 RESID 99 (L): HA 3.914 3.914 4.060 -0.146 RESID 99 (L): CA 57.719 57.719 57.220 0.499 RESID 99 (L): CB 39.883 39.883 41.897 -2.014 RESID 99 (L): H 8.494 8.494 8.483 0.011 RESID 100 (Q): N 118.689 118.689 118.840 -0.151 RESID 100 (Q): HA 3.964 3.964 4.136 -0.172 RESID 100 (Q): CA 58.634 58.634 58.629 0.005 RESID 100 (Q): CB 27.718 27.718 28.659 -0.941 RESID 100 (Q): H 8.202 8.202 8.419 -0.217 RESID 101 (K): N 120.369 120.369 120.289 0.080 RESID 101 (K): HA 3.934 3.934 4.098 -0.164 RESID 101 (K): CA 58.742 58.742 58.690 0.052 RESID 101 (K): CB 31.861 31.861 32.113 -0.252 RESID 101 (K): H 7.783 7.783 7.641 0.142 RESID 102 (L): N 117.862 117.862 118.177 -0.315 RESID 102 (L): HA 4.157 4.157 4.307 -0.150 RESID 102 (L): C 177.526 177.526 177.658 -0.132 RESID 102 (L): CA 55.174 55.174 54.911 0.263 RESID 102 (L): CB 42.966 42.966 42.204 0.762 RESID 102 (L): H 7.512 7.512 7.435 0.077 RESID 103 (G): N 108.863 108.863 106.409 2.454 RESID 103 (G): C 174.353 174.353 174.590 -0.237 RESID 103 (G): CA 45.565 45.565 45.429 0.136 RESID 103 (G): H 7.851 7.851 7.918 -0.067 RESID 104 (V): N 120.506 120.506 120.016 0.490 RESID 104 (V): HA 3.852 3.852 4.193 -0.341 RESID 104 (V): CA 61.751 61.751 61.691 0.060 RESID 104 (V): CB 32.824 32.824 32.724 0.100 RESID 104 (V): H 7.726 7.726 7.253 0.473 RESID 105 (Q): N 124.776 124.776 126.704 -1.928 RESID 105 (Q): HA 4.107 4.107 4.305 -0.198 RESID 105 (Q): CA 55.170 55.170 55.726 -0.556 RESID 105 (Q): CB 28.783 28.783 27.377 1.406 RESID 105 (Q): H 8.245 8.245 8.913 -0.668 RESID 106 (V): HA 3.461 3.461 3.693 -0.232 RESID 106 (V): C 179.182 179.182 176.741 2.441 RESID 106 (V): CA 64.553 64.553 65.126 -0.573 RESID 106 (V): CB 30.309 30.309 31.321 -1.012 RESID 106 (V): H 8.504 8.504 8.319 0.185 RESID 107 (R): HA 4.240 4.240 4.035 0.205 RESID 108 (E): HA 3.619 3.619 4.294 -0.675 RESID 108 (E): CA 59.746 59.746 57.135 2.611 RESID 108 (E): CB 29.234 29.234 31.049 -1.815 RESID 108 (E): H 8.690 8.690 7.634 1.056 RESID 110 (L): HA 4.042 4.042 3.942 0.100 RESID 110 (L): CA 56.360 56.360 57.458 -1.098 RESID 110 (L): CB 42.120 42.120 41.970 0.150 RESID 111 (L): N 116.974 116.974 115.386 1.588 RESID 111 (L): HA 4.083 4.083 3.964 0.119 RESID 111 (L): C 177.598 177.598 179.123 -1.525 RESID 111 (L): CA 55.628 55.628 57.297 -1.669 RESID 111 (L): CB 40.977 40.977 41.689 -0.712 RESID 111 (L): H 7.791 7.791 7.512 0.279 RESID 112 (R): N 119.231 119.231 118.533 0.698 RESID 112 (R): HA 4.152 4.152 4.086 0.066 RESID 112 (R): C 176.246 176.246 178.431 -2.185 RESID 112 (R): CA 56.180 56.180 58.696 -2.516 RESID 112 (R): CB 30.340 30.340 30.430 -0.090 RESID 112 (R): H 7.528 7.528 7.645 -0.117 RESID 113 (A): N 123.896 123.896 122.276 1.620 RESID 113 (A): HA 4.139 4.139 4.325 -0.186 RESID 113 (A): C 177.783 177.783 176.388 1.395 RESID 113 (A): CA 52.649 52.649 51.567 1.082 RESID 113 (A): CB 18.618 18.618 17.222 1.396 RESID 113 (A): H 7.954 7.954 8.451 -0.497 RESID 114 (Q): N 118.555 118.555 117.168 1.387 RESID 114 (Q): HA 4.159 4.159 4.205 -0.046 RESID 114 (Q): C 175.815 175.815 176.354 -0.539 RESID 114 (Q): CA 55.551 55.551 55.813 -0.262 RESID 114 (Q): CB 29.023 29.023 29.106 -0.083 RESID 114 (Q): H 8.121 8.121 7.986 0.135 RESID 115 (E): N 121.589 121.589 120.451 1.138 RESID 115 (E): HA 4.130 4.130 4.481 -0.351 RESID 115 (E): C 175.637 175.637 175.147 0.490 RESID 115 (E): CA 55.779 55.779 55.513 0.266 RESID 115 (E): CB 30.038 30.038 29.678 0.360 RESID 115 (E): H 8.164 8.164 7.563 0.601 RESID 116 (A): N 126.435 126.435 128.348 -1.913 RESID 116 (A): HA 4.459 4.459 4.139 0.320 RESID 116 (A): CA 50.094 50.094 51.427 -1.333 RESID 116 (A): CB 17.622 17.622 18.173 -0.551 RESID 116 (A): H 8.266 8.266 8.540 -0.274 RESID 117 (P): HA 4.304 4.304 4.663 -0.359 RESID 117 (P): C 177.580 177.580 177.062 0.518 RESID 117 (P): CA 62.789 62.789 63.318 -0.529 RESID 117 (P): CB 31.812 31.812 31.808 0.004 RESID 118 (G): N 109.304 109.304 112.019 -2.715 RESID 118 (G): C 173.872 173.872 173.288 0.584 RESID 118 (G): CA 45.014 45.014 44.821 0.193 RESID 118 (G): H 8.425 8.425 7.839 0.586 RESID 119 (Q): N 120.070 120.070 120.351 -0.281 RESID 119 (Q): HA 4.214 4.214 4.165 0.049 RESID 119 (Q): C 174.692 174.692 176.267 -1.575 RESID 119 (Q): CA 55.442 55.442 56.691 -1.249 RESID 119 (Q): CB 29.308 29.308 28.939 0.369 RESID 119 (Q): H 8.081 8.081 8.530 -0.449 N HA C CA CB H RESID 6 (D): -1.854 -0.105 ----- -0.597 -1.105 -0.185 RESID 7 (P): ----- -0.010 0.958 -0.733 -0.377 ----- RESID 8 (F): 2.983 -0.118 ----- 0.088 -3.248 0.473 RESID 9 (T): -6.050 -0.095 2.517 -1.723 -0.254 -0.537 RESID 10 (M): -2.156 0.126 -0.467 -2.846 ----- -0.979 RESID 11 (L): ----- -0.016 ----- 0.613 3.989 ----- RESID 12 (P): ----- 0.040 ----- -0.507 -0.808 ----- RESID 13 (R): -2.780 -0.175 -0.883 -0.638 -1.219 -0.273 RESID 14 (L): -3.498 0.305 0.082 -1.740 0.554 -0.112 RESID 15 (C): -0.570 -0.040 -0.537 -0.998 1.905 -0.057 RESID 16 (C): -1.411 -0.355 -1.323 -0.679 -0.030 -0.046 RESID 17 (L): 2.267 -0.338 0.699 2.111 -0.964 0.280 RESID 18 (E): 2.006 0.126 -0.275 -0.262 -0.749 -0.200 RESID 19 (K): -0.609 -0.607 0.454 2.512 -0.232 -0.376 RESID 20 (G): -2.321 ----- ----- 0.028 ----- -1.979 RESID 21 (P): ----- -0.182 1.026 -0.531 -0.020 ----- RESID 22 (N): -0.685 0.155 -0.611 0.136 1.033 0.757 RESID 23 (G): -1.847 ----- 1.018 -1.456 ----- -0.262 RESID 24 (Y): -4.273 -0.640 0.913 3.485 0.193 0.465 RESID 25 (G): -2.660 ----- -0.019 -0.075 ----- 0.504 RESID 26 (F): -6.210 -0.184 -1.462 -0.247 -0.309 -0.811 RESID 27 (H): -2.487 -0.004 1.196 -0.383 0.245 -1.319 RESID 28 (L): -1.274 0.237 1.222 0.029 0.206 0.856 RESID 29 (H): -3.564 -0.331 -0.092 1.572 -0.486 0.253 RESID 30 (G): 1.325 ----- -0.817 -0.176 ----- -0.150 RESID 31 (E): -4.618 0.030 -0.901 -1.900 1.482 0.675 RESID 32 (K): -1.395 -0.093 0.178 -0.253 -1.034 -0.257 RESID 33 (G): 1.871 ----- -1.066 -0.188 ----- 0.277 RESID 34 (K): -2.364 0.160 0.344 -1.285 1.631 0.264 RESID 35 (L): 7.365 -0.319 2.592 1.070 1.110 0.171 RESID 36 (G): 4.723 ----- 0.464 0.125 ----- 0.847 RESID 37 (Q): -1.255 -0.408 -0.863 0.081 0.486 0.548 RESID 38 (Y): -0.257 -0.020 0.618 -1.082 -0.781 -0.604 RESID 39 (I): -1.895 -0.084 -1.072 -1.905 -0.622 0.662 RESID 40 (R): 2.113 -0.258 -0.847 0.012 -0.351 0.087 RESID 41 (L): -1.875 -0.277 -0.693 -0.318 -0.429 -0.644 RESID 42 (V): 2.485 -0.303 -0.150 0.594 0.042 0.368 RESID 43 (E): -0.493 -0.249 ----- 0.702 -0.917 0.145 RESID 44 (P): ----- -0.041 0.660 -0.405 0.360 ----- RESID 45 (G): -1.144 ----- -0.657 0.638 ----- -0.421 RESID 46 (S): -2.741 -0.362 ----- 1.066 -0.382 -0.372 RESID 47 (P): ----- -0.082 1.623 0.730 0.707 ----- RESID 48 (A): -5.410 -0.158 -2.179 -0.212 1.843 0.019 RESID 49 (E): 2.398 -0.152 2.206 0.332 0.117 -0.262 RESID 50 (K): 2.549 -0.197 -0.427 0.460 -0.446 0.690 RESID 51 (A): -0.679 0.061 0.626 -0.352 0.346 0.165 RESID 52 (G): -1.541 ----- 1.195 0.236 ----- 0.033 RESID 53 (L): -0.207 -0.634 -0.740 0.782 0.460 -0.393 RESID 54 (L): -2.038 -0.297 1.252 -0.426 -1.191 -0.212 RESID 55 (A): -4.904 -0.662 1.695 -0.265 -0.537 -0.123 RESID 56 (G): 0.374 ----- 0.459 -0.583 ----- 1.257 RESID 57 (D): -2.421 -0.008 -0.432 -0.250 0.199 -0.192 RESID 58 (R): -0.842 -0.596 0.567 -0.763 0.632 0.154 RESID 59 (L): -1.053 -0.319 -1.002 -0.245 0.248 -0.674 RESID 60 (V): -1.802 -0.139 ----- -0.368 -0.315 -0.451 RESID 61 (E): -5.258 0.236 1.389 -1.118 0.543 -0.341 RESID 62 (V): -5.825 -0.588 -0.853 -0.126 0.488 -0.276 RESID 63 (N): 2.729 -0.106 -0.688 -3.051 -1.685 0.234 RESID 64 (G): -1.628 ----- 0.781 -0.333 ----- 0.834 RESID 65 (E): -0.882 -0.121 -0.328 -0.192 -2.352 -0.067 RESID 66 (N): -0.584 0.123 1.082 0.738 0.826 -0.062 RESID 67 (V): -1.169 -0.100 0.270 -0.557 -1.102 -0.453 RESID 68 (E): -1.043 -0.078 -0.284 -0.476 1.561 0.503 RESID 69 (K): 0.706 -0.452 0.257 0.438 -0.483 0.452 RESID 70 (E): -1.198 -0.120 0.747 0.663 0.580 -0.399 RESID 71 (T): -3.107 -0.151 -0.717 -1.129 0.950 0.584 RESID 72 (H): -2.876 -0.781 -1.879 -0.465 -1.609 0.362 RESID 73 (Q): -1.748 -0.258 0.462 -0.600 -0.496 -0.200 RESID 74 (Q): 0.939 -0.220 0.410 -0.024 -0.205 0.015 RESID 75 (V): 2.707 -0.356 0.591 1.272 -0.344 0.119 RESID 76 (V): -2.581 -0.128 0.675 -0.084 -0.048 0.407 RESID 77 (S): -0.289 -0.111 0.228 0.044 -0.655 0.003 RESID 78 (R): 0.209 -0.161 0.047 -0.207 0.093 0.088 RESID 79 (I): -2.380 -0.276 0.306 -0.469 -0.245 -0.690 RESID 80 (R): 1.257 -0.120 0.378 1.382 0.800 0.359 RESID 81 (A): -0.929 -0.247 0.092 0.553 -0.459 0.022 RESID 82 (A): 0.352 0.038 -0.142 -0.305 -1.310 -0.283 RESID 83 (L): -0.932 -0.033 -0.583 -0.097 -1.446 -0.381 RESID 84 (N): 1.117 -0.070 -0.035 1.028 0.849 0.244 RESID 85 (A): 2.546 -0.156 1.080 0.639 -0.528 0.360 RESID 86 (V): -3.426 -0.001 -2.282 0.850 -0.248 -0.132 RESID 87 (R): -2.262 0.239 -0.005 -0.967 0.819 -0.587 RESID 88 (L): -1.133 -0.044 -1.307 -1.080 -0.098 -0.123 RESID 89 (L): -1.001 0.199 0.712 0.591 1.056 -0.343 RESID 90 (V): -1.786 -0.055 0.367 -0.992 1.022 0.332 RESID 91 (V): -7.665 0.220 0.058 -0.634 -0.157 0.055 RESID 92 (D): -1.480 0.145 ----- -2.005 -0.899 -1.108 RESID 93 (P): ----- 0.172 ----- 0.022 0.084 ----- RESID 94 (E): 2.313 -0.118 0.110 -0.269 -0.219 -0.603 RESID 95 (T): 4.132 -0.629 -0.253 -0.589 -1.255 0.708 RESID 96 (D): -1.410 -0.104 0.169 -1.592 0.056 -0.000 RESID 97 (E): -1.469 -0.112 -0.380 -0.069 -0.559 -0.005 RESID 98 (Q): -0.241 -0.157 0.216 -0.187 -0.651 0.139 RESID 99 (L): -1.083 -0.146 ----- 0.499 -2.014 0.011 RESID 100 (Q): -0.151 -0.172 ----- 0.005 -0.941 -0.217 RESID 101 (K): 0.080 -0.164 ----- 0.052 -0.252 0.142 RESID 102 (L): -0.315 -0.150 -0.132 0.263 0.762 0.077 RESID 103 (G): 2.454 ----- -0.237 0.136 ----- -0.067 RESID 104 (V): 0.490 -0.341 ----- 0.060 0.100 0.473 RESID 105 (Q): -1.928 -0.198 ----- -0.556 1.406 -0.668 RESID 106 (V): ----- -0.232 2.441 -0.573 -1.012 0.185 RESID 107 (R): ----- 0.205 ----- ----- ----- ----- RESID 108 (E): ----- -0.675 ----- 2.611 -1.815 1.056 RESID 110 (L): ----- 0.100 ----- -1.098 0.150 ----- RESID 111 (L): 1.588 0.119 -1.525 -1.669 -0.712 0.279 RESID 112 (R): 0.698 0.066 -2.185 -2.516 -0.090 -0.117 RESID 113 (A): 1.620 -0.186 1.395 1.082 1.396 -0.497 RESID 114 (Q): 1.387 -0.046 -0.539 -0.262 -0.083 0.135 RESID 115 (E): 1.138 -0.351 0.490 0.266 0.360 0.601 RESID 116 (A): -1.913 0.320 ----- -1.333 -0.551 -0.274 RESID 117 (P): ----- -0.359 0.518 -0.529 0.004 ----- RESID 118 (G): -2.715 ----- 0.584 0.193 ----- 0.586 RESID 119 (Q): -0.281 0.049 -1.575 -1.249 0.369 -0.449 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 102 Average Difference: 0.848 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 126 Average Difference: 0.101 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 95 Average Difference: -0.075 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 113 Average Difference: 0.183 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 100 Average Difference: 0.099 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 104 Average Difference: 0.007 +/- 0.503 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 121.860 -2.169 RESID 5 (I): HA 4.058 4.058 4.157 -0.099 RESID 5 (I): C 175.649 175.649 175.436 0.213 RESID 5 (I): CA 60.596 60.596 61.642 -1.046 RESID 5 (I): CB 38.674 38.674 38.783 -0.109 RESID 5 (I): H 8.370 8.370 8.135 0.235 RESID 6 (D): N 126.564 126.564 127.030 -0.466 RESID 6 (D): HA 4.690 4.690 4.763 -0.073 RESID 6 (D): CA 52.261 52.261 52.272 -0.011 RESID 6 (D): CB 40.555 40.555 41.992 -1.437 RESID 6 (D): H 8.373 8.373 8.371 0.002 RESID 7 (P): HA 4.160 4.160 4.073 0.087 RESID 7 (P): C 176.417 176.417 175.401 1.016 RESID 7 (P): CA 63.051 63.051 63.608 -0.557 RESID 7 (P): CB 31.680 31.680 32.196 -0.516 RESID 8 (F): N 117.858 117.858 113.384 4.474 RESID 8 (F): HA 4.544 4.544 4.629 -0.085 RESID 8 (F): CA 57.253 57.253 57.976 -0.723 RESID 8 (F): CB 38.444 38.444 41.930 -3.486 RESID 8 (F): H 7.974 7.974 7.504 0.470 RESID 9 (T): N 112.459 112.459 114.832 -2.373 RESID 9 (T): HA 4.338 4.338 4.462 -0.124 RESID 9 (T): C 175.888 175.888 173.870 2.018 RESID 9 (T): CA 60.827 60.827 62.994 -2.167 RESID 9 (T): CB 69.387 69.387 69.497 -0.110 RESID 9 (T): H 7.927 7.927 8.360 -0.433 RESID 10 (M): N 121.338 121.338 123.366 -2.028 RESID 10 (M): HA 4.310 4.310 4.768 -0.458 RESID 10 (M): C 174.386 174.386 174.311 0.075 RESID 10 (M): CA 52.415 52.415 53.768 -1.353 RESID 10 (M): H 7.648 7.648 7.885 -0.237 RESID 11 (L): HA 4.690 4.690 4.859 -0.169 RESID 11 (L): CA 52.606 52.606 51.607 0.999 RESID 11 (L): CB 44.079 44.079 40.586 3.493 RESID 12 (P): HA 4.617 4.617 4.670 -0.053 RESID 12 (P): CA 62.265 62.265 62.669 -0.404 RESID 12 (P): CB 31.826 31.826 32.592 -0.766 RESID 13 (R): N 118.005 118.005 121.272 -3.267 RESID 13 (R): HA 4.384 4.384 4.666 -0.282 RESID 13 (R): C 173.498 173.498 174.481 -0.983 RESID 13 (R): CA 54.675 54.675 53.855 0.820 RESID 13 (R): CB 32.565 32.565 31.864 0.701 RESID 13 (R): H 8.484 8.484 9.013 -0.529 RESID 14 (L): N 124.897 124.897 126.411 -1.514 RESID 14 (L): HA 4.868 4.868 4.561 0.307 RESID 14 (L): C 176.144 176.144 176.487 -0.343 RESID 14 (L): CA 53.047 53.047 54.710 -1.663 RESID 14 (L): CB 42.957 42.957 42.294 0.663 RESID 14 (L): H 8.520 8.520 8.655 -0.135 RESID 15 (C): N 127.167 127.167 127.484 -0.317 RESID 15 (C): HA 4.591 4.591 4.610 -0.019 RESID 15 (C): C 173.408 173.408 174.095 -0.687 RESID 15 (C): CA 57.454 57.454 56.964 0.490 RESID 15 (C): CB 29.325 29.325 26.570 2.755 RESID 15 (C): H 9.247 9.247 9.306 -0.059 RESID 16 (C): N 125.133 125.133 125.448 -0.315 RESID 16 (C): HA 4.736 4.736 5.296 -0.560 RESID 16 (C): C 172.784 172.784 174.232 -1.448 RESID 16 (C): CA 58.040 58.040 56.799 1.241 RESID 16 (C): CB 27.242 27.242 27.119 0.123 RESID 16 (C): H 9.049 9.049 8.852 0.197 RESID 17 (L): N 124.624 124.624 121.922 2.702 RESID 17 (L): HA 4.652 4.652 4.975 -0.323 RESID 17 (L): C 175.672 175.672 174.979 0.693 RESID 17 (L): CA 55.224 55.224 53.242 1.982 RESID 17 (L): CB 44.042 44.042 44.837 -0.795 RESID 17 (L): H 8.750 8.750 8.077 0.673 RESID 18 (E): N 121.610 121.610 119.632 1.978 RESID 18 (E): HA 4.760 4.760 4.790 -0.030 RESID 18 (E): C 175.548 175.548 175.928 -0.380 RESID 18 (E): CA 54.861 54.861 55.092 -0.231 RESID 18 (E): CB 31.312 31.312 32.098 -0.786 RESID 18 (E): H 8.304 8.304 8.472 -0.168 RESID 19 (K): N 123.922 123.922 127.600 -3.678 RESID 19 (K): HA 3.110 3.110 3.547 -0.437 RESID 19 (K): C 176.635 176.635 176.421 0.214 RESID 19 (K): CA 58.488 58.488 56.377 2.111 RESID 19 (K): CB 32.325 32.325 32.586 -0.261 RESID 19 (K): H 8.131 8.131 8.612 -0.481 RESID 20 (G): N 112.282 112.282 114.535 -2.253 RESID 20 (G): CA 44.045 44.045 43.785 0.260 RESID 20 (G): H 6.955 6.955 8.762 -1.807 RESID 21 (P): HA 4.177 4.177 4.268 -0.091 RESID 21 (P): C 177.081 177.081 176.684 0.397 RESID 21 (P): CA 64.322 64.322 64.500 -0.178 RESID 21 (P): CB 31.581 31.581 31.979 -0.398 RESID 22 (N): N 114.637 114.637 116.868 -2.231 RESID 22 (N): HA 4.919 4.919 4.813 0.106 RESID 22 (N): C 175.102 175.102 174.583 0.519 RESID 22 (N): CA 51.618 51.618 52.735 -1.117 RESID 22 (N): CB 38.930 38.930 39.011 -0.081 RESID 22 (N): H 8.462 8.462 8.183 0.279 RESID 23 (G): N 107.193 107.193 108.053 -0.860 RESID 23 (G): C 174.932 174.932 173.951 0.981 RESID 23 (G): CA 44.426 44.426 45.047 -0.621 RESID 23 (G): H 7.499 7.499 7.653 -0.154 RESID 24 (Y): N 119.910 119.910 123.138 -3.228 RESID 24 (Y): HA 4.309 4.309 4.753 -0.444 RESID 24 (Y): C 177.188 177.188 176.538 0.650 RESID 24 (Y): CA 60.745 60.745 58.712 2.033 RESID 24 (Y): CB 40.447 40.447 39.762 0.685 RESID 24 (Y): H 8.894 8.894 8.638 0.256 RESID 25 (G): N 104.016 104.016 105.173 -1.157 RESID 25 (G): C 173.020 173.020 173.280 -0.260 RESID 25 (G): CA 45.521 45.521 45.240 0.281 RESID 25 (G): H 8.394 8.394 8.562 -0.168 RESID 26 (F): N 110.891 110.891 116.812 -5.921 RESID 26 (F): HA 5.639 5.639 5.871 -0.232 RESID 26 (F): C 172.250 172.250 173.957 -1.707 RESID 26 (F): CA 54.106 54.106 54.608 -0.502 RESID 26 (F): CB 41.690 41.690 41.829 -0.139 RESID 26 (F): H 6.711 6.711 7.638 -0.927 RESID 27 (H): N 118.261 118.261 120.660 -2.399 RESID 27 (H): HA 4.784 4.784 4.790 -0.006 RESID 27 (H): C 174.659 174.659 173.737 0.922 RESID 27 (H): CA 54.557 54.557 55.356 -0.799 RESID 27 (H): CB 32.844 32.844 32.704 0.140 RESID 27 (H): H 7.964 7.964 9.445 -1.481 RESID 28 (L): N 125.694 125.694 123.968 1.726 RESID 28 (L): HA 5.485 5.485 5.272 0.213 RESID 28 (L): C 176.849 176.849 175.509 1.340 RESID 28 (L): CA 53.663 53.663 53.696 -0.033 RESID 28 (L): CB 45.031 45.031 45.517 -0.486 RESID 28 (L): H 9.554 9.554 8.780 0.774 RESID 29 (H): N 119.263 119.263 121.089 -1.826 RESID 29 (H): HA 4.761 4.761 5.098 -0.337 RESID 29 (H): C 173.447 173.447 173.502 -0.055 RESID 29 (H): CA 55.791 55.791 53.813 1.978 RESID 29 (H): CB 32.836 32.836 33.376 -0.540 RESID 29 (H): H 9.625 9.625 9.216 0.409 RESID 30 (G): N 110.254 110.254 108.941 1.313 RESID 30 (G): C 172.917 172.917 173.866 -0.949 RESID 30 (G): CA 43.983 43.983 44.465 -0.482 RESID 30 (G): H 8.403 8.403 8.546 -0.143 RESID 31 (E): N 119.753 119.753 123.755 -4.002 RESID 31 (E): HA 4.283 4.283 4.444 -0.161 RESID 31 (E): C 175.939 175.939 177.037 -1.098 RESID 31 (E): CA 54.431 54.431 55.664 -1.233 RESID 31 (E): CB 32.343 32.343 30.934 1.409 RESID 31 (E): H 9.060 9.060 8.641 0.419 RESID 32 (K): N 124.046 124.046 125.509 -1.463 RESID 32 (K): HA 3.914 3.914 4.024 -0.110 RESID 32 (K): C 177.776 177.776 177.041 0.735 RESID 32 (K): CA 57.714 57.714 57.598 0.116 RESID 32 (K): CB 31.831 31.831 31.694 0.137 RESID 32 (K): H 8.424 8.424 8.739 -0.315 RESID 33 (G): N 113.177 113.177 114.167 -0.990 RESID 33 (G): C 173.408 173.408 174.404 -0.996 RESID 33 (G): CA 45.033 45.033 44.896 0.137 RESID 33 (G): H 8.856 8.856 8.412 0.444 RESID 34 (K): N 118.719 118.719 120.945 -2.226 RESID 34 (K): HA 4.640 4.640 4.533 0.107 RESID 34 (K): C 176.528 176.528 176.409 0.119 RESID 34 (K): CA 54.557 54.557 55.586 -1.029 RESID 34 (K): CB 34.863 34.863 33.262 1.601 RESID 34 (K): H 7.790 7.790 7.898 -0.108 RESID 35 (L): N 124.084 124.084 114.222 9.862 RESID 35 (L): HA 4.485 4.485 4.808 -0.323 RESID 35 (L): C 177.646 177.646 175.472 2.174 RESID 35 (L): CA 54.662 54.662 53.913 0.749 RESID 35 (L): CB 42.676 42.676 42.422 0.254 RESID 35 (L): H 8.759 8.759 8.637 0.122 RESID 36 (G): N 110.962 110.962 105.861 5.101 RESID 36 (G): C 173.070 173.070 172.599 0.471 RESID 36 (G): CA 44.526 44.526 43.563 0.963 RESID 36 (G): H 8.533 8.533 7.471 1.062 RESID 37 (Q): N 117.136 117.136 117.799 -0.663 RESID 37 (Q): HA 4.489 4.489 4.764 -0.275 RESID 37 (Q): C 173.925 173.925 174.800 -0.875 RESID 37 (Q): CA 53.806 53.806 53.789 0.016 RESID 37 (Q): CB 31.843 31.843 31.235 0.608 RESID 37 (Q): H 8.885 8.885 8.256 0.629 RESID 38 (Y): N 119.053 119.053 119.568 -0.515 RESID 38 (Y): HA 5.195 5.195 5.074 0.121 RESID 38 (Y): C 176.110 176.110 175.686 0.424 RESID 38 (Y): CA 55.230 55.230 56.078 -0.848 RESID 38 (Y): CB 41.982 41.982 42.109 -0.127 RESID 38 (Y): H 8.719 8.719 9.042 -0.323 RESID 39 (I): N 120.624 120.624 121.844 -1.220 RESID 39 (I): HA 4.250 4.250 4.309 -0.059 RESID 39 (I): C 175.797 175.797 176.594 -0.797 RESID 39 (I): CA 60.231 60.231 62.219 -1.988 RESID 39 (I): CB 35.394 35.394 36.234 -0.840 RESID 39 (I): H 9.208 9.208 8.342 0.866 RESID 40 (R): N 130.372 130.372 129.902 0.470 RESID 40 (R): HA 4.087 4.087 4.417 -0.330 RESID 40 (R): C 174.846 174.846 175.400 -0.554 RESID 40 (R): CA 56.610 56.610 56.273 0.337 RESID 40 (R): CB 31.315 31.315 32.414 -1.099 RESID 40 (R): H 9.240 9.240 9.246 -0.006 RESID 41 (L): N 116.642 116.642 119.953 -3.311 RESID 41 (L): HA 4.358 4.358 4.702 -0.344 RESID 41 (L): C 173.658 173.658 174.279 -0.621 RESID 41 (L): CA 54.685 54.685 54.646 0.039 RESID 41 (L): CB 45.215 45.215 45.945 -0.730 RESID 41 (L): H 7.130 7.130 7.920 -0.790 RESID 42 (V): N 125.934 125.934 124.459 1.475 RESID 42 (V): HA 4.355 4.355 4.814 -0.459 RESID 42 (V): C 175.548 175.548 175.849 -0.301 RESID 42 (V): CA 61.253 61.253 60.669 0.584 RESID 42 (V): CB 33.223 33.223 33.000 0.223 RESID 42 (V): H 8.731 8.731 8.545 0.186 RESID 43 (E): N 128.285 128.285 128.621 -0.336 RESID 43 (E): HA 4.321 4.321 4.505 -0.184 RESID 43 (E): CA 54.660 54.660 54.672 -0.012 RESID 43 (E): CB 28.729 28.729 29.737 -1.008 RESID 43 (E): H 9.102 9.102 9.025 0.077 RESID 44 (P): HA 4.440 4.440 4.345 0.095 RESID 44 (P): C 178.222 178.222 177.732 0.490 RESID 44 (P): CA 63.298 63.298 63.929 -0.631 RESID 44 (P): CB 31.388 31.388 31.633 -0.245 RESID 45 (G): N 113.166 113.166 112.227 0.939 RESID 45 (G): C 173.515 173.515 174.039 -0.524 RESID 45 (G): CA 45.525 45.525 44.883 0.642 RESID 45 (G): H 9.416 9.416 8.726 0.690 RESID 46 (S): N 114.219 114.219 115.982 -1.763 RESID 46 (S): HA 4.670 4.670 4.973 -0.303 RESID 46 (S): CA 57.103 57.103 56.103 1.000 RESID 46 (S): CB 64.458 64.458 65.236 -0.778 RESID 46 (S): H 7.422 7.422 7.578 -0.156 RESID 47 (P): HA 4.287 4.287 4.366 -0.079 RESID 47 (P): C 179.487 179.487 177.514 1.973 RESID 47 (P): CA 65.337 65.337 65.033 0.304 RESID 47 (P): CB 32.339 32.339 31.713 0.626 RESID 48 (A): N 116.941 116.941 121.551 -4.610 RESID 48 (A): HA 3.808 3.808 4.026 -0.218 RESID 48 (A): C 177.063 177.063 179.715 -2.652 RESID 48 (A): CA 55.110 55.110 55.343 -0.233 RESID 48 (A): CB 20.174 20.174 18.119 2.055 RESID 48 (A): H 7.855 7.855 7.775 0.080 RESID 49 (E): N 120.064 120.064 118.016 2.048 RESID 49 (E): HA 3.854 3.854 4.052 -0.198 RESID 49 (E): C 181.038 181.038 179.833 1.205 RESID 49 (E): CA 59.181 59.181 59.288 -0.107 RESID 49 (E): CB 29.670 29.670 29.284 0.386 RESID 49 (E): H 7.732 7.732 7.911 -0.179 RESID 50 (K): N 120.570 120.570 118.999 1.571 RESID 50 (K): HA 3.924 3.924 4.102 -0.178 RESID 50 (K): C 177.580 177.580 177.915 -0.335 RESID 50 (K): CA 58.780 58.780 58.456 0.324 RESID 50 (K): CB 31.804 31.804 32.254 -0.450 RESID 50 (K): H 8.156 8.156 7.548 0.608 RESID 51 (A): N 117.482 117.482 118.079 -0.597 RESID 51 (A): HA 4.308 4.308 4.227 0.081 RESID 51 (A): C 177.509 177.509 176.711 0.798 RESID 51 (A): CA 52.118 52.118 52.179 -0.061 RESID 51 (A): CB 20.195 20.195 19.596 0.599 RESID 51 (A): H 7.730 7.730 7.626 0.104 RESID 52 (G): N 103.549 103.549 105.197 -1.648 RESID 52 (G): C 174.888 174.888 174.144 0.744 RESID 52 (G): CA 45.023 45.023 45.102 -0.079 RESID 52 (G): H 7.513 7.513 7.557 -0.044 RESID 53 (L): N 120.806 120.806 121.493 -0.687 RESID 53 (L): HA 3.856 3.856 4.327 -0.471 RESID 53 (L): C 174.692 174.692 175.886 -1.194 RESID 53 (L): CA 55.190 55.190 54.811 0.379 RESID 53 (L): CB 42.994 42.994 41.668 1.326 RESID 53 (L): H 7.420 7.420 7.975 -0.555 RESID 54 (L): N 122.726 122.726 127.713 -4.987 RESID 54 (L): HA 4.505 4.505 4.657 -0.152 RESID 54 (L): C 176.350 176.350 175.890 0.460 RESID 54 (L): CA 52.981 52.981 53.462 -0.481 RESID 54 (L): CB 45.564 45.564 45.423 0.141 RESID 54 (L): H 8.546 8.546 7.867 0.679 RESID 55 (A): N 122.735 122.735 128.031 -5.296 RESID 55 (A): HA 3.731 3.731 4.304 -0.573 RESID 55 (A): C 179.077 179.077 177.366 1.711 RESID 55 (A): CA 53.000 53.000 53.179 -0.179 RESID 55 (A): CB 17.068 17.068 18.068 -1.000 RESID 55 (A): H 8.551 8.551 8.603 -0.052 RESID 56 (G): N 112.553 112.553 113.599 -1.046 RESID 56 (G): C 174.638 174.638 174.334 0.304 RESID 56 (G): CA 44.481 44.481 44.871 -0.390 RESID 56 (G): H 9.450 9.450 8.578 0.872 RESID 57 (D): N 121.912 121.912 122.528 -0.616 RESID 57 (D): HA 4.547 4.547 4.698 -0.151 RESID 57 (D): C 174.539 174.539 174.706 -0.167 RESID 57 (D): CA 55.157 55.157 56.079 -0.922 RESID 57 (D): CB 41.484 41.484 41.755 -0.271 RESID 57 (D): H 7.948 7.948 7.824 0.124 RESID 58 (R): N 122.512 122.512 123.192 -0.680 RESID 58 (R): HA 3.981 3.981 4.687 -0.706 RESID 58 (R): C 175.512 175.512 175.289 0.223 RESID 58 (R): CA 55.169 55.169 55.843 -0.674 RESID 58 (R): CB 32.435 32.435 31.896 0.539 RESID 58 (R): H 8.570 8.570 8.689 -0.119 RESID 59 (L): N 126.506 126.506 128.642 -2.136 RESID 59 (L): HA 4.059 4.059 4.465 -0.406 RESID 59 (L): C 174.420 174.420 175.160 -0.740 RESID 59 (L): CA 55.179 55.179 55.205 -0.026 RESID 59 (L): CB 42.475 42.475 42.078 0.397 RESID 59 (L): H 7.917 7.917 8.680 -0.763 RESID 60 (V): N 124.914 124.914 126.039 -1.125 RESID 60 (V): HA 3.910 3.910 4.183 -0.273 RESID 60 (V): CA 63.788 63.788 62.834 0.954 RESID 60 (V): CB 32.805 32.805 33.985 -1.180 RESID 60 (V): H 8.781 8.781 8.916 -0.135 RESID 61 (E): N 112.868 112.868 118.320 -5.452 RESID 61 (E): HA 5.212 5.212 5.142 0.070 RESID 61 (E): C 175.717 175.717 174.193 1.524 RESID 61 (E): CA 54.186 54.186 54.930 -0.744 RESID 61 (E): CB 34.458 34.458 33.987 0.471 RESID 61 (E): H 7.332 7.332 7.756 -0.424 RESID 62 (V): N 118.357 118.357 123.965 -5.608 RESID 62 (V): HA 4.322 4.322 4.580 -0.258 RESID 62 (V): C 175.495 175.495 175.610 -0.115 RESID 62 (V): CA 60.750 60.750 61.199 -0.449 RESID 62 (V): CB 33.376 33.376 34.639 -1.263 RESID 62 (V): H 8.342 8.342 8.976 -0.634 RESID 63 (N): N 129.063 129.063 127.869 1.194 RESID 63 (N): HA 4.179 4.179 4.310 -0.131 RESID 63 (N): C 175.051 175.051 175.452 -0.401 RESID 63 (N): CA 53.644 53.644 54.169 -0.525 RESID 63 (N): CB 36.328 36.328 37.791 -1.462 RESID 63 (N): H 9.830 9.830 9.497 0.333 RESID 64 (G): N 103.346 103.346 104.588 -1.242 RESID 64 (G): C 173.276 173.276 173.290 -0.014 RESID 64 (G): CA 45.043 45.043 45.059 -0.016 RESID 64 (G): H 9.222 9.222 9.037 0.185 RESID 65 (E): N 119.230 119.230 120.141 -0.911 RESID 65 (E): HA 4.489 4.489 4.546 -0.057 RESID 65 (E): C 174.745 174.745 174.923 -0.178 RESID 65 (E): CA 53.691 53.691 53.309 0.382 RESID 65 (E): CB 30.802 30.802 32.386 -1.583 RESID 65 (E): H 7.553 7.553 7.575 -0.022 RESID 66 (N): N 123.478 123.478 125.049 -1.571 RESID 66 (N): HA 4.688 4.688 4.684 0.004 RESID 66 (N): C 176.144 176.144 175.193 0.951 RESID 66 (N): CA 55.224 55.224 54.483 0.741 RESID 66 (N): CB 39.589 39.589 38.765 0.824 RESID 66 (N): H 8.865 8.865 8.875 -0.010 RESID 67 (V): N 117.695 117.695 117.151 0.544 RESID 67 (V): HA 4.503 4.503 4.855 -0.352 RESID 67 (V): C 177.475 177.475 177.299 0.176 RESID 67 (V): CA 59.756 59.756 60.812 -1.056 RESID 67 (V): CB 31.321 31.321 32.268 -0.947 RESID 67 (V): H 8.210 8.210 8.723 -0.513 RESID 68 (E): N 122.899 122.899 122.202 0.697 RESID 68 (E): HA 3.921 3.921 4.162 -0.241 RESID 68 (E): C 177.348 177.348 177.030 0.318 RESID 68 (E): CA 59.762 59.762 59.079 0.683 RESID 68 (E): CB 31.210 31.210 30.023 1.187 RESID 68 (E): H 8.427 8.427 8.068 0.359 RESID 69 (K): N 113.848 113.848 114.677 -0.829 RESID 69 (K): HA 4.414 4.414 4.818 -0.404 RESID 69 (K): C 176.510 176.510 175.941 0.569 RESID 69 (K): CA 54.675 54.675 54.132 0.543 RESID 69 (K): CB 31.762 31.762 32.160 -0.398 RESID 69 (K): H 8.576 8.576 7.894 0.682 RESID 70 (E): N 119.980 119.980 120.203 -0.223 RESID 70 (E): HA 4.361 4.361 4.646 -0.285 RESID 70 (E): C 176.831 176.831 176.707 0.124 RESID 70 (E): CA 56.329 56.329 55.082 1.247 RESID 70 (E): CB 31.293 31.293 30.864 0.429 RESID 70 (E): H 6.994 6.994 7.308 -0.314 RESID 71 (T): N 110.696 110.696 115.696 -5.000 RESID 71 (T): HA 4.270 4.270 4.430 -0.160 RESID 71 (T): C 174.812 174.812 175.595 -0.783 RESID 71 (T): CA 60.267 60.267 61.213 -0.946 RESID 71 (T): CB 71.497 71.497 70.333 1.164 RESID 71 (T): H 8.675 8.675 8.968 -0.293 RESID 72 (H): N 118.876 118.876 121.176 -2.300 RESID 72 (H): HA 3.584 3.584 4.373 -0.789 RESID 72 (H): C 175.802 175.802 177.739 -1.937 RESID 72 (H): CA 60.717 60.717 61.212 -0.495 RESID 72 (H): CB 28.284 28.284 29.884 -1.600 RESID 72 (H): H 9.171 9.171 8.769 0.402 RESID 73 (Q): N 115.563 115.563 117.576 -2.013 RESID 73 (Q): HA 3.769 3.769 4.032 -0.263 RESID 73 (Q): C 179.060 179.060 178.707 0.353 RESID 73 (Q): CA 58.743 58.743 59.473 -0.730 RESID 73 (Q): CB 27.793 27.793 28.311 -0.518 RESID 73 (Q): H 8.666 8.666 8.808 -0.142 RESID 74 (Q): N 119.687 119.687 119.118 0.569 RESID 74 (Q): HA 3.837 3.837 4.031 -0.194 RESID 74 (Q): C 179.309 179.309 178.858 0.451 RESID 74 (Q): CA 58.723 58.723 58.870 -0.147 RESID 74 (Q): CB 28.754 28.754 28.958 -0.204 RESID 74 (Q): H 7.614 7.614 7.735 -0.121 RESID 75 (V): N 120.633 120.633 120.286 0.347 RESID 75 (V): HA 3.324 3.324 3.691 -0.367 RESID 75 (V): C 178.031 178.031 177.755 0.276 RESID 75 (V): CA 67.423 67.423 66.405 1.018 RESID 75 (V): CB 31.069 31.069 31.343 -0.274 RESID 75 (V): H 8.289 8.289 8.180 0.109 RESID 76 (V): N 118.966 118.966 120.204 -1.238 RESID 76 (V): HA 3.328 3.328 3.475 -0.147 RESID 76 (V): C 178.739 178.739 178.087 0.652 RESID 76 (V): CA 66.859 66.859 66.612 0.247 RESID 76 (V): CB 30.847 30.847 30.595 0.252 RESID 76 (V): H 8.364 8.364 8.427 -0.063 RESID 77 (S): N 115.158 115.158 114.916 0.242 RESID 77 (S): HA 3.994 3.994 4.136 -0.142 RESID 77 (S): C 176.849 176.849 176.874 -0.025 RESID 77 (S): CA 62.162 62.162 62.098 0.064 RESID 77 (S): CB 62.232 62.232 62.947 -0.715 RESID 77 (S): H 7.871 7.871 8.081 -0.210 RESID 78 (R): N 121.310 121.310 121.136 0.174 RESID 78 (R): HA 3.922 3.922 4.128 -0.206 RESID 78 (R): C 179.309 179.309 178.906 0.403 RESID 78 (R): CA 58.749 58.749 58.692 0.057 RESID 78 (R): CB 30.279 30.279 29.938 0.341 RESID 78 (R): H 7.469 7.469 7.173 0.296 RESID 79 (I): N 119.383 119.383 119.867 -0.484 RESID 79 (I): HA 3.403 3.403 3.758 -0.355 RESID 79 (I): C 178.364 178.364 178.794 -0.430 RESID 79 (I): CA 64.290 64.290 64.542 -0.252 RESID 79 (I): CB 37.224 37.224 37.713 -0.489 RESID 79 (I): H 7.759 7.759 8.191 -0.432 RESID 80 (R): N 119.497 119.497 119.304 0.193 RESID 80 (R): HA 3.978 3.978 4.219 -0.241 RESID 80 (R): C 177.544 177.544 177.335 0.209 RESID 80 (R): CA 58.730 58.730 57.378 1.352 RESID 80 (R): CB 29.828 29.828 29.219 0.609 RESID 80 (R): H 8.407 8.407 8.037 0.370 RESID 81 (A): N 118.814 118.814 119.843 -1.029 RESID 81 (A): HA 4.061 4.061 4.257 -0.196 RESID 81 (A): C 177.473 177.473 177.540 -0.067 RESID 81 (A): CA 52.806 52.806 52.839 -0.033 RESID 81 (A): CB 18.604 18.604 18.805 -0.201 RESID 81 (A): H 7.392 7.392 7.426 -0.034 RESID 82 (A): N 121.771 121.771 120.782 0.989 RESID 82 (A): HA 4.310 4.310 4.256 0.054 RESID 82 (A): C 177.384 177.384 177.061 0.323 RESID 82 (A): CA 51.604 51.604 52.183 -0.579 RESID 82 (A): CB 17.591 17.591 19.775 -2.184 RESID 82 (A): H 7.182 7.182 7.216 -0.034 RESID 83 (L): N 122.357 122.357 124.040 -1.683 RESID 83 (L): HA 3.991 3.991 4.153 -0.162 RESID 83 (L): C 177.366 177.366 178.477 -1.111 RESID 83 (L): CA 56.977 56.977 57.381 -0.404 RESID 83 (L): CB 40.986 40.986 42.130 -1.144 RESID 83 (L): H 8.171 8.171 8.778 -0.607 RESID 84 (N): N 114.897 114.897 114.095 0.802 RESID 84 (N): HA 4.618 4.618 4.777 -0.159 RESID 84 (N): C 173.651 173.651 174.269 -0.618 RESID 84 (N): CA 54.194 54.194 53.409 0.785 RESID 84 (N): CB 39.903 39.903 39.491 0.412 RESID 84 (N): H 8.565 8.565 8.470 0.094 RESID 85 (A): N 124.026 124.026 120.866 3.160 RESID 85 (A): HA 5.071 5.071 5.073 -0.002 RESID 85 (A): C 175.751 175.751 175.056 0.695 RESID 85 (A): CA 52.110 52.110 51.482 0.628 RESID 85 (A): CB 21.156 21.156 21.979 -0.823 RESID 85 (A): H 7.808 7.808 7.496 0.312 RESID 86 (V): N 116.130 116.130 119.997 -3.867 RESID 86 (V): HA 4.592 4.592 4.317 0.275 RESID 86 (V): C 171.876 171.876 174.247 -2.371 RESID 86 (V): CA 59.748 59.748 59.931 -0.183 RESID 86 (V): CB 34.893 34.893 36.081 -1.188 RESID 86 (V): H 8.432 8.432 8.702 -0.270 RESID 87 (R): N 124.913 124.913 126.409 -1.496 RESID 87 (R): HA 4.998 4.998 4.637 0.361 RESID 87 (R): C 175.316 175.316 175.031 0.285 RESID 87 (R): CA 53.991 53.991 53.695 0.296 RESID 87 (R): CB 31.805 31.805 29.654 2.151 RESID 87 (R): H 8.255 8.255 8.575 -0.320 RESID 88 (L): N 125.141 125.141 125.972 -0.831 RESID 88 (L): HA 4.950 4.950 4.828 0.122 RESID 88 (L): C 173.836 173.836 175.001 -1.165 RESID 88 (L): CA 52.381 52.381 53.599 -1.218 RESID 88 (L): CB 43.952 43.952 43.451 0.501 RESID 88 (L): H 9.041 9.041 9.000 0.041 RESID 89 (L): N 126.927 126.927 128.312 -1.385 RESID 89 (L): HA 5.177 5.177 4.950 0.227 RESID 89 (L): C 175.726 175.726 174.916 0.810 RESID 89 (L): CA 53.709 53.709 53.782 -0.073 RESID 89 (L): CB 43.514 43.514 43.747 -0.233 RESID 89 (L): H 8.484 8.484 8.760 -0.276 RESID 90 (V): N 119.770 119.770 122.853 -3.083 RESID 90 (V): HA 5.438 5.438 5.355 0.083 RESID 90 (V): C 174.157 174.157 173.510 0.647 RESID 90 (V): CA 57.971 57.971 59.315 -1.344 RESID 90 (V): CB 36.856 36.856 36.185 0.671 RESID 90 (V): H 9.001 9.001 8.908 0.093 RESID 91 (V): N 112.698 112.698 121.066 -8.368 RESID 91 (V): HA 4.709 4.709 4.515 0.194 RESID 91 (V): C 173.993 173.993 173.825 0.168 RESID 91 (V): CA 58.983 58.983 59.807 -0.824 RESID 91 (V): CB 35.466 35.466 36.019 -0.553 RESID 91 (V): H 8.011 8.011 8.521 -0.510 RESID 92 (D): N 127.066 127.066 128.340 -1.274 RESID 92 (D): HA 5.006 5.006 4.724 0.282 RESID 92 (D): CA 53.078 53.078 53.000 0.078 RESID 92 (D): CB 39.764 39.764 41.599 -1.835 RESID 92 (D): H 7.878 7.878 8.787 -0.909 RESID 93 (P): HA 4.403 4.403 4.229 0.174 RESID 93 (P): CA 65.864 65.864 65.380 0.484 RESID 93 (P): CB 32.221 32.221 31.960 0.261 RESID 94 (E): N 119.504 119.504 117.626 1.878 RESID 94 (E): HA 4.050 4.050 4.122 -0.072 RESID 94 (E): C 179.182 179.182 178.723 0.459 RESID 94 (E): CA 59.218 59.218 59.470 -0.252 RESID 94 (E): CB 28.950 28.950 29.108 -0.158 RESID 94 (E): H 8.156 8.156 8.152 0.004 RESID 95 (T): N 120.651 120.651 116.952 3.699 RESID 95 (T): HA 3.751 3.751 4.066 -0.315 RESID 95 (T): C 175.888 175.888 176.175 -0.287 RESID 95 (T): CA 65.764 65.764 67.364 -1.600 RESID 95 (T): CB 67.338 67.338 68.546 -1.208 RESID 95 (T): H 8.315 8.315 8.874 -0.559 RESID 96 (D): N 120.554 120.554 122.494 -1.940 RESID 96 (D): HA 4.233 4.233 4.280 -0.047 RESID 96 (D): C 178.275 178.275 178.092 0.183 RESID 96 (D): CA 56.221 56.221 58.100 -1.879 RESID 96 (D): CB 41.038 41.038 40.937 0.101 RESID 96 (D): H 8.381 8.381 8.864 -0.483 RESID 97 (E): N 117.457 117.457 119.636 -2.179 RESID 97 (E): HA 3.865 3.865 3.917 -0.052 RESID 97 (E): C 178.790 178.790 178.874 -0.084 RESID 97 (E): CA 59.209 59.209 59.563 -0.354 RESID 97 (E): CB 29.046 29.046 29.669 -0.623 RESID 97 (E): H 7.727 7.727 7.779 -0.052 RESID 98 (Q): N 118.704 118.704 118.228 0.476 RESID 98 (Q): HA 3.974 3.974 4.094 -0.120 RESID 98 (Q): C 178.756 178.756 178.528 0.228 RESID 98 (Q): CA 58.240 58.240 58.460 -0.220 RESID 98 (Q): CB 27.932 27.932 28.524 -0.592 RESID 98 (Q): H 7.733 7.733 7.587 0.146 RESID 99 (L): N 119.242 119.242 120.526 -1.284 RESID 99 (L): HA 3.914 3.914 3.866 0.048 RESID 99 (L): CA 57.719 57.719 57.547 0.172 RESID 99 (L): CB 39.883 39.883 41.597 -1.714 RESID 99 (L): H 8.494 8.494 8.579 -0.085 RESID 100 (Q): N 118.689 118.689 117.906 0.783 RESID 100 (Q): HA 3.964 3.964 4.439 -0.475 RESID 100 (Q): CA 58.634 58.634 58.008 0.625 RESID 100 (Q): CB 27.718 27.718 28.335 -0.617 RESID 100 (Q): H 8.202 8.202 8.330 -0.128 RESID 101 (K): N 120.369 120.369 120.407 -0.038 RESID 101 (K): HA 3.934 3.934 4.106 -0.172 RESID 101 (K): CA 58.742 58.742 58.640 0.102 RESID 101 (K): CB 31.861 31.861 32.172 -0.311 RESID 101 (K): H 7.783 7.783 7.473 0.310 RESID 102 (L): N 117.862 117.862 117.615 0.247 RESID 102 (L): HA 4.157 4.157 4.149 0.008 RESID 102 (L): C 177.526 177.526 177.583 -0.057 RESID 102 (L): CA 55.174 55.174 55.860 -0.686 RESID 102 (L): CB 42.966 42.966 42.321 0.645 RESID 102 (L): H 7.512 7.512 7.759 -0.247 RESID 103 (G): N 108.863 108.863 105.575 3.288 RESID 103 (G): C 174.353 174.353 174.177 0.176 RESID 103 (G): CA 45.565 45.565 44.536 1.029 RESID 103 (G): H 7.851 7.851 7.490 0.361 RESID 104 (V): N 120.506 120.506 121.696 -1.190 RESID 104 (V): HA 3.852 3.852 4.369 -0.517 RESID 104 (V): CA 61.751 61.751 60.803 0.948 RESID 104 (V): CB 32.824 32.824 33.310 -0.486 RESID 104 (V): H 7.726 7.726 7.449 0.277 RESID 105 (Q): N 124.776 124.776 126.635 -1.859 RESID 105 (Q): HA 4.107 4.107 4.885 -0.778 RESID 105 (Q): CA 55.170 55.170 54.297 0.873 RESID 105 (Q): CB 28.783 28.783 28.168 0.615 RESID 105 (Q): H 8.245 8.245 8.825 -0.580 RESID 106 (V): HA 3.461 3.461 3.808 -0.347 RESID 106 (V): C 179.182 179.182 176.669 2.513 RESID 106 (V): CA 64.553 64.553 63.808 0.745 RESID 106 (V): CB 30.309 30.309 31.710 -1.401 RESID 106 (V): H 8.504 8.504 8.782 -0.278 RESID 107 (R): HA 4.240 4.240 4.016 0.224 RESID 108 (E): HA 3.619 3.619 4.275 -0.656 RESID 108 (E): CA 59.746 59.746 57.114 2.632 RESID 108 (E): CB 29.234 29.234 30.394 -1.160 RESID 108 (E): H 8.690 8.690 7.624 1.066 RESID 110 (L): HA 4.042 4.042 4.103 -0.061 RESID 110 (L): CA 56.360 56.360 57.399 -1.039 RESID 110 (L): CB 42.120 42.120 41.803 0.316 RESID 111 (L): N 116.974 116.974 116.701 0.273 RESID 111 (L): HA 4.083 4.083 4.107 -0.024 RESID 111 (L): C 177.598 177.598 178.476 -0.878 RESID 111 (L): CA 55.628 55.628 56.861 -1.233 RESID 111 (L): CB 40.977 40.977 41.570 -0.593 RESID 111 (L): H 7.791 7.791 7.693 0.098 RESID 112 (R): N 119.231 119.231 119.485 -0.254 RESID 112 (R): HA 4.152 4.152 4.348 -0.196 RESID 112 (R): C 176.246 176.246 176.044 0.202 RESID 112 (R): CA 56.180 56.180 56.935 -0.755 RESID 112 (R): CB 30.340 30.340 31.100 -0.760 RESID 112 (R): H 7.528 7.528 7.836 -0.308 RESID 113 (A): N 123.896 123.896 120.976 2.920 RESID 113 (A): HA 4.139 4.139 4.413 -0.274 RESID 113 (A): C 177.783 177.783 176.115 1.668 RESID 113 (A): CA 52.649 52.649 52.495 0.154 RESID 113 (A): CB 18.618 18.618 20.063 -1.445 RESID 113 (A): H 7.954 7.954 8.214 -0.260 RESID 114 (Q): N 118.555 118.555 124.018 -5.463 RESID 114 (Q): HA 4.159 4.159 4.447 -0.288 RESID 114 (Q): C 175.815 175.815 175.287 0.528 RESID 114 (Q): CA 55.551 55.551 54.445 1.106 RESID 114 (Q): CB 29.023 29.023 27.152 1.871 RESID 114 (Q): H 8.121 8.121 8.629 -0.508 RESID 115 (E): N 121.589 121.589 121.089 0.500 RESID 115 (E): HA 4.130 4.130 4.740 -0.610 RESID 115 (E): C 175.637 175.637 175.494 0.143 RESID 115 (E): CA 55.779 55.779 56.032 -0.253 RESID 115 (E): CB 30.038 30.038 30.916 -0.878 RESID 115 (E): H 8.164 8.164 8.139 0.025 RESID 116 (A): N 126.435 126.435 127.749 -1.314 RESID 116 (A): HA 4.459 4.459 4.668 -0.209 RESID 116 (A): CA 50.094 50.094 50.296 -0.202 RESID 116 (A): CB 17.622 17.622 19.536 -1.914 RESID 116 (A): H 8.266 8.266 8.573 -0.307 RESID 117 (P): HA 4.304 4.304 4.482 -0.178 RESID 117 (P): C 177.580 177.580 176.936 0.644 RESID 117 (P): CA 62.789 62.789 62.758 0.031 RESID 117 (P): CB 31.812 31.812 30.310 1.502 RESID 118 (G): N 109.304 109.304 111.544 -2.240 RESID 118 (G): C 173.872 173.872 173.552 0.320 RESID 118 (G): CA 45.014 45.014 44.680 0.334 RESID 118 (G): H 8.425 8.425 8.274 0.151 RESID 119 (Q): N 120.070 120.070 122.211 -2.141 RESID 119 (Q): HA 4.214 4.214 4.599 -0.385 RESID 119 (Q): C 174.692 174.692 175.013 -0.321 RESID 119 (Q): CA 55.442 55.442 55.441 0.000 RESID 119 (Q): CB 29.308 29.308 29.636 -0.328 RESID 119 (Q): H 8.081 8.081 7.951 0.130 N HA C CA CB H RESID 6 (D): -0.466 -0.073 ----- -0.011 -1.437 0.002 RESID 7 (P): ----- 0.087 1.016 -0.557 -0.516 ----- RESID 8 (F): 4.474 -0.085 ----- -0.723 -3.486 0.470 RESID 9 (T): -2.373 -0.124 2.018 -2.167 -0.110 -0.433 RESID 10 (M): -2.028 -0.458 0.075 -1.353 ----- -0.237 RESID 11 (L): ----- -0.169 ----- 0.999 3.493 ----- RESID 12 (P): ----- -0.053 ----- -0.404 -0.766 ----- RESID 13 (R): -3.267 -0.282 -0.983 0.820 0.701 -0.529 RESID 14 (L): -1.514 0.307 -0.343 -1.663 0.663 -0.135 RESID 15 (C): -0.317 -0.019 -0.687 0.490 2.755 -0.059 RESID 16 (C): -0.315 -0.560 -1.448 1.241 0.123 0.197 RESID 17 (L): 2.702 -0.323 0.693 1.982 -0.795 0.673 RESID 18 (E): 1.978 -0.030 -0.380 -0.231 -0.786 -0.168 RESID 19 (K): -3.678 -0.437 0.214 2.111 -0.261 -0.481 RESID 20 (G): -2.253 ----- ----- 0.260 ----- -1.807 RESID 21 (P): ----- -0.091 0.397 -0.178 -0.398 ----- RESID 22 (N): -2.231 0.106 0.519 -1.117 -0.081 0.279 RESID 23 (G): -0.860 ----- 0.981 -0.621 ----- -0.154 RESID 24 (Y): -3.228 -0.444 0.650 2.033 0.685 0.256 RESID 25 (G): -1.157 ----- -0.260 0.281 ----- -0.168 RESID 26 (F): -5.921 -0.232 -1.707 -0.502 -0.139 -0.927 RESID 27 (H): -2.399 -0.006 0.922 -0.799 0.140 -1.481 RESID 28 (L): 1.726 0.213 1.340 -0.033 -0.486 0.774 RESID 29 (H): -1.826 -0.337 -0.055 1.978 -0.540 0.409 RESID 30 (G): 1.313 ----- -0.949 -0.482 ----- -0.143 RESID 31 (E): -4.002 -0.161 -1.098 -1.233 1.409 0.419 RESID 32 (K): -1.463 -0.110 0.735 0.116 0.137 -0.315 RESID 33 (G): -0.990 ----- -0.996 0.137 ----- 0.444 RESID 34 (K): -2.226 0.107 0.119 -1.029 1.601 -0.108 RESID 35 (L): 9.862 -0.323 2.174 0.749 0.254 0.122 RESID 36 (G): 5.101 ----- 0.471 0.963 ----- 1.062 RESID 37 (Q): -0.663 -0.275 -0.875 0.016 0.608 0.629 RESID 38 (Y): -0.515 0.121 0.424 -0.848 -0.127 -0.323 RESID 39 (I): -1.220 -0.059 -0.797 -1.988 -0.840 0.866 RESID 40 (R): 0.470 -0.330 -0.554 0.337 -1.099 -0.006 RESID 41 (L): -3.311 -0.344 -0.621 0.039 -0.730 -0.790 RESID 42 (V): 1.475 -0.459 -0.301 0.584 0.223 0.186 RESID 43 (E): -0.336 -0.184 ----- -0.012 -1.008 0.077 RESID 44 (P): ----- 0.095 0.490 -0.631 -0.245 ----- RESID 45 (G): 0.939 ----- -0.524 0.642 ----- 0.690 RESID 46 (S): -1.763 -0.303 ----- 1.000 -0.778 -0.156 RESID 47 (P): ----- -0.079 1.973 0.304 0.626 ----- RESID 48 (A): -4.610 -0.218 -2.652 -0.233 2.055 0.080 RESID 49 (E): 2.048 -0.198 1.205 -0.107 0.386 -0.179 RESID 50 (K): 1.571 -0.178 -0.335 0.324 -0.450 0.608 RESID 51 (A): -0.597 0.081 0.798 -0.061 0.599 0.104 RESID 52 (G): -1.648 ----- 0.744 -0.079 ----- -0.044 RESID 53 (L): -0.687 -0.471 -1.194 0.379 1.326 -0.555 RESID 54 (L): -4.987 -0.152 0.460 -0.481 0.141 0.679 RESID 55 (A): -5.296 -0.573 1.711 -0.179 -1.000 -0.052 RESID 56 (G): -1.046 ----- 0.304 -0.390 ----- 0.872 RESID 57 (D): -0.616 -0.151 -0.167 -0.922 -0.271 0.124 RESID 58 (R): -0.680 -0.706 0.223 -0.674 0.539 -0.119 RESID 59 (L): -2.136 -0.406 -0.740 -0.026 0.397 -0.763 RESID 60 (V): -1.125 -0.273 ----- 0.954 -1.180 -0.135 RESID 61 (E): -5.452 0.070 1.524 -0.744 0.471 -0.424 RESID 62 (V): -5.608 -0.258 -0.115 -0.449 -1.263 -0.634 RESID 63 (N): 1.194 -0.131 -0.401 -0.525 -1.462 0.333 RESID 64 (G): -1.242 ----- -0.014 -0.016 ----- 0.185 RESID 65 (E): -0.911 -0.057 -0.178 0.382 -1.583 -0.022 RESID 66 (N): -1.571 0.004 0.951 0.741 0.824 -0.010 RESID 67 (V): 0.544 -0.352 0.176 -1.056 -0.947 -0.513 RESID 68 (E): 0.697 -0.241 0.318 0.683 1.187 0.359 RESID 69 (K): -0.829 -0.404 0.569 0.543 -0.398 0.682 RESID 70 (E): -0.223 -0.285 0.124 1.247 0.429 -0.314 RESID 71 (T): -5.000 -0.160 -0.783 -0.946 1.164 -0.293 RESID 72 (H): -2.300 -0.789 -1.937 -0.495 -1.600 0.402 RESID 73 (Q): -2.013 -0.263 0.353 -0.730 -0.518 -0.142 RESID 74 (Q): 0.569 -0.194 0.451 -0.147 -0.204 -0.121 RESID 75 (V): 0.347 -0.367 0.276 1.018 -0.274 0.109 RESID 76 (V): -1.238 -0.147 0.652 0.247 0.252 -0.063 RESID 77 (S): 0.242 -0.142 -0.025 0.064 -0.715 -0.210 RESID 78 (R): 0.174 -0.206 0.403 0.057 0.341 0.296 RESID 79 (I): -0.484 -0.355 -0.430 -0.252 -0.489 -0.432 RESID 80 (R): 0.193 -0.241 0.209 1.352 0.609 0.370 RESID 81 (A): -1.029 -0.196 -0.067 -0.033 -0.201 -0.034 RESID 82 (A): 0.989 0.054 0.323 -0.579 -2.184 -0.034 RESID 83 (L): -1.683 -0.162 -1.111 -0.404 -1.144 -0.607 RESID 84 (N): 0.802 -0.159 -0.618 0.785 0.412 0.094 RESID 85 (A): 3.160 -0.002 0.695 0.628 -0.823 0.312 RESID 86 (V): -3.867 0.275 -2.371 -0.183 -1.188 -0.270 RESID 87 (R): -1.496 0.361 0.285 0.296 2.151 -0.320 RESID 88 (L): -0.831 0.122 -1.165 -1.218 0.501 0.041 RESID 89 (L): -1.385 0.227 0.810 -0.073 -0.233 -0.276 RESID 90 (V): -3.083 0.083 0.647 -1.344 0.671 0.093 RESID 91 (V): -8.368 0.194 0.168 -0.824 -0.553 -0.510 RESID 92 (D): -1.274 0.282 ----- 0.078 -1.835 -0.909 RESID 93 (P): ----- 0.174 ----- 0.484 0.261 ----- RESID 94 (E): 1.878 -0.072 0.459 -0.252 -0.158 0.004 RESID 95 (T): 3.699 -0.315 -0.287 -1.600 -1.208 -0.559 RESID 96 (D): -1.940 -0.047 0.183 -1.879 0.101 -0.483 RESID 97 (E): -2.179 -0.052 -0.084 -0.354 -0.623 -0.052 RESID 98 (Q): 0.476 -0.120 0.228 -0.220 -0.592 0.146 RESID 99 (L): -1.284 0.048 ----- 0.172 -1.714 -0.085 RESID 100 (Q): 0.783 -0.475 ----- 0.625 -0.617 -0.128 RESID 101 (K): -0.038 -0.172 ----- 0.102 -0.311 0.310 RESID 102 (L): 0.247 0.008 -0.057 -0.686 0.645 -0.247 RESID 103 (G): 3.288 ----- 0.176 1.029 ----- 0.361 RESID 104 (V): -1.190 -0.517 ----- 0.948 -0.486 0.277 RESID 105 (Q): -1.859 -0.778 ----- 0.873 0.615 -0.580 RESID 106 (V): ----- -0.347 2.513 0.745 -1.401 -0.278 RESID 107 (R): ----- 0.224 ----- ----- ----- ----- RESID 108 (E): ----- -0.656 ----- 2.632 -1.160 1.066 RESID 110 (L): ----- -0.061 ----- -1.039 0.316 ----- RESID 111 (L): 0.273 -0.024 -0.878 -1.233 -0.593 0.098 RESID 112 (R): -0.254 -0.196 0.202 -0.755 -0.760 -0.308 RESID 113 (A): 2.920 -0.274 1.668 0.154 -1.445 -0.260 RESID 114 (Q): -5.463 -0.288 0.528 1.106 1.871 -0.508 RESID 115 (E): 0.500 -0.610 0.143 -0.253 -0.878 0.025 RESID 116 (A): -1.314 -0.209 ----- -0.202 -1.914 -0.307 RESID 117 (P): ----- -0.178 0.644 0.031 1.502 ----- RESID 118 (G): -2.240 ----- 0.320 0.334 ----- 0.151 RESID 119 (Q): -2.141 -0.385 -0.321 0.000 -0.328 0.130 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 102 Average Difference: 0.873 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 126 Average Difference: 0.119 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 95 Average Difference: -0.088 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 113 Average Difference: 0.028 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 100 Average Difference: 0.163 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 104 Average Difference: 0.039 +/- 0.469 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 122.482 -2.791 RESID 5 (I): HA 4.058 4.058 4.225 -0.167 RESID 5 (I): C 175.649 175.649 175.525 0.124 RESID 5 (I): CA 60.596 60.596 61.446 -0.849 RESID 5 (I): CB 38.674 38.674 38.808 -0.134 RESID 5 (I): H 8.370 8.370 8.161 0.209 RESID 6 (D): N 126.564 126.564 128.249 -1.685 RESID 6 (D): HA 4.690 4.690 4.880 -0.190 RESID 6 (D): CA 52.261 52.261 51.832 0.429 RESID 6 (D): CB 40.555 40.555 41.839 -1.284 RESID 6 (D): H 8.373 8.373 8.446 -0.073 RESID 7 (P): HA 4.160 4.160 4.195 -0.035 RESID 7 (P): C 176.417 176.417 175.215 1.202 RESID 7 (P): CA 63.051 63.051 63.866 -0.815 RESID 7 (P): CB 31.680 31.680 32.259 -0.579 RESID 8 (F): N 117.858 117.858 114.529 3.329 RESID 8 (F): HA 4.544 4.544 4.669 -0.125 RESID 8 (F): CA 57.253 57.253 57.458 -0.205 RESID 8 (F): CB 38.444 38.444 42.319 -3.875 RESID 8 (F): H 7.974 7.974 7.538 0.436 RESID 9 (T): N 112.459 112.459 117.164 -4.705 RESID 9 (T): HA 4.338 4.338 4.474 -0.136 RESID 9 (T): C 175.888 175.888 173.356 2.532 RESID 9 (T): CA 60.827 60.827 62.428 -1.601 RESID 9 (T): CB 69.387 69.387 69.943 -0.556 RESID 9 (T): H 7.927 7.927 8.581 -0.654 RESID 10 (M): N 121.338 121.338 123.494 -2.156 RESID 10 (M): HA 4.310 4.310 4.262 0.048 RESID 10 (M): C 174.386 174.386 174.317 0.069 RESID 10 (M): CA 52.415 52.415 55.399 -2.984 RESID 10 (M): H 7.648 7.648 8.759 -1.111 RESID 11 (L): HA 4.690 4.690 4.574 0.116 RESID 11 (L): CA 52.606 52.606 51.731 0.875 RESID 11 (L): CB 44.079 44.079 40.169 3.910 RESID 12 (P): HA 4.617 4.617 4.446 0.171 RESID 12 (P): CA 62.265 62.265 62.970 -0.705 RESID 12 (P): CB 31.826 31.826 32.457 -0.631 RESID 13 (R): N 118.005 118.005 116.938 1.067 RESID 13 (R): HA 4.384 4.384 4.609 -0.225 RESID 13 (R): C 173.498 173.498 174.197 -0.699 RESID 13 (R): CA 54.675 54.675 54.368 0.307 RESID 13 (R): CB 32.565 32.565 33.011 -0.446 RESID 13 (R): H 8.484 8.484 7.804 0.680 RESID 14 (L): N 124.897 124.897 122.515 2.382 RESID 14 (L): HA 4.868 4.868 4.396 0.472 RESID 14 (L): C 176.144 176.144 176.325 -0.181 RESID 14 (L): CA 53.047 53.047 54.719 -1.672 RESID 14 (L): CB 42.957 42.957 42.472 0.485 RESID 14 (L): H 8.520 8.520 8.464 0.056 RESID 15 (C): N 127.167 127.167 127.691 -0.524 RESID 15 (C): HA 4.591 4.591 4.520 0.071 RESID 15 (C): C 173.408 173.408 174.085 -0.677 RESID 15 (C): CA 57.454 57.454 58.956 -1.502 RESID 15 (C): CB 29.325 29.325 26.398 2.928 RESID 15 (C): H 9.247 9.247 9.132 0.115 RESID 16 (C): N 125.133 125.133 126.614 -1.481 RESID 16 (C): HA 4.736 4.736 4.959 -0.223 RESID 16 (C): C 172.784 172.784 174.339 -1.555 RESID 16 (C): CA 58.040 58.040 58.810 -0.770 RESID 16 (C): CB 27.242 27.242 27.366 -0.124 RESID 16 (C): H 9.049 9.049 8.917 0.132 RESID 17 (L): N 124.624 124.624 122.395 2.229 RESID 17 (L): HA 4.652 4.652 4.976 -0.324 RESID 17 (L): C 175.672 175.672 174.893 0.779 RESID 17 (L): CA 55.224 55.224 53.395 1.829 RESID 17 (L): CB 44.042 44.042 44.827 -0.785 RESID 17 (L): H 8.750 8.750 8.491 0.259 RESID 18 (E): N 121.610 121.610 120.530 1.080 RESID 18 (E): HA 4.760 4.760 4.865 -0.105 RESID 18 (E): C 175.548 175.548 176.076 -0.528 RESID 18 (E): CA 54.861 54.861 54.947 -0.086 RESID 18 (E): CB 31.312 31.312 32.205 -0.893 RESID 18 (E): H 8.304 8.304 8.509 -0.205 RESID 19 (K): N 123.922 123.922 126.866 -2.944 RESID 19 (K): HA 3.110 3.110 3.689 -0.579 RESID 19 (K): C 176.635 176.635 176.383 0.252 RESID 19 (K): CA 58.488 58.488 56.853 1.635 RESID 19 (K): CB 32.325 32.325 32.526 -0.201 RESID 19 (K): H 8.131 8.131 8.606 -0.475 RESID 20 (G): N 112.282 112.282 114.599 -2.317 RESID 20 (G): CA 44.045 44.045 44.474 -0.429 RESID 20 (G): H 6.955 6.955 8.800 -1.845 RESID 21 (P): HA 4.177 4.177 4.447 -0.270 RESID 21 (P): C 177.081 177.081 176.784 0.297 RESID 21 (P): CA 64.322 64.322 64.263 0.059 RESID 21 (P): CB 31.581 31.581 32.231 -0.650 RESID 22 (N): N 114.637 114.637 116.812 -2.175 RESID 22 (N): HA 4.919 4.919 4.818 0.101 RESID 22 (N): C 175.102 175.102 174.541 0.561 RESID 22 (N): CA 51.618 51.618 52.300 -0.682 RESID 22 (N): CB 38.930 38.930 39.147 -0.217 RESID 22 (N): H 8.462 8.462 8.239 0.223 RESID 23 (G): N 107.193 107.193 108.774 -1.581 RESID 23 (G): C 174.932 174.932 173.459 1.473 RESID 23 (G): CA 44.426 44.426 45.861 -1.435 RESID 23 (G): H 7.499 7.499 7.507 -0.008 RESID 24 (Y): N 119.910 119.910 123.136 -3.226 RESID 24 (Y): HA 4.309 4.309 4.787 -0.478 RESID 24 (Y): C 177.188 177.188 175.634 1.554 RESID 24 (Y): CA 60.745 60.745 57.313 3.432 RESID 24 (Y): CB 40.447 40.447 40.845 -0.398 RESID 24 (Y): H 8.894 8.894 8.274 0.620 RESID 25 (G): N 104.016 104.016 106.597 -2.581 RESID 25 (G): C 173.020 173.020 172.812 0.208 RESID 25 (G): CA 45.521 45.521 45.328 0.193 RESID 25 (G): H 8.394 8.394 8.384 0.010 RESID 26 (F): N 110.891 110.891 117.521 -6.630 RESID 26 (F): HA 5.639 5.639 5.869 -0.230 RESID 26 (F): C 172.250 172.250 173.721 -1.471 RESID 26 (F): CA 54.106 54.106 53.877 0.229 RESID 26 (F): CB 41.690 41.690 41.938 -0.249 RESID 26 (F): H 6.711 6.711 7.423 -0.713 RESID 27 (H): N 118.261 118.261 121.224 -2.963 RESID 27 (H): HA 4.784 4.784 4.815 -0.031 RESID 27 (H): C 174.659 174.659 173.618 1.041 RESID 27 (H): CA 54.557 54.557 55.129 -0.572 RESID 27 (H): CB 32.844 32.844 32.691 0.153 RESID 27 (H): H 7.964 7.964 9.322 -1.358 RESID 28 (L): N 125.694 125.694 125.766 -0.072 RESID 28 (L): HA 5.485 5.485 5.057 0.428 RESID 28 (L): C 176.849 176.849 175.923 0.926 RESID 28 (L): CA 53.663 53.663 53.659 0.004 RESID 28 (L): CB 45.031 45.031 44.758 0.273 RESID 28 (L): H 9.554 9.554 8.727 0.827 RESID 29 (H): N 119.263 119.263 120.340 -1.077 RESID 29 (H): HA 4.761 4.761 5.136 -0.375 RESID 29 (H): C 173.447 173.447 173.436 0.011 RESID 29 (H): CA 55.791 55.791 54.245 1.546 RESID 29 (H): CB 32.836 32.836 33.511 -0.675 RESID 29 (H): H 9.625 9.625 9.465 0.160 RESID 30 (G): N 110.254 110.254 108.941 1.313 RESID 30 (G): C 172.917 172.917 173.581 -0.664 RESID 30 (G): CA 43.983 43.983 44.599 -0.616 RESID 30 (G): H 8.403 8.403 8.624 -0.221 RESID 31 (E): N 119.753 119.753 122.571 -2.818 RESID 31 (E): HA 4.283 4.283 4.338 -0.055 RESID 31 (E): C 175.939 175.939 176.111 -0.172 RESID 31 (E): CA 54.431 54.431 56.115 -1.684 RESID 31 (E): CB 32.343 32.343 30.815 1.528 RESID 31 (E): H 9.060 9.060 8.619 0.441 RESID 32 (K): N 124.046 124.046 120.227 3.819 RESID 32 (K): HA 3.914 3.914 4.438 -0.524 RESID 32 (K): C 177.776 177.776 177.370 0.406 RESID 32 (K): CA 57.714 57.714 55.944 1.770 RESID 32 (K): CB 31.831 31.831 32.538 -0.706 RESID 32 (K): H 8.424 8.424 8.437 -0.013 RESID 33 (G): N 113.177 113.177 113.396 -0.219 RESID 33 (G): C 173.408 173.408 174.072 -0.664 RESID 33 (G): CA 45.033 45.033 45.410 -0.377 RESID 33 (G): H 8.856 8.856 8.817 0.039 RESID 34 (K): N 118.719 118.719 118.549 0.170 RESID 34 (K): HA 4.640 4.640 4.500 0.140 RESID 34 (K): C 176.528 176.528 176.392 0.136 RESID 34 (K): CA 54.557 54.557 55.524 -0.967 RESID 34 (K): CB 34.863 34.863 33.607 1.256 RESID 34 (K): H 7.790 7.790 7.630 0.160 RESID 35 (L): N 124.084 124.084 114.052 10.032 RESID 35 (L): HA 4.485 4.485 4.801 -0.316 RESID 35 (L): C 177.646 177.646 177.142 0.504 RESID 35 (L): CA 54.662 54.662 54.472 0.190 RESID 35 (L): CB 42.676 42.676 43.356 -0.680 RESID 35 (L): H 8.759 8.759 8.607 0.152 RESID 36 (G): N 110.962 110.962 106.050 4.912 RESID 36 (G): C 173.070 173.070 172.993 0.077 RESID 36 (G): CA 44.526 44.526 43.490 1.036 RESID 36 (G): H 8.533 8.533 7.760 0.773 RESID 37 (Q): N 117.136 117.136 116.963 0.173 RESID 37 (Q): HA 4.489 4.489 4.367 0.122 RESID 37 (Q): C 173.925 173.925 174.711 -0.786 RESID 37 (Q): CA 53.806 53.806 53.798 0.008 RESID 37 (Q): CB 31.843 31.843 31.660 0.183 RESID 37 (Q): H 8.885 8.885 8.151 0.734 RESID 38 (Y): N 119.053 119.053 117.668 1.385 RESID 38 (Y): HA 5.195 5.195 5.076 0.119 RESID 38 (Y): C 176.110 176.110 175.487 0.623 RESID 38 (Y): CA 55.230 55.230 56.038 -0.807 RESID 38 (Y): CB 41.982 41.982 41.997 -0.015 RESID 38 (Y): H 8.719 8.719 9.028 -0.309 RESID 39 (I): N 120.624 120.624 122.029 -1.405 RESID 39 (I): HA 4.250 4.250 4.326 -0.076 RESID 39 (I): C 175.797 175.797 176.677 -0.880 RESID 39 (I): CA 60.231 60.231 62.217 -1.986 RESID 39 (I): CB 35.394 35.394 36.475 -1.081 RESID 39 (I): H 9.208 9.208 8.741 0.467 RESID 40 (R): N 130.372 130.372 127.499 2.873 RESID 40 (R): HA 4.087 4.087 4.463 -0.376 RESID 40 (R): C 174.846 174.846 175.842 -0.996 RESID 40 (R): CA 56.610 56.610 56.113 0.497 RESID 40 (R): CB 31.315 31.315 31.956 -0.641 RESID 40 (R): H 9.240 9.240 9.234 0.006 RESID 41 (L): N 116.642 116.642 120.051 -3.409 RESID 41 (L): HA 4.358 4.358 4.700 -0.342 RESID 41 (L): C 173.658 173.658 174.496 -0.838 RESID 41 (L): CA 54.685 54.685 54.576 0.109 RESID 41 (L): CB 45.215 45.215 45.547 -0.332 RESID 41 (L): H 7.130 7.130 7.973 -0.843 RESID 42 (V): N 125.934 125.934 124.351 1.583 RESID 42 (V): HA 4.355 4.355 4.733 -0.378 RESID 42 (V): C 175.548 175.548 175.583 -0.035 RESID 42 (V): CA 61.253 61.253 60.576 0.677 RESID 42 (V): CB 33.223 33.223 33.952 -0.729 RESID 42 (V): H 8.731 8.731 8.518 0.213 RESID 43 (E): N 128.285 128.285 128.618 -0.333 RESID 43 (E): HA 4.321 4.321 4.453 -0.132 RESID 43 (E): CA 54.660 54.660 54.860 -0.200 RESID 43 (E): CB 28.729 28.729 29.668 -0.938 RESID 43 (E): H 9.102 9.102 8.909 0.193 RESID 44 (P): HA 4.440 4.440 4.478 -0.037 RESID 44 (P): C 178.222 178.222 177.576 0.646 RESID 44 (P): CA 63.298 63.298 63.428 -0.130 RESID 44 (P): CB 31.388 31.388 31.163 0.225 RESID 45 (G): N 113.166 113.166 113.995 -0.829 RESID 45 (G): C 173.515 173.515 174.162 -0.647 RESID 45 (G): CA 45.525 45.525 45.105 0.421 RESID 45 (G): H 9.416 9.416 8.452 0.964 RESID 46 (S): N 114.219 114.219 115.351 -1.132 RESID 46 (S): HA 4.670 4.670 5.100 -0.430 RESID 46 (S): CA 57.103 57.103 55.727 1.376 RESID 46 (S): CB 64.458 64.458 64.951 -0.493 RESID 46 (S): H 7.422 7.422 7.601 -0.179 RESID 47 (P): HA 4.287 4.287 4.275 0.012 RESID 47 (P): C 179.487 179.487 178.027 1.460 RESID 47 (P): CA 65.337 65.337 65.146 0.191 RESID 47 (P): CB 32.339 32.339 31.669 0.670 RESID 48 (A): N 116.941 116.941 121.159 -4.218 RESID 48 (A): HA 3.808 3.808 3.927 -0.119 RESID 48 (A): C 177.063 177.063 179.408 -2.345 RESID 48 (A): CA 55.110 55.110 55.333 -0.223 RESID 48 (A): CB 20.174 20.174 18.200 1.974 RESID 48 (A): H 7.855 7.855 7.986 -0.131 RESID 49 (E): N 120.064 120.064 117.840 2.224 RESID 49 (E): HA 3.854 3.854 4.058 -0.204 RESID 49 (E): C 181.038 181.038 178.921 2.117 RESID 49 (E): CA 59.181 59.181 59.155 0.026 RESID 49 (E): CB 29.670 29.670 29.448 0.222 RESID 49 (E): H 7.732 7.732 7.766 -0.034 RESID 50 (K): N 120.570 120.570 118.084 2.486 RESID 50 (K): HA 3.924 3.924 4.139 -0.215 RESID 50 (K): C 177.580 177.580 178.047 -0.467 RESID 50 (K): CA 58.780 58.780 58.569 0.211 RESID 50 (K): CB 31.804 31.804 32.337 -0.534 RESID 50 (K): H 8.156 8.156 7.536 0.620 RESID 51 (A): N 117.482 117.482 117.884 -0.402 RESID 51 (A): HA 4.308 4.308 4.385 -0.077 RESID 51 (A): C 177.509 177.509 176.802 0.707 RESID 51 (A): CA 52.118 52.118 52.420 -0.302 RESID 51 (A): CB 20.195 20.195 20.084 0.111 RESID 51 (A): H 7.730 7.730 7.466 0.264 RESID 52 (G): N 103.549 103.549 105.647 -2.098 RESID 52 (G): C 174.888 174.888 174.184 0.704 RESID 52 (G): CA 45.023 45.023 44.825 0.198 RESID 52 (G): H 7.513 7.513 7.619 -0.106 RESID 53 (L): N 120.806 120.806 121.113 -0.307 RESID 53 (L): HA 3.856 3.856 4.373 -0.517 RESID 53 (L): C 174.692 174.692 174.902 -0.210 RESID 53 (L): CA 55.190 55.190 54.365 0.825 RESID 53 (L): CB 42.994 42.994 42.703 0.291 RESID 53 (L): H 7.420 7.420 8.160 -0.740 RESID 54 (L): N 122.726 122.726 123.056 -0.330 RESID 54 (L): HA 4.505 4.505 4.704 -0.199 RESID 54 (L): C 176.350 176.350 174.919 1.431 RESID 54 (L): CA 52.981 52.981 53.835 -0.854 RESID 54 (L): CB 45.564 45.564 46.939 -1.375 RESID 54 (L): H 8.546 8.546 8.112 0.434 RESID 55 (A): N 122.735 122.735 126.344 -3.609 RESID 55 (A): HA 3.731 3.731 4.317 -0.586 RESID 55 (A): C 179.077 179.077 177.674 1.403 RESID 55 (A): CA 53.000 53.000 53.291 -0.291 RESID 55 (A): CB 17.068 17.068 17.745 -0.677 RESID 55 (A): H 8.551 8.551 8.492 0.059 RESID 56 (G): N 112.553 112.553 113.090 -0.537 RESID 56 (G): C 174.638 174.638 173.970 0.668 RESID 56 (G): CA 44.481 44.481 45.012 -0.531 RESID 56 (G): H 9.450 9.450 8.330 1.120 RESID 57 (D): N 121.912 121.912 124.341 -2.429 RESID 57 (D): HA 4.547 4.547 4.643 -0.096 RESID 57 (D): C 174.539 174.539 175.142 -0.603 RESID 57 (D): CA 55.157 55.157 56.134 -0.977 RESID 57 (D): CB 41.484 41.484 41.532 -0.048 RESID 57 (D): H 7.948 7.948 8.029 -0.081 RESID 58 (R): N 122.512 122.512 124.089 -1.577 RESID 58 (R): HA 3.981 3.981 4.700 -0.719 RESID 58 (R): C 175.512 175.512 175.106 0.406 RESID 58 (R): CA 55.169 55.169 56.069 -0.900 RESID 58 (R): CB 32.435 32.435 31.932 0.503 RESID 58 (R): H 8.570 8.570 8.451 0.119 RESID 59 (L): N 126.506 126.506 128.292 -1.786 RESID 59 (L): HA 4.059 4.059 4.495 -0.436 RESID 59 (L): C 174.420 174.420 175.116 -0.696 RESID 59 (L): CA 55.179 55.179 55.151 0.028 RESID 59 (L): CB 42.475 42.475 42.544 -0.069 RESID 59 (L): H 7.917 7.917 8.689 -0.772 RESID 60 (V): N 124.914 124.914 125.858 -0.944 RESID 60 (V): HA 3.910 3.910 4.039 -0.129 RESID 60 (V): CA 63.788 63.788 63.713 0.075 RESID 60 (V): CB 32.805 32.805 33.051 -0.246 RESID 60 (V): H 8.781 8.781 9.122 -0.341 RESID 61 (E): N 112.868 112.868 118.585 -5.717 RESID 61 (E): HA 5.212 5.212 5.093 0.119 RESID 61 (E): C 175.717 175.717 174.304 1.413 RESID 61 (E): CA 54.186 54.186 54.894 -0.708 RESID 61 (E): CB 34.458 34.458 34.060 0.398 RESID 61 (E): H 7.332 7.332 7.730 -0.398 RESID 62 (V): N 118.357 118.357 123.441 -5.084 RESID 62 (V): HA 4.322 4.322 4.659 -0.337 RESID 62 (V): C 175.495 175.495 175.350 0.145 RESID 62 (V): CA 60.750 60.750 61.051 -0.301 RESID 62 (V): CB 33.376 33.376 34.113 -0.737 RESID 62 (V): H 8.342 8.342 8.912 -0.570 RESID 63 (N): N 129.063 129.063 125.924 3.139 RESID 63 (N): HA 4.179 4.179 4.409 -0.230 RESID 63 (N): C 175.051 175.051 175.416 -0.365 RESID 63 (N): CA 53.644 53.644 54.435 -0.791 RESID 63 (N): CB 36.328 36.328 37.276 -0.948 RESID 63 (N): H 9.830 9.830 9.506 0.324 RESID 64 (G): N 103.346 103.346 101.894 1.452 RESID 64 (G): C 173.276 173.276 173.242 0.034 RESID 64 (G): CA 45.043 45.043 45.121 -0.078 RESID 64 (G): H 9.222 9.222 8.812 0.410 RESID 65 (E): N 119.230 119.230 120.411 -1.181 RESID 65 (E): HA 4.489 4.489 4.627 -0.138 RESID 65 (E): C 174.745 174.745 174.962 -0.217 RESID 65 (E): CA 53.691 53.691 53.557 0.134 RESID 65 (E): CB 30.802 30.802 32.691 -1.889 RESID 65 (E): H 7.553 7.553 7.442 0.111 RESID 66 (N): N 123.478 123.478 124.872 -1.394 RESID 66 (N): HA 4.688 4.688 4.700 -0.012 RESID 66 (N): C 176.144 176.144 175.587 0.557 RESID 66 (N): CA 55.224 55.224 54.353 0.871 RESID 66 (N): CB 39.589 39.589 38.729 0.860 RESID 66 (N): H 8.865 8.865 8.845 0.020 RESID 67 (V): N 117.695 117.695 119.323 -1.628 RESID 67 (V): HA 4.503 4.503 4.813 -0.310 RESID 67 (V): C 177.475 177.475 176.712 0.763 RESID 67 (V): CA 59.756 59.756 60.816 -1.060 RESID 67 (V): CB 31.321 31.321 31.140 0.181 RESID 67 (V): H 8.210 8.210 8.829 -0.619 RESID 68 (E): N 122.899 122.899 122.987 -0.088 RESID 68 (E): HA 3.921 3.921 4.162 -0.241 RESID 68 (E): C 177.348 177.348 177.280 0.068 RESID 68 (E): CA 59.762 59.762 59.851 -0.089 RESID 68 (E): CB 31.210 31.210 29.717 1.493 RESID 68 (E): H 8.427 8.427 7.904 0.523 RESID 69 (K): N 113.848 113.848 114.292 -0.444 RESID 69 (K): HA 4.414 4.414 4.714 -0.300 RESID 69 (K): C 176.510 176.510 175.893 0.617 RESID 69 (K): CA 54.675 54.675 55.305 -0.630 RESID 69 (K): CB 31.762 31.762 33.369 -1.607 RESID 69 (K): H 8.576 8.576 8.100 0.476 RESID 70 (E): N 119.980 119.980 120.581 -0.601 RESID 70 (E): HA 4.361 4.361 4.313 0.048 RESID 70 (E): C 176.831 176.831 175.811 1.020 RESID 70 (E): CA 56.329 56.329 55.973 0.356 RESID 70 (E): CB 31.293 31.293 30.335 0.958 RESID 70 (E): H 6.994 6.994 7.433 -0.439 RESID 71 (T): N 110.696 110.696 108.105 2.591 RESID 71 (T): HA 4.270 4.270 4.863 -0.593 RESID 71 (T): C 174.812 174.812 175.804 -0.992 RESID 71 (T): CA 60.267 60.267 60.085 0.182 RESID 71 (T): CB 71.497 71.497 71.551 -0.054 RESID 71 (T): H 8.675 8.675 7.968 0.707 RESID 72 (H): N 118.876 118.876 120.848 -1.972 RESID 72 (H): HA 3.584 3.584 4.074 -0.490 RESID 72 (H): C 175.802 175.802 176.977 -1.175 RESID 72 (H): CA 60.717 60.717 61.577 -0.860 RESID 72 (H): CB 28.284 28.284 29.902 -1.618 RESID 72 (H): H 9.171 9.171 9.025 0.146 RESID 73 (Q): N 115.563 115.563 118.280 -2.717 RESID 73 (Q): HA 3.769 3.769 4.069 -0.300 RESID 73 (Q): C 179.060 179.060 178.281 0.779 RESID 73 (Q): CA 58.743 58.743 59.227 -0.484 RESID 73 (Q): CB 27.793 27.793 28.230 -0.437 RESID 73 (Q): H 8.666 8.666 8.774 -0.108 RESID 74 (Q): N 119.687 119.687 118.463 1.224 RESID 74 (Q): HA 3.837 3.837 4.055 -0.218 RESID 74 (Q): C 179.309 179.309 178.851 0.458 RESID 74 (Q): CA 58.723 58.723 58.765 -0.042 RESID 74 (Q): CB 28.754 28.754 28.943 -0.189 RESID 74 (Q): H 7.614 7.614 7.619 -0.005 RESID 75 (V): N 120.633 120.633 120.396 0.237 RESID 75 (V): HA 3.324 3.324 3.702 -0.378 RESID 75 (V): C 178.031 178.031 177.677 0.354 RESID 75 (V): CA 67.423 67.423 66.388 1.035 RESID 75 (V): CB 31.069 31.069 31.446 -0.377 RESID 75 (V): H 8.289 8.289 8.133 0.156 RESID 76 (V): N 118.966 118.966 120.570 -1.604 RESID 76 (V): HA 3.328 3.328 3.421 -0.093 RESID 76 (V): C 178.739 178.739 177.902 0.837 RESID 76 (V): CA 66.859 66.859 67.144 -0.285 RESID 76 (V): CB 30.847 30.847 31.172 -0.325 RESID 76 (V): H 8.364 8.364 8.314 0.050 RESID 77 (S): N 115.158 115.158 115.238 -0.080 RESID 77 (S): HA 3.994 3.994 4.152 -0.158 RESID 77 (S): C 176.849 176.849 176.742 0.107 RESID 77 (S): CA 62.162 62.162 62.406 -0.243 RESID 77 (S): CB 62.232 62.232 62.903 -0.671 RESID 77 (S): H 7.871 7.871 8.070 -0.199 RESID 78 (R): N 121.310 121.310 121.084 0.226 RESID 78 (R): HA 3.922 3.922 4.106 -0.184 RESID 78 (R): C 179.309 179.309 178.829 0.480 RESID 78 (R): CA 58.749 58.749 58.731 0.018 RESID 78 (R): CB 30.279 30.279 30.082 0.197 RESID 78 (R): H 7.469 7.469 7.319 0.150 RESID 79 (I): N 119.383 119.383 119.863 -0.480 RESID 79 (I): HA 3.403 3.403 3.758 -0.355 RESID 79 (I): C 178.364 178.364 178.418 -0.054 RESID 79 (I): CA 64.290 64.290 64.535 -0.245 RESID 79 (I): CB 37.224 37.224 37.711 -0.487 RESID 79 (I): H 7.759 7.759 8.038 -0.279 RESID 80 (R): N 119.497 119.497 118.512 0.985 RESID 80 (R): HA 3.978 3.978 4.222 -0.244 RESID 80 (R): C 177.544 177.544 177.471 0.073 RESID 80 (R): CA 58.730 58.730 57.523 1.207 RESID 80 (R): CB 29.828 29.828 29.736 0.091 RESID 80 (R): H 8.407 8.407 8.094 0.313 RESID 81 (A): N 118.814 118.814 120.192 -1.378 RESID 81 (A): HA 4.061 4.061 4.292 -0.231 RESID 81 (A): C 177.473 177.473 177.111 0.362 RESID 81 (A): CA 52.806 52.806 52.865 -0.059 RESID 81 (A): CB 18.604 18.604 19.099 -0.496 RESID 81 (A): H 7.392 7.392 7.469 -0.077 RESID 82 (A): N 121.771 121.771 121.100 0.671 RESID 82 (A): HA 4.310 4.310 4.268 0.042 RESID 82 (A): C 177.384 177.384 177.657 -0.273 RESID 82 (A): CA 51.604 51.604 52.054 -0.450 RESID 82 (A): CB 17.591 17.591 18.457 -0.866 RESID 82 (A): H 7.182 7.182 7.124 0.058 RESID 83 (L): N 122.357 122.357 125.628 -3.271 RESID 83 (L): HA 3.991 3.991 4.160 -0.169 RESID 83 (L): C 177.366 177.366 178.250 -0.884 RESID 83 (L): CA 56.977 56.977 57.262 -0.285 RESID 83 (L): CB 40.986 40.986 42.294 -1.308 RESID 83 (L): H 8.171 8.171 8.603 -0.432 RESID 84 (N): N 114.897 114.897 116.031 -1.134 RESID 84 (N): HA 4.618 4.618 4.659 -0.041 RESID 84 (N): C 173.651 173.651 174.116 -0.465 RESID 84 (N): CA 54.194 54.194 54.503 -0.309 RESID 84 (N): CB 39.903 39.903 39.742 0.161 RESID 84 (N): H 8.565 8.565 8.488 0.077 RESID 85 (A): N 124.026 124.026 120.093 3.933 RESID 85 (A): HA 5.071 5.071 5.129 -0.058 RESID 85 (A): C 175.751 175.751 174.848 0.903 RESID 85 (A): CA 52.110 52.110 51.451 0.659 RESID 85 (A): CB 21.156 21.156 22.354 -1.198 RESID 85 (A): H 7.808 7.808 7.431 0.377 RESID 86 (V): N 116.130 116.130 119.141 -3.011 RESID 86 (V): HA 4.592 4.592 4.507 0.085 RESID 86 (V): C 171.876 171.876 173.831 -1.955 RESID 86 (V): CA 59.748 59.748 59.846 -0.098 RESID 86 (V): CB 34.893 34.893 35.964 -1.071 RESID 86 (V): H 8.432 8.432 8.809 -0.377 RESID 87 (R): N 124.913 124.913 127.677 -2.764 RESID 87 (R): HA 4.998 4.998 4.776 0.222 RESID 87 (R): C 175.316 175.316 174.751 0.565 RESID 87 (R): CA 53.991 53.991 54.569 -0.578 RESID 87 (R): CB 31.805 31.805 31.135 0.670 RESID 87 (R): H 8.255 8.255 9.426 -1.171 RESID 88 (L): N 125.141 125.141 125.635 -0.494 RESID 88 (L): HA 4.950 4.950 4.953 -0.003 RESID 88 (L): C 173.836 173.836 175.058 -1.222 RESID 88 (L): CA 52.381 52.381 53.411 -1.030 RESID 88 (L): CB 43.952 43.952 44.394 -0.442 RESID 88 (L): H 9.041 9.041 9.034 0.007 RESID 89 (L): N 126.927 126.927 128.017 -1.090 RESID 89 (L): HA 5.177 5.177 4.736 0.441 RESID 89 (L): C 175.726 175.726 174.816 0.910 RESID 89 (L): CA 53.709 53.709 53.828 -0.119 RESID 89 (L): CB 43.514 43.514 43.712 -0.198 RESID 89 (L): H 8.484 8.484 8.839 -0.355 RESID 90 (V): N 119.770 119.770 122.876 -3.106 RESID 90 (V): HA 5.438 5.438 5.388 0.050 RESID 90 (V): C 174.157 174.157 173.459 0.698 RESID 90 (V): CA 57.971 57.971 59.106 -1.135 RESID 90 (V): CB 36.856 36.856 35.955 0.901 RESID 90 (V): H 9.001 9.001 7.973 1.028 RESID 91 (V): N 112.698 112.698 120.164 -7.466 RESID 91 (V): HA 4.709 4.709 4.534 0.175 RESID 91 (V): C 173.993 173.993 174.232 -0.239 RESID 91 (V): CA 58.983 58.983 59.427 -0.444 RESID 91 (V): CB 35.466 35.466 35.983 -0.517 RESID 91 (V): H 8.011 8.011 8.230 -0.219 RESID 92 (D): N 127.066 127.066 129.391 -2.325 RESID 92 (D): HA 5.006 5.006 4.995 0.011 RESID 92 (D): CA 53.078 53.078 52.777 0.301 RESID 92 (D): CB 39.764 39.764 41.687 -1.923 RESID 92 (D): H 7.878 7.878 8.819 -0.941 RESID 93 (P): HA 4.403 4.403 4.192 0.211 RESID 93 (P): CA 65.864 65.864 65.595 0.269 RESID 93 (P): CB 32.221 32.221 32.097 0.124 RESID 94 (E): N 119.504 119.504 117.307 2.197 RESID 94 (E): HA 4.050 4.050 4.551 -0.501 RESID 94 (E): C 179.182 179.182 179.057 0.125 RESID 94 (E): CA 59.218 59.218 58.869 0.349 RESID 94 (E): CB 28.950 28.950 29.259 -0.309 RESID 94 (E): H 8.156 8.156 8.390 -0.234 RESID 95 (T): N 120.651 120.651 117.399 3.252 RESID 95 (T): HA 3.751 3.751 4.040 -0.289 RESID 95 (T): C 175.888 175.888 176.134 -0.246 RESID 95 (T): CA 65.764 65.764 66.755 -0.991 RESID 95 (T): CB 67.338 67.338 68.816 -1.478 RESID 95 (T): H 8.315 8.315 7.605 0.710 RESID 96 (D): N 120.554 120.554 121.997 -1.443 RESID 96 (D): HA 4.233 4.233 4.330 -0.097 RESID 96 (D): C 178.275 178.275 178.140 0.135 RESID 96 (D): CA 56.221 56.221 57.913 -1.692 RESID 96 (D): CB 41.038 41.038 40.904 0.134 RESID 96 (D): H 8.381 8.381 8.650 -0.269 RESID 97 (E): N 117.457 117.457 118.871 -1.414 RESID 97 (E): HA 3.865 3.865 3.964 -0.099 RESID 97 (E): C 178.790 178.790 179.366 -0.576 RESID 97 (E): CA 59.209 59.209 59.207 0.002 RESID 97 (E): CB 29.046 29.046 29.466 -0.420 RESID 97 (E): H 7.727 7.727 7.681 0.046 RESID 98 (Q): N 118.704 118.704 118.317 0.387 RESID 98 (Q): HA 3.974 3.974 4.135 -0.161 RESID 98 (Q): C 178.756 178.756 178.713 0.043 RESID 98 (Q): CA 58.240 58.240 58.182 0.058 RESID 98 (Q): CB 27.932 27.932 28.863 -0.931 RESID 98 (Q): H 7.733 7.733 7.419 0.314 RESID 99 (L): N 119.242 119.242 119.431 -0.189 RESID 99 (L): HA 3.914 3.914 3.956 -0.042 RESID 99 (L): CA 57.719 57.719 57.461 0.258 RESID 99 (L): CB 39.883 39.883 41.560 -1.677 RESID 99 (L): H 8.494 8.494 8.717 -0.223 RESID 100 (Q): N 118.689 118.689 118.361 0.328 RESID 100 (Q): HA 3.964 3.964 3.971 -0.007 RESID 100 (Q): CA 58.634 58.634 58.938 -0.305 RESID 100 (Q): CB 27.718 27.718 28.037 -0.319 RESID 100 (Q): H 8.202 8.202 8.624 -0.422 RESID 101 (K): N 120.369 120.369 119.098 1.271 RESID 101 (K): HA 3.934 3.934 4.125 -0.191 RESID 101 (K): CA 58.742 58.742 58.108 0.634 RESID 101 (K): CB 31.861 31.861 32.362 -0.501 RESID 101 (K): H 7.783 7.783 7.542 0.241 RESID 102 (L): N 117.862 117.862 118.256 -0.394 RESID 102 (L): HA 4.157 4.157 4.054 0.103 RESID 102 (L): C 177.526 177.526 177.713 -0.187 RESID 102 (L): CA 55.174 55.174 56.116 -0.942 RESID 102 (L): CB 42.966 42.966 42.659 0.307 RESID 102 (L): H 7.512 7.512 7.593 -0.081 RESID 103 (G): N 108.863 108.863 105.200 3.663 RESID 103 (G): C 174.353 174.353 172.912 1.441 RESID 103 (G): CA 45.565 45.565 44.861 0.704 RESID 103 (G): H 7.851 7.851 8.060 -0.209 RESID 104 (V): N 120.506 120.506 123.595 -3.089 RESID 104 (V): HA 3.852 3.852 4.178 -0.326 RESID 104 (V): CA 61.751 61.751 62.015 -0.264 RESID 104 (V): CB 32.824 32.824 31.088 1.736 RESID 104 (V): H 7.726 7.726 8.725 -0.999 RESID 105 (Q): N 124.776 124.776 126.394 -1.618 RESID 105 (Q): HA 4.107 4.107 4.655 -0.548 RESID 105 (Q): CA 55.170 55.170 54.739 0.431 RESID 105 (Q): CB 28.783 28.783 28.911 -0.128 RESID 105 (Q): H 8.245 8.245 8.241 0.004 RESID 106 (V): HA 3.461 3.461 3.754 -0.293 RESID 106 (V): C 179.182 179.182 176.547 2.635 RESID 106 (V): CA 64.553 64.553 64.134 0.419 RESID 106 (V): CB 30.309 30.309 31.780 -1.472 RESID 106 (V): H 8.504 8.504 8.051 0.453 RESID 107 (R): HA 4.240 4.240 4.008 0.232 RESID 108 (E): HA 3.619 3.619 4.348 -0.729 RESID 108 (E): CA 59.746 59.746 57.117 2.629 RESID 108 (E): CB 29.234 29.234 30.727 -1.494 RESID 108 (E): H 8.690 8.690 7.902 0.788 RESID 110 (L): HA 4.042 4.042 3.962 0.080 RESID 110 (L): CA 56.360 56.360 56.809 -0.448 RESID 110 (L): CB 42.120 42.120 41.706 0.414 RESID 111 (L): N 116.974 116.974 119.188 -2.214 RESID 111 (L): HA 4.083 4.083 4.054 0.029 RESID 111 (L): C 177.598 177.598 178.857 -1.259 RESID 111 (L): CA 55.628 55.628 57.580 -1.952 RESID 111 (L): CB 40.977 40.977 41.593 -0.616 RESID 111 (L): H 7.791 7.791 7.531 0.260 RESID 112 (R): N 119.231 119.231 117.920 1.311 RESID 112 (R): HA 4.152 4.152 4.240 -0.088 RESID 112 (R): C 176.246 176.246 178.237 -1.991 RESID 112 (R): CA 56.180 56.180 57.705 -1.525 RESID 112 (R): CB 30.340 30.340 29.778 0.562 RESID 112 (R): H 7.528 7.528 7.681 -0.153 RESID 113 (A): N 123.896 123.896 121.977 1.919 RESID 113 (A): HA 4.139 4.139 4.233 -0.094 RESID 113 (A): C 177.783 177.783 178.143 -0.360 RESID 113 (A): CA 52.649 52.649 54.152 -1.503 RESID 113 (A): CB 18.618 18.618 18.814 -0.195 RESID 113 (A): H 7.954 7.954 7.430 0.524 RESID 114 (Q): N 118.555 118.555 116.471 2.084 RESID 114 (Q): HA 4.159 4.159 4.217 -0.058 RESID 114 (Q): C 175.815 175.815 175.485 0.330 RESID 114 (Q): CA 55.551 55.551 55.652 -0.101 RESID 114 (Q): CB 29.023 29.023 28.885 0.138 RESID 114 (Q): H 8.121 8.121 8.136 -0.015 RESID 115 (E): N 121.589 121.589 118.935 2.654 RESID 115 (E): HA 4.130 4.130 4.509 -0.379 RESID 115 (E): C 175.637 175.637 174.621 1.016 RESID 115 (E): CA 55.779 55.779 54.859 0.920 RESID 115 (E): CB 30.038 30.038 31.905 -1.867 RESID 115 (E): H 8.164 8.164 7.273 0.891 RESID 116 (A): N 126.435 126.435 122.579 3.856 RESID 116 (A): HA 4.459 4.459 4.789 -0.330 RESID 116 (A): CA 50.094 50.094 50.204 -0.110 RESID 116 (A): CB 17.622 17.622 19.872 -2.250 RESID 116 (A): H 8.266 8.266 8.375 -0.109 RESID 117 (P): HA 4.304 4.304 4.480 -0.176 RESID 117 (P): C 177.580 177.580 176.139 1.441 RESID 117 (P): CA 62.789 62.789 63.067 -0.278 RESID 117 (P): CB 31.812 31.812 30.012 1.800 RESID 118 (G): N 109.304 109.304 109.912 -0.608 RESID 118 (G): C 173.872 173.872 172.863 1.009 RESID 118 (G): CA 45.014 45.014 45.311 -0.297 RESID 118 (G): H 8.425 8.425 8.031 0.394 RESID 119 (Q): N 120.070 120.070 120.800 -0.730 RESID 119 (Q): HA 4.214 4.214 5.004 -0.790 RESID 119 (Q): C 174.692 174.692 174.955 -0.263 RESID 119 (Q): CA 55.442 55.442 55.759 -0.317 RESID 119 (Q): CB 29.308 29.308 30.085 -0.777 RESID 119 (Q): H 8.081 8.081 8.939 -0.858 N HA C CA CB H RESID 6 (D): -1.685 -0.190 ----- 0.429 -1.284 -0.073 RESID 7 (P): ----- -0.035 1.202 -0.815 -0.579 ----- RESID 8 (F): 3.329 -0.125 ----- -0.205 -3.875 0.436 RESID 9 (T): -4.705 -0.136 2.532 -1.601 -0.556 -0.654 RESID 10 (M): -2.156 0.048 0.069 -2.984 ----- -1.111 RESID 11 (L): ----- 0.116 ----- 0.875 3.910 ----- RESID 12 (P): ----- 0.171 ----- -0.705 -0.631 ----- RESID 13 (R): 1.067 -0.225 -0.699 0.307 -0.446 0.680 RESID 14 (L): 2.382 0.472 -0.181 -1.672 0.485 0.056 RESID 15 (C): -0.524 0.071 -0.677 -1.502 2.928 0.115 RESID 16 (C): -1.481 -0.223 -1.555 -0.770 -0.124 0.132 RESID 17 (L): 2.229 -0.324 0.779 1.829 -0.785 0.259 RESID 18 (E): 1.080 -0.105 -0.528 -0.086 -0.893 -0.205 RESID 19 (K): -2.944 -0.579 0.252 1.635 -0.201 -0.475 RESID 20 (G): -2.317 ----- ----- -0.429 ----- -1.845 RESID 21 (P): ----- -0.270 0.297 0.059 -0.650 ----- RESID 22 (N): -2.175 0.101 0.561 -0.682 -0.217 0.223 RESID 23 (G): -1.581 ----- 1.473 -1.435 ----- -0.008 RESID 24 (Y): -3.226 -0.478 1.554 3.432 -0.398 0.620 RESID 25 (G): -2.581 ----- 0.208 0.193 ----- 0.010 RESID 26 (F): -6.630 -0.230 -1.471 0.229 -0.249 -0.713 RESID 27 (H): -2.963 -0.031 1.041 -0.572 0.153 -1.358 RESID 28 (L): -0.072 0.428 0.926 0.004 0.273 0.827 RESID 29 (H): -1.077 -0.375 0.011 1.546 -0.675 0.160 RESID 30 (G): 1.313 ----- -0.664 -0.616 ----- -0.221 RESID 31 (E): -2.818 -0.055 -0.172 -1.684 1.528 0.441 RESID 32 (K): 3.819 -0.524 0.406 1.770 -0.706 -0.013 RESID 33 (G): -0.219 ----- -0.664 -0.377 ----- 0.039 RESID 34 (K): 0.170 0.140 0.136 -0.967 1.256 0.160 RESID 35 (L): 10.032 -0.316 0.504 0.190 -0.680 0.152 RESID 36 (G): 4.912 ----- 0.077 1.036 ----- 0.773 RESID 37 (Q): 0.173 0.122 -0.786 0.008 0.183 0.734 RESID 38 (Y): 1.385 0.119 0.623 -0.807 -0.015 -0.309 RESID 39 (I): -1.405 -0.076 -0.880 -1.986 -1.081 0.467 RESID 40 (R): 2.873 -0.376 -0.996 0.497 -0.641 0.006 RESID 41 (L): -3.409 -0.342 -0.838 0.109 -0.332 -0.843 RESID 42 (V): 1.583 -0.378 -0.035 0.677 -0.729 0.213 RESID 43 (E): -0.333 -0.132 ----- -0.200 -0.938 0.193 RESID 44 (P): ----- -0.037 0.646 -0.130 0.225 ----- RESID 45 (G): -0.829 ----- -0.647 0.421 ----- 0.964 RESID 46 (S): -1.132 -0.430 ----- 1.376 -0.493 -0.179 RESID 47 (P): ----- 0.012 1.460 0.191 0.670 ----- RESID 48 (A): -4.218 -0.119 -2.345 -0.223 1.974 -0.131 RESID 49 (E): 2.224 -0.204 2.117 0.026 0.222 -0.034 RESID 50 (K): 2.486 -0.215 -0.467 0.211 -0.534 0.620 RESID 51 (A): -0.402 -0.077 0.707 -0.302 0.111 0.264 RESID 52 (G): -2.098 ----- 0.704 0.198 ----- -0.106 RESID 53 (L): -0.307 -0.517 -0.210 0.825 0.291 -0.740 RESID 54 (L): -0.330 -0.199 1.431 -0.854 -1.375 0.434 RESID 55 (A): -3.609 -0.586 1.403 -0.291 -0.677 0.059 RESID 56 (G): -0.537 ----- 0.668 -0.531 ----- 1.120 RESID 57 (D): -2.429 -0.096 -0.603 -0.977 -0.048 -0.081 RESID 58 (R): -1.577 -0.719 0.406 -0.900 0.503 0.119 RESID 59 (L): -1.786 -0.436 -0.696 0.028 -0.069 -0.772 RESID 60 (V): -0.944 -0.129 ----- 0.075 -0.246 -0.341 RESID 61 (E): -5.717 0.119 1.413 -0.708 0.398 -0.398 RESID 62 (V): -5.084 -0.337 0.145 -0.301 -0.737 -0.570 RESID 63 (N): 3.139 -0.230 -0.365 -0.791 -0.948 0.324 RESID 64 (G): 1.452 ----- 0.034 -0.078 ----- 0.410 RESID 65 (E): -1.181 -0.138 -0.217 0.134 -1.889 0.111 RESID 66 (N): -1.394 -0.012 0.557 0.871 0.860 0.020 RESID 67 (V): -1.628 -0.310 0.763 -1.060 0.181 -0.619 RESID 68 (E): -0.088 -0.241 0.068 -0.089 1.493 0.523 RESID 69 (K): -0.444 -0.300 0.617 -0.630 -1.607 0.476 RESID 70 (E): -0.601 0.048 1.020 0.356 0.958 -0.439 RESID 71 (T): 2.591 -0.593 -0.992 0.182 -0.054 0.707 RESID 72 (H): -1.972 -0.490 -1.175 -0.860 -1.618 0.146 RESID 73 (Q): -2.717 -0.300 0.779 -0.484 -0.437 -0.108 RESID 74 (Q): 1.224 -0.218 0.458 -0.042 -0.189 -0.005 RESID 75 (V): 0.237 -0.378 0.354 1.035 -0.377 0.156 RESID 76 (V): -1.604 -0.093 0.837 -0.285 -0.325 0.050 RESID 77 (S): -0.080 -0.158 0.107 -0.243 -0.671 -0.199 RESID 78 (R): 0.226 -0.184 0.480 0.018 0.197 0.150 RESID 79 (I): -0.480 -0.355 -0.054 -0.245 -0.487 -0.279 RESID 80 (R): 0.985 -0.244 0.073 1.207 0.091 0.313 RESID 81 (A): -1.378 -0.231 0.362 -0.059 -0.496 -0.077 RESID 82 (A): 0.671 0.042 -0.273 -0.450 -0.866 0.058 RESID 83 (L): -3.271 -0.169 -0.884 -0.285 -1.308 -0.432 RESID 84 (N): -1.134 -0.041 -0.465 -0.309 0.161 0.077 RESID 85 (A): 3.933 -0.058 0.903 0.659 -1.198 0.377 RESID 86 (V): -3.011 0.085 -1.955 -0.098 -1.071 -0.377 RESID 87 (R): -2.764 0.222 0.565 -0.578 0.670 -1.171 RESID 88 (L): -0.494 -0.003 -1.222 -1.030 -0.442 0.007 RESID 89 (L): -1.090 0.441 0.910 -0.119 -0.198 -0.355 RESID 90 (V): -3.106 0.050 0.698 -1.135 0.901 1.028 RESID 91 (V): -7.466 0.175 -0.239 -0.444 -0.517 -0.219 RESID 92 (D): -2.325 0.011 ----- 0.301 -1.923 -0.941 RESID 93 (P): ----- 0.211 ----- 0.269 0.124 ----- RESID 94 (E): 2.197 -0.501 0.125 0.349 -0.309 -0.234 RESID 95 (T): 3.252 -0.289 -0.246 -0.991 -1.478 0.710 RESID 96 (D): -1.443 -0.097 0.135 -1.692 0.134 -0.269 RESID 97 (E): -1.414 -0.099 -0.576 0.002 -0.420 0.046 RESID 98 (Q): 0.387 -0.161 0.043 0.058 -0.931 0.314 RESID 99 (L): -0.189 -0.042 ----- 0.258 -1.677 -0.223 RESID 100 (Q): 0.328 -0.007 ----- -0.305 -0.319 -0.422 RESID 101 (K): 1.271 -0.191 ----- 0.634 -0.501 0.241 RESID 102 (L): -0.394 0.103 -0.187 -0.942 0.307 -0.081 RESID 103 (G): 3.663 ----- 1.441 0.704 ----- -0.209 RESID 104 (V): -3.089 -0.326 ----- -0.264 1.736 -0.999 RESID 105 (Q): -1.618 -0.548 ----- 0.431 -0.128 0.004 RESID 106 (V): ----- -0.293 2.635 0.419 -1.472 0.453 RESID 107 (R): ----- 0.232 ----- ----- ----- ----- RESID 108 (E): ----- -0.729 ----- 2.629 -1.494 0.788 RESID 110 (L): ----- 0.080 ----- -0.448 0.414 ----- RESID 111 (L): -2.214 0.029 -1.259 -1.952 -0.616 0.260 RESID 112 (R): 1.311 -0.088 -1.991 -1.525 0.562 -0.153 RESID 113 (A): 1.919 -0.094 -0.360 -1.503 -0.195 0.524 RESID 114 (Q): 2.084 -0.058 0.330 -0.101 0.138 -0.015 RESID 115 (E): 2.654 -0.379 1.016 0.920 -1.867 0.891 RESID 116 (A): 3.856 -0.330 ----- -0.110 -2.250 -0.109 RESID 117 (P): ----- -0.176 1.441 -0.278 1.800 ----- RESID 118 (G): -0.608 ----- 1.009 -0.297 ----- 0.394 RESID 119 (Q): -0.730 -0.790 -0.263 -0.317 -0.777 -0.858 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 102 Average Difference: 0.486 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 126 Average Difference: 0.105 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 95 Average Difference: -0.145 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 113 Average Difference: 0.147 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 100 Average Difference: 0.262 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 104 Average Difference: -0.001 +/- 0.521 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 121.164 -1.473 RESID 5 (I): HA 4.058 4.058 4.285 -0.227 RESID 5 (I): C 175.649 175.649 175.370 0.279 RESID 5 (I): CA 60.596 60.596 61.164 -0.568 RESID 5 (I): CB 38.674 38.674 39.327 -0.653 RESID 5 (I): H 8.370 8.370 8.187 0.183 RESID 6 (D): N 126.564 126.564 126.217 0.347 RESID 6 (D): HA 4.690 4.690 4.856 -0.166 RESID 6 (D): CA 52.261 52.261 51.809 0.452 RESID 6 (D): CB 40.555 40.555 42.699 -2.144 RESID 6 (D): H 8.373 8.373 8.394 -0.021 RESID 7 (P): HA 4.160 4.160 4.322 -0.162 RESID 7 (P): C 176.417 176.417 176.187 0.230 RESID 7 (P): CA 63.051 63.051 63.945 -0.894 RESID 7 (P): CB 31.680 31.680 32.300 -0.620 RESID 8 (F): N 117.858 117.858 115.616 2.242 RESID 8 (F): HA 4.544 4.544 4.664 -0.120 RESID 8 (F): CA 57.253 57.253 58.162 -0.909 RESID 8 (F): CB 38.444 38.444 42.150 -3.706 RESID 8 (F): H 7.974 7.974 7.565 0.409 RESID 9 (T): N 112.459 112.459 118.779 -6.320 RESID 9 (T): HA 4.338 4.338 4.619 -0.281 RESID 9 (T): C 175.888 175.888 174.179 1.709 RESID 9 (T): CA 60.827 60.827 62.546 -1.719 RESID 9 (T): CB 69.387 69.387 69.698 -0.311 RESID 9 (T): H 7.927 7.927 8.646 -0.719 RESID 10 (M): N 121.338 121.338 126.559 -5.221 RESID 10 (M): HA 4.310 4.310 4.148 0.162 RESID 10 (M): C 174.386 174.386 174.939 -0.553 RESID 10 (M): CA 52.415 52.415 57.372 -4.957 RESID 10 (M): H 7.648 7.648 8.708 -1.060 RESID 11 (L): HA 4.690 4.690 4.416 0.274 RESID 11 (L): CA 52.606 52.606 55.147 -2.541 RESID 11 (L): CB 44.079 44.079 40.359 3.720 RESID 12 (P): HA 4.617 4.617 4.543 0.074 RESID 12 (P): CA 62.265 62.265 62.517 -0.252 RESID 12 (P): CB 31.826 31.826 32.998 -1.172 RESID 13 (R): N 118.005 118.005 118.785 -0.780 RESID 13 (R): HA 4.384 4.384 4.654 -0.270 RESID 13 (R): C 173.498 173.498 174.805 -1.307 RESID 13 (R): CA 54.675 54.675 54.756 -0.081 RESID 13 (R): CB 32.565 32.565 33.629 -1.064 RESID 13 (R): H 8.484 8.484 8.038 0.446 RESID 14 (L): N 124.897 124.897 124.931 -0.034 RESID 14 (L): HA 4.868 4.868 4.508 0.360 RESID 14 (L): C 176.144 176.144 176.220 -0.076 RESID 14 (L): CA 53.047 53.047 54.602 -1.555 RESID 14 (L): CB 42.957 42.957 42.439 0.518 RESID 14 (L): H 8.520 8.520 8.514 0.006 RESID 15 (C): N 127.167 127.167 128.205 -1.038 RESID 15 (C): HA 4.591 4.591 4.617 -0.026 RESID 15 (C): C 173.408 173.408 174.066 -0.658 RESID 15 (C): CA 57.454 57.454 58.460 -1.006 RESID 15 (C): CB 29.325 29.325 28.149 1.175 RESID 15 (C): H 9.247 9.247 9.288 -0.041 RESID 16 (C): N 125.133 125.133 126.037 -0.904 RESID 16 (C): HA 4.736 4.736 5.491 -0.755 RESID 16 (C): C 172.784 172.784 174.280 -1.496 RESID 16 (C): CA 58.040 58.040 55.977 2.063 RESID 16 (C): CB 27.242 27.242 27.112 0.130 RESID 16 (C): H 9.049 9.049 8.933 0.116 RESID 17 (L): N 124.624 124.624 121.914 2.710 RESID 17 (L): HA 4.652 4.652 5.003 -0.351 RESID 17 (L): C 175.672 175.672 175.311 0.361 RESID 17 (L): CA 55.224 55.224 53.246 1.978 RESID 17 (L): CB 44.042 44.042 44.838 -0.796 RESID 17 (L): H 8.750 8.750 8.292 0.458 RESID 18 (E): N 121.610 121.610 119.867 1.743 RESID 18 (E): HA 4.760 4.760 4.804 -0.044 RESID 18 (E): C 175.548 175.548 176.166 -0.618 RESID 18 (E): CA 54.861 54.861 55.326 -0.465 RESID 18 (E): CB 31.312 31.312 31.405 -0.093 RESID 18 (E): H 8.304 8.304 8.545 -0.241 RESID 19 (K): N 123.922 123.922 127.122 -3.200 RESID 19 (K): HA 3.110 3.110 3.913 -0.803 RESID 19 (K): C 176.635 176.635 176.533 0.102 RESID 19 (K): CA 58.488 58.488 56.049 2.439 RESID 19 (K): CB 32.325 32.325 32.665 -0.340 RESID 19 (K): H 8.131 8.131 8.571 -0.440 RESID 20 (G): N 112.282 112.282 115.021 -2.739 RESID 20 (G): CA 44.045 44.045 44.254 -0.209 RESID 20 (G): H 6.955 6.955 8.587 -1.632 RESID 21 (P): HA 4.177 4.177 4.351 -0.174 RESID 21 (P): C 177.081 177.081 176.449 0.632 RESID 21 (P): CA 64.322 64.322 64.326 -0.004 RESID 21 (P): CB 31.581 31.581 31.821 -0.240 RESID 22 (N): N 114.637 114.637 115.309 -0.672 RESID 22 (N): HA 4.919 4.919 4.773 0.146 RESID 22 (N): C 175.102 175.102 174.734 0.368 RESID 22 (N): CA 51.618 51.618 51.779 -0.161 RESID 22 (N): CB 38.930 38.930 37.847 1.083 RESID 22 (N): H 8.462 8.462 8.138 0.324 RESID 23 (G): N 107.193 107.193 108.704 -1.511 RESID 23 (G): C 174.932 174.932 173.308 1.624 RESID 23 (G): CA 44.426 44.426 45.592 -1.166 RESID 23 (G): H 7.499 7.499 7.640 -0.141 RESID 24 (Y): N 119.910 119.910 122.489 -2.579 RESID 24 (Y): HA 4.309 4.309 5.008 -0.699 RESID 24 (Y): C 177.188 177.188 175.680 1.508 RESID 24 (Y): CA 60.745 60.745 57.150 3.595 RESID 24 (Y): CB 40.447 40.447 41.740 -1.293 RESID 24 (Y): H 8.894 8.894 8.080 0.814 RESID 25 (G): N 104.016 104.016 106.496 -2.480 RESID 25 (G): C 173.020 173.020 172.945 0.075 RESID 25 (G): CA 45.521 45.521 45.279 0.242 RESID 25 (G): H 8.394 8.394 8.421 -0.027 RESID 26 (F): N 110.891 110.891 117.694 -6.803 RESID 26 (F): HA 5.639 5.639 5.702 -0.063 RESID 26 (F): C 172.250 172.250 174.138 -1.888 RESID 26 (F): CA 54.106 54.106 53.964 0.142 RESID 26 (F): CB 41.690 41.690 41.364 0.326 RESID 26 (F): H 6.711 6.711 7.538 -0.827 RESID 27 (H): N 118.261 118.261 121.859 -3.598 RESID 27 (H): HA 4.784 4.784 4.770 0.014 RESID 27 (H): C 174.659 174.659 173.727 0.932 RESID 27 (H): CA 54.557 54.557 54.926 -0.369 RESID 27 (H): CB 32.844 32.844 31.692 1.152 RESID 27 (H): H 7.964 7.964 9.558 -1.594 RESID 28 (L): N 125.694 125.694 127.327 -1.633 RESID 28 (L): HA 5.485 5.485 5.188 0.297 RESID 28 (L): C 176.849 176.849 175.829 1.020 RESID 28 (L): CA 53.663 53.663 53.589 0.074 RESID 28 (L): CB 45.031 45.031 44.597 0.434 RESID 28 (L): H 9.554 9.554 8.741 0.813 RESID 29 (H): N 119.263 119.263 122.817 -3.554 RESID 29 (H): HA 4.761 4.761 5.043 -0.282 RESID 29 (H): C 173.447 173.447 173.917 -0.470 RESID 29 (H): CA 55.791 55.791 54.066 1.725 RESID 29 (H): CB 32.836 32.836 33.042 -0.206 RESID 29 (H): H 9.625 9.625 9.646 -0.021 RESID 30 (G): N 110.254 110.254 110.554 -0.300 RESID 30 (G): C 172.917 172.917 173.894 -0.977 RESID 30 (G): CA 43.983 43.983 44.267 -0.284 RESID 30 (G): H 8.403 8.403 8.641 -0.238 RESID 31 (E): N 119.753 119.753 123.171 -3.418 RESID 31 (E): HA 4.283 4.283 4.190 0.093 RESID 31 (E): C 175.939 175.939 176.759 -0.820 RESID 31 (E): CA 54.431 54.431 56.868 -2.437 RESID 31 (E): CB 32.343 32.343 30.600 1.743 RESID 31 (E): H 9.060 9.060 8.459 0.601 RESID 32 (K): N 124.046 124.046 126.317 -2.271 RESID 32 (K): HA 3.914 3.914 4.023 -0.109 RESID 32 (K): C 177.776 177.776 177.299 0.477 RESID 32 (K): CA 57.714 57.714 57.791 -0.077 RESID 32 (K): CB 31.831 31.831 32.184 -0.353 RESID 32 (K): H 8.424 8.424 8.596 -0.172 RESID 33 (G): N 113.177 113.177 113.733 -0.556 RESID 33 (G): C 173.408 173.408 174.666 -1.258 RESID 33 (G): CA 45.033 45.033 44.811 0.222 RESID 33 (G): H 8.856 8.856 8.522 0.334 RESID 34 (K): N 118.719 118.719 121.956 -3.237 RESID 34 (K): HA 4.640 4.640 4.423 0.217 RESID 34 (K): C 176.528 176.528 177.020 -0.492 RESID 34 (K): CA 54.557 54.557 55.755 -1.198 RESID 34 (K): CB 34.863 34.863 33.036 1.827 RESID 34 (K): H 7.790 7.790 7.759 0.031 RESID 35 (L): N 124.084 124.084 116.383 7.701 RESID 35 (L): HA 4.485 4.485 4.699 -0.214 RESID 35 (L): C 177.646 177.646 175.752 1.894 RESID 35 (L): CA 54.662 54.662 53.582 1.080 RESID 35 (L): CB 42.676 42.676 41.467 1.209 RESID 35 (L): H 8.759 8.759 8.725 0.034 RESID 36 (G): N 110.962 110.962 105.461 5.501 RESID 36 (G): C 173.070 173.070 172.631 0.439 RESID 36 (G): CA 44.526 44.526 44.574 -0.048 RESID 36 (G): H 8.533 8.533 7.357 1.176 RESID 37 (Q): N 117.136 117.136 117.844 -0.708 RESID 37 (Q): HA 4.489 4.489 4.657 -0.168 RESID 37 (Q): C 173.925 173.925 174.515 -0.590 RESID 37 (Q): CA 53.806 53.806 53.496 0.310 RESID 37 (Q): CB 31.843 31.843 31.686 0.157 RESID 37 (Q): H 8.885 8.885 8.312 0.573 RESID 38 (Y): N 119.053 119.053 117.544 1.509 RESID 38 (Y): HA 5.195 5.195 4.812 0.383 RESID 38 (Y): C 176.110 176.110 174.901 1.209 RESID 38 (Y): CA 55.230 55.230 56.508 -1.278 RESID 38 (Y): CB 41.982 41.982 42.152 -0.170 RESID 38 (Y): H 8.719 8.719 8.776 -0.057 RESID 39 (I): N 120.624 120.624 122.332 -1.708 RESID 39 (I): HA 4.250 4.250 4.472 -0.222 RESID 39 (I): C 175.797 175.797 177.131 -1.334 RESID 39 (I): CA 60.231 60.231 62.142 -1.911 RESID 39 (I): CB 35.394 35.394 36.756 -1.362 RESID 39 (I): H 9.208 9.208 9.976 -0.768 RESID 40 (R): N 130.372 130.372 129.138 1.234 RESID 40 (R): HA 4.087 4.087 4.411 -0.324 RESID 40 (R): C 174.846 174.846 175.643 -0.797 RESID 40 (R): CA 56.610 56.610 56.668 -0.058 RESID 40 (R): CB 31.315 31.315 32.144 -0.829 RESID 40 (R): H 9.240 9.240 9.522 -0.282 RESID 41 (L): N 116.642 116.642 118.492 -1.850 RESID 41 (L): HA 4.358 4.358 4.533 -0.175 RESID 41 (L): C 173.658 173.658 174.339 -0.681 RESID 41 (L): CA 54.685 54.685 54.723 -0.038 RESID 41 (L): CB 45.215 45.215 45.387 -0.172 RESID 41 (L): H 7.130 7.130 7.785 -0.655 RESID 42 (V): N 125.934 125.934 122.743 3.191 RESID 42 (V): HA 4.355 4.355 4.761 -0.406 RESID 42 (V): C 175.548 175.548 174.677 0.871 RESID 42 (V): CA 61.253 61.253 59.674 1.579 RESID 42 (V): CB 33.223 33.223 34.183 -0.960 RESID 42 (V): H 8.731 8.731 8.289 0.442 RESID 43 (E): N 128.285 128.285 129.489 -1.204 RESID 43 (E): HA 4.321 4.321 4.492 -0.171 RESID 43 (E): CA 54.660 54.660 54.924 -0.264 RESID 43 (E): CB 28.729 28.729 29.526 -0.797 RESID 43 (E): H 9.102 9.102 9.129 -0.027 RESID 44 (P): HA 4.440 4.440 4.479 -0.039 RESID 44 (P): C 178.222 178.222 177.399 0.823 RESID 44 (P): CA 63.298 63.298 63.507 -0.209 RESID 44 (P): CB 31.388 31.388 31.124 0.264 RESID 45 (G): N 113.166 113.166 115.225 -2.059 RESID 45 (G): C 173.515 173.515 174.269 -0.754 RESID 45 (G): CA 45.525 45.525 44.921 0.604 RESID 45 (G): H 9.416 9.416 9.634 -0.218 RESID 46 (S): N 114.219 114.219 116.970 -2.751 RESID 46 (S): HA 4.670 4.670 5.006 -0.336 RESID 46 (S): CA 57.103 57.103 56.216 0.887 RESID 46 (S): CB 64.458 64.458 64.588 -0.130 RESID 46 (S): H 7.422 7.422 7.718 -0.296 RESID 47 (P): HA 4.287 4.287 4.390 -0.103 RESID 47 (P): C 179.487 179.487 177.764 1.723 RESID 47 (P): CA 65.337 65.337 64.691 0.646 RESID 47 (P): CB 32.339 32.339 31.658 0.681 RESID 48 (A): N 116.941 116.941 122.565 -5.624 RESID 48 (A): HA 3.808 3.808 3.987 -0.179 RESID 48 (A): C 177.063 177.063 179.266 -2.203 RESID 48 (A): CA 55.110 55.110 55.282 -0.172 RESID 48 (A): CB 20.174 20.174 18.366 1.808 RESID 48 (A): H 7.855 7.855 7.849 0.006 RESID 49 (E): N 120.064 120.064 117.204 2.860 RESID 49 (E): HA 3.854 3.854 4.052 -0.198 RESID 49 (E): C 181.038 181.038 178.797 2.241 RESID 49 (E): CA 59.181 59.181 58.678 0.503 RESID 49 (E): CB 29.670 29.670 29.573 0.097 RESID 49 (E): H 7.732 7.732 7.781 -0.049 RESID 50 (K): N 120.570 120.570 117.399 3.171 RESID 50 (K): HA 3.924 3.924 4.153 -0.229 RESID 50 (K): C 177.580 177.580 178.135 -0.555 RESID 50 (K): CA 58.780 58.780 57.577 1.203 RESID 50 (K): CB 31.804 31.804 31.809 -0.005 RESID 50 (K): H 8.156 8.156 7.448 0.708 RESID 51 (A): N 117.482 117.482 117.511 -0.029 RESID 51 (A): HA 4.308 4.308 4.274 0.034 RESID 51 (A): C 177.509 177.509 176.955 0.554 RESID 51 (A): CA 52.118 52.118 52.643 -0.525 RESID 51 (A): CB 20.195 20.195 19.733 0.462 RESID 51 (A): H 7.730 7.730 7.375 0.355 RESID 52 (G): N 103.549 103.549 105.037 -1.488 RESID 52 (G): C 174.888 174.888 174.601 0.287 RESID 52 (G): CA 45.023 45.023 44.655 0.368 RESID 52 (G): H 7.513 7.513 7.467 0.046 RESID 53 (L): N 120.806 120.806 121.452 -0.646 RESID 53 (L): HA 3.856 3.856 4.462 -0.606 RESID 53 (L): C 174.692 174.692 175.741 -1.049 RESID 53 (L): CA 55.190 55.190 54.575 0.615 RESID 53 (L): CB 42.994 42.994 42.886 0.107 RESID 53 (L): H 7.420 7.420 7.794 -0.374 RESID 54 (L): N 122.726 122.726 120.974 1.752 RESID 54 (L): HA 4.505 4.505 4.647 -0.142 RESID 54 (L): C 176.350 176.350 175.301 1.049 RESID 54 (L): CA 52.981 52.981 54.135 -1.154 RESID 54 (L): CB 45.564 45.564 46.035 -0.471 RESID 54 (L): H 8.546 8.546 8.397 0.149 RESID 55 (A): N 122.735 122.735 127.394 -4.659 RESID 55 (A): HA 3.731 3.731 4.402 -0.671 RESID 55 (A): C 179.077 179.077 177.257 1.820 RESID 55 (A): CA 53.000 53.000 52.762 0.238 RESID 55 (A): CB 17.068 17.068 17.517 -0.449 RESID 55 (A): H 8.551 8.551 8.554 -0.003 RESID 56 (G): N 112.553 112.553 111.549 1.004 RESID 56 (G): C 174.638 174.638 172.919 1.719 RESID 56 (G): CA 44.481 44.481 45.248 -0.767 RESID 56 (G): H 9.450 9.450 8.310 1.140 RESID 57 (D): N 121.912 121.912 120.097 1.815 RESID 57 (D): HA 4.547 4.547 5.156 -0.609 RESID 57 (D): C 174.539 174.539 174.640 -0.101 RESID 57 (D): CA 55.157 55.157 52.248 2.909 RESID 57 (D): CB 41.484 41.484 43.183 -1.699 RESID 57 (D): H 7.948 7.948 7.717 0.231 RESID 58 (R): N 122.512 122.512 118.765 3.747 RESID 58 (R): HA 3.981 3.981 4.815 -0.834 RESID 58 (R): C 175.512 175.512 174.981 0.531 RESID 58 (R): CA 55.169 55.169 54.861 0.308 RESID 58 (R): CB 32.435 32.435 34.035 -1.600 RESID 58 (R): H 8.570 8.570 8.162 0.408 RESID 59 (L): N 126.506 126.506 129.157 -2.651 RESID 59 (L): HA 4.059 4.059 4.271 -0.212 RESID 59 (L): C 174.420 174.420 175.586 -1.166 RESID 59 (L): CA 55.179 55.179 55.170 0.009 RESID 59 (L): CB 42.475 42.475 41.746 0.729 RESID 59 (L): H 7.917 7.917 8.542 -0.625 RESID 60 (V): N 124.914 124.914 126.590 -1.676 RESID 60 (V): HA 3.910 3.910 3.961 -0.051 RESID 60 (V): CA 63.788 63.788 64.283 -0.495 RESID 60 (V): CB 32.805 32.805 32.277 0.528 RESID 60 (V): H 8.781 8.781 9.121 -0.340 RESID 61 (E): N 112.868 112.868 118.032 -5.164 RESID 61 (E): HA 5.212 5.212 5.025 0.187 RESID 61 (E): C 175.717 175.717 174.258 1.459 RESID 61 (E): CA 54.186 54.186 55.310 -1.124 RESID 61 (E): CB 34.458 34.458 33.809 0.649 RESID 61 (E): H 7.332 7.332 7.671 -0.339 RESID 62 (V): N 118.357 118.357 123.453 -5.096 RESID 62 (V): HA 4.322 4.322 4.876 -0.554 RESID 62 (V): C 175.495 175.495 176.079 -0.584 RESID 62 (V): CA 60.750 60.750 60.874 -0.124 RESID 62 (V): CB 33.376 33.376 33.579 -0.203 RESID 62 (V): H 8.342 8.342 8.935 -0.593 RESID 63 (N): N 129.063 129.063 128.455 0.608 RESID 63 (N): HA 4.179 4.179 4.325 -0.146 RESID 63 (N): C 175.051 175.051 175.164 -0.113 RESID 63 (N): CA 53.644 53.644 54.516 -0.872 RESID 63 (N): CB 36.328 36.328 37.115 -0.787 RESID 63 (N): H 9.830 9.830 9.645 0.185 RESID 64 (G): N 103.346 103.346 102.561 0.785 RESID 64 (G): C 173.276 173.276 173.168 0.108 RESID 64 (G): CA 45.043 45.043 44.979 0.064 RESID 64 (G): H 9.222 9.222 8.595 0.627 RESID 65 (E): N 119.230 119.230 120.382 -1.152 RESID 65 (E): HA 4.489 4.489 4.603 -0.114 RESID 65 (E): C 174.745 174.745 175.064 -0.319 RESID 65 (E): CA 53.691 53.691 53.630 0.061 RESID 65 (E): CB 30.802 30.802 32.444 -1.642 RESID 65 (E): H 7.553 7.553 7.660 -0.107 RESID 66 (N): N 123.478 123.478 124.980 -1.502 RESID 66 (N): HA 4.688 4.688 4.650 0.038 RESID 66 (N): C 176.144 176.144 175.295 0.849 RESID 66 (N): CA 55.224 55.224 54.525 0.699 RESID 66 (N): CB 39.589 39.589 38.733 0.857 RESID 66 (N): H 8.865 8.865 8.901 -0.036 RESID 67 (V): N 117.695 117.695 118.306 -0.611 RESID 67 (V): HA 4.503 4.503 4.537 -0.034 RESID 67 (V): C 177.475 177.475 176.828 0.647 RESID 67 (V): CA 59.756 59.756 60.379 -0.623 RESID 67 (V): CB 31.321 31.321 32.346 -1.024 RESID 67 (V): H 8.210 8.210 8.868 -0.658 RESID 68 (E): N 122.899 122.899 122.270 0.629 RESID 68 (E): HA 3.921 3.921 4.033 -0.112 RESID 68 (E): C 177.348 177.348 176.565 0.783 RESID 68 (E): CA 59.762 59.762 59.702 0.060 RESID 68 (E): CB 31.210 31.210 29.965 1.245 RESID 68 (E): H 8.427 8.427 7.928 0.499 RESID 69 (K): N 113.848 113.848 113.722 0.126 RESID 69 (K): HA 4.414 4.414 5.010 -0.596 RESID 69 (K): C 176.510 176.510 175.946 0.564 RESID 69 (K): CA 54.675 54.675 54.895 -0.221 RESID 69 (K): CB 31.762 31.762 32.226 -0.464 RESID 69 (K): H 8.576 8.576 7.802 0.774 RESID 70 (E): N 119.980 119.980 121.544 -1.564 RESID 70 (E): HA 4.361 4.361 4.663 -0.302 RESID 70 (E): C 176.831 176.831 175.304 1.527 RESID 70 (E): CA 56.329 56.329 54.457 1.872 RESID 70 (E): CB 31.293 31.293 31.798 -0.505 RESID 70 (E): H 6.994 6.994 7.726 -0.732 RESID 71 (T): N 110.696 110.696 110.929 -0.233 RESID 71 (T): HA 4.270 4.270 4.482 -0.212 RESID 71 (T): C 174.812 174.812 175.371 -0.559 RESID 71 (T): CA 60.267 60.267 60.074 0.193 RESID 71 (T): CB 71.497 71.497 70.362 1.135 RESID 71 (T): H 8.675 8.675 8.187 0.488 RESID 72 (H): N 118.876 118.876 120.453 -1.577 RESID 72 (H): HA 3.584 3.584 4.343 -0.759 RESID 72 (H): C 175.802 175.802 177.510 -1.708 RESID 72 (H): CA 60.717 60.717 60.687 0.030 RESID 72 (H): CB 28.284 28.284 29.992 -1.708 RESID 72 (H): H 9.171 9.171 8.740 0.431 RESID 73 (Q): N 115.563 115.563 117.461 -1.898 RESID 73 (Q): HA 3.769 3.769 4.058 -0.289 RESID 73 (Q): C 179.060 179.060 178.833 0.227 RESID 73 (Q): CA 58.743 58.743 59.185 -0.442 RESID 73 (Q): CB 27.793 27.793 28.340 -0.547 RESID 73 (Q): H 8.666 8.666 8.788 -0.122 RESID 74 (Q): N 119.687 119.687 118.253 1.434 RESID 74 (Q): HA 3.837 3.837 4.110 -0.273 RESID 74 (Q): C 179.309 179.309 178.721 0.588 RESID 74 (Q): CA 58.723 58.723 58.446 0.277 RESID 74 (Q): CB 28.754 28.754 28.738 0.016 RESID 74 (Q): H 7.614 7.614 7.909 -0.295 RESID 75 (V): N 120.633 120.633 116.455 4.178 RESID 75 (V): HA 3.324 3.324 3.799 -0.475 RESID 75 (V): C 178.031 178.031 177.932 0.099 RESID 75 (V): CA 67.423 67.423 65.623 1.800 RESID 75 (V): CB 31.069 31.069 31.454 -0.385 RESID 75 (V): H 8.289 8.289 7.559 0.730 RESID 76 (V): N 118.966 118.966 120.653 -1.687 RESID 76 (V): HA 3.328 3.328 3.553 -0.225 RESID 76 (V): C 178.739 178.739 177.610 1.129 RESID 76 (V): CA 66.859 66.859 65.868 0.991 RESID 76 (V): CB 30.847 30.847 30.542 0.305 RESID 76 (V): H 8.364 8.364 8.432 -0.068 RESID 77 (S): N 115.158 115.158 114.696 0.462 RESID 77 (S): HA 3.994 3.994 4.129 -0.135 RESID 77 (S): C 176.849 176.849 176.719 0.130 RESID 77 (S): CA 62.162 62.162 61.391 0.771 RESID 77 (S): CB 62.232 62.232 62.744 -0.512 RESID 77 (S): H 7.871 7.871 7.666 0.205 RESID 78 (R): N 121.310 121.310 120.983 0.327 RESID 78 (R): HA 3.922 3.922 4.043 -0.121 RESID 78 (R): C 179.309 179.309 178.972 0.337 RESID 78 (R): CA 58.749 58.749 59.070 -0.321 RESID 78 (R): CB 30.279 30.279 30.167 0.112 RESID 78 (R): H 7.469 7.469 7.375 0.094 RESID 79 (I): N 119.383 119.383 119.894 -0.511 RESID 79 (I): HA 3.403 3.403 3.824 -0.421 RESID 79 (I): C 178.364 178.364 178.145 0.219 RESID 79 (I): CA 64.290 64.290 64.730 -0.440 RESID 79 (I): CB 37.224 37.224 37.660 -0.436 RESID 79 (I): H 7.759 7.759 8.258 -0.499 RESID 80 (R): N 119.497 119.497 117.697 1.800 RESID 80 (R): HA 3.978 3.978 4.224 -0.246 RESID 80 (R): C 177.544 177.544 177.474 0.070 RESID 80 (R): CA 58.730 58.730 56.926 1.804 RESID 80 (R): CB 29.828 29.828 29.715 0.113 RESID 80 (R): H 8.407 8.407 7.788 0.619 RESID 81 (A): N 118.814 118.814 120.483 -1.669 RESID 81 (A): HA 4.061 4.061 4.356 -0.295 RESID 81 (A): C 177.473 177.473 177.530 -0.057 RESID 81 (A): CA 52.806 52.806 52.600 0.206 RESID 81 (A): CB 18.604 18.604 19.120 -0.516 RESID 81 (A): H 7.392 7.392 7.593 -0.201 RESID 82 (A): N 121.771 121.771 121.832 -0.061 RESID 82 (A): HA 4.310 4.310 4.272 0.038 RESID 82 (A): C 177.384 177.384 177.534 -0.150 RESID 82 (A): CA 51.604 51.604 51.983 -0.379 RESID 82 (A): CB 17.591 17.591 19.192 -1.601 RESID 82 (A): H 7.182 7.182 7.369 -0.187 RESID 83 (L): N 122.357 122.357 126.009 -3.652 RESID 83 (L): HA 3.991 3.991 3.981 0.010 RESID 83 (L): C 177.366 177.366 178.407 -1.041 RESID 83 (L): CA 56.977 56.977 58.712 -1.735 RESID 83 (L): CB 40.986 40.986 41.779 -0.793 RESID 83 (L): H 8.171 8.171 8.800 -0.629 RESID 84 (N): N 114.897 114.897 112.287 2.610 RESID 84 (N): HA 4.618 4.618 4.716 -0.098 RESID 84 (N): C 173.651 173.651 174.177 -0.526 RESID 84 (N): CA 54.194 54.194 53.520 0.674 RESID 84 (N): CB 39.903 39.903 39.760 0.143 RESID 84 (N): H 8.565 8.565 8.377 0.188 RESID 85 (A): N 124.026 124.026 121.496 2.530 RESID 85 (A): HA 5.071 5.071 5.254 -0.183 RESID 85 (A): C 175.751 175.751 175.011 0.740 RESID 85 (A): CA 52.110 52.110 51.669 0.441 RESID 85 (A): CB 21.156 21.156 22.070 -0.914 RESID 85 (A): H 7.808 7.808 7.534 0.274 RESID 86 (V): N 116.130 116.130 119.993 -3.863 RESID 86 (V): HA 4.592 4.592 4.629 -0.037 RESID 86 (V): C 171.876 171.876 174.151 -2.275 RESID 86 (V): CA 59.748 59.748 59.562 0.186 RESID 86 (V): CB 34.893 34.893 35.717 -0.824 RESID 86 (V): H 8.432 8.432 8.420 0.012 RESID 87 (R): N 124.913 124.913 127.411 -2.498 RESID 87 (R): HA 4.998 4.998 4.948 0.050 RESID 87 (R): C 175.316 175.316 174.974 0.342 RESID 87 (R): CA 53.991 53.991 54.452 -0.461 RESID 87 (R): CB 31.805 31.805 31.283 0.522 RESID 87 (R): H 8.255 8.255 9.479 -1.224 RESID 88 (L): N 125.141 125.141 125.725 -0.584 RESID 88 (L): HA 4.950 4.950 5.117 -0.167 RESID 88 (L): C 173.836 173.836 175.125 -1.289 RESID 88 (L): CA 52.381 52.381 53.358 -0.976 RESID 88 (L): CB 43.952 43.952 44.424 -0.472 RESID 88 (L): H 9.041 9.041 9.168 -0.127 RESID 89 (L): N 126.927 126.927 127.982 -1.055 RESID 89 (L): HA 5.177 5.177 5.093 0.084 RESID 89 (L): C 175.726 175.726 174.953 0.773 RESID 89 (L): CA 53.709 53.709 53.711 -0.002 RESID 89 (L): CB 43.514 43.514 43.616 -0.102 RESID 89 (L): H 8.484 8.484 8.847 -0.363 RESID 90 (V): N 119.770 119.770 121.272 -1.502 RESID 90 (V): HA 5.438 5.438 5.410 0.028 RESID 90 (V): C 174.157 174.157 173.606 0.551 RESID 90 (V): CA 57.971 57.971 58.771 -0.800 RESID 90 (V): CB 36.856 36.856 35.778 1.078 RESID 90 (V): H 9.001 9.001 8.428 0.573 RESID 91 (V): N 112.698 112.698 120.498 -7.800 RESID 91 (V): HA 4.709 4.709 4.501 0.208 RESID 91 (V): C 173.993 173.993 173.876 0.117 RESID 91 (V): CA 58.983 58.983 59.876 -0.893 RESID 91 (V): CB 35.466 35.466 36.646 -1.180 RESID 91 (V): H 8.011 8.011 7.889 0.122 RESID 92 (D): N 127.066 127.066 129.150 -2.084 RESID 92 (D): HA 5.006 5.006 4.981 0.025 RESID 92 (D): CA 53.078 53.078 54.135 -1.057 RESID 92 (D): CB 39.764 39.764 41.059 -1.295 RESID 92 (D): H 7.878 7.878 8.833 -0.955 RESID 93 (P): HA 4.403 4.403 4.217 0.186 RESID 93 (P): CA 65.864 65.864 65.300 0.564 RESID 93 (P): CB 32.221 32.221 31.942 0.279 RESID 94 (E): N 119.504 119.504 116.686 2.818 RESID 94 (E): HA 4.050 4.050 4.012 0.038 RESID 94 (E): C 179.182 179.182 178.707 0.475 RESID 94 (E): CA 59.218 59.218 60.121 -0.903 RESID 94 (E): CB 28.950 28.950 28.445 0.505 RESID 94 (E): H 8.156 8.156 8.824 -0.668 RESID 95 (T): N 120.651 120.651 116.925 3.726 RESID 95 (T): HA 3.751 3.751 4.205 -0.455 RESID 95 (T): C 175.888 175.888 176.199 -0.311 RESID 95 (T): CA 65.764 65.764 66.021 -0.257 RESID 95 (T): CB 67.338 67.338 68.542 -1.204 RESID 95 (T): H 8.315 8.315 7.544 0.771 RESID 96 (D): N 120.554 120.554 121.771 -1.217 RESID 96 (D): HA 4.233 4.233 4.275 -0.042 RESID 96 (D): C 178.275 178.275 178.035 0.240 RESID 96 (D): CA 56.221 56.221 57.882 -1.661 RESID 96 (D): CB 41.038 41.038 40.953 0.085 RESID 96 (D): H 8.381 8.381 8.557 -0.176 RESID 97 (E): N 117.457 117.457 119.292 -1.835 RESID 97 (E): HA 3.865 3.865 3.996 -0.131 RESID 97 (E): C 178.790 178.790 178.757 0.033 RESID 97 (E): CA 59.209 59.209 59.195 0.014 RESID 97 (E): CB 29.046 29.046 29.821 -0.775 RESID 97 (E): H 7.727 7.727 7.933 -0.206 RESID 98 (Q): N 118.704 118.704 118.614 0.090 RESID 98 (Q): HA 3.974 3.974 4.088 -0.114 RESID 98 (Q): C 178.756 178.756 178.593 0.163 RESID 98 (Q): CA 58.240 58.240 58.446 -0.205 RESID 98 (Q): CB 27.932 27.932 28.439 -0.507 RESID 98 (Q): H 7.733 7.733 7.568 0.165 RESID 99 (L): N 119.242 119.242 120.631 -1.389 RESID 99 (L): HA 3.914 3.914 3.881 0.034 RESID 99 (L): CA 57.719 57.719 57.293 0.426 RESID 99 (L): CB 39.883 39.883 41.560 -1.677 RESID 99 (L): H 8.494 8.494 8.473 0.021 RESID 100 (Q): N 118.689 118.689 118.378 0.311 RESID 100 (Q): HA 3.964 3.964 4.204 -0.240 RESID 100 (Q): CA 58.634 58.634 58.151 0.483 RESID 100 (Q): CB 27.718 27.718 28.326 -0.608 RESID 100 (Q): H 8.202 8.202 8.164 0.038 RESID 101 (K): N 120.369 120.369 119.521 0.848 RESID 101 (K): HA 3.934 3.934 4.070 -0.136 RESID 101 (K): CA 58.742 58.742 58.326 0.416 RESID 101 (K): CB 31.861 31.861 31.879 -0.018 RESID 101 (K): H 7.783 7.783 7.722 0.061 RESID 102 (L): N 117.862 117.862 116.664 1.198 RESID 102 (L): HA 4.157 4.157 4.226 -0.069 RESID 102 (L): C 177.526 177.526 178.361 -0.835 RESID 102 (L): CA 55.174 55.174 55.783 -0.609 RESID 102 (L): CB 42.966 42.966 42.672 0.293 RESID 102 (L): H 7.512 7.512 7.320 0.192 RESID 103 (G): N 108.863 108.863 104.112 4.751 RESID 103 (G): C 174.353 174.353 173.024 1.329 RESID 103 (G): CA 45.565 45.565 44.641 0.924 RESID 103 (G): H 7.851 7.851 8.127 -0.276 RESID 104 (V): N 120.506 120.506 120.674 -0.168 RESID 104 (V): HA 3.852 3.852 3.804 0.048 RESID 104 (V): CA 61.751 61.751 62.752 -1.000 RESID 104 (V): CB 32.824 32.824 31.845 0.979 RESID 104 (V): H 7.726 7.726 8.353 -0.627 RESID 105 (Q): N 124.776 124.776 126.812 -2.036 RESID 105 (Q): HA 4.107 4.107 4.323 -0.216 RESID 105 (Q): CA 55.170 55.170 55.611 -0.441 RESID 105 (Q): CB 28.783 28.783 27.323 1.460 RESID 105 (Q): H 8.245 8.245 8.768 -0.523 RESID 106 (V): HA 3.461 3.461 3.643 -0.182 RESID 106 (V): C 179.182 179.182 176.561 2.621 RESID 106 (V): CA 64.553 64.553 65.665 -1.112 RESID 106 (V): CB 30.309 30.309 31.875 -1.566 RESID 106 (V): H 8.504 8.504 7.819 0.685 RESID 107 (R): HA 4.240 4.240 4.058 0.182 RESID 108 (E): HA 3.619 3.619 4.369 -0.750 RESID 108 (E): CA 59.746 59.746 56.918 2.828 RESID 108 (E): CB 29.234 29.234 31.798 -2.564 RESID 108 (E): H 8.690 8.690 7.564 1.126 RESID 110 (L): HA 4.042 4.042 4.091 -0.049 RESID 110 (L): CA 56.360 56.360 57.015 -0.655 RESID 110 (L): CB 42.120 42.120 41.072 1.048 RESID 111 (L): N 116.974 116.974 116.827 0.147 RESID 111 (L): HA 4.083 4.083 4.226 -0.143 RESID 111 (L): C 177.598 177.598 179.261 -1.663 RESID 111 (L): CA 55.628 55.628 57.033 -1.405 RESID 111 (L): CB 40.977 40.977 41.876 -0.899 RESID 111 (L): H 7.791 7.791 7.709 0.082 RESID 112 (R): N 119.231 119.231 121.491 -2.260 RESID 112 (R): HA 4.152 4.152 4.035 0.117 RESID 112 (R): C 176.246 176.246 178.137 -1.891 RESID 112 (R): CA 56.180 56.180 58.499 -2.319 RESID 112 (R): CB 30.340 30.340 30.032 0.308 RESID 112 (R): H 7.528 7.528 8.458 -0.930 RESID 113 (A): N 123.896 123.896 120.165 3.731 RESID 113 (A): HA 4.139 4.139 4.389 -0.250 RESID 113 (A): C 177.783 177.783 178.564 -0.781 RESID 113 (A): CA 52.649 52.649 53.625 -0.976 RESID 113 (A): CB 18.618 18.618 18.336 0.282 RESID 113 (A): H 7.954 7.954 7.604 0.350 RESID 114 (Q): N 118.555 118.555 117.100 1.455 RESID 114 (Q): HA 4.159 4.159 4.310 -0.151 RESID 114 (Q): C 175.815 175.815 175.704 0.111 RESID 114 (Q): CA 55.551 55.551 55.560 -0.009 RESID 114 (Q): CB 29.023 29.023 28.813 0.210 RESID 114 (Q): H 8.121 8.121 7.769 0.352 RESID 115 (E): N 121.589 121.589 120.170 1.419 RESID 115 (E): HA 4.130 4.130 4.366 -0.236 RESID 115 (E): C 175.637 175.637 175.458 0.179 RESID 115 (E): CA 55.779 55.779 55.697 0.082 RESID 115 (E): CB 30.038 30.038 27.843 2.195 RESID 115 (E): H 8.164 8.164 7.898 0.266 RESID 116 (A): N 126.435 126.435 124.422 2.013 RESID 116 (A): HA 4.459 4.459 4.478 -0.019 RESID 116 (A): CA 50.094 50.094 51.043 -0.949 RESID 116 (A): CB 17.622 17.622 19.095 -1.473 RESID 116 (A): H 8.266 8.266 7.705 0.561 RESID 117 (P): HA 4.304 4.304 4.638 -0.334 RESID 117 (P): C 177.580 177.580 177.223 0.357 RESID 117 (P): CA 62.789 62.789 62.731 0.058 RESID 117 (P): CB 31.812 31.812 32.706 -0.894 RESID 118 (G): N 109.304 109.304 108.481 0.823 RESID 118 (G): C 173.872 173.872 175.175 -1.303 RESID 118 (G): CA 45.014 45.014 44.828 0.186 RESID 118 (G): H 8.425 8.425 8.581 -0.156 RESID 119 (Q): N 120.070 120.070 119.053 1.017 RESID 119 (Q): HA 4.214 4.214 3.895 0.319 RESID 119 (Q): C 174.692 174.692 174.559 0.133 RESID 119 (Q): CA 55.442 55.442 57.652 -2.210 RESID 119 (Q): CB 29.308 29.308 28.044 1.264 RESID 119 (Q): H 8.081 8.081 8.737 -0.656 N HA C CA CB H RESID 6 (D): 0.347 -0.166 ----- 0.452 -2.144 -0.021 RESID 7 (P): ----- -0.162 0.230 -0.894 -0.620 ----- RESID 8 (F): 2.242 -0.120 ----- -0.909 -3.706 0.409 RESID 9 (T): -6.320 -0.281 1.709 -1.719 -0.311 -0.719 RESID 10 (M): -5.221 0.162 -0.553 -4.957 ----- -1.060 RESID 11 (L): ----- 0.274 ----- -2.541 3.720 ----- RESID 12 (P): ----- 0.074 ----- -0.252 -1.172 ----- RESID 13 (R): -0.780 -0.270 -1.307 -0.081 -1.064 0.446 RESID 14 (L): -0.034 0.360 -0.076 -1.555 0.518 0.006 RESID 15 (C): -1.038 -0.026 -0.658 -1.006 1.175 -0.041 RESID 16 (C): -0.904 -0.755 -1.496 2.063 0.130 0.116 RESID 17 (L): 2.710 -0.351 0.361 1.978 -0.796 0.458 RESID 18 (E): 1.743 -0.044 -0.618 -0.465 -0.093 -0.241 RESID 19 (K): -3.200 -0.803 0.102 2.439 -0.340 -0.440 RESID 20 (G): -2.739 ----- ----- -0.209 ----- -1.632 RESID 21 (P): ----- -0.174 0.632 -0.004 -0.240 ----- RESID 22 (N): -0.672 0.146 0.368 -0.161 1.083 0.324 RESID 23 (G): -1.511 ----- 1.624 -1.166 ----- -0.141 RESID 24 (Y): -2.579 -0.699 1.508 3.595 -1.293 0.814 RESID 25 (G): -2.480 ----- 0.075 0.242 ----- -0.027 RESID 26 (F): -6.803 -0.063 -1.888 0.142 0.326 -0.827 RESID 27 (H): -3.598 0.014 0.932 -0.369 1.152 -1.594 RESID 28 (L): -1.633 0.297 1.020 0.074 0.434 0.813 RESID 29 (H): -3.554 -0.282 -0.470 1.725 -0.206 -0.021 RESID 30 (G): -0.300 ----- -0.977 -0.284 ----- -0.238 RESID 31 (E): -3.418 0.093 -0.820 -2.437 1.743 0.601 RESID 32 (K): -2.271 -0.109 0.477 -0.077 -0.353 -0.172 RESID 33 (G): -0.556 ----- -1.258 0.222 ----- 0.334 RESID 34 (K): -3.237 0.217 -0.492 -1.198 1.827 0.031 RESID 35 (L): 7.701 -0.214 1.894 1.080 1.209 0.034 RESID 36 (G): 5.501 ----- 0.439 -0.048 ----- 1.176 RESID 37 (Q): -0.708 -0.168 -0.590 0.310 0.157 0.573 RESID 38 (Y): 1.509 0.383 1.209 -1.278 -0.170 -0.057 RESID 39 (I): -1.708 -0.222 -1.334 -1.911 -1.362 -0.768 RESID 40 (R): 1.234 -0.324 -0.797 -0.058 -0.829 -0.282 RESID 41 (L): -1.850 -0.175 -0.681 -0.038 -0.172 -0.655 RESID 42 (V): 3.191 -0.406 0.871 1.579 -0.960 0.442 RESID 43 (E): -1.204 -0.171 ----- -0.264 -0.797 -0.027 RESID 44 (P): ----- -0.039 0.823 -0.209 0.264 ----- RESID 45 (G): -2.059 ----- -0.754 0.604 ----- -0.218 RESID 46 (S): -2.751 -0.336 ----- 0.887 -0.130 -0.296 RESID 47 (P): ----- -0.103 1.723 0.646 0.681 ----- RESID 48 (A): -5.624 -0.179 -2.203 -0.172 1.808 0.006 RESID 49 (E): 2.860 -0.198 2.241 0.503 0.097 -0.049 RESID 50 (K): 3.171 -0.229 -0.555 1.203 -0.005 0.708 RESID 51 (A): -0.029 0.034 0.554 -0.525 0.462 0.355 RESID 52 (G): -1.488 ----- 0.287 0.368 ----- 0.046 RESID 53 (L): -0.646 -0.606 -1.049 0.615 0.107 -0.374 RESID 54 (L): 1.752 -0.142 1.049 -1.154 -0.471 0.149 RESID 55 (A): -4.659 -0.671 1.820 0.238 -0.449 -0.003 RESID 56 (G): 1.004 ----- 1.719 -0.767 ----- 1.140 RESID 57 (D): 1.815 -0.609 -0.101 2.909 -1.699 0.231 RESID 58 (R): 3.747 -0.834 0.531 0.308 -1.600 0.408 RESID 59 (L): -2.651 -0.212 -1.166 0.009 0.729 -0.625 RESID 60 (V): -1.676 -0.051 ----- -0.495 0.528 -0.340 RESID 61 (E): -5.164 0.187 1.459 -1.124 0.649 -0.339 RESID 62 (V): -5.096 -0.554 -0.584 -0.124 -0.203 -0.593 RESID 63 (N): 0.608 -0.146 -0.113 -0.872 -0.787 0.185 RESID 64 (G): 0.785 ----- 0.108 0.064 ----- 0.627 RESID 65 (E): -1.152 -0.114 -0.319 0.061 -1.642 -0.107 RESID 66 (N): -1.502 0.038 0.849 0.699 0.857 -0.036 RESID 67 (V): -0.611 -0.034 0.647 -0.623 -1.024 -0.658 RESID 68 (E): 0.629 -0.112 0.783 0.060 1.245 0.499 RESID 69 (K): 0.126 -0.596 0.564 -0.221 -0.464 0.774 RESID 70 (E): -1.564 -0.302 1.527 1.872 -0.505 -0.732 RESID 71 (T): -0.233 -0.212 -0.559 0.193 1.135 0.488 RESID 72 (H): -1.577 -0.759 -1.708 0.030 -1.708 0.431 RESID 73 (Q): -1.898 -0.289 0.227 -0.442 -0.547 -0.122 RESID 74 (Q): 1.434 -0.273 0.588 0.277 0.016 -0.295 RESID 75 (V): 4.178 -0.475 0.099 1.800 -0.385 0.730 RESID 76 (V): -1.687 -0.225 1.129 0.991 0.305 -0.068 RESID 77 (S): 0.462 -0.135 0.130 0.771 -0.512 0.205 RESID 78 (R): 0.327 -0.121 0.337 -0.321 0.112 0.094 RESID 79 (I): -0.511 -0.421 0.219 -0.440 -0.436 -0.499 RESID 80 (R): 1.800 -0.246 0.070 1.804 0.113 0.619 RESID 81 (A): -1.669 -0.295 -0.057 0.206 -0.516 -0.201 RESID 82 (A): -0.061 0.038 -0.150 -0.379 -1.601 -0.187 RESID 83 (L): -3.652 0.010 -1.041 -1.735 -0.793 -0.629 RESID 84 (N): 2.610 -0.098 -0.526 0.674 0.143 0.188 RESID 85 (A): 2.530 -0.183 0.740 0.441 -0.914 0.274 RESID 86 (V): -3.863 -0.037 -2.275 0.186 -0.824 0.012 RESID 87 (R): -2.498 0.050 0.342 -0.461 0.522 -1.224 RESID 88 (L): -0.584 -0.167 -1.289 -0.976 -0.472 -0.127 RESID 89 (L): -1.055 0.084 0.773 -0.002 -0.102 -0.363 RESID 90 (V): -1.502 0.028 0.551 -0.800 1.078 0.573 RESID 91 (V): -7.800 0.208 0.117 -0.893 -1.180 0.122 RESID 92 (D): -2.084 0.025 ----- -1.057 -1.295 -0.955 RESID 93 (P): ----- 0.186 ----- 0.564 0.279 ----- RESID 94 (E): 2.818 0.038 0.475 -0.903 0.505 -0.668 RESID 95 (T): 3.726 -0.455 -0.311 -0.257 -1.204 0.771 RESID 96 (D): -1.217 -0.042 0.240 -1.661 0.085 -0.176 RESID 97 (E): -1.835 -0.131 0.033 0.014 -0.775 -0.206 RESID 98 (Q): 0.090 -0.114 0.163 -0.205 -0.507 0.165 RESID 99 (L): -1.389 0.034 ----- 0.426 -1.677 0.021 RESID 100 (Q): 0.311 -0.240 ----- 0.483 -0.608 0.038 RESID 101 (K): 0.848 -0.136 ----- 0.416 -0.018 0.061 RESID 102 (L): 1.198 -0.069 -0.835 -0.609 0.293 0.192 RESID 103 (G): 4.751 ----- 1.329 0.924 ----- -0.276 RESID 104 (V): -0.168 0.048 ----- -1.000 0.979 -0.627 RESID 105 (Q): -2.036 -0.216 ----- -0.441 1.460 -0.523 RESID 106 (V): ----- -0.182 2.621 -1.112 -1.566 0.685 RESID 107 (R): ----- 0.182 ----- ----- ----- ----- RESID 108 (E): ----- -0.750 ----- 2.828 -2.564 1.126 RESID 110 (L): ----- -0.049 ----- -0.655 1.048 ----- RESID 111 (L): 0.147 -0.143 -1.663 -1.405 -0.899 0.082 RESID 112 (R): -2.260 0.117 -1.891 -2.319 0.308 -0.930 RESID 113 (A): 3.731 -0.250 -0.781 -0.976 0.282 0.350 RESID 114 (Q): 1.455 -0.151 0.111 -0.009 0.210 0.352 RESID 115 (E): 1.419 -0.236 0.179 0.082 2.195 0.266 RESID 116 (A): 2.013 -0.019 ----- -0.949 -1.473 0.561 RESID 117 (P): ----- -0.334 0.357 0.058 -0.894 ----- RESID 118 (G): 0.823 ----- -1.303 0.186 ----- -0.156 RESID 119 (Q): 1.017 0.319 0.133 -2.210 1.264 -0.656 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 102 Average Difference: 0.546 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 126 Average Difference: 0.109 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 95 Average Difference: -0.065 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 113 Average Difference: 0.112 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 100 Average Difference: 0.165 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 104 Average Difference: 0.019 +/- 0.539 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 120.935 -1.244 RESID 5 (I): HA 4.058 4.058 4.419 -0.361 RESID 5 (I): C 175.649 175.649 174.893 0.756 RESID 5 (I): CA 60.596 60.596 60.493 0.103 RESID 5 (I): CB 38.674 38.674 39.424 -0.750 RESID 5 (I): H 8.370 8.370 7.991 0.379 RESID 6 (D): N 126.564 126.564 127.790 -1.226 RESID 6 (D): HA 4.690 4.690 4.871 -0.181 RESID 6 (D): CA 52.261 52.261 51.346 0.915 RESID 6 (D): CB 40.555 40.555 43.211 -2.656 RESID 6 (D): H 8.373 8.373 8.513 -0.140 RESID 7 (P): HA 4.160 4.160 4.213 -0.053 RESID 7 (P): C 176.417 176.417 176.150 0.267 RESID 7 (P): CA 63.051 63.051 63.691 -0.640 RESID 7 (P): CB 31.680 31.680 32.166 -0.486 RESID 8 (F): N 117.858 117.858 116.702 1.156 RESID 8 (F): HA 4.544 4.544 4.700 -0.156 RESID 8 (F): CA 57.253 57.253 57.797 -0.544 RESID 8 (F): CB 38.444 38.444 42.941 -4.497 RESID 8 (F): H 7.974 7.974 8.000 -0.026 RESID 9 (T): N 112.459 112.459 119.449 -6.990 RESID 9 (T): HA 4.338 4.338 4.683 -0.345 RESID 9 (T): C 175.888 175.888 174.300 1.588 RESID 9 (T): CA 60.827 60.827 60.966 -0.139 RESID 9 (T): CB 69.387 69.387 69.422 -0.035 RESID 9 (T): H 7.927 7.927 8.605 -0.678 RESID 10 (M): N 121.338 121.338 123.260 -1.922 RESID 10 (M): HA 4.310 4.310 4.138 0.172 RESID 10 (M): C 174.386 174.386 174.933 -0.547 RESID 10 (M): CA 52.415 52.415 55.584 -3.170 RESID 10 (M): H 7.648 7.648 8.743 -1.095 RESID 11 (L): HA 4.690 4.690 4.588 0.102 RESID 11 (L): CA 52.606 52.606 53.168 -0.562 RESID 11 (L): CB 44.079 44.079 40.310 3.769 RESID 12 (P): HA 4.617 4.617 4.578 0.039 RESID 12 (P): CA 62.265 62.265 62.994 -0.729 RESID 12 (P): CB 31.826 31.826 33.123 -1.297 RESID 13 (R): N 118.005 118.005 116.471 1.534 RESID 13 (R): HA 4.384 4.384 4.631 -0.247 RESID 13 (R): C 173.498 173.498 174.241 -0.743 RESID 13 (R): CA 54.675 54.675 54.187 0.488 RESID 13 (R): CB 32.565 32.565 32.946 -0.381 RESID 13 (R): H 8.484 8.484 7.865 0.619 RESID 14 (L): N 124.897 124.897 122.833 2.064 RESID 14 (L): HA 4.868 4.868 4.430 0.438 RESID 14 (L): C 176.144 176.144 176.192 -0.048 RESID 14 (L): CA 53.047 53.047 54.524 -1.477 RESID 14 (L): CB 42.957 42.957 42.371 0.586 RESID 14 (L): H 8.520 8.520 8.431 0.089 RESID 15 (C): N 127.167 127.167 127.749 -0.582 RESID 15 (C): HA 4.591 4.591 4.525 0.066 RESID 15 (C): C 173.408 173.408 174.075 -0.667 RESID 15 (C): CA 57.454 57.454 58.902 -1.448 RESID 15 (C): CB 29.325 29.325 27.099 2.226 RESID 15 (C): H 9.247 9.247 8.933 0.314 RESID 16 (C): N 125.133 125.133 126.631 -1.498 RESID 16 (C): HA 4.736 4.736 5.122 -0.386 RESID 16 (C): C 172.784 172.784 174.205 -1.421 RESID 16 (C): CA 58.040 58.040 59.117 -1.077 RESID 16 (C): CB 27.242 27.242 27.546 -0.304 RESID 16 (C): H 9.049 9.049 8.906 0.143 RESID 17 (L): N 124.624 124.624 122.387 2.237 RESID 17 (L): HA 4.652 4.652 4.942 -0.290 RESID 17 (L): C 175.672 175.672 175.088 0.584 RESID 17 (L): CA 55.224 55.224 53.140 2.084 RESID 17 (L): CB 44.042 44.042 44.813 -0.771 RESID 17 (L): H 8.750 8.750 8.350 0.400 RESID 18 (E): N 121.610 121.610 119.631 1.979 RESID 18 (E): HA 4.760 4.760 4.582 0.178 RESID 18 (E): C 175.548 175.548 176.052 -0.504 RESID 18 (E): CA 54.861 54.861 55.089 -0.228 RESID 18 (E): CB 31.312 31.312 31.253 0.059 RESID 18 (E): H 8.304 8.304 8.512 -0.208 RESID 19 (K): N 123.922 123.922 125.046 -1.124 RESID 19 (K): HA 3.110 3.110 3.569 -0.459 RESID 19 (K): C 176.635 176.635 176.258 0.377 RESID 19 (K): CA 58.488 58.488 56.214 2.274 RESID 19 (K): CB 32.325 32.325 32.541 -0.216 RESID 19 (K): H 8.131 8.131 8.359 -0.228 RESID 20 (G): N 112.282 112.282 114.724 -2.442 RESID 20 (G): CA 44.045 44.045 44.084 -0.039 RESID 20 (G): H 6.955 6.955 8.908 -1.953 RESID 21 (P): HA 4.177 4.177 4.387 -0.210 RESID 21 (P): C 177.081 177.081 176.018 1.063 RESID 21 (P): CA 64.322 64.322 64.733 -0.411 RESID 21 (P): CB 31.581 31.581 31.636 -0.055 RESID 22 (N): N 114.637 114.637 116.254 -1.617 RESID 22 (N): HA 4.919 4.919 4.716 0.203 RESID 22 (N): C 175.102 175.102 175.634 -0.532 RESID 22 (N): CA 51.618 51.618 51.711 -0.093 RESID 22 (N): CB 38.930 38.930 37.572 1.358 RESID 22 (N): H 8.462 8.462 7.646 0.816 RESID 23 (G): N 107.193 107.193 108.730 -1.537 RESID 23 (G): C 174.932 174.932 174.086 0.846 RESID 23 (G): CA 44.426 44.426 45.867 -1.441 RESID 23 (G): H 7.499 7.499 7.590 -0.091 RESID 24 (Y): N 119.910 119.910 123.556 -3.646 RESID 24 (Y): HA 4.309 4.309 4.987 -0.678 RESID 24 (Y): C 177.188 177.188 176.274 0.914 RESID 24 (Y): CA 60.745 60.745 58.061 2.684 RESID 24 (Y): CB 40.447 40.447 40.571 -0.124 RESID 24 (Y): H 8.894 8.894 8.434 0.460 RESID 25 (G): N 104.016 104.016 105.227 -1.211 RESID 25 (G): C 173.020 173.020 172.859 0.161 RESID 25 (G): CA 45.521 45.521 45.118 0.403 RESID 25 (G): H 8.394 8.394 8.331 0.063 RESID 26 (F): N 110.891 110.891 117.897 -7.006 RESID 26 (F): HA 5.639 5.639 5.833 -0.194 RESID 26 (F): C 172.250 172.250 173.715 -1.465 RESID 26 (F): CA 54.106 54.106 54.100 0.006 RESID 26 (F): CB 41.690 41.690 41.733 -0.043 RESID 26 (F): H 6.711 6.711 7.492 -0.781 RESID 27 (H): N 118.261 118.261 120.627 -2.366 RESID 27 (H): HA 4.784 4.784 4.797 -0.013 RESID 27 (H): C 174.659 174.659 173.741 0.918 RESID 27 (H): CA 54.557 54.557 55.191 -0.634 RESID 27 (H): CB 32.844 32.844 33.087 -0.242 RESID 27 (H): H 7.964 7.964 9.357 -1.393 RESID 28 (L): N 125.694 125.694 124.828 0.866 RESID 28 (L): HA 5.485 5.485 5.185 0.300 RESID 28 (L): C 176.849 176.849 175.333 1.516 RESID 28 (L): CA 53.663 53.663 53.860 -0.197 RESID 28 (L): CB 45.031 45.031 44.983 0.048 RESID 28 (L): H 9.554 9.554 8.757 0.797 RESID 29 (H): N 119.263 119.263 121.595 -2.332 RESID 29 (H): HA 4.761 4.761 5.184 -0.423 RESID 29 (H): C 173.447 173.447 173.650 -0.203 RESID 29 (H): CA 55.791 55.791 53.492 2.299 RESID 29 (H): CB 32.836 32.836 33.665 -0.829 RESID 29 (H): H 9.625 9.625 9.476 0.149 RESID 30 (G): N 110.254 110.254 108.605 1.649 RESID 30 (G): C 172.917 172.917 173.828 -0.911 RESID 30 (G): CA 43.983 43.983 44.246 -0.263 RESID 30 (G): H 8.403 8.403 8.595 -0.192 RESID 31 (E): N 119.753 119.753 123.671 -3.918 RESID 31 (E): HA 4.283 4.283 4.332 -0.049 RESID 31 (E): C 175.939 175.939 176.921 -0.982 RESID 31 (E): CA 54.431 54.431 56.051 -1.620 RESID 31 (E): CB 32.343 32.343 30.750 1.593 RESID 31 (E): H 9.060 9.060 8.362 0.698 RESID 32 (K): N 124.046 124.046 126.677 -2.631 RESID 32 (K): HA 3.914 3.914 4.080 -0.166 RESID 32 (K): C 177.776 177.776 177.306 0.470 RESID 32 (K): CA 57.714 57.714 57.710 0.004 RESID 32 (K): CB 31.831 31.831 32.007 -0.176 RESID 32 (K): H 8.424 8.424 8.766 -0.342 RESID 33 (G): N 113.177 113.177 113.806 -0.629 RESID 33 (G): C 173.408 173.408 174.466 -1.058 RESID 33 (G): CA 45.033 45.033 44.873 0.160 RESID 33 (G): H 8.856 8.856 8.574 0.282 RESID 34 (K): N 118.719 118.719 119.888 -1.169 RESID 34 (K): HA 4.640 4.640 4.501 0.139 RESID 34 (K): C 176.528 176.528 176.764 -0.236 RESID 34 (K): CA 54.557 54.557 55.489 -0.932 RESID 34 (K): CB 34.863 34.863 33.515 1.348 RESID 34 (K): H 7.790 7.790 7.692 0.098 RESID 35 (L): N 124.084 124.084 116.294 7.790 RESID 35 (L): HA 4.485 4.485 4.752 -0.267 RESID 35 (L): C 177.646 177.646 175.862 1.784 RESID 35 (L): CA 54.662 54.662 54.023 0.639 RESID 35 (L): CB 42.676 42.676 41.637 1.039 RESID 35 (L): H 8.759 8.759 8.607 0.152 RESID 36 (G): N 110.962 110.962 106.391 4.571 RESID 36 (G): C 173.070 173.070 172.590 0.480 RESID 36 (G): CA 44.526 44.526 44.523 0.003 RESID 36 (G): H 8.533 8.533 7.448 1.085 RESID 37 (Q): N 117.136 117.136 118.064 -0.928 RESID 37 (Q): HA 4.489 4.489 4.893 -0.404 RESID 37 (Q): C 173.925 173.925 174.655 -0.730 RESID 37 (Q): CA 53.806 53.806 53.844 -0.038 RESID 37 (Q): CB 31.843 31.843 31.332 0.511 RESID 37 (Q): H 8.885 8.885 8.253 0.632 RESID 38 (Y): N 119.053 119.053 118.872 0.181 RESID 38 (Y): HA 5.195 5.195 5.005 0.190 RESID 38 (Y): C 176.110 176.110 175.285 0.825 RESID 38 (Y): CA 55.230 55.230 56.401 -1.171 RESID 38 (Y): CB 41.982 41.982 42.725 -0.743 RESID 38 (Y): H 8.719 8.719 9.277 -0.558 RESID 39 (I): N 120.624 120.624 121.942 -1.318 RESID 39 (I): HA 4.250 4.250 4.482 -0.232 RESID 39 (I): C 175.797 175.797 176.997 -1.200 RESID 39 (I): CA 60.231 60.231 62.242 -2.011 RESID 39 (I): CB 35.394 35.394 36.388 -0.994 RESID 39 (I): H 9.208 9.208 8.842 0.366 RESID 40 (R): N 130.372 130.372 129.767 0.605 RESID 40 (R): HA 4.087 4.087 4.292 -0.205 RESID 40 (R): C 174.846 174.846 175.781 -0.935 RESID 40 (R): CA 56.610 56.610 56.676 -0.066 RESID 40 (R): CB 31.315 31.315 32.042 -0.727 RESID 40 (R): H 9.240 9.240 9.295 -0.055 RESID 41 (L): N 116.642 116.642 118.360 -1.718 RESID 41 (L): HA 4.358 4.358 4.601 -0.243 RESID 41 (L): C 173.658 173.658 174.305 -0.647 RESID 41 (L): CA 54.685 54.685 55.198 -0.513 RESID 41 (L): CB 45.215 45.215 44.944 0.271 RESID 41 (L): H 7.130 7.130 7.611 -0.481 RESID 42 (V): N 125.934 125.934 123.567 2.367 RESID 42 (V): HA 4.355 4.355 4.871 -0.516 RESID 42 (V): C 175.548 175.548 176.258 -0.710 RESID 42 (V): CA 61.253 61.253 60.333 0.920 RESID 42 (V): CB 33.223 33.223 33.059 0.165 RESID 42 (V): H 8.731 8.731 8.438 0.293 RESID 43 (E): N 128.285 128.285 129.524 -1.239 RESID 43 (E): HA 4.321 4.321 4.591 -0.270 RESID 43 (E): CA 54.660 54.660 54.324 0.336 RESID 43 (E): CB 28.729 28.729 29.718 -0.989 RESID 43 (E): H 9.102 9.102 9.084 0.018 RESID 44 (P): HA 4.440 4.440 4.484 -0.044 RESID 44 (P): C 178.222 178.222 177.849 0.373 RESID 44 (P): CA 63.298 63.298 63.348 -0.050 RESID 44 (P): CB 31.388 31.388 31.322 0.066 RESID 45 (G): N 113.166 113.166 114.548 -1.382 RESID 45 (G): C 173.515 173.515 174.047 -0.532 RESID 45 (G): CA 45.525 45.525 44.992 0.534 RESID 45 (G): H 9.416 9.416 9.776 -0.360 RESID 46 (S): N 114.219 114.219 116.230 -2.011 RESID 46 (S): HA 4.670 4.670 5.025 -0.355 RESID 46 (S): CA 57.103 57.103 55.919 1.184 RESID 46 (S): CB 64.458 64.458 64.902 -0.444 RESID 46 (S): H 7.422 7.422 7.723 -0.301 RESID 47 (P): HA 4.287 4.287 4.351 -0.064 RESID 47 (P): C 179.487 179.487 177.790 1.697 RESID 47 (P): CA 65.337 65.337 64.780 0.557 RESID 47 (P): CB 32.339 32.339 31.684 0.655 RESID 48 (A): N 116.941 116.941 122.500 -5.559 RESID 48 (A): HA 3.808 3.808 3.954 -0.146 RESID 48 (A): C 177.063 177.063 179.299 -2.236 RESID 48 (A): CA 55.110 55.110 55.413 -0.303 RESID 48 (A): CB 20.174 20.174 18.319 1.855 RESID 48 (A): H 7.855 7.855 7.822 0.033 RESID 49 (E): N 120.064 120.064 117.661 2.403 RESID 49 (E): HA 3.854 3.854 4.164 -0.310 RESID 49 (E): C 181.038 181.038 178.902 2.136 RESID 49 (E): CA 59.181 59.181 58.843 0.338 RESID 49 (E): CB 29.670 29.670 29.629 0.041 RESID 49 (E): H 7.732 7.732 7.867 -0.135 RESID 50 (K): N 120.570 120.570 117.458 3.112 RESID 50 (K): HA 3.924 3.924 4.138 -0.214 RESID 50 (K): C 177.580 177.580 177.559 0.021 RESID 50 (K): CA 58.780 58.780 58.128 0.652 RESID 50 (K): CB 31.804 31.804 32.273 -0.468 RESID 50 (K): H 8.156 8.156 7.409 0.747 RESID 51 (A): N 117.482 117.482 117.732 -0.250 RESID 51 (A): HA 4.308 4.308 4.282 0.026 RESID 51 (A): C 177.509 177.509 176.944 0.565 RESID 51 (A): CA 52.118 52.118 52.422 -0.304 RESID 51 (A): CB 20.195 20.195 19.724 0.471 RESID 51 (A): H 7.730 7.730 7.526 0.204 RESID 52 (G): N 103.549 103.549 105.101 -1.552 RESID 52 (G): C 174.888 174.888 173.997 0.891 RESID 52 (G): CA 45.023 45.023 44.887 0.136 RESID 52 (G): H 7.513 7.513 7.505 0.008 RESID 53 (L): N 120.806 120.806 122.460 -1.654 RESID 53 (L): HA 3.856 3.856 4.501 -0.645 RESID 53 (L): C 174.692 174.692 174.833 -0.141 RESID 53 (L): CA 55.190 55.190 54.754 0.436 RESID 53 (L): CB 42.994 42.994 42.345 0.649 RESID 53 (L): H 7.420 7.420 8.047 -0.627 RESID 54 (L): N 122.726 122.726 126.359 -3.633 RESID 54 (L): HA 4.505 4.505 4.741 -0.236 RESID 54 (L): C 176.350 176.350 176.396 -0.046 RESID 54 (L): CA 52.981 52.981 52.442 0.539 RESID 54 (L): CB 45.564 45.564 45.008 0.556 RESID 54 (L): H 8.546 8.546 8.667 -0.121 RESID 55 (A): N 122.735 122.735 122.806 -0.071 RESID 55 (A): HA 3.731 3.731 4.240 -0.509 RESID 55 (A): C 179.077 179.077 177.622 1.455 RESID 55 (A): CA 53.000 53.000 52.658 0.342 RESID 55 (A): CB 17.068 17.068 18.799 -1.731 RESID 55 (A): H 8.551 8.551 8.503 0.048 RESID 56 (G): N 112.553 112.553 114.184 -1.631 RESID 56 (G): C 174.638 174.638 174.892 -0.254 RESID 56 (G): CA 44.481 44.481 44.754 -0.273 RESID 56 (G): H 9.450 9.450 8.647 0.803 RESID 57 (D): N 121.912 121.912 123.079 -1.167 RESID 57 (D): HA 4.547 4.547 4.526 0.021 RESID 57 (D): C 174.539 174.539 175.132 -0.593 RESID 57 (D): CA 55.157 55.157 55.999 -0.842 RESID 57 (D): CB 41.484 41.484 41.532 -0.048 RESID 57 (D): H 7.948 7.948 7.715 0.233 RESID 58 (R): N 122.512 122.512 123.702 -1.190 RESID 58 (R): HA 3.981 3.981 4.438 -0.457 RESID 58 (R): C 175.512 175.512 175.100 0.412 RESID 58 (R): CA 55.169 55.169 56.057 -0.888 RESID 58 (R): CB 32.435 32.435 31.320 1.115 RESID 58 (R): H 8.570 8.570 8.860 -0.290 RESID 59 (L): N 126.506 126.506 129.116 -2.610 RESID 59 (L): HA 4.059 4.059 4.267 -0.208 RESID 59 (L): C 174.420 174.420 175.143 -0.723 RESID 59 (L): CA 55.179 55.179 55.123 0.056 RESID 59 (L): CB 42.475 42.475 42.038 0.437 RESID 59 (L): H 7.917 7.917 7.924 -0.007 RESID 60 (V): N 124.914 124.914 126.737 -1.823 RESID 60 (V): HA 3.910 3.910 3.978 -0.068 RESID 60 (V): CA 63.788 63.788 64.711 -0.923 RESID 60 (V): CB 32.805 32.805 32.782 0.023 RESID 60 (V): H 8.781 8.781 9.148 -0.367 RESID 61 (E): N 112.868 112.868 118.326 -5.458 RESID 61 (E): HA 5.212 5.212 5.140 0.072 RESID 61 (E): C 175.717 175.717 174.563 1.154 RESID 61 (E): CA 54.186 54.186 54.740 -0.554 RESID 61 (E): CB 34.458 34.458 33.975 0.483 RESID 61 (E): H 7.332 7.332 7.837 -0.505 RESID 62 (V): N 118.357 118.357 123.797 -5.440 RESID 62 (V): HA 4.322 4.322 4.609 -0.287 RESID 62 (V): C 175.495 175.495 175.971 -0.476 RESID 62 (V): CA 60.750 60.750 61.239 -0.489 RESID 62 (V): CB 33.376 33.376 34.341 -0.965 RESID 62 (V): H 8.342 8.342 8.611 -0.269 RESID 63 (N): N 129.063 129.063 127.950 1.113 RESID 63 (N): HA 4.179 4.179 4.323 -0.144 RESID 63 (N): C 175.051 175.051 174.851 0.200 RESID 63 (N): CA 53.644 53.644 55.800 -2.155 RESID 63 (N): CB 36.328 36.328 38.110 -1.782 RESID 63 (N): H 9.830 9.830 9.519 0.311 RESID 64 (G): N 103.346 103.346 106.074 -2.728 RESID 64 (G): C 173.276 173.276 172.617 0.659 RESID 64 (G): CA 45.043 45.043 45.411 -0.368 RESID 64 (G): H 9.222 9.222 8.270 0.952 RESID 65 (E): N 119.230 119.230 120.086 -0.856 RESID 65 (E): HA 4.489 4.489 4.637 -0.148 RESID 65 (E): C 174.745 174.745 175.030 -0.285 RESID 65 (E): CA 53.691 53.691 53.284 0.407 RESID 65 (E): CB 30.802 30.802 33.123 -2.321 RESID 65 (E): H 7.553 7.553 7.520 0.033 RESID 66 (N): N 123.478 123.478 123.360 0.118 RESID 66 (N): HA 4.688 4.688 4.689 -0.001 RESID 66 (N): C 176.144 176.144 175.424 0.720 RESID 66 (N): CA 55.224 55.224 54.511 0.712 RESID 66 (N): CB 39.589 39.589 38.437 1.152 RESID 66 (N): H 8.865 8.865 8.779 0.086 RESID 67 (V): N 117.695 117.695 117.808 -0.113 RESID 67 (V): HA 4.503 4.503 4.523 -0.020 RESID 67 (V): C 177.475 177.475 177.086 0.389 RESID 67 (V): CA 59.756 59.756 60.621 -0.865 RESID 67 (V): CB 31.321 31.321 32.477 -1.156 RESID 67 (V): H 8.210 8.210 8.783 -0.573 RESID 68 (E): N 122.899 122.899 122.079 0.820 RESID 68 (E): HA 3.921 3.921 4.131 -0.210 RESID 68 (E): C 177.348 177.348 176.706 0.642 RESID 68 (E): CA 59.762 59.762 59.388 0.374 RESID 68 (E): CB 31.210 31.210 29.812 1.398 RESID 68 (E): H 8.427 8.427 7.814 0.613 RESID 69 (K): N 113.848 113.848 112.807 1.041 RESID 69 (K): HA 4.414 4.414 4.970 -0.556 RESID 69 (K): C 176.510 176.510 175.869 0.641 RESID 69 (K): CA 54.675 54.675 54.976 -0.301 RESID 69 (K): CB 31.762 31.762 32.393 -0.631 RESID 69 (K): H 8.576 8.576 7.796 0.780 RESID 70 (E): N 119.980 119.980 121.488 -1.508 RESID 70 (E): HA 4.361 4.361 4.658 -0.297 RESID 70 (E): C 176.831 176.831 175.144 1.687 RESID 70 (E): CA 56.329 56.329 54.625 1.704 RESID 70 (E): CB 31.293 31.293 31.364 -0.072 RESID 70 (E): H 6.994 6.994 7.700 -0.706 RESID 71 (T): N 110.696 110.696 107.810 2.886 RESID 71 (T): HA 4.270 4.270 4.959 -0.689 RESID 71 (T): C 174.812 174.812 175.565 -0.753 RESID 71 (T): CA 60.267 60.267 60.008 0.258 RESID 71 (T): CB 71.497 71.497 71.778 -0.281 RESID 71 (T): H 8.675 8.675 8.104 0.571 RESID 72 (H): N 118.876 118.876 121.016 -2.140 RESID 72 (H): HA 3.584 3.584 4.137 -0.553 RESID 72 (H): C 175.802 175.802 177.040 -1.238 RESID 72 (H): CA 60.717 60.717 61.113 -0.396 RESID 72 (H): CB 28.284 28.284 29.973 -1.689 RESID 72 (H): H 9.171 9.171 8.929 0.242 RESID 73 (Q): N 115.563 115.563 118.213 -2.650 RESID 73 (Q): HA 3.769 3.769 4.081 -0.312 RESID 73 (Q): C 179.060 179.060 178.363 0.697 RESID 73 (Q): CA 58.743 58.743 58.948 -0.205 RESID 73 (Q): CB 27.793 27.793 28.301 -0.508 RESID 73 (Q): H 8.666 8.666 8.544 0.122 RESID 74 (Q): N 119.687 119.687 120.156 -0.469 RESID 74 (Q): HA 3.837 3.837 4.072 -0.235 RESID 74 (Q): C 179.309 179.309 178.578 0.731 RESID 74 (Q): CA 58.723 58.723 58.659 0.064 RESID 74 (Q): CB 28.754 28.754 28.489 0.265 RESID 74 (Q): H 7.614 7.614 7.772 -0.158 RESID 75 (V): N 120.633 120.633 115.457 5.176 RESID 75 (V): HA 3.324 3.324 3.718 -0.394 RESID 75 (V): C 178.031 178.031 177.770 0.261 RESID 75 (V): CA 67.423 67.423 65.539 1.884 RESID 75 (V): CB 31.069 31.069 31.538 -0.469 RESID 75 (V): H 8.289 8.289 7.997 0.292 RESID 76 (V): N 118.966 118.966 121.552 -2.586 RESID 76 (V): HA 3.328 3.328 3.550 -0.222 RESID 76 (V): C 178.739 178.739 178.392 0.347 RESID 76 (V): CA 66.859 66.859 66.204 0.655 RESID 76 (V): CB 30.847 30.847 30.489 0.358 RESID 76 (V): H 8.364 8.364 8.118 0.246 RESID 77 (S): N 115.158 115.158 115.146 0.012 RESID 77 (S): HA 3.994 3.994 4.157 -0.163 RESID 77 (S): C 176.849 176.849 176.387 0.462 RESID 77 (S): CA 62.162 62.162 62.066 0.096 RESID 77 (S): CB 62.232 62.232 62.882 -0.650 RESID 77 (S): H 7.871 7.871 8.350 -0.479 RESID 78 (R): N 121.310 121.310 120.973 0.337 RESID 78 (R): HA 3.922 3.922 4.095 -0.173 RESID 78 (R): C 179.309 179.309 179.095 0.214 RESID 78 (R): CA 58.749 58.749 58.793 -0.044 RESID 78 (R): CB 30.279 30.279 30.110 0.169 RESID 78 (R): H 7.469 7.469 7.385 0.084 RESID 79 (I): N 119.383 119.383 121.228 -1.845 RESID 79 (I): HA 3.403 3.403 3.732 -0.329 RESID 79 (I): C 178.364 178.364 178.277 0.087 RESID 79 (I): CA 64.290 64.290 64.612 -0.322 RESID 79 (I): CB 37.224 37.224 37.546 -0.322 RESID 79 (I): H 7.759 7.759 8.081 -0.322 RESID 80 (R): N 119.497 119.497 119.040 0.457 RESID 80 (R): HA 3.978 3.978 4.145 -0.167 RESID 80 (R): C 177.544 177.544 177.069 0.475 RESID 80 (R): CA 58.730 58.730 57.472 1.258 RESID 80 (R): CB 29.828 29.828 29.319 0.509 RESID 80 (R): H 8.407 8.407 7.862 0.545 RESID 81 (A): N 118.814 118.814 119.603 -0.789 RESID 81 (A): HA 4.061 4.061 4.381 -0.320 RESID 81 (A): C 177.473 177.473 177.408 0.065 RESID 81 (A): CA 52.806 52.806 51.758 1.048 RESID 81 (A): CB 18.604 18.604 19.163 -0.559 RESID 81 (A): H 7.392 7.392 7.427 -0.035 RESID 82 (A): N 121.771 121.771 121.852 -0.081 RESID 82 (A): HA 4.310 4.310 4.207 0.103 RESID 82 (A): C 177.384 177.384 177.790 -0.406 RESID 82 (A): CA 51.604 51.604 52.457 -0.853 RESID 82 (A): CB 17.591 17.591 19.378 -1.787 RESID 82 (A): H 7.182 7.182 7.250 -0.068 RESID 83 (L): N 122.357 122.357 125.814 -3.457 RESID 83 (L): HA 3.991 3.991 4.016 -0.025 RESID 83 (L): C 177.366 177.366 177.483 -0.117 RESID 83 (L): CA 56.977 56.977 56.949 0.028 RESID 83 (L): CB 40.986 40.986 41.901 -0.915 RESID 83 (L): H 8.171 8.171 8.641 -0.470 RESID 84 (N): N 114.897 114.897 112.038 2.859 RESID 84 (N): HA 4.618 4.618 4.777 -0.159 RESID 84 (N): C 173.651 173.651 173.866 -0.215 RESID 84 (N): CA 54.194 54.194 53.065 1.129 RESID 84 (N): CB 39.903 39.903 39.769 0.134 RESID 84 (N): H 8.565 8.565 8.174 0.391 RESID 85 (A): N 124.026 124.026 121.106 2.920 RESID 85 (A): HA 5.071 5.071 5.046 0.025 RESID 85 (A): C 175.751 175.751 174.662 1.089 RESID 85 (A): CA 52.110 52.110 51.543 0.567 RESID 85 (A): CB 21.156 21.156 22.095 -0.938 RESID 85 (A): H 7.808 7.808 7.463 0.345 RESID 86 (V): N 116.130 116.130 119.534 -3.404 RESID 86 (V): HA 4.592 4.592 4.485 0.107 RESID 86 (V): C 171.876 171.876 174.238 -2.362 RESID 86 (V): CA 59.748 59.748 59.234 0.514 RESID 86 (V): CB 34.893 34.893 35.853 -0.960 RESID 86 (V): H 8.432 8.432 8.731 -0.299 RESID 87 (R): N 124.913 124.913 126.704 -1.791 RESID 87 (R): HA 4.998 4.998 4.637 0.361 RESID 87 (R): C 175.316 175.316 175.061 0.255 RESID 87 (R): CA 53.991 53.991 55.229 -1.238 RESID 87 (R): CB 31.805 31.805 30.832 0.973 RESID 87 (R): H 8.255 8.255 8.640 -0.385 RESID 88 (L): N 125.141 125.141 125.791 -0.650 RESID 88 (L): HA 4.950 4.950 4.901 0.049 RESID 88 (L): C 173.836 173.836 175.164 -1.328 RESID 88 (L): CA 52.381 52.381 53.351 -0.970 RESID 88 (L): CB 43.952 43.952 44.089 -0.137 RESID 88 (L): H 9.041 9.041 9.035 0.006 RESID 89 (L): N 126.927 126.927 128.349 -1.422 RESID 89 (L): HA 5.177 5.177 4.961 0.216 RESID 89 (L): C 175.726 175.726 174.994 0.732 RESID 89 (L): CA 53.709 53.709 53.795 -0.086 RESID 89 (L): CB 43.514 43.514 43.495 0.019 RESID 89 (L): H 8.484 8.484 8.353 0.131 RESID 90 (V): N 119.770 119.770 121.601 -1.831 RESID 90 (V): HA 5.438 5.438 5.430 0.008 RESID 90 (V): C 174.157 174.157 173.521 0.636 RESID 90 (V): CA 57.971 57.971 58.782 -0.811 RESID 90 (V): CB 36.856 36.856 35.844 1.012 RESID 90 (V): H 9.001 9.001 7.924 1.077 RESID 91 (V): N 112.698 112.698 119.524 -6.826 RESID 91 (V): HA 4.709 4.709 4.426 0.283 RESID 91 (V): C 173.993 173.993 173.470 0.523 RESID 91 (V): CA 58.983 58.983 59.899 -0.916 RESID 91 (V): CB 35.466 35.466 36.210 -0.744 RESID 91 (V): H 8.011 8.011 8.419 -0.408 RESID 92 (D): N 127.066 127.066 127.628 -0.562 RESID 92 (D): HA 5.006 5.006 4.792 0.214 RESID 92 (D): CA 53.078 53.078 53.267 -0.189 RESID 92 (D): CB 39.764 39.764 41.993 -2.229 RESID 92 (D): H 7.878 7.878 8.933 -1.055 RESID 93 (P): HA 4.403 4.403 4.335 0.068 RESID 93 (P): CA 65.864 65.864 65.240 0.624 RESID 93 (P): CB 32.221 32.221 32.105 0.116 RESID 94 (E): N 119.504 119.504 118.739 0.765 RESID 94 (E): HA 4.050 4.050 4.120 -0.070 RESID 94 (E): C 179.182 179.182 178.603 0.579 RESID 94 (E): CA 59.218 59.218 59.515 -0.297 RESID 94 (E): CB 28.950 28.950 29.010 -0.060 RESID 94 (E): H 8.156 8.156 8.059 0.097 RESID 95 (T): N 120.651 120.651 115.879 4.772 RESID 95 (T): HA 3.751 3.751 4.057 -0.306 RESID 95 (T): C 175.888 175.888 175.916 -0.028 RESID 95 (T): CA 65.764 65.764 67.253 -1.489 RESID 95 (T): CB 67.338 67.338 68.594 -1.256 RESID 95 (T): H 8.315 8.315 8.816 -0.501 RESID 96 (D): N 120.554 120.554 121.738 -1.184 RESID 96 (D): HA 4.233 4.233 4.281 -0.048 RESID 96 (D): C 178.275 178.275 178.043 0.232 RESID 96 (D): CA 56.221 56.221 57.738 -1.517 RESID 96 (D): CB 41.038 41.038 40.859 0.179 RESID 96 (D): H 8.381 8.381 8.597 -0.216 RESID 97 (E): N 117.457 117.457 119.779 -2.322 RESID 97 (E): HA 3.865 3.865 3.985 -0.120 RESID 97 (E): C 178.790 178.790 178.807 -0.017 RESID 97 (E): CA 59.209 59.209 59.270 -0.061 RESID 97 (E): CB 29.046 29.046 29.348 -0.302 RESID 97 (E): H 7.727 7.727 7.754 -0.027 RESID 98 (Q): N 118.704 118.704 118.046 0.658 RESID 98 (Q): HA 3.974 3.974 4.107 -0.133 RESID 98 (Q): C 178.756 178.756 178.295 0.461 RESID 98 (Q): CA 58.240 58.240 58.042 0.198 RESID 98 (Q): CB 27.932 27.932 28.435 -0.503 RESID 98 (Q): H 7.733 7.733 7.680 0.053 RESID 99 (L): N 119.242 119.242 121.151 -1.909 RESID 99 (L): HA 3.914 3.914 3.997 -0.083 RESID 99 (L): CA 57.719 57.719 57.550 0.169 RESID 99 (L): CB 39.883 39.883 41.968 -2.085 RESID 99 (L): H 8.494 8.494 7.893 0.601 RESID 100 (Q): N 118.689 118.689 116.074 2.615 RESID 100 (Q): HA 3.964 3.964 4.078 -0.114 RESID 100 (Q): CA 58.634 58.634 58.543 0.091 RESID 100 (Q): CB 27.718 27.718 28.850 -1.132 RESID 100 (Q): H 8.202 8.202 8.116 0.086 RESID 101 (K): N 120.369 120.369 120.406 -0.037 RESID 101 (K): HA 3.934 3.934 4.116 -0.182 RESID 101 (K): CA 58.742 58.742 58.493 0.249 RESID 101 (K): CB 31.861 31.861 32.038 -0.177 RESID 101 (K): H 7.783 7.783 7.853 -0.070 RESID 102 (L): N 117.862 117.862 118.151 -0.289 RESID 102 (L): HA 4.157 4.157 4.151 0.006 RESID 102 (L): C 177.526 177.526 177.326 0.200 RESID 102 (L): CA 55.174 55.174 55.423 -0.249 RESID 102 (L): CB 42.966 42.966 42.085 0.881 RESID 102 (L): H 7.512 7.512 7.540 -0.028 RESID 103 (G): N 108.863 108.863 107.590 1.273 RESID 103 (G): C 174.353 174.353 173.872 0.481 RESID 103 (G): CA 45.565 45.565 44.617 0.948 RESID 103 (G): H 7.851 7.851 7.607 0.244 RESID 104 (V): N 120.506 120.506 119.287 1.219 RESID 104 (V): HA 3.852 3.852 4.440 -0.588 RESID 104 (V): CA 61.751 61.751 60.806 0.945 RESID 104 (V): CB 32.824 32.824 34.526 -1.702 RESID 104 (V): H 7.726 7.726 7.455 0.271 RESID 105 (Q): N 124.776 124.776 126.582 -1.806 RESID 105 (Q): HA 4.107 4.107 4.357 -0.250 RESID 105 (Q): CA 55.170 55.170 55.593 -0.423 RESID 105 (Q): CB 28.783 28.783 27.779 1.004 RESID 105 (Q): H 8.245 8.245 8.834 -0.589 RESID 106 (V): HA 3.461 3.461 3.621 -0.160 RESID 106 (V): C 179.182 179.182 176.829 2.353 RESID 106 (V): CA 64.553 64.553 65.629 -1.076 RESID 106 (V): CB 30.309 30.309 32.015 -1.706 RESID 106 (V): H 8.504 8.504 7.822 0.682 RESID 107 (R): HA 4.240 4.240 4.027 0.213 RESID 108 (E): HA 3.619 3.619 4.273 -0.654 RESID 108 (E): CA 59.746 59.746 57.000 2.746 RESID 108 (E): CB 29.234 29.234 31.135 -1.901 RESID 108 (E): H 8.690 8.690 7.591 1.099 RESID 110 (L): HA 4.042 4.042 4.105 -0.063 RESID 110 (L): CA 56.360 56.360 57.529 -1.169 RESID 110 (L): CB 42.120 42.120 42.026 0.094 RESID 111 (L): N 116.974 116.974 119.062 -2.088 RESID 111 (L): HA 4.083 4.083 4.058 0.025 RESID 111 (L): C 177.598 177.598 179.167 -1.569 RESID 111 (L): CA 55.628 55.628 57.432 -1.804 RESID 111 (L): CB 40.977 40.977 41.280 -0.303 RESID 111 (L): H 7.791 7.791 7.733 0.058 RESID 112 (R): N 119.231 119.231 120.455 -1.224 RESID 112 (R): HA 4.152 4.152 4.205 -0.053 RESID 112 (R): C 176.246 176.246 177.733 -1.487 RESID 112 (R): CA 56.180 56.180 58.873 -2.693 RESID 112 (R): CB 30.340 30.340 29.774 0.566 RESID 112 (R): H 7.528 7.528 7.793 -0.265 RESID 113 (A): N 123.896 123.896 120.737 3.159 RESID 113 (A): HA 4.139 4.139 4.300 -0.161 RESID 113 (A): C 177.783 177.783 177.548 0.235 RESID 113 (A): CA 52.649 52.649 53.175 -0.526 RESID 113 (A): CB 18.618 18.618 19.013 -0.395 RESID 113 (A): H 7.954 7.954 7.420 0.534 RESID 114 (Q): N 118.555 118.555 116.394 2.161 RESID 114 (Q): HA 4.159 4.159 4.415 -0.256 RESID 114 (Q): C 175.815 175.815 174.829 0.986 RESID 114 (Q): CA 55.551 55.551 54.955 0.596 RESID 114 (Q): CB 29.023 29.023 28.770 0.253 RESID 114 (Q): H 8.121 8.121 7.718 0.403 RESID 115 (E): N 121.589 121.589 119.259 2.330 RESID 115 (E): HA 4.130 4.130 4.530 -0.400 RESID 115 (E): C 175.637 175.637 174.763 0.874 RESID 115 (E): CA 55.779 55.779 55.936 -0.157 RESID 115 (E): CB 30.038 30.038 31.375 -1.337 RESID 115 (E): H 8.164 8.164 7.454 0.710 RESID 116 (A): N 126.435 126.435 126.912 -0.477 RESID 116 (A): HA 4.459 4.459 4.774 -0.315 RESID 116 (A): CA 50.094 50.094 50.106 -0.012 RESID 116 (A): CB 17.622 17.622 18.753 -1.131 RESID 116 (A): H 8.266 8.266 8.236 0.030 RESID 117 (P): HA 4.304 4.304 4.738 -0.434 RESID 117 (P): C 177.580 177.580 176.385 1.195 RESID 117 (P): CA 62.789 62.789 62.858 -0.069 RESID 117 (P): CB 31.812 31.812 32.852 -1.040 RESID 118 (G): N 109.304 109.304 108.712 0.592 RESID 118 (G): C 173.872 173.872 173.405 0.467 RESID 118 (G): CA 45.014 45.014 45.667 -0.653 RESID 118 (G): H 8.425 8.425 8.674 -0.249 RESID 119 (Q): N 120.070 120.070 120.298 -0.228 RESID 119 (Q): HA 4.214 4.214 4.602 -0.388 RESID 119 (Q): C 174.692 174.692 174.944 -0.252 RESID 119 (Q): CA 55.442 55.442 55.915 -0.473 RESID 119 (Q): CB 29.308 29.308 29.449 -0.141 RESID 119 (Q): H 8.081 8.081 8.198 -0.117 N HA C CA CB H RESID 6 (D): -1.226 -0.181 ----- 0.915 -2.656 -0.140 RESID 7 (P): ----- -0.053 0.267 -0.640 -0.486 ----- RESID 8 (F): 1.156 -0.156 ----- -0.544 -4.497 -0.026 RESID 9 (T): -6.990 -0.345 1.588 -0.139 -0.035 -0.678 RESID 10 (M): -1.922 0.172 -0.547 -3.170 ----- -1.095 RESID 11 (L): ----- 0.102 ----- -0.562 3.769 ----- RESID 12 (P): ----- 0.039 ----- -0.729 -1.297 ----- RESID 13 (R): 1.534 -0.247 -0.743 0.488 -0.381 0.619 RESID 14 (L): 2.064 0.438 -0.048 -1.477 0.586 0.089 RESID 15 (C): -0.582 0.066 -0.667 -1.448 2.226 0.314 RESID 16 (C): -1.498 -0.386 -1.421 -1.077 -0.304 0.143 RESID 17 (L): 2.237 -0.290 0.584 2.084 -0.771 0.400 RESID 18 (E): 1.979 0.178 -0.504 -0.228 0.059 -0.208 RESID 19 (K): -1.124 -0.459 0.377 2.274 -0.216 -0.228 RESID 20 (G): -2.442 ----- ----- -0.039 ----- -1.953 RESID 21 (P): ----- -0.210 1.063 -0.411 -0.055 ----- RESID 22 (N): -1.617 0.203 -0.532 -0.093 1.358 0.816 RESID 23 (G): -1.537 ----- 0.846 -1.441 ----- -0.091 RESID 24 (Y): -3.646 -0.678 0.914 2.684 -0.124 0.460 RESID 25 (G): -1.211 ----- 0.161 0.403 ----- 0.063 RESID 26 (F): -7.006 -0.194 -1.465 0.006 -0.043 -0.781 RESID 27 (H): -2.366 -0.013 0.918 -0.634 -0.242 -1.393 RESID 28 (L): 0.866 0.300 1.516 -0.197 0.048 0.797 RESID 29 (H): -2.332 -0.423 -0.203 2.299 -0.829 0.149 RESID 30 (G): 1.649 ----- -0.911 -0.263 ----- -0.192 RESID 31 (E): -3.918 -0.049 -0.982 -1.620 1.593 0.698 RESID 32 (K): -2.631 -0.166 0.470 0.004 -0.176 -0.342 RESID 33 (G): -0.629 ----- -1.058 0.160 ----- 0.282 RESID 34 (K): -1.169 0.139 -0.236 -0.932 1.348 0.098 RESID 35 (L): 7.790 -0.267 1.784 0.639 1.039 0.152 RESID 36 (G): 4.571 ----- 0.480 0.003 ----- 1.085 RESID 37 (Q): -0.928 -0.404 -0.730 -0.038 0.511 0.632 RESID 38 (Y): 0.181 0.190 0.825 -1.171 -0.743 -0.558 RESID 39 (I): -1.318 -0.232 -1.200 -2.011 -0.994 0.366 RESID 40 (R): 0.605 -0.205 -0.935 -0.066 -0.727 -0.055 RESID 41 (L): -1.718 -0.243 -0.647 -0.513 0.271 -0.481 RESID 42 (V): 2.367 -0.516 -0.710 0.920 0.165 0.293 RESID 43 (E): -1.239 -0.270 ----- 0.336 -0.989 0.018 RESID 44 (P): ----- -0.044 0.373 -0.050 0.066 ----- RESID 45 (G): -1.382 ----- -0.532 0.534 ----- -0.360 RESID 46 (S): -2.011 -0.355 ----- 1.184 -0.444 -0.301 RESID 47 (P): ----- -0.064 1.697 0.557 0.655 ----- RESID 48 (A): -5.559 -0.146 -2.236 -0.303 1.855 0.033 RESID 49 (E): 2.403 -0.310 2.136 0.338 0.041 -0.135 RESID 50 (K): 3.112 -0.214 0.021 0.652 -0.468 0.747 RESID 51 (A): -0.250 0.026 0.565 -0.304 0.471 0.204 RESID 52 (G): -1.552 ----- 0.891 0.136 ----- 0.008 RESID 53 (L): -1.654 -0.645 -0.141 0.436 0.649 -0.627 RESID 54 (L): -3.633 -0.236 -0.046 0.539 0.556 -0.121 RESID 55 (A): -0.071 -0.509 1.455 0.342 -1.731 0.048 RESID 56 (G): -1.631 ----- -0.254 -0.273 ----- 0.803 RESID 57 (D): -1.167 0.021 -0.593 -0.842 -0.048 0.233 RESID 58 (R): -1.190 -0.457 0.412 -0.888 1.115 -0.290 RESID 59 (L): -2.610 -0.208 -0.723 0.056 0.437 -0.007 RESID 60 (V): -1.823 -0.068 ----- -0.923 0.023 -0.367 RESID 61 (E): -5.458 0.072 1.154 -0.554 0.483 -0.505 RESID 62 (V): -5.440 -0.287 -0.476 -0.489 -0.965 -0.269 RESID 63 (N): 1.113 -0.144 0.200 -2.155 -1.782 0.311 RESID 64 (G): -2.728 ----- 0.659 -0.368 ----- 0.952 RESID 65 (E): -0.856 -0.148 -0.285 0.407 -2.321 0.033 RESID 66 (N): 0.118 -0.001 0.720 0.712 1.152 0.086 RESID 67 (V): -0.113 -0.020 0.389 -0.865 -1.156 -0.573 RESID 68 (E): 0.820 -0.210 0.642 0.374 1.398 0.613 RESID 69 (K): 1.041 -0.556 0.641 -0.301 -0.631 0.780 RESID 70 (E): -1.508 -0.297 1.687 1.704 -0.072 -0.706 RESID 71 (T): 2.886 -0.689 -0.753 0.258 -0.281 0.571 RESID 72 (H): -2.140 -0.553 -1.238 -0.396 -1.689 0.242 RESID 73 (Q): -2.650 -0.312 0.697 -0.205 -0.508 0.122 RESID 74 (Q): -0.469 -0.235 0.731 0.064 0.265 -0.158 RESID 75 (V): 5.176 -0.394 0.261 1.884 -0.469 0.292 RESID 76 (V): -2.586 -0.222 0.347 0.655 0.358 0.246 RESID 77 (S): 0.012 -0.163 0.462 0.096 -0.650 -0.479 RESID 78 (R): 0.337 -0.173 0.214 -0.044 0.169 0.084 RESID 79 (I): -1.845 -0.329 0.087 -0.322 -0.322 -0.322 RESID 80 (R): 0.457 -0.167 0.475 1.258 0.509 0.545 RESID 81 (A): -0.789 -0.320 0.065 1.048 -0.559 -0.035 RESID 82 (A): -0.081 0.103 -0.406 -0.853 -1.787 -0.068 RESID 83 (L): -3.457 -0.025 -0.117 0.028 -0.915 -0.470 RESID 84 (N): 2.859 -0.159 -0.215 1.129 0.134 0.391 RESID 85 (A): 2.920 0.025 1.089 0.567 -0.938 0.345 RESID 86 (V): -3.404 0.107 -2.362 0.514 -0.960 -0.299 RESID 87 (R): -1.791 0.361 0.255 -1.238 0.973 -0.385 RESID 88 (L): -0.650 0.049 -1.328 -0.970 -0.137 0.006 RESID 89 (L): -1.422 0.216 0.732 -0.086 0.019 0.131 RESID 90 (V): -1.831 0.008 0.636 -0.811 1.012 1.077 RESID 91 (V): -6.826 0.283 0.523 -0.916 -0.744 -0.408 RESID 92 (D): -0.562 0.214 ----- -0.189 -2.229 -1.055 RESID 93 (P): ----- 0.068 ----- 0.624 0.116 ----- RESID 94 (E): 0.765 -0.070 0.579 -0.297 -0.060 0.097 RESID 95 (T): 4.772 -0.306 -0.028 -1.489 -1.256 -0.501 RESID 96 (D): -1.184 -0.048 0.232 -1.517 0.179 -0.216 RESID 97 (E): -2.322 -0.120 -0.017 -0.061 -0.302 -0.027 RESID 98 (Q): 0.658 -0.133 0.461 0.198 -0.503 0.053 RESID 99 (L): -1.909 -0.083 ----- 0.169 -2.085 0.601 RESID 100 (Q): 2.615 -0.114 ----- 0.091 -1.132 0.086 RESID 101 (K): -0.037 -0.182 ----- 0.249 -0.177 -0.070 RESID 102 (L): -0.289 0.006 0.200 -0.249 0.881 -0.028 RESID 103 (G): 1.273 ----- 0.481 0.948 ----- 0.244 RESID 104 (V): 1.219 -0.588 ----- 0.945 -1.702 0.271 RESID 105 (Q): -1.806 -0.250 ----- -0.423 1.004 -0.589 RESID 106 (V): ----- -0.160 2.353 -1.076 -1.706 0.682 RESID 107 (R): ----- 0.213 ----- ----- ----- ----- RESID 108 (E): ----- -0.654 ----- 2.746 -1.901 1.099 RESID 110 (L): ----- -0.063 ----- -1.169 0.094 ----- RESID 111 (L): -2.088 0.025 -1.569 -1.804 -0.303 0.058 RESID 112 (R): -1.224 -0.053 -1.487 -2.693 0.566 -0.265 RESID 113 (A): 3.159 -0.161 0.235 -0.526 -0.395 0.534 RESID 114 (Q): 2.161 -0.256 0.986 0.596 0.253 0.403 RESID 115 (E): 2.330 -0.400 0.874 -0.157 -1.337 0.710 RESID 116 (A): -0.477 -0.315 ----- -0.012 -1.131 0.030 RESID 117 (P): ----- -0.434 1.195 -0.069 -1.040 ----- RESID 118 (G): 0.592 ----- 0.467 -0.653 ----- -0.249 RESID 119 (Q): -0.228 -0.388 -0.252 -0.473 -0.141 -0.117 DATA CS_STAT_INFO N RMS: 2.566 ppm Count: 102 Average Difference: 0.620 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 126 Average Difference: 0.111 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 95 Average Difference: -0.129 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 113 Average Difference: 0.098 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 100 Average Difference: 0.249 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 104 Average Difference: -0.033 +/- 0.513 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 120.576 -0.885 RESID 5 (I): HA 4.058 4.058 4.330 -0.272 RESID 5 (I): C 175.649 175.649 175.286 0.363 RESID 5 (I): CA 60.596 60.596 60.413 0.183 RESID 5 (I): CB 38.674 38.674 39.212 -0.538 RESID 5 (I): H 8.370 8.370 8.202 0.168 RESID 6 (D): N 126.564 126.564 127.680 -1.116 RESID 6 (D): HA 4.690 4.690 4.765 -0.075 RESID 6 (D): CA 52.261 52.261 52.007 0.254 RESID 6 (D): CB 40.555 40.555 42.556 -2.001 RESID 6 (D): H 8.373 8.373 8.377 -0.004 RESID 7 (P): HA 4.160 4.160 4.065 0.095 RESID 7 (P): C 176.417 176.417 175.979 0.438 RESID 7 (P): CA 63.051 63.051 63.799 -0.748 RESID 7 (P): CB 31.680 31.680 32.236 -0.556 RESID 8 (F): N 117.858 117.858 115.915 1.943 RESID 8 (F): HA 4.544 4.544 4.702 -0.158 RESID 8 (F): CA 57.253 57.253 58.081 -0.828 RESID 8 (F): CB 38.444 38.444 41.418 -2.974 RESID 8 (F): H 7.974 7.974 7.660 0.314 RESID 9 (T): N 112.459 112.459 120.476 -8.017 RESID 9 (T): HA 4.338 4.338 4.544 -0.206 RESID 9 (T): C 175.888 175.888 174.037 1.851 RESID 9 (T): CA 60.827 60.827 61.554 -0.727 RESID 9 (T): CB 69.387 69.387 69.823 -0.436 RESID 9 (T): H 7.927 7.927 8.141 -0.214 RESID 10 (M): N 121.338 121.338 120.429 0.909 RESID 10 (M): HA 4.310 4.310 4.148 0.162 RESID 10 (M): C 174.386 174.386 174.926 -0.540 RESID 10 (M): CA 52.415 52.415 56.072 -3.657 RESID 10 (M): H 7.648 7.648 8.438 -0.790 RESID 11 (L): HA 4.690 4.690 4.549 0.141 RESID 11 (L): CA 52.606 52.606 53.810 -1.204 RESID 11 (L): CB 44.079 44.079 41.050 3.029 RESID 12 (P): HA 4.617 4.617 4.472 0.145 RESID 12 (P): CA 62.265 62.265 63.044 -0.779 RESID 12 (P): CB 31.826 31.826 32.609 -0.783 RESID 13 (R): N 118.005 118.005 118.531 -0.526 RESID 13 (R): HA 4.384 4.384 4.642 -0.258 RESID 13 (R): C 173.498 173.498 174.809 -1.311 RESID 13 (R): CA 54.675 54.675 54.395 0.280 RESID 13 (R): CB 32.565 32.565 34.435 -1.870 RESID 13 (R): H 8.484 8.484 8.158 0.326 RESID 14 (L): N 124.897 124.897 121.989 2.908 RESID 14 (L): HA 4.868 4.868 4.316 0.552 RESID 14 (L): C 176.144 176.144 177.059 -0.915 RESID 14 (L): CA 53.047 53.047 54.686 -1.639 RESID 14 (L): CB 42.957 42.957 42.619 0.338 RESID 14 (L): H 8.520 8.520 8.390 0.130 RESID 15 (C): N 127.167 127.167 124.903 2.264 RESID 15 (C): HA 4.591 4.591 4.560 0.031 RESID 15 (C): C 173.408 173.408 174.131 -0.723 RESID 15 (C): CA 57.454 57.454 58.694 -1.240 RESID 15 (C): CB 29.325 29.325 27.004 2.321 RESID 15 (C): H 9.247 9.247 9.079 0.169 RESID 16 (C): N 125.133 125.133 125.696 -0.563 RESID 16 (C): HA 4.736 4.736 5.185 -0.449 RESID 16 (C): C 172.784 172.784 174.415 -1.631 RESID 16 (C): CA 58.040 58.040 56.682 1.358 RESID 16 (C): CB 27.242 27.242 27.238 0.004 RESID 16 (C): H 9.049 9.049 8.781 0.268 RESID 17 (L): N 124.624 124.624 122.597 2.027 RESID 17 (L): HA 4.652 4.652 4.984 -0.332 RESID 17 (L): C 175.672 175.672 175.367 0.305 RESID 17 (L): CA 55.224 55.224 53.473 1.751 RESID 17 (L): CB 44.042 44.042 44.745 -0.703 RESID 17 (L): H 8.750 8.750 8.187 0.563 RESID 18 (E): N 121.610 121.610 120.574 1.036 RESID 18 (E): HA 4.760 4.760 4.735 0.025 RESID 18 (E): C 175.548 175.548 175.875 -0.327 RESID 18 (E): CA 54.861 54.861 54.946 -0.085 RESID 18 (E): CB 31.312 31.312 31.945 -0.633 RESID 18 (E): H 8.304 8.304 8.504 -0.200 RESID 19 (K): N 123.922 123.922 127.623 -3.701 RESID 19 (K): HA 3.110 3.110 3.509 -0.399 RESID 19 (K): C 176.635 176.635 176.571 0.064 RESID 19 (K): CA 58.488 58.488 56.197 2.291 RESID 19 (K): CB 32.325 32.325 32.583 -0.258 RESID 19 (K): H 8.131 8.131 8.577 -0.446 RESID 20 (G): N 112.282 112.282 114.395 -2.113 RESID 20 (G): CA 44.045 44.045 43.520 0.525 RESID 20 (G): H 6.955 6.955 8.571 -1.616 RESID 21 (P): HA 4.177 4.177 4.240 -0.063 RESID 21 (P): C 177.081 177.081 177.118 -0.037 RESID 21 (P): CA 64.322 64.322 64.602 -0.280 RESID 21 (P): CB 31.581 31.581 31.724 -0.142 RESID 22 (N): N 114.637 114.637 113.850 0.787 RESID 22 (N): HA 4.919 4.919 4.673 0.246 RESID 22 (N): C 175.102 175.102 175.094 0.008 RESID 22 (N): CA 51.618 51.618 52.381 -0.763 RESID 22 (N): CB 38.930 38.930 38.838 0.092 RESID 22 (N): H 8.462 8.462 8.234 0.228 RESID 23 (G): N 107.193 107.193 108.322 -1.129 RESID 23 (G): C 174.932 174.932 173.423 1.509 RESID 23 (G): CA 44.426 44.426 44.738 -0.312 RESID 23 (G): H 7.499 7.499 7.648 -0.149 RESID 24 (Y): N 119.910 119.910 122.681 -2.771 RESID 24 (Y): HA 4.309 4.309 4.809 -0.500 RESID 24 (Y): C 177.188 177.188 176.224 0.964 RESID 24 (Y): CA 60.745 60.745 58.866 1.879 RESID 24 (Y): CB 40.447 40.447 40.185 0.262 RESID 24 (Y): H 8.894 8.894 8.675 0.219 RESID 25 (G): N 104.016 104.016 105.180 -1.164 RESID 25 (G): C 173.020 173.020 173.386 -0.366 RESID 25 (G): CA 45.521 45.521 45.079 0.442 RESID 25 (G): H 8.394 8.394 8.411 -0.017 RESID 26 (F): N 110.891 110.891 116.165 -5.274 RESID 26 (F): HA 5.639 5.639 5.801 -0.162 RESID 26 (F): C 172.250 172.250 173.643 -1.393 RESID 26 (F): CA 54.106 54.106 55.026 -0.920 RESID 26 (F): CB 41.690 41.690 42.204 -0.514 RESID 26 (F): H 6.711 6.711 7.479 -0.768 RESID 27 (H): N 118.261 118.261 119.119 -0.858 RESID 27 (H): HA 4.784 4.784 4.939 -0.155 RESID 27 (H): C 174.659 174.659 173.813 0.846 RESID 27 (H): CA 54.557 54.557 55.036 -0.479 RESID 27 (H): CB 32.844 32.844 33.645 -0.800 RESID 27 (H): H 7.964 7.964 9.206 -1.242 RESID 28 (L): N 125.694 125.694 122.897 2.797 RESID 28 (L): HA 5.485 5.485 5.611 -0.126 RESID 28 (L): C 176.849 176.849 176.417 0.432 RESID 28 (L): CA 53.663 53.663 53.560 0.103 RESID 28 (L): CB 45.031 45.031 46.130 -1.099 RESID 28 (L): H 9.554 9.554 8.897 0.657 RESID 29 (H): N 119.263 119.263 117.364 1.899 RESID 29 (H): HA 4.761 4.761 4.988 -0.227 RESID 29 (H): C 173.447 173.447 173.830 -0.383 RESID 29 (H): CA 55.791 55.791 53.927 1.864 RESID 29 (H): CB 32.836 32.836 32.686 0.150 RESID 29 (H): H 9.625 9.625 9.413 0.212 RESID 30 (G): N 110.254 110.254 108.107 2.147 RESID 30 (G): C 172.917 172.917 173.695 -0.778 RESID 30 (G): CA 43.983 43.983 44.177 -0.194 RESID 30 (G): H 8.403 8.403 8.534 -0.131 RESID 31 (E): N 119.753 119.753 122.935 -3.182 RESID 31 (E): HA 4.283 4.283 4.613 -0.330 RESID 31 (E): C 175.939 175.939 175.515 0.424 RESID 31 (E): CA 54.431 54.431 55.379 -0.948 RESID 31 (E): CB 32.343 32.343 32.483 -0.140 RESID 31 (E): H 9.060 9.060 8.595 0.465 RESID 32 (K): N 124.046 124.046 122.385 1.661 RESID 32 (K): HA 3.914 3.914 4.307 -0.393 RESID 32 (K): C 177.776 177.776 178.445 -0.669 RESID 32 (K): CA 57.714 57.714 56.852 0.862 RESID 32 (K): CB 31.831 31.831 32.775 -0.944 RESID 32 (K): H 8.424 8.424 8.451 -0.027 RESID 33 (G): N 113.177 113.177 113.901 -0.724 RESID 33 (G): C 173.408 173.408 174.512 -1.104 RESID 33 (G): CA 45.033 45.033 45.694 -0.661 RESID 33 (G): H 8.856 8.856 8.682 0.174 RESID 34 (K): N 118.719 118.719 121.699 -2.980 RESID 34 (K): HA 4.640 4.640 4.383 0.257 RESID 34 (K): C 176.528 176.528 176.273 0.255 RESID 34 (K): CA 54.557 54.557 55.709 -1.152 RESID 34 (K): CB 34.863 34.863 33.142 1.721 RESID 34 (K): H 7.790 7.790 7.658 0.132 RESID 35 (L): N 124.084 124.084 113.464 10.620 RESID 35 (L): HA 4.485 4.485 4.827 -0.342 RESID 35 (L): C 177.646 177.646 175.525 2.121 RESID 35 (L): CA 54.662 54.662 54.130 0.532 RESID 35 (L): CB 42.676 42.676 42.297 0.379 RESID 35 (L): H 8.759 8.759 8.733 0.026 RESID 36 (G): N 110.962 110.962 106.528 4.434 RESID 36 (G): C 173.070 173.070 172.533 0.537 RESID 36 (G): CA 44.526 44.526 44.164 0.362 RESID 36 (G): H 8.533 8.533 7.499 1.034 RESID 37 (Q): N 117.136 117.136 117.835 -0.699 RESID 37 (Q): HA 4.489 4.489 5.015 -0.526 RESID 37 (Q): C 173.925 173.925 174.584 -0.659 RESID 37 (Q): CA 53.806 53.806 53.632 0.174 RESID 37 (Q): CB 31.843 31.843 32.094 -0.251 RESID 37 (Q): H 8.885 8.885 8.173 0.712 RESID 38 (Y): N 119.053 119.053 117.992 1.061 RESID 38 (Y): HA 5.195 5.195 4.685 0.510 RESID 38 (Y): C 176.110 176.110 174.957 1.153 RESID 38 (Y): CA 55.230 55.230 56.595 -1.365 RESID 38 (Y): CB 41.982 41.982 42.264 -0.282 RESID 38 (Y): H 8.719 8.719 8.775 -0.056 RESID 39 (I): N 120.624 120.624 122.211 -1.587 RESID 39 (I): HA 4.250 4.250 4.413 -0.163 RESID 39 (I): C 175.797 175.797 176.928 -1.131 RESID 39 (I): CA 60.231 60.231 62.322 -2.091 RESID 39 (I): CB 35.394 35.394 36.427 -1.033 RESID 39 (I): H 9.208 9.208 9.840 -0.632 RESID 40 (R): N 130.372 130.372 129.461 0.911 RESID 40 (R): HA 4.087 4.087 4.103 -0.016 RESID 40 (R): C 174.846 174.846 175.636 -0.790 RESID 40 (R): CA 56.610 56.610 56.736 -0.126 RESID 40 (R): CB 31.315 31.315 32.461 -1.146 RESID 40 (R): H 9.240 9.240 9.254 -0.014 RESID 41 (L): N 116.642 116.642 118.435 -1.793 RESID 41 (L): HA 4.358 4.358 4.680 -0.322 RESID 41 (L): C 173.658 173.658 174.380 -0.722 RESID 41 (L): CA 54.685 54.685 54.948 -0.263 RESID 41 (L): CB 45.215 45.215 45.852 -0.637 RESID 41 (L): H 7.130 7.130 7.824 -0.694 RESID 42 (V): N 125.934 125.934 124.326 1.608 RESID 42 (V): HA 4.355 4.355 4.814 -0.459 RESID 42 (V): C 175.548 175.548 175.568 -0.020 RESID 42 (V): CA 61.253 61.253 60.726 0.527 RESID 42 (V): CB 33.223 33.223 33.841 -0.618 RESID 42 (V): H 8.731 8.731 8.577 0.154 RESID 43 (E): N 128.285 128.285 128.873 -0.588 RESID 43 (E): HA 4.321 4.321 4.606 -0.285 RESID 43 (E): CA 54.660 54.660 54.095 0.565 RESID 43 (E): CB 28.729 28.729 29.895 -1.167 RESID 43 (E): H 9.102 9.102 9.115 -0.013 RESID 44 (P): HA 4.440 4.440 4.656 -0.216 RESID 44 (P): C 178.222 178.222 177.022 1.200 RESID 44 (P): CA 63.298 63.298 63.748 -0.450 RESID 44 (P): CB 31.388 31.388 31.169 0.219 RESID 45 (G): N 113.166 113.166 114.850 -1.684 RESID 45 (G): C 173.515 173.515 174.104 -0.589 RESID 45 (G): CA 45.525 45.525 45.033 0.492 RESID 45 (G): H 9.416 9.416 9.737 -0.321 RESID 46 (S): N 114.219 114.219 116.076 -1.857 RESID 46 (S): HA 4.670 4.670 5.004 -0.334 RESID 46 (S): CA 57.103 57.103 55.879 1.224 RESID 46 (S): CB 64.458 64.458 65.418 -0.960 RESID 46 (S): H 7.422 7.422 7.740 -0.318 RESID 47 (P): HA 4.287 4.287 4.397 -0.110 RESID 47 (P): C 179.487 179.487 177.064 2.423 RESID 47 (P): CA 65.337 65.337 64.707 0.630 RESID 47 (P): CB 32.339 32.339 31.653 0.686 RESID 48 (A): N 116.941 116.941 122.074 -5.133 RESID 48 (A): HA 3.808 3.808 3.958 -0.150 RESID 48 (A): C 177.063 177.063 179.127 -2.064 RESID 48 (A): CA 55.110 55.110 55.120 -0.009 RESID 48 (A): CB 20.174 20.174 18.364 1.810 RESID 48 (A): H 7.855 7.855 7.687 0.168 RESID 49 (E): N 120.064 120.064 117.751 2.313 RESID 49 (E): HA 3.854 3.854 4.024 -0.170 RESID 49 (E): C 181.038 181.038 178.696 2.342 RESID 49 (E): CA 59.181 59.181 58.887 0.294 RESID 49 (E): CB 29.670 29.670 29.619 0.052 RESID 49 (E): H 7.732 7.732 7.803 -0.071 RESID 50 (K): N 120.570 120.570 117.566 3.004 RESID 50 (K): HA 3.924 3.924 4.160 -0.236 RESID 50 (K): C 177.580 177.580 177.155 0.425 RESID 50 (K): CA 58.780 58.780 57.863 0.917 RESID 50 (K): CB 31.804 31.804 32.393 -0.589 RESID 50 (K): H 8.156 8.156 7.524 0.632 RESID 51 (A): N 117.482 117.482 118.048 -0.566 RESID 51 (A): HA 4.308 4.308 4.259 0.049 RESID 51 (A): C 177.509 177.509 176.960 0.549 RESID 51 (A): CA 52.118 52.118 52.256 -0.138 RESID 51 (A): CB 20.195 20.195 19.593 0.602 RESID 51 (A): H 7.730 7.730 7.196 0.534 RESID 52 (G): N 103.549 103.549 105.184 -1.635 RESID 52 (G): C 174.888 174.888 174.436 0.452 RESID 52 (G): CA 45.023 45.023 44.767 0.256 RESID 52 (G): H 7.513 7.513 7.458 0.055 RESID 53 (L): N 120.806 120.806 122.215 -1.409 RESID 53 (L): HA 3.856 3.856 4.387 -0.531 RESID 53 (L): C 174.692 174.692 176.153 -1.461 RESID 53 (L): CA 55.190 55.190 55.294 -0.104 RESID 53 (L): CB 42.994 42.994 42.605 0.389 RESID 53 (L): H 7.420 7.420 7.711 -0.291 RESID 54 (L): N 122.726 122.726 123.871 -1.145 RESID 54 (L): HA 4.505 4.505 4.579 -0.074 RESID 54 (L): C 176.350 176.350 175.074 1.276 RESID 54 (L): CA 52.981 52.981 53.699 -0.718 RESID 54 (L): CB 45.564 45.564 46.663 -1.099 RESID 54 (L): H 8.546 8.546 8.052 0.494 RESID 55 (A): N 122.735 122.735 125.658 -2.923 RESID 55 (A): HA 3.731 3.731 4.527 -0.796 RESID 55 (A): C 179.077 179.077 177.720 1.357 RESID 55 (A): CA 53.000 53.000 53.060 -0.060 RESID 55 (A): CB 17.068 17.068 17.976 -0.908 RESID 55 (A): H 8.551 8.551 8.624 -0.073 RESID 56 (G): N 112.553 112.553 112.963 -0.410 RESID 56 (G): C 174.638 174.638 174.086 0.552 RESID 56 (G): CA 44.481 44.481 44.767 -0.286 RESID 56 (G): H 9.450 9.450 8.703 0.747 RESID 57 (D): N 121.912 121.912 121.256 0.656 RESID 57 (D): HA 4.547 4.547 4.567 -0.020 RESID 57 (D): C 174.539 174.539 175.398 -0.859 RESID 57 (D): CA 55.157 55.157 53.504 1.653 RESID 57 (D): CB 41.484 41.484 42.015 -0.531 RESID 57 (D): H 7.948 7.948 7.678 0.270 RESID 58 (R): N 122.512 122.512 119.143 3.369 RESID 58 (R): HA 3.981 3.981 4.790 -0.809 RESID 58 (R): C 175.512 175.512 174.345 1.167 RESID 58 (R): CA 55.169 55.169 55.242 -0.073 RESID 58 (R): CB 32.435 32.435 32.696 -0.260 RESID 58 (R): H 8.570 8.570 8.147 0.423 RESID 59 (L): N 126.506 126.506 129.453 -2.947 RESID 59 (L): HA 4.059 4.059 4.542 -0.483 RESID 59 (L): C 174.420 174.420 175.034 -0.614 RESID 59 (L): CA 55.179 55.179 55.031 0.148 RESID 59 (L): CB 42.475 42.475 42.146 0.329 RESID 59 (L): H 7.917 7.917 8.235 -0.318 RESID 60 (V): N 124.914 124.914 126.373 -1.459 RESID 60 (V): HA 3.910 3.910 4.185 -0.275 RESID 60 (V): CA 63.788 63.788 62.532 1.256 RESID 60 (V): CB 32.805 32.805 33.315 -0.509 RESID 60 (V): H 8.781 8.781 8.626 0.155 RESID 61 (E): N 112.868 112.868 117.768 -4.900 RESID 61 (E): HA 5.212 5.212 5.082 0.130 RESID 61 (E): C 175.717 175.717 174.113 1.604 RESID 61 (E): CA 54.186 54.186 55.248 -1.062 RESID 61 (E): CB 34.458 34.458 33.810 0.648 RESID 61 (E): H 7.332 7.332 7.724 -0.392 RESID 62 (V): N 118.357 118.357 123.046 -4.689 RESID 62 (V): HA 4.322 4.322 4.686 -0.364 RESID 62 (V): C 175.495 175.495 175.834 -0.339 RESID 62 (V): CA 60.750 60.750 60.549 0.201 RESID 62 (V): CB 33.376 33.376 33.623 -0.248 RESID 62 (V): H 8.342 8.342 8.909 -0.567 RESID 63 (N): N 129.063 129.063 127.391 1.672 RESID 63 (N): HA 4.179 4.179 4.370 -0.191 RESID 63 (N): C 175.051 175.051 175.245 -0.194 RESID 63 (N): CA 53.644 53.644 54.564 -0.920 RESID 63 (N): CB 36.328 36.328 37.241 -0.913 RESID 63 (N): H 9.830 9.830 9.598 0.232 RESID 64 (G): N 103.346 103.346 101.703 1.643 RESID 64 (G): C 173.276 173.276 172.711 0.565 RESID 64 (G): CA 45.043 45.043 45.020 0.023 RESID 64 (G): H 9.222 9.222 8.600 0.622 RESID 65 (E): N 119.230 119.230 120.094 -0.864 RESID 65 (E): HA 4.489 4.489 4.578 -0.089 RESID 65 (E): C 174.745 174.745 175.062 -0.317 RESID 65 (E): CA 53.691 53.691 53.606 0.085 RESID 65 (E): CB 30.802 30.802 32.218 -1.416 RESID 65 (E): H 7.553 7.553 7.578 -0.025 RESID 66 (N): N 123.478 123.478 125.837 -2.359 RESID 66 (N): HA 4.688 4.688 4.752 -0.064 RESID 66 (N): C 176.144 176.144 175.649 0.495 RESID 66 (N): CA 55.224 55.224 54.372 0.852 RESID 66 (N): CB 39.589 39.589 38.740 0.849 RESID 66 (N): H 8.865 8.865 8.885 -0.020 RESID 67 (V): N 117.695 117.695 119.780 -2.085 RESID 67 (V): HA 4.503 4.503 4.472 0.031 RESID 67 (V): C 177.475 177.475 176.533 0.942 RESID 67 (V): CA 59.756 59.756 61.261 -1.505 RESID 67 (V): CB 31.321 31.321 31.807 -0.486 RESID 67 (V): H 8.210 8.210 8.904 -0.694 RESID 68 (E): N 122.899 122.899 122.494 0.405 RESID 68 (E): HA 3.921 3.921 4.268 -0.347 RESID 68 (E): C 177.348 177.348 176.952 0.396 RESID 68 (E): CA 59.762 59.762 59.343 0.419 RESID 68 (E): CB 31.210 31.210 29.941 1.269 RESID 68 (E): H 8.427 8.427 7.925 0.502 RESID 69 (K): N 113.848 113.848 113.937 -0.089 RESID 69 (K): HA 4.414 4.414 4.925 -0.511 RESID 69 (K): C 176.510 176.510 175.937 0.573 RESID 69 (K): CA 54.675 54.675 54.864 -0.188 RESID 69 (K): CB 31.762 31.762 32.146 -0.384 RESID 69 (K): H 8.576 8.576 7.866 0.710 RESID 70 (E): N 119.980 119.980 121.853 -1.873 RESID 70 (E): HA 4.361 4.361 4.562 -0.201 RESID 70 (E): C 176.831 176.831 175.563 1.268 RESID 70 (E): CA 56.329 56.329 54.917 1.412 RESID 70 (E): CB 31.293 31.293 30.662 0.631 RESID 70 (E): H 6.994 6.994 7.611 -0.617 RESID 71 (T): N 110.696 110.696 109.603 1.093 RESID 71 (T): HA 4.270 4.270 4.688 -0.418 RESID 71 (T): C 174.812 174.812 175.448 -0.636 RESID 71 (T): CA 60.267 60.267 60.135 0.132 RESID 71 (T): CB 71.497 71.497 71.677 -0.180 RESID 71 (T): H 8.675 8.675 8.152 0.523 RESID 72 (H): N 118.876 118.876 121.696 -2.820 RESID 72 (H): HA 3.584 3.584 4.383 -0.799 RESID 72 (H): C 175.802 175.802 177.074 -1.272 RESID 72 (H): CA 60.717 60.717 61.102 -0.385 RESID 72 (H): CB 28.284 28.284 29.915 -1.631 RESID 72 (H): H 9.171 9.171 8.726 0.445 RESID 73 (Q): N 115.563 115.563 117.759 -2.196 RESID 73 (Q): HA 3.769 3.769 3.998 -0.229 RESID 73 (Q): C 179.060 179.060 178.384 0.676 RESID 73 (Q): CA 58.743 58.743 58.890 -0.147 RESID 73 (Q): CB 27.793 27.793 28.284 -0.491 RESID 73 (Q): H 8.666 8.666 8.442 0.224 RESID 74 (Q): N 119.687 119.687 117.748 1.939 RESID 74 (Q): HA 3.837 3.837 4.059 -0.222 RESID 74 (Q): C 179.309 179.309 178.656 0.653 RESID 74 (Q): CA 58.723 58.723 58.544 0.179 RESID 74 (Q): CB 28.754 28.754 28.641 0.113 RESID 74 (Q): H 7.614 7.614 8.010 -0.396 RESID 75 (V): N 120.633 120.633 116.199 4.434 RESID 75 (V): HA 3.324 3.324 3.823 -0.499 RESID 75 (V): C 178.031 178.031 177.699 0.332 RESID 75 (V): CA 67.423 67.423 65.430 1.993 RESID 75 (V): CB 31.069 31.069 30.682 0.387 RESID 75 (V): H 8.289 8.289 7.465 0.824 RESID 76 (V): N 118.966 118.966 121.918 -2.952 RESID 76 (V): HA 3.328 3.328 3.407 -0.079 RESID 76 (V): C 178.739 178.739 178.262 0.477 RESID 76 (V): CA 66.859 66.859 66.736 0.123 RESID 76 (V): CB 30.847 30.847 30.858 -0.011 RESID 76 (V): H 8.364 8.364 7.722 0.642 RESID 77 (S): N 115.158 115.158 115.402 -0.244 RESID 77 (S): HA 3.994 3.994 4.136 -0.142 RESID 77 (S): C 176.849 176.849 176.806 0.043 RESID 77 (S): CA 62.162 62.162 62.340 -0.178 RESID 77 (S): CB 62.232 62.232 62.736 -0.504 RESID 77 (S): H 7.871 7.871 8.124 -0.253 RESID 78 (R): N 121.310 121.310 121.164 0.146 RESID 78 (R): HA 3.922 3.922 4.103 -0.181 RESID 78 (R): C 179.309 179.309 178.860 0.449 RESID 78 (R): CA 58.749 58.749 58.749 -0.000 RESID 78 (R): CB 30.279 30.279 30.079 0.200 RESID 78 (R): H 7.469 7.469 7.337 0.132 RESID 79 (I): N 119.383 119.383 120.509 -1.126 RESID 79 (I): HA 3.403 3.403 3.706 -0.303 RESID 79 (I): C 178.364 178.364 178.798 -0.434 RESID 79 (I): CA 64.290 64.290 64.714 -0.424 RESID 79 (I): CB 37.224 37.224 37.663 -0.439 RESID 79 (I): H 7.759 7.759 8.318 -0.559 RESID 80 (R): N 119.497 119.497 118.612 0.885 RESID 80 (R): HA 3.978 3.978 4.163 -0.185 RESID 80 (R): C 177.544 177.544 177.431 0.113 RESID 80 (R): CA 58.730 58.730 57.300 1.430 RESID 80 (R): CB 29.828 29.828 29.164 0.664 RESID 80 (R): H 8.407 8.407 8.488 -0.081 RESID 81 (A): N 118.814 118.814 119.728 -0.914 RESID 81 (A): HA 4.061 4.061 4.339 -0.278 RESID 81 (A): C 177.473 177.473 177.221 0.252 RESID 81 (A): CA 52.806 52.806 52.362 0.444 RESID 81 (A): CB 18.604 18.604 19.113 -0.509 RESID 81 (A): H 7.392 7.392 7.434 -0.042 RESID 82 (A): N 121.771 121.771 121.423 0.348 RESID 82 (A): HA 4.310 4.310 4.259 0.051 RESID 82 (A): C 177.384 177.384 176.980 0.404 RESID 82 (A): CA 51.604 51.604 52.243 -0.639 RESID 82 (A): CB 17.591 17.591 18.800 -1.209 RESID 82 (A): H 7.182 7.182 7.258 -0.076 RESID 83 (L): N 122.357 122.357 123.502 -1.145 RESID 83 (L): HA 3.991 3.991 4.111 -0.120 RESID 83 (L): C 177.366 177.366 177.988 -0.622 RESID 83 (L): CA 56.977 56.977 57.423 -0.446 RESID 83 (L): CB 40.986 40.986 42.502 -1.516 RESID 83 (L): H 8.171 8.171 8.590 -0.419 RESID 84 (N): N 114.897 114.897 112.315 2.582 RESID 84 (N): HA 4.618 4.618 4.690 -0.072 RESID 84 (N): C 173.651 173.651 173.908 -0.257 RESID 84 (N): CA 54.194 54.194 53.349 0.845 RESID 84 (N): CB 39.903 39.903 38.894 1.009 RESID 84 (N): H 8.565 8.565 8.400 0.165 RESID 85 (A): N 124.026 124.026 120.750 3.276 RESID 85 (A): HA 5.071 5.071 5.062 0.009 RESID 85 (A): C 175.751 175.751 174.823 0.928 RESID 85 (A): CA 52.110 52.110 51.665 0.445 RESID 85 (A): CB 21.156 21.156 21.944 -0.788 RESID 85 (A): H 7.808 7.808 7.439 0.369 RESID 86 (V): N 116.130 116.130 119.703 -3.573 RESID 86 (V): HA 4.592 4.592 4.493 0.099 RESID 86 (V): C 171.876 171.876 173.857 -1.981 RESID 86 (V): CA 59.748 59.748 60.016 -0.268 RESID 86 (V): CB 34.893 34.893 35.944 -1.051 RESID 86 (V): H 8.432 8.432 8.873 -0.441 RESID 87 (R): N 124.913 124.913 127.690 -2.777 RESID 87 (R): HA 4.998 4.998 4.793 0.205 RESID 87 (R): C 175.316 175.316 174.835 0.481 RESID 87 (R): CA 53.991 53.991 54.532 -0.541 RESID 87 (R): CB 31.805 31.805 31.218 0.587 RESID 87 (R): H 8.255 8.255 9.313 -1.058 RESID 88 (L): N 125.141 125.141 125.213 -0.072 RESID 88 (L): HA 4.950 4.950 4.650 0.300 RESID 88 (L): C 173.836 173.836 174.911 -1.075 RESID 88 (L): CA 52.381 52.381 53.681 -1.300 RESID 88 (L): CB 43.952 43.952 43.987 -0.035 RESID 88 (L): H 9.041 9.041 8.891 0.150 RESID 89 (L): N 126.927 126.927 126.840 0.087 RESID 89 (L): HA 5.177 5.177 4.765 0.412 RESID 89 (L): C 175.726 175.726 174.890 0.836 RESID 89 (L): CA 53.709 53.709 53.639 0.070 RESID 89 (L): CB 43.514 43.514 43.971 -0.457 RESID 89 (L): H 8.484 8.484 8.918 -0.434 RESID 90 (V): N 119.770 119.770 121.213 -1.443 RESID 90 (V): HA 5.438 5.438 5.338 0.100 RESID 90 (V): C 174.157 174.157 173.565 0.592 RESID 90 (V): CA 57.971 57.971 58.942 -0.971 RESID 90 (V): CB 36.856 36.856 35.502 1.354 RESID 90 (V): H 9.001 9.001 7.735 1.266 RESID 91 (V): N 112.698 112.698 120.394 -7.696 RESID 91 (V): HA 4.709 4.709 4.449 0.260 RESID 91 (V): C 173.993 173.993 173.785 0.208 RESID 91 (V): CA 58.983 58.983 59.217 -0.234 RESID 91 (V): CB 35.466 35.466 35.094 0.371 RESID 91 (V): H 8.011 8.011 8.060 -0.049 RESID 92 (D): N 127.066 127.066 125.668 1.398 RESID 92 (D): HA 5.006 5.006 4.912 0.094 RESID 92 (D): CA 53.078 53.078 52.204 0.874 RESID 92 (D): CB 39.764 39.764 41.202 -1.438 RESID 92 (D): H 7.878 7.878 8.752 -0.874 RESID 93 (P): HA 4.403 4.403 4.290 0.113 RESID 93 (P): CA 65.864 65.864 65.289 0.575 RESID 93 (P): CB 32.221 32.221 31.974 0.247 RESID 94 (E): N 119.504 119.504 119.095 0.409 RESID 94 (E): HA 4.050 4.050 4.128 -0.078 RESID 94 (E): C 179.182 179.182 178.972 0.210 RESID 94 (E): CA 59.218 59.218 59.479 -0.261 RESID 94 (E): CB 28.950 28.950 29.192 -0.242 RESID 94 (E): H 8.156 8.156 8.085 0.071 RESID 95 (T): N 120.651 120.651 116.592 4.059 RESID 95 (T): HA 3.751 3.751 4.075 -0.324 RESID 95 (T): C 175.888 175.888 176.220 -0.332 RESID 95 (T): CA 65.764 65.764 67.117 -1.353 RESID 95 (T): CB 67.338 67.338 68.592 -1.254 RESID 95 (T): H 8.315 8.315 8.530 -0.214 RESID 96 (D): N 120.554 120.554 121.581 -1.027 RESID 96 (D): HA 4.233 4.233 4.363 -0.130 RESID 96 (D): C 178.275 178.275 178.076 0.199 RESID 96 (D): CA 56.221 56.221 57.921 -1.700 RESID 96 (D): CB 41.038 41.038 40.916 0.122 RESID 96 (D): H 8.381 8.381 8.673 -0.292 RESID 97 (E): N 117.457 117.457 120.046 -2.589 RESID 97 (E): HA 3.865 3.865 4.155 -0.290 RESID 97 (E): C 178.790 178.790 178.904 -0.114 RESID 97 (E): CA 59.209 59.209 59.047 0.162 RESID 97 (E): CB 29.046 29.046 29.804 -0.758 RESID 97 (E): H 7.727 7.727 7.831 -0.104 RESID 98 (Q): N 118.704 118.704 118.406 0.298 RESID 98 (Q): HA 3.974 3.974 4.103 -0.129 RESID 98 (Q): C 178.756 178.756 178.609 0.147 RESID 98 (Q): CA 58.240 58.240 58.465 -0.224 RESID 98 (Q): CB 27.932 27.932 28.534 -0.602 RESID 98 (Q): H 7.733 7.733 7.584 0.149 RESID 99 (L): N 119.242 119.242 120.302 -1.060 RESID 99 (L): HA 3.914 3.914 3.945 -0.031 RESID 99 (L): CA 57.719 57.719 57.431 0.288 RESID 99 (L): CB 39.883 39.883 41.823 -1.940 RESID 99 (L): H 8.494 8.494 8.562 -0.068 RESID 100 (Q): N 118.689 118.689 118.467 0.222 RESID 100 (Q): HA 3.964 3.964 4.324 -0.360 RESID 100 (Q): CA 58.634 58.634 58.316 0.318 RESID 100 (Q): CB 27.718 27.718 28.252 -0.534 RESID 100 (Q): H 8.202 8.202 8.492 -0.290 RESID 101 (K): N 120.369 120.369 120.255 0.114 RESID 101 (K): HA 3.934 3.934 4.141 -0.207 RESID 101 (K): CA 58.742 58.742 58.421 0.321 RESID 101 (K): CB 31.861 31.861 32.205 -0.344 RESID 101 (K): H 7.783 7.783 7.596 0.187 RESID 102 (L): N 117.862 117.862 118.542 -0.680 RESID 102 (L): HA 4.157 4.157 4.285 -0.128 RESID 102 (L): C 177.526 177.526 177.469 0.057 RESID 102 (L): CA 55.174 55.174 54.929 0.244 RESID 102 (L): CB 42.966 42.966 42.067 0.899 RESID 102 (L): H 7.512 7.512 7.409 0.103 RESID 103 (G): N 108.863 108.863 106.563 2.300 RESID 103 (G): C 174.353 174.353 174.319 0.034 RESID 103 (G): CA 45.565 45.565 45.066 0.499 RESID 103 (G): H 7.851 7.851 7.647 0.204 RESID 104 (V): N 120.506 120.506 120.627 -0.121 RESID 104 (V): HA 3.852 3.852 4.216 -0.364 RESID 104 (V): CA 61.751 61.751 61.849 -0.098 RESID 104 (V): CB 32.824 32.824 32.623 0.201 RESID 104 (V): H 7.726 7.726 7.695 0.031 RESID 105 (Q): N 124.776 124.776 128.411 -3.635 RESID 105 (Q): HA 4.107 4.107 4.538 -0.431 RESID 105 (Q): CA 55.170 55.170 54.398 0.772 RESID 105 (Q): CB 28.783 28.783 27.529 1.254 RESID 105 (Q): H 8.245 8.245 8.931 -0.686 RESID 106 (V): HA 3.461 3.461 3.688 -0.227 RESID 106 (V): C 179.182 179.182 176.401 2.781 RESID 106 (V): CA 64.553 64.553 64.859 -0.306 RESID 106 (V): CB 30.309 30.309 32.049 -1.740 RESID 106 (V): H 8.504 8.504 7.657 0.847 RESID 107 (R): HA 4.240 4.240 4.019 0.221 RESID 108 (E): HA 3.619 3.619 4.292 -0.673 RESID 108 (E): CA 59.746 59.746 56.918 2.828 RESID 108 (E): CB 29.234 29.234 31.043 -1.809 RESID 108 (E): H 8.690 8.690 7.586 1.104 RESID 110 (L): HA 4.042 4.042 4.027 0.015 RESID 110 (L): CA 56.360 56.360 57.149 -0.789 RESID 110 (L): CB 42.120 42.120 41.859 0.261 RESID 111 (L): N 116.974 116.974 117.884 -0.910 RESID 111 (L): HA 4.083 4.083 4.038 0.045 RESID 111 (L): C 177.598 177.598 178.720 -1.122 RESID 111 (L): CA 55.628 55.628 57.735 -2.107 RESID 111 (L): CB 40.977 40.977 41.433 -0.456 RESID 111 (L): H 7.791 7.791 7.631 0.160 RESID 112 (R): N 119.231 119.231 119.700 -0.469 RESID 112 (R): HA 4.152 4.152 4.062 0.090 RESID 112 (R): C 176.246 176.246 177.749 -1.503 RESID 112 (R): CA 56.180 56.180 58.199 -2.018 RESID 112 (R): CB 30.340 30.340 30.339 0.001 RESID 112 (R): H 7.528 7.528 8.223 -0.695 RESID 113 (A): N 123.896 123.896 120.665 3.231 RESID 113 (A): HA 4.139 4.139 4.066 0.073 RESID 113 (A): C 177.783 177.783 178.703 -0.920 RESID 113 (A): CA 52.649 52.649 54.127 -1.478 RESID 113 (A): CB 18.618 18.618 18.942 -0.324 RESID 113 (A): H 7.954 7.954 7.745 0.209 RESID 114 (Q): N 118.555 118.555 117.732 0.823 RESID 114 (Q): HA 4.159 4.159 4.147 0.012 RESID 114 (Q): C 175.815 175.815 174.882 0.933 RESID 114 (Q): CA 55.551 55.551 55.630 -0.079 RESID 114 (Q): CB 29.023 29.023 26.661 2.362 RESID 114 (Q): H 8.121 8.121 7.625 0.496 RESID 115 (E): N 121.589 121.589 120.007 1.582 RESID 115 (E): HA 4.130 4.130 4.633 -0.503 RESID 115 (E): C 175.637 175.637 174.836 0.801 RESID 115 (E): CA 55.779 55.779 55.459 0.320 RESID 115 (E): CB 30.038 30.038 32.023 -1.985 RESID 115 (E): H 8.164 8.164 8.063 0.101 RESID 116 (A): N 126.435 126.435 124.121 2.314 RESID 116 (A): HA 4.459 4.459 4.666 -0.207 RESID 116 (A): CA 50.094 50.094 50.219 -0.125 RESID 116 (A): CB 17.622 17.622 19.462 -1.840 RESID 116 (A): H 8.266 8.266 8.366 -0.100 RESID 117 (P): HA 4.304 4.304 4.316 -0.012 RESID 117 (P): C 177.580 177.580 177.543 0.037 RESID 117 (P): CA 62.789 62.789 63.385 -0.596 RESID 117 (P): CB 31.812 31.812 30.999 0.813 RESID 118 (G): N 109.304 109.304 114.078 -4.774 RESID 118 (G): C 173.872 173.872 174.709 -0.837 RESID 118 (G): CA 45.014 45.014 45.008 0.006 RESID 118 (G): H 8.425 8.425 8.262 0.163 RESID 119 (Q): N 120.070 120.070 118.297 1.773 RESID 119 (Q): HA 4.214 4.214 3.968 0.246 RESID 119 (Q): C 174.692 174.692 174.101 0.591 RESID 119 (Q): CA 55.442 55.442 56.277 -0.835 RESID 119 (Q): CB 29.308 29.308 28.262 1.046 RESID 119 (Q): H 8.081 8.081 8.697 -0.616 N HA C CA CB H RESID 6 (D): -1.116 -0.075 ----- 0.254 -2.001 -0.004 RESID 7 (P): ----- 0.095 0.438 -0.748 -0.556 ----- RESID 8 (F): 1.943 -0.158 ----- -0.828 -2.974 0.314 RESID 9 (T): -8.017 -0.206 1.851 -0.727 -0.436 -0.214 RESID 10 (M): 0.909 0.162 -0.540 -3.657 ----- -0.790 RESID 11 (L): ----- 0.141 ----- -1.204 3.029 ----- RESID 12 (P): ----- 0.145 ----- -0.779 -0.783 ----- RESID 13 (R): -0.526 -0.258 -1.311 0.280 -1.870 0.326 RESID 14 (L): 2.908 0.552 -0.915 -1.639 0.338 0.130 RESID 15 (C): 2.264 0.031 -0.723 -1.240 2.321 0.169 RESID 16 (C): -0.563 -0.449 -1.631 1.358 0.004 0.268 RESID 17 (L): 2.027 -0.332 0.305 1.751 -0.703 0.563 RESID 18 (E): 1.036 0.025 -0.327 -0.085 -0.633 -0.200 RESID 19 (K): -3.701 -0.399 0.064 2.291 -0.258 -0.446 RESID 20 (G): -2.113 ----- ----- 0.525 ----- -1.616 RESID 21 (P): ----- -0.063 -0.037 -0.280 -0.142 ----- RESID 22 (N): 0.787 0.246 0.008 -0.763 0.092 0.228 RESID 23 (G): -1.129 ----- 1.509 -0.312 ----- -0.149 RESID 24 (Y): -2.771 -0.500 0.964 1.879 0.262 0.219 RESID 25 (G): -1.164 ----- -0.366 0.442 ----- -0.017 RESID 26 (F): -5.274 -0.162 -1.393 -0.920 -0.514 -0.768 RESID 27 (H): -0.858 -0.155 0.846 -0.479 -0.800 -1.242 RESID 28 (L): 2.797 -0.126 0.432 0.103 -1.099 0.657 RESID 29 (H): 1.899 -0.227 -0.383 1.864 0.150 0.212 RESID 30 (G): 2.147 ----- -0.778 -0.194 ----- -0.131 RESID 31 (E): -3.182 -0.330 0.424 -0.948 -0.140 0.465 RESID 32 (K): 1.661 -0.393 -0.669 0.862 -0.944 -0.027 RESID 33 (G): -0.724 ----- -1.104 -0.661 ----- 0.174 RESID 34 (K): -2.980 0.257 0.255 -1.152 1.721 0.132 RESID 35 (L): 10.620 -0.342 2.121 0.532 0.379 0.026 RESID 36 (G): 4.434 ----- 0.537 0.362 ----- 1.034 RESID 37 (Q): -0.699 -0.526 -0.659 0.174 -0.251 0.712 RESID 38 (Y): 1.061 0.510 1.153 -1.365 -0.282 -0.056 RESID 39 (I): -1.587 -0.163 -1.131 -2.091 -1.033 -0.632 RESID 40 (R): 0.911 -0.016 -0.790 -0.126 -1.146 -0.014 RESID 41 (L): -1.793 -0.322 -0.722 -0.263 -0.637 -0.694 RESID 42 (V): 1.608 -0.459 -0.020 0.527 -0.618 0.154 RESID 43 (E): -0.588 -0.285 ----- 0.565 -1.167 -0.013 RESID 44 (P): ----- -0.216 1.200 -0.450 0.219 ----- RESID 45 (G): -1.684 ----- -0.589 0.492 ----- -0.321 RESID 46 (S): -1.857 -0.334 ----- 1.224 -0.960 -0.318 RESID 47 (P): ----- -0.110 2.423 0.630 0.686 ----- RESID 48 (A): -5.133 -0.150 -2.064 -0.009 1.810 0.168 RESID 49 (E): 2.313 -0.170 2.342 0.294 0.052 -0.071 RESID 50 (K): 3.004 -0.236 0.425 0.917 -0.589 0.632 RESID 51 (A): -0.566 0.049 0.549 -0.138 0.602 0.534 RESID 52 (G): -1.635 ----- 0.452 0.256 ----- 0.055 RESID 53 (L): -1.409 -0.531 -1.461 -0.104 0.389 -0.291 RESID 54 (L): -1.145 -0.074 1.276 -0.718 -1.099 0.494 RESID 55 (A): -2.923 -0.796 1.357 -0.060 -0.908 -0.073 RESID 56 (G): -0.410 ----- 0.552 -0.286 ----- 0.747 RESID 57 (D): 0.656 -0.020 -0.859 1.653 -0.531 0.270 RESID 58 (R): 3.369 -0.809 1.167 -0.073 -0.260 0.423 RESID 59 (L): -2.947 -0.483 -0.614 0.148 0.329 -0.318 RESID 60 (V): -1.459 -0.275 ----- 1.256 -0.509 0.155 RESID 61 (E): -4.900 0.130 1.604 -1.062 0.648 -0.392 RESID 62 (V): -4.689 -0.364 -0.339 0.201 -0.248 -0.567 RESID 63 (N): 1.672 -0.191 -0.194 -0.920 -0.913 0.232 RESID 64 (G): 1.643 ----- 0.565 0.023 ----- 0.622 RESID 65 (E): -0.864 -0.089 -0.317 0.085 -1.416 -0.025 RESID 66 (N): -2.359 -0.064 0.495 0.852 0.849 -0.020 RESID 67 (V): -2.085 0.031 0.942 -1.505 -0.486 -0.694 RESID 68 (E): 0.405 -0.347 0.396 0.419 1.269 0.502 RESID 69 (K): -0.089 -0.511 0.573 -0.188 -0.384 0.710 RESID 70 (E): -1.873 -0.201 1.268 1.412 0.631 -0.617 RESID 71 (T): 1.093 -0.418 -0.636 0.132 -0.180 0.523 RESID 72 (H): -2.820 -0.799 -1.272 -0.385 -1.631 0.445 RESID 73 (Q): -2.196 -0.229 0.676 -0.147 -0.491 0.224 RESID 74 (Q): 1.939 -0.222 0.653 0.179 0.113 -0.396 RESID 75 (V): 4.434 -0.499 0.332 1.993 0.387 0.824 RESID 76 (V): -2.952 -0.079 0.477 0.123 -0.011 0.642 RESID 77 (S): -0.244 -0.142 0.043 -0.178 -0.504 -0.253 RESID 78 (R): 0.146 -0.181 0.449 -0.000 0.200 0.132 RESID 79 (I): -1.126 -0.303 -0.434 -0.424 -0.439 -0.559 RESID 80 (R): 0.885 -0.185 0.113 1.430 0.664 -0.081 RESID 81 (A): -0.914 -0.278 0.252 0.444 -0.509 -0.042 RESID 82 (A): 0.348 0.051 0.404 -0.639 -1.209 -0.076 RESID 83 (L): -1.145 -0.120 -0.622 -0.446 -1.516 -0.419 RESID 84 (N): 2.582 -0.072 -0.257 0.845 1.009 0.165 RESID 85 (A): 3.276 0.009 0.928 0.445 -0.788 0.369 RESID 86 (V): -3.573 0.099 -1.981 -0.268 -1.051 -0.441 RESID 87 (R): -2.777 0.205 0.481 -0.541 0.587 -1.058 RESID 88 (L): -0.072 0.300 -1.075 -1.300 -0.035 0.150 RESID 89 (L): 0.087 0.412 0.836 0.070 -0.457 -0.434 RESID 90 (V): -1.443 0.100 0.592 -0.971 1.354 1.266 RESID 91 (V): -7.696 0.260 0.208 -0.234 0.371 -0.049 RESID 92 (D): 1.398 0.094 ----- 0.874 -1.438 -0.874 RESID 93 (P): ----- 0.113 ----- 0.575 0.247 ----- RESID 94 (E): 0.409 -0.078 0.210 -0.261 -0.242 0.071 RESID 95 (T): 4.059 -0.324 -0.332 -1.353 -1.254 -0.214 RESID 96 (D): -1.027 -0.130 0.199 -1.700 0.122 -0.292 RESID 97 (E): -2.589 -0.290 -0.114 0.162 -0.758 -0.104 RESID 98 (Q): 0.298 -0.129 0.147 -0.224 -0.602 0.149 RESID 99 (L): -1.060 -0.031 ----- 0.288 -1.940 -0.068 RESID 100 (Q): 0.222 -0.360 ----- 0.318 -0.534 -0.290 RESID 101 (K): 0.114 -0.207 ----- 0.321 -0.344 0.187 RESID 102 (L): -0.680 -0.128 0.057 0.244 0.899 0.103 RESID 103 (G): 2.300 ----- 0.034 0.499 ----- 0.204 RESID 104 (V): -0.121 -0.364 ----- -0.098 0.201 0.031 RESID 105 (Q): -3.635 -0.431 ----- 0.772 1.254 -0.686 RESID 106 (V): ----- -0.227 2.781 -0.306 -1.740 0.847 RESID 107 (R): ----- 0.221 ----- ----- ----- ----- RESID 108 (E): ----- -0.673 ----- 2.828 -1.809 1.104 RESID 110 (L): ----- 0.015 ----- -0.789 0.261 ----- RESID 111 (L): -0.910 0.045 -1.122 -2.107 -0.456 0.160 RESID 112 (R): -0.469 0.090 -1.503 -2.018 0.001 -0.695 RESID 113 (A): 3.231 0.073 -0.920 -1.478 -0.324 0.209 RESID 114 (Q): 0.823 0.012 0.933 -0.079 2.362 0.496 RESID 115 (E): 1.582 -0.503 0.801 0.320 -1.985 0.101 RESID 116 (A): 2.314 -0.207 ----- -0.125 -1.840 -0.100 RESID 117 (P): ----- -0.012 0.037 -0.596 0.813 ----- RESID 118 (G): -4.774 ----- -0.837 0.006 ----- 0.163 RESID 119 (Q): 1.773 0.246 0.591 -0.835 1.046 -0.616 DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 102 Average Difference: 0.339 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 126 Average Difference: 0.098 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 95 Average Difference: -0.106 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 113 Average Difference: 0.060 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 100 Average Difference: 0.242 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 104 Average Difference: -0.015 +/- 0.490 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 120.590 -0.899 RESID 5 (I): HA 4.058 4.058 4.302 -0.244 RESID 5 (I): C 175.649 175.649 175.123 0.526 RESID 5 (I): CA 60.596 60.596 61.038 -0.442 RESID 5 (I): CB 38.674 38.674 40.484 -1.810 RESID 5 (I): H 8.370 8.370 8.241 0.129 RESID 6 (D): N 126.564 126.564 126.822 -0.258 RESID 6 (D): HA 4.690 4.690 4.717 -0.027 RESID 6 (D): CA 52.261 52.261 52.045 0.216 RESID 6 (D): CB 40.555 40.555 42.163 -1.608 RESID 6 (D): H 8.373 8.373 8.457 -0.084 RESID 7 (P): HA 4.160 4.160 4.135 0.025 RESID 7 (P): C 176.417 176.417 175.725 0.692 RESID 7 (P): CA 63.051 63.051 63.873 -0.822 RESID 7 (P): CB 31.680 31.680 32.054 -0.374 RESID 8 (F): N 117.858 117.858 117.049 0.809 RESID 8 (F): HA 4.544 4.544 4.645 -0.101 RESID 8 (F): CA 57.253 57.253 58.072 -0.819 RESID 8 (F): CB 38.444 38.444 41.460 -3.016 RESID 8 (F): H 7.974 7.974 7.556 0.418 RESID 9 (T): N 112.459 112.459 120.126 -7.667 RESID 9 (T): HA 4.338 4.338 4.553 -0.215 RESID 9 (T): C 175.888 175.888 173.809 2.079 RESID 9 (T): CA 60.827 60.827 61.353 -0.526 RESID 9 (T): CB 69.387 69.387 69.811 -0.424 RESID 9 (T): H 7.927 7.927 8.259 -0.332 RESID 10 (M): N 121.338 121.338 121.957 -0.619 RESID 10 (M): HA 4.310 4.310 4.198 0.112 RESID 10 (M): C 174.386 174.386 174.982 -0.596 RESID 10 (M): CA 52.415 52.415 56.032 -3.617 RESID 10 (M): H 7.648 7.648 8.495 -0.847 RESID 11 (L): HA 4.690 4.690 4.732 -0.042 RESID 11 (L): CA 52.606 52.606 53.157 -0.551 RESID 11 (L): CB 44.079 44.079 41.236 2.843 RESID 12 (P): HA 4.617 4.617 4.595 0.022 RESID 12 (P): CA 62.265 62.265 62.779 -0.514 RESID 12 (P): CB 31.826 31.826 32.590 -0.764 RESID 13 (R): N 118.005 118.005 119.241 -1.236 RESID 13 (R): HA 4.384 4.384 4.618 -0.234 RESID 13 (R): C 173.498 173.498 174.597 -1.099 RESID 13 (R): CA 54.675 54.675 54.229 0.446 RESID 13 (R): CB 32.565 32.565 33.938 -1.373 RESID 13 (R): H 8.484 8.484 8.011 0.473 RESID 14 (L): N 124.897 124.897 123.296 1.601 RESID 14 (L): HA 4.868 4.868 4.394 0.474 RESID 14 (L): C 176.144 176.144 175.946 0.198 RESID 14 (L): CA 53.047 53.047 54.513 -1.466 RESID 14 (L): CB 42.957 42.957 42.387 0.570 RESID 14 (L): H 8.520 8.520 8.485 0.035 RESID 15 (C): N 127.167 127.167 127.417 -0.250 RESID 15 (C): HA 4.591 4.591 4.579 0.012 RESID 15 (C): C 173.408 173.408 174.195 -0.787 RESID 15 (C): CA 57.454 57.454 58.653 -1.199 RESID 15 (C): CB 29.325 29.325 26.931 2.394 RESID 15 (C): H 9.247 9.247 9.049 0.198 RESID 16 (C): N 125.133 125.133 125.207 -0.074 RESID 16 (C): HA 4.736 4.736 5.492 -0.756 RESID 16 (C): C 172.784 172.784 174.413 -1.629 RESID 16 (C): CA 58.040 58.040 56.842 1.198 RESID 16 (C): CB 27.242 27.242 27.616 -0.374 RESID 16 (C): H 9.049 9.049 8.735 0.314 RESID 17 (L): N 124.624 124.624 121.625 2.999 RESID 17 (L): HA 4.652 4.652 4.980 -0.328 RESID 17 (L): C 175.672 175.672 175.224 0.448 RESID 17 (L): CA 55.224 55.224 53.159 2.065 RESID 17 (L): CB 44.042 44.042 44.812 -0.770 RESID 17 (L): H 8.750 8.750 8.443 0.307 RESID 18 (E): N 121.610 121.610 120.202 1.408 RESID 18 (E): HA 4.760 4.760 4.621 0.139 RESID 18 (E): C 175.548 175.548 176.204 -0.656 RESID 18 (E): CA 54.861 54.861 55.435 -0.574 RESID 18 (E): CB 31.312 31.312 31.360 -0.048 RESID 18 (E): H 8.304 8.304 8.721 -0.417 RESID 19 (K): N 123.922 123.922 128.378 -4.456 RESID 19 (K): HA 3.110 3.110 3.942 -0.832 RESID 19 (K): C 176.635 176.635 176.278 0.357 RESID 19 (K): CA 58.488 58.488 56.371 2.116 RESID 19 (K): CB 32.325 32.325 32.633 -0.308 RESID 19 (K): H 8.131 8.131 8.378 -0.247 RESID 20 (G): N 112.282 112.282 114.581 -2.299 RESID 20 (G): CA 44.045 44.045 44.420 -0.375 RESID 20 (G): H 6.955 6.955 8.685 -1.730 RESID 21 (P): HA 4.177 4.177 4.387 -0.210 RESID 21 (P): C 177.081 177.081 175.903 1.178 RESID 21 (P): CA 64.322 64.322 64.754 -0.432 RESID 21 (P): CB 31.581 31.581 31.659 -0.078 RESID 22 (N): N 114.637 114.637 115.084 -0.447 RESID 22 (N): HA 4.919 4.919 4.739 0.180 RESID 22 (N): C 175.102 175.102 175.641 -0.539 RESID 22 (N): CA 51.618 51.618 51.625 -0.007 RESID 22 (N): CB 38.930 38.930 38.041 0.889 RESID 22 (N): H 8.462 8.462 7.582 0.880 RESID 23 (G): N 107.193 107.193 109.015 -1.822 RESID 23 (G): C 174.932 174.932 173.614 1.318 RESID 23 (G): CA 44.426 44.426 45.954 -1.528 RESID 23 (G): H 7.499 7.499 7.681 -0.182 RESID 24 (Y): N 119.910 119.910 122.607 -2.697 RESID 24 (Y): HA 4.309 4.309 4.949 -0.640 RESID 24 (Y): C 177.188 177.188 175.688 1.500 RESID 24 (Y): CA 60.745 60.745 57.011 3.734 RESID 24 (Y): CB 40.447 40.447 41.483 -1.036 RESID 24 (Y): H 8.894 8.894 7.891 1.003 RESID 25 (G): N 104.016 104.016 106.484 -2.468 RESID 25 (G): C 173.020 173.020 172.879 0.141 RESID 25 (G): CA 45.521 45.521 45.338 0.183 RESID 25 (G): H 8.394 8.394 8.146 0.248 RESID 26 (F): N 110.891 110.891 117.358 -6.467 RESID 26 (F): HA 5.639 5.639 5.682 -0.043 RESID 26 (F): C 172.250 172.250 173.635 -1.385 RESID 26 (F): CA 54.106 54.106 54.043 0.063 RESID 26 (F): CB 41.690 41.690 41.994 -0.304 RESID 26 (F): H 6.711 6.711 7.433 -0.722 RESID 27 (H): N 118.261 118.261 119.640 -1.379 RESID 27 (H): HA 4.784 4.784 4.799 -0.015 RESID 27 (H): C 174.659 174.659 173.473 1.186 RESID 27 (H): CA 54.557 54.557 55.272 -0.715 RESID 27 (H): CB 32.844 32.844 33.324 -0.480 RESID 27 (H): H 7.964 7.964 9.160 -1.196 RESID 28 (L): N 125.694 125.694 126.158 -0.464 RESID 28 (L): HA 5.485 5.485 5.174 0.311 RESID 28 (L): C 176.849 176.849 175.932 0.917 RESID 28 (L): CA 53.663 53.663 53.559 0.104 RESID 28 (L): CB 45.031 45.031 44.808 0.223 RESID 28 (L): H 9.554 9.554 8.753 0.801 RESID 29 (H): N 119.263 119.263 123.627 -4.364 RESID 29 (H): HA 4.761 4.761 5.147 -0.386 RESID 29 (H): C 173.447 173.447 173.712 -0.265 RESID 29 (H): CA 55.791 55.791 53.718 2.073 RESID 29 (H): CB 32.836 32.836 33.352 -0.516 RESID 29 (H): H 9.625 9.625 9.549 0.076 RESID 30 (G): N 110.254 110.254 109.142 1.112 RESID 30 (G): C 172.917 172.917 173.588 -0.671 RESID 30 (G): CA 43.983 43.983 44.452 -0.469 RESID 30 (G): H 8.403 8.403 8.611 -0.208 RESID 31 (E): N 119.753 119.753 125.070 -5.317 RESID 31 (E): HA 4.283 4.283 4.277 0.006 RESID 31 (E): C 175.939 175.939 176.501 -0.562 RESID 31 (E): CA 54.431 54.431 56.565 -2.134 RESID 31 (E): CB 32.343 32.343 30.543 1.800 RESID 31 (E): H 9.060 9.060 8.755 0.305 RESID 32 (K): N 124.046 124.046 126.565 -2.519 RESID 32 (K): HA 3.914 3.914 4.065 -0.151 RESID 32 (K): C 177.776 177.776 177.411 0.365 RESID 32 (K): CA 57.714 57.714 58.114 -0.400 RESID 32 (K): CB 31.831 31.831 32.470 -0.639 RESID 32 (K): H 8.424 8.424 8.761 -0.337 RESID 33 (G): N 113.177 113.177 113.453 -0.276 RESID 33 (G): C 173.408 173.408 174.251 -0.843 RESID 33 (G): CA 45.033 45.033 44.775 0.258 RESID 33 (G): H 8.856 8.856 8.651 0.205 RESID 34 (K): N 118.719 118.719 120.733 -2.014 RESID 34 (K): HA 4.640 4.640 4.686 -0.046 RESID 34 (K): C 176.528 176.528 176.157 0.371 RESID 34 (K): CA 54.557 54.557 55.283 -0.726 RESID 34 (K): CB 34.863 34.863 33.861 1.002 RESID 34 (K): H 7.790 7.790 7.647 0.143 RESID 35 (L): N 124.084 124.084 118.176 5.908 RESID 35 (L): HA 4.485 4.485 4.739 -0.254 RESID 35 (L): C 177.646 177.646 176.528 1.118 RESID 35 (L): CA 54.662 54.662 54.134 0.528 RESID 35 (L): CB 42.676 42.676 42.489 0.187 RESID 35 (L): H 8.759 8.759 8.538 0.221 RESID 36 (G): N 110.962 110.962 106.480 4.482 RESID 36 (G): C 173.070 173.070 173.426 -0.356 RESID 36 (G): CA 44.526 44.526 43.836 0.690 RESID 36 (G): H 8.533 8.533 7.617 0.916 RESID 37 (Q): N 117.136 117.136 121.311 -4.175 RESID 37 (Q): HA 4.489 4.489 4.674 -0.185 RESID 37 (Q): C 173.925 173.925 174.597 -0.672 RESID 37 (Q): CA 53.806 53.806 53.632 0.174 RESID 37 (Q): CB 31.843 31.843 31.080 0.763 RESID 37 (Q): H 8.885 8.885 8.144 0.741 RESID 38 (Y): N 119.053 119.053 119.378 -0.325 RESID 38 (Y): HA 5.195 5.195 5.156 0.039 RESID 38 (Y): C 176.110 176.110 175.429 0.681 RESID 38 (Y): CA 55.230 55.230 56.106 -0.876 RESID 38 (Y): CB 41.982 41.982 42.366 -0.384 RESID 38 (Y): H 8.719 8.719 9.202 -0.483 RESID 39 (I): N 120.624 120.624 122.565 -1.941 RESID 39 (I): HA 4.250 4.250 4.439 -0.189 RESID 39 (I): C 175.797 175.797 176.952 -1.155 RESID 39 (I): CA 60.231 60.231 61.928 -1.697 RESID 39 (I): CB 35.394 35.394 36.556 -1.162 RESID 39 (I): H 9.208 9.208 8.837 0.371 RESID 40 (R): N 130.372 130.372 129.119 1.253 RESID 40 (R): HA 4.087 4.087 4.472 -0.385 RESID 40 (R): C 174.846 174.846 175.626 -0.780 RESID 40 (R): CA 56.610 56.610 56.838 -0.228 RESID 40 (R): CB 31.315 31.315 32.027 -0.712 RESID 40 (R): H 9.240 9.240 9.514 -0.274 RESID 41 (L): N 116.642 116.642 119.126 -2.484 RESID 41 (L): HA 4.358 4.358 4.691 -0.333 RESID 41 (L): C 173.658 173.658 174.356 -0.698 RESID 41 (L): CA 54.685 54.685 54.900 -0.215 RESID 41 (L): CB 45.215 45.215 46.297 -1.082 RESID 41 (L): H 7.130 7.130 7.904 -0.774 RESID 42 (V): N 125.934 125.934 122.800 3.134 RESID 42 (V): HA 4.355 4.355 4.800 -0.445 RESID 42 (V): C 175.548 175.548 175.514 0.034 RESID 42 (V): CA 61.253 61.253 60.607 0.646 RESID 42 (V): CB 33.223 33.223 33.893 -0.670 RESID 42 (V): H 8.731 8.731 8.573 0.158 RESID 43 (E): N 128.285 128.285 128.714 -0.429 RESID 43 (E): HA 4.321 4.321 4.607 -0.286 RESID 43 (E): CA 54.660 54.660 54.176 0.484 RESID 43 (E): CB 28.729 28.729 29.754 -1.025 RESID 43 (E): H 9.102 9.102 9.232 -0.130 RESID 44 (P): HA 4.440 4.440 4.539 -0.099 RESID 44 (P): C 178.222 178.222 177.301 0.921 RESID 44 (P): CA 63.298 63.298 63.331 -0.033 RESID 44 (P): CB 31.388 31.388 30.944 0.444 RESID 45 (G): N 113.166 113.166 115.374 -2.208 RESID 45 (G): C 173.515 173.515 174.099 -0.584 RESID 45 (G): CA 45.525 45.525 44.874 0.651 RESID 45 (G): H 9.416 9.416 9.851 -0.435 RESID 46 (S): N 114.219 114.219 116.949 -2.730 RESID 46 (S): HA 4.670 4.670 5.010 -0.340 RESID 46 (S): CA 57.103 57.103 56.027 1.076 RESID 46 (S): CB 64.458 64.458 64.911 -0.453 RESID 46 (S): H 7.422 7.422 7.911 -0.489 RESID 47 (P): HA 4.287 4.287 4.392 -0.105 RESID 47 (P): C 179.487 179.487 177.475 2.012 RESID 47 (P): CA 65.337 65.337 64.422 0.915 RESID 47 (P): CB 32.339 32.339 31.736 0.603 RESID 48 (A): N 116.941 116.941 122.290 -5.349 RESID 48 (A): HA 3.808 3.808 3.963 -0.155 RESID 48 (A): C 177.063 177.063 179.253 -2.190 RESID 48 (A): CA 55.110 55.110 55.113 -0.003 RESID 48 (A): CB 20.174 20.174 18.367 1.807 RESID 48 (A): H 7.855 7.855 7.706 0.149 RESID 49 (E): N 120.064 120.064 117.311 2.753 RESID 49 (E): HA 3.854 3.854 4.031 -0.177 RESID 49 (E): C 181.038 181.038 178.555 2.483 RESID 49 (E): CA 59.181 59.181 58.734 0.447 RESID 49 (E): CB 29.670 29.670 29.582 0.088 RESID 49 (E): H 7.732 7.732 7.982 -0.250 RESID 50 (K): N 120.570 120.570 115.909 4.661 RESID 50 (K): HA 3.924 3.924 4.167 -0.243 RESID 50 (K): C 177.580 177.580 177.141 0.439 RESID 50 (K): CA 58.780 58.780 57.482 1.298 RESID 50 (K): CB 31.804 31.804 32.286 -0.482 RESID 50 (K): H 8.156 8.156 7.607 0.549 RESID 51 (A): N 117.482 117.482 118.713 -1.231 RESID 51 (A): HA 4.308 4.308 4.434 -0.126 RESID 51 (A): C 177.509 177.509 176.797 0.712 RESID 51 (A): CA 52.118 52.118 52.197 -0.079 RESID 51 (A): CB 20.195 20.195 20.464 -0.269 RESID 51 (A): H 7.730 7.730 7.509 0.221 RESID 52 (G): N 103.549 103.549 105.466 -1.917 RESID 52 (G): C 174.888 174.888 174.245 0.643 RESID 52 (G): CA 45.023 45.023 44.785 0.238 RESID 52 (G): H 7.513 7.513 7.413 0.100 RESID 53 (L): N 120.806 120.806 121.829 -1.023 RESID 53 (L): HA 3.856 3.856 4.341 -0.485 RESID 53 (L): C 174.692 174.692 175.598 -0.906 RESID 53 (L): CA 55.190 55.190 55.466 -0.276 RESID 53 (L): CB 42.994 42.994 42.529 0.465 RESID 53 (L): H 7.420 7.420 7.665 -0.245 RESID 54 (L): N 122.726 122.726 124.904 -2.178 RESID 54 (L): HA 4.505 4.505 4.737 -0.232 RESID 54 (L): C 176.350 176.350 174.885 1.465 RESID 54 (L): CA 52.981 52.981 52.842 0.139 RESID 54 (L): CB 45.564 45.564 46.942 -1.378 RESID 54 (L): H 8.546 8.546 8.925 -0.379 RESID 55 (A): N 122.735 122.735 125.734 -2.999 RESID 55 (A): HA 3.731 3.731 4.484 -0.753 RESID 55 (A): C 179.077 179.077 177.690 1.387 RESID 55 (A): CA 53.000 53.000 53.280 -0.280 RESID 55 (A): CB 17.068 17.068 17.713 -0.645 RESID 55 (A): H 8.551 8.551 8.660 -0.109 RESID 56 (G): N 112.553 112.553 114.108 -1.555 RESID 56 (G): C 174.638 174.638 174.708 -0.070 RESID 56 (G): CA 44.481 44.481 44.915 -0.434 RESID 56 (G): H 9.450 9.450 8.671 0.779 RESID 57 (D): N 121.912 121.912 123.269 -1.357 RESID 57 (D): HA 4.547 4.547 4.623 -0.076 RESID 57 (D): C 174.539 174.539 174.929 -0.390 RESID 57 (D): CA 55.157 55.157 55.538 -0.381 RESID 57 (D): CB 41.484 41.484 41.562 -0.078 RESID 57 (D): H 7.948 7.948 8.081 -0.133 RESID 58 (R): N 122.512 122.512 123.537 -1.025 RESID 58 (R): HA 3.981 3.981 4.535 -0.554 RESID 58 (R): C 175.512 175.512 174.819 0.693 RESID 58 (R): CA 55.169 55.169 55.840 -0.671 RESID 58 (R): CB 32.435 32.435 31.559 0.876 RESID 58 (R): H 8.570 8.570 8.408 0.162 RESID 59 (L): N 126.506 126.506 129.305 -2.799 RESID 59 (L): HA 4.059 4.059 4.393 -0.334 RESID 59 (L): C 174.420 174.420 175.453 -1.033 RESID 59 (L): CA 55.179 55.179 54.972 0.207 RESID 59 (L): CB 42.475 42.475 41.990 0.485 RESID 59 (L): H 7.917 7.917 8.775 -0.858 RESID 60 (V): N 124.914 124.914 127.454 -2.540 RESID 60 (V): HA 3.910 3.910 4.014 -0.104 RESID 60 (V): CA 63.788 63.788 64.273 -0.485 RESID 60 (V): CB 32.805 32.805 32.510 0.295 RESID 60 (V): H 8.781 8.781 9.044 -0.263 RESID 61 (E): N 112.868 112.868 117.762 -4.894 RESID 61 (E): HA 5.212 5.212 5.052 0.160 RESID 61 (E): C 175.717 175.717 174.326 1.391 RESID 61 (E): CA 54.186 54.186 55.043 -0.857 RESID 61 (E): CB 34.458 34.458 33.813 0.645 RESID 61 (E): H 7.332 7.332 7.675 -0.343 RESID 62 (V): N 118.357 118.357 124.052 -5.695 RESID 62 (V): HA 4.322 4.322 4.872 -0.550 RESID 62 (V): C 175.495 175.495 176.052 -0.557 RESID 62 (V): CA 60.750 60.750 60.855 -0.105 RESID 62 (V): CB 33.376 33.376 33.294 0.082 RESID 62 (V): H 8.342 8.342 8.637 -0.295 RESID 63 (N): N 129.063 129.063 127.188 1.875 RESID 63 (N): HA 4.179 4.179 4.258 -0.079 RESID 63 (N): C 175.051 175.051 175.395 -0.344 RESID 63 (N): CA 53.644 53.644 56.565 -2.921 RESID 63 (N): CB 36.328 36.328 38.208 -1.880 RESID 63 (N): H 9.830 9.830 9.541 0.289 RESID 64 (G): N 103.346 103.346 104.819 -1.473 RESID 64 (G): C 173.276 173.276 173.099 0.177 RESID 64 (G): CA 45.043 45.043 45.327 -0.284 RESID 64 (G): H 9.222 9.222 8.334 0.888 RESID 65 (E): N 119.230 119.230 120.314 -1.084 RESID 65 (E): HA 4.489 4.489 4.591 -0.102 RESID 65 (E): C 174.745 174.745 174.818 -0.073 RESID 65 (E): CA 53.691 53.691 54.299 -0.608 RESID 65 (E): CB 30.802 30.802 33.039 -2.237 RESID 65 (E): H 7.553 7.553 7.707 -0.154 RESID 66 (N): N 123.478 123.478 124.959 -1.481 RESID 66 (N): HA 4.688 4.688 4.715 -0.027 RESID 66 (N): C 176.144 176.144 176.411 -0.267 RESID 66 (N): CA 55.224 55.224 53.463 1.761 RESID 66 (N): CB 39.589 39.589 38.548 1.041 RESID 66 (N): H 8.865 8.865 8.946 -0.081 RESID 67 (V): N 117.695 117.695 121.381 -3.686 RESID 67 (V): HA 4.503 4.503 4.173 0.330 RESID 67 (V): C 177.475 177.475 177.048 0.427 RESID 67 (V): CA 59.756 59.756 63.202 -3.446 RESID 67 (V): CB 31.321 31.321 31.325 -0.003 RESID 67 (V): H 8.210 8.210 8.444 -0.234 RESID 68 (E): N 122.899 122.899 120.680 2.219 RESID 68 (E): HA 3.921 3.921 4.155 -0.234 RESID 68 (E): C 177.348 177.348 176.915 0.433 RESID 68 (E): CA 59.762 59.762 57.858 1.904 RESID 68 (E): CB 31.210 31.210 28.891 2.319 RESID 68 (E): H 8.427 8.427 7.688 0.739 RESID 69 (K): N 113.848 113.848 116.751 -2.903 RESID 69 (K): HA 4.414 4.414 4.561 -0.147 RESID 69 (K): C 176.510 176.510 176.518 -0.008 RESID 69 (K): CA 54.675 54.675 55.010 -0.335 RESID 69 (K): CB 31.762 31.762 33.087 -1.325 RESID 69 (K): H 8.576 8.576 7.436 1.140 RESID 70 (E): N 119.980 119.980 118.926 1.054 RESID 70 (E): HA 4.361 4.361 4.611 -0.250 RESID 70 (E): C 176.831 176.831 175.695 1.136 RESID 70 (E): CA 56.329 56.329 54.796 1.533 RESID 70 (E): CB 31.293 31.293 31.256 0.037 RESID 70 (E): H 6.994 6.994 7.780 -0.786 RESID 71 (T): N 110.696 110.696 106.781 3.915 RESID 71 (T): HA 4.270 4.270 4.722 -0.452 RESID 71 (T): C 174.812 174.812 175.078 -0.266 RESID 71 (T): CA 60.267 60.267 60.096 0.171 RESID 71 (T): CB 71.497 71.497 71.652 -0.155 RESID 71 (T): H 8.675 8.675 8.024 0.651 RESID 72 (H): N 118.876 118.876 120.850 -1.974 RESID 72 (H): HA 3.584 3.584 4.090 -0.506 RESID 72 (H): C 175.802 175.802 177.349 -1.547 RESID 72 (H): CA 60.717 60.717 61.229 -0.512 RESID 72 (H): CB 28.284 28.284 29.978 -1.694 RESID 72 (H): H 9.171 9.171 8.980 0.191 RESID 73 (Q): N 115.563 115.563 117.803 -2.240 RESID 73 (Q): HA 3.769 3.769 4.111 -0.342 RESID 73 (Q): C 179.060 179.060 178.645 0.415 RESID 73 (Q): CA 58.743 58.743 59.173 -0.430 RESID 73 (Q): CB 27.793 27.793 28.335 -0.542 RESID 73 (Q): H 8.666 8.666 8.630 0.036 RESID 74 (Q): N 119.687 119.687 119.394 0.293 RESID 74 (Q): HA 3.837 3.837 4.043 -0.206 RESID 74 (Q): C 179.309 179.309 178.746 0.563 RESID 74 (Q): CA 58.723 58.723 58.966 -0.243 RESID 74 (Q): CB 28.754 28.754 28.971 -0.217 RESID 74 (Q): H 7.614 7.614 7.702 -0.088 RESID 75 (V): N 120.633 120.633 120.551 0.082 RESID 75 (V): HA 3.324 3.324 3.627 -0.303 RESID 75 (V): C 178.031 178.031 178.016 0.015 RESID 75 (V): CA 67.423 67.423 66.814 0.609 RESID 75 (V): CB 31.069 31.069 31.208 -0.139 RESID 75 (V): H 8.289 8.289 8.422 -0.133 RESID 76 (V): N 118.966 118.966 119.946 -0.980 RESID 76 (V): HA 3.328 3.328 3.496 -0.168 RESID 76 (V): C 178.739 178.739 177.861 0.878 RESID 76 (V): CA 66.859 66.859 67.086 -0.227 RESID 76 (V): CB 30.847 30.847 31.330 -0.483 RESID 76 (V): H 8.364 8.364 8.215 0.149 RESID 77 (S): N 115.158 115.158 115.491 -0.333 RESID 77 (S): HA 3.994 3.994 4.113 -0.119 RESID 77 (S): C 176.849 176.849 176.844 0.005 RESID 77 (S): CA 62.162 62.162 62.092 0.070 RESID 77 (S): CB 62.232 62.232 62.910 -0.679 RESID 77 (S): H 7.871 7.871 8.060 -0.189 RESID 78 (R): N 121.310 121.310 121.312 -0.002 RESID 78 (R): HA 3.922 3.922 4.041 -0.119 RESID 78 (R): C 179.309 179.309 178.716 0.593 RESID 78 (R): CA 58.749 58.749 59.030 -0.281 RESID 78 (R): CB 30.279 30.279 30.105 0.174 RESID 78 (R): H 7.469 7.469 7.765 -0.296 RESID 79 (I): N 119.383 119.383 119.551 -0.168 RESID 79 (I): HA 3.403 3.403 3.794 -0.391 RESID 79 (I): C 178.364 178.364 178.590 -0.226 RESID 79 (I): CA 64.290 64.290 64.552 -0.261 RESID 79 (I): CB 37.224 37.224 37.663 -0.439 RESID 79 (I): H 7.759 7.759 8.141 -0.382 RESID 80 (R): N 119.497 119.497 118.838 0.659 RESID 80 (R): HA 3.978 3.978 4.169 -0.191 RESID 80 (R): C 177.544 177.544 177.168 0.376 RESID 80 (R): CA 58.730 58.730 58.070 0.660 RESID 80 (R): CB 29.828 29.828 29.757 0.071 RESID 80 (R): H 8.407 8.407 7.591 0.816 RESID 81 (A): N 118.814 118.814 119.681 -0.867 RESID 81 (A): HA 4.061 4.061 4.281 -0.220 RESID 81 (A): C 177.473 177.473 177.228 0.245 RESID 81 (A): CA 52.806 52.806 52.787 0.019 RESID 81 (A): CB 18.604 18.604 18.835 -0.231 RESID 81 (A): H 7.392 7.392 7.273 0.119 RESID 82 (A): N 121.771 121.771 121.494 0.277 RESID 82 (A): HA 4.310 4.310 4.244 0.066 RESID 82 (A): C 177.384 177.384 177.146 0.238 RESID 82 (A): CA 51.604 51.604 52.245 -0.641 RESID 82 (A): CB 17.591 17.591 18.595 -1.004 RESID 82 (A): H 7.182 7.182 7.200 -0.018 RESID 83 (L): N 122.357 122.357 125.600 -3.243 RESID 83 (L): HA 3.991 3.991 4.072 -0.081 RESID 83 (L): C 177.366 177.366 178.686 -1.320 RESID 83 (L): CA 56.977 56.977 58.157 -1.180 RESID 83 (L): CB 40.986 40.986 42.149 -1.163 RESID 83 (L): H 8.171 8.171 8.556 -0.385 RESID 84 (N): N 114.897 114.897 115.183 -0.286 RESID 84 (N): HA 4.618 4.618 4.718 -0.100 RESID 84 (N): C 173.651 173.651 174.064 -0.413 RESID 84 (N): CA 54.194 54.194 54.543 -0.349 RESID 84 (N): CB 39.903 39.903 38.879 1.024 RESID 84 (N): H 8.565 8.565 8.621 -0.056 RESID 85 (A): N 124.026 124.026 119.667 4.359 RESID 85 (A): HA 5.071 5.071 5.167 -0.096 RESID 85 (A): C 175.751 175.751 174.729 1.022 RESID 85 (A): CA 52.110 52.110 51.267 0.843 RESID 85 (A): CB 21.156 21.156 22.032 -0.876 RESID 85 (A): H 7.808 7.808 7.395 0.413 RESID 86 (V): N 116.130 116.130 119.226 -3.096 RESID 86 (V): HA 4.592 4.592 4.380 0.212 RESID 86 (V): C 171.876 171.876 174.462 -2.586 RESID 86 (V): CA 59.748 59.748 59.913 -0.165 RESID 86 (V): CB 34.893 34.893 35.920 -1.027 RESID 86 (V): H 8.432 8.432 8.548 -0.116 RESID 87 (R): N 124.913 124.913 127.533 -2.620 RESID 87 (R): HA 4.998 4.998 4.573 0.425 RESID 87 (R): C 175.316 175.316 175.127 0.189 RESID 87 (R): CA 53.991 53.991 55.311 -1.320 RESID 87 (R): CB 31.805 31.805 30.502 1.303 RESID 87 (R): H 8.255 8.255 8.644 -0.389 RESID 88 (L): N 125.141 125.141 126.375 -1.234 RESID 88 (L): HA 4.950 4.950 4.948 0.002 RESID 88 (L): C 173.836 173.836 175.212 -1.376 RESID 88 (L): CA 52.381 52.381 53.411 -1.030 RESID 88 (L): CB 43.952 43.952 43.714 0.238 RESID 88 (L): H 9.041 9.041 9.117 -0.076 RESID 89 (L): N 126.927 126.927 129.044 -2.117 RESID 89 (L): HA 5.177 5.177 4.992 0.185 RESID 89 (L): C 175.726 175.726 174.842 0.884 RESID 89 (L): CA 53.709 53.709 53.837 -0.128 RESID 89 (L): CB 43.514 43.514 43.671 -0.157 RESID 89 (L): H 8.484 8.484 8.793 -0.309 RESID 90 (V): N 119.770 119.770 123.042 -3.272 RESID 90 (V): HA 5.438 5.438 5.486 -0.048 RESID 90 (V): C 174.157 174.157 173.407 0.750 RESID 90 (V): CA 57.971 57.971 58.798 -0.827 RESID 90 (V): CB 36.856 36.856 35.859 0.997 RESID 90 (V): H 9.001 9.001 8.098 0.903 RESID 91 (V): N 112.698 112.698 120.392 -7.694 RESID 91 (V): HA 4.709 4.709 4.496 0.213 RESID 91 (V): C 173.993 173.993 173.949 0.044 RESID 91 (V): CA 58.983 58.983 59.336 -0.353 RESID 91 (V): CB 35.466 35.466 35.953 -0.487 RESID 91 (V): H 8.011 8.011 8.219 -0.208 RESID 92 (D): N 127.066 127.066 130.148 -3.082 RESID 92 (D): HA 5.006 5.006 4.880 0.126 RESID 92 (D): CA 53.078 53.078 54.678 -1.599 RESID 92 (D): CB 39.764 39.764 40.471 -0.707 RESID 92 (D): H 7.878 7.878 9.038 -1.160 RESID 93 (P): HA 4.403 4.403 4.246 0.157 RESID 93 (P): CA 65.864 65.864 65.231 0.633 RESID 93 (P): CB 32.221 32.221 31.865 0.356 RESID 94 (E): N 119.504 119.504 116.890 2.614 RESID 94 (E): HA 4.050 4.050 4.000 0.050 RESID 94 (E): C 179.182 179.182 178.394 0.788 RESID 94 (E): CA 59.218 59.218 60.142 -0.924 RESID 94 (E): CB 28.950 28.950 28.532 0.418 RESID 94 (E): H 8.156 8.156 8.784 -0.628 RESID 95 (T): N 120.651 120.651 115.685 4.966 RESID 95 (T): HA 3.751 3.751 4.331 -0.580 RESID 95 (T): C 175.888 175.888 176.236 -0.348 RESID 95 (T): CA 65.764 65.764 66.022 -0.258 RESID 95 (T): CB 67.338 67.338 68.524 -1.186 RESID 95 (T): H 8.315 8.315 7.497 0.818 RESID 96 (D): N 120.554 120.554 121.729 -1.175 RESID 96 (D): HA 4.233 4.233 4.290 -0.057 RESID 96 (D): C 178.275 178.275 178.077 0.198 RESID 96 (D): CA 56.221 56.221 57.728 -1.507 RESID 96 (D): CB 41.038 41.038 41.065 -0.027 RESID 96 (D): H 8.381 8.381 8.563 -0.182 RESID 97 (E): N 117.457 117.457 119.559 -2.102 RESID 97 (E): HA 3.865 3.865 3.965 -0.100 RESID 97 (E): C 178.790 178.790 178.786 0.004 RESID 97 (E): CA 59.209 59.209 59.311 -0.102 RESID 97 (E): CB 29.046 29.046 29.449 -0.403 RESID 97 (E): H 7.727 7.727 7.800 -0.073 RESID 98 (Q): N 118.704 118.704 118.179 0.525 RESID 98 (Q): HA 3.974 3.974 4.116 -0.142 RESID 98 (Q): C 178.756 178.756 178.487 0.269 RESID 98 (Q): CA 58.240 58.240 58.271 -0.031 RESID 98 (Q): CB 27.932 27.932 28.583 -0.651 RESID 98 (Q): H 7.733 7.733 7.585 0.148 RESID 99 (L): N 119.242 119.242 120.601 -1.359 RESID 99 (L): HA 3.914 3.914 3.905 0.009 RESID 99 (L): CA 57.719 57.719 57.218 0.501 RESID 99 (L): CB 39.883 39.883 41.906 -2.023 RESID 99 (L): H 8.494 8.494 8.455 0.039 RESID 100 (Q): N 118.689 118.689 118.500 0.189 RESID 100 (Q): HA 3.964 3.964 4.049 -0.085 RESID 100 (Q): CA 58.634 58.634 58.663 -0.029 RESID 100 (Q): CB 27.718 27.718 28.008 -0.290 RESID 100 (Q): H 8.202 8.202 8.579 -0.377 RESID 101 (K): N 120.369 120.369 120.299 0.070 RESID 101 (K): HA 3.934 3.934 4.127 -0.193 RESID 101 (K): CA 58.742 58.742 58.398 0.344 RESID 101 (K): CB 31.861 31.861 32.112 -0.251 RESID 101 (K): H 7.783 7.783 7.642 0.141 RESID 102 (L): N 117.862 117.862 118.272 -0.410 RESID 102 (L): HA 4.157 4.157 4.299 -0.142 RESID 102 (L): C 177.526 177.526 177.322 0.204 RESID 102 (L): CA 55.174 55.174 54.704 0.470 RESID 102 (L): CB 42.966 42.966 41.907 1.059 RESID 102 (L): H 7.512 7.512 7.630 -0.118 RESID 103 (G): N 108.863 108.863 108.218 0.645 RESID 103 (G): C 174.353 174.353 174.456 -0.103 RESID 103 (G): CA 45.565 45.565 45.090 0.475 RESID 103 (G): H 7.851 7.851 7.726 0.125 RESID 104 (V): N 120.506 120.506 113.644 6.862 RESID 104 (V): HA 3.852 3.852 4.491 -0.639 RESID 104 (V): CA 61.751 61.751 60.261 1.490 RESID 104 (V): CB 32.824 32.824 33.245 -0.421 RESID 104 (V): H 7.726 7.726 7.252 0.474 RESID 105 (Q): N 124.776 124.776 120.222 4.554 RESID 105 (Q): HA 4.107 4.107 4.697 -0.590 RESID 105 (Q): CA 55.170 55.170 54.625 0.545 RESID 105 (Q): CB 28.783 28.783 28.784 -0.001 RESID 105 (Q): H 8.245 8.245 8.648 -0.403 RESID 106 (V): HA 3.461 3.461 3.772 -0.311 RESID 106 (V): C 179.182 179.182 176.785 2.397 RESID 106 (V): CA 64.553 64.553 64.312 0.241 RESID 106 (V): CB 30.309 30.309 32.032 -1.723 RESID 106 (V): H 8.504 8.504 8.488 0.016 RESID 107 (R): HA 4.240 4.240 4.039 0.201 RESID 108 (E): HA 3.619 3.619 4.349 -0.730 RESID 108 (E): CA 59.746 59.746 56.733 3.013 RESID 108 (E): CB 29.234 29.234 31.313 -2.079 RESID 108 (E): H 8.690 8.690 7.624 1.066 RESID 110 (L): HA 4.042 4.042 3.964 0.078 RESID 110 (L): CA 56.360 56.360 57.176 -0.816 RESID 110 (L): CB 42.120 42.120 41.627 0.493 RESID 111 (L): N 116.974 116.974 116.089 0.885 RESID 111 (L): HA 4.083 4.083 3.997 0.086 RESID 111 (L): C 177.598 177.598 178.398 -0.800 RESID 111 (L): CA 55.628 55.628 56.767 -1.139 RESID 111 (L): CB 40.977 40.977 40.586 0.391 RESID 111 (L): H 7.791 7.791 7.828 -0.037 RESID 112 (R): N 119.231 119.231 115.152 4.079 RESID 112 (R): HA 4.152 4.152 4.118 0.034 RESID 112 (R): C 176.246 176.246 177.246 -1.000 RESID 112 (R): CA 56.180 56.180 57.713 -1.533 RESID 112 (R): CB 30.340 30.340 30.182 0.158 RESID 112 (R): H 7.528 7.528 8.156 -0.628 RESID 113 (A): N 123.896 123.896 121.243 2.653 RESID 113 (A): HA 4.139 4.139 4.441 -0.302 RESID 113 (A): C 177.783 177.783 177.352 0.431 RESID 113 (A): CA 52.649 52.649 52.230 0.418 RESID 113 (A): CB 18.618 18.618 19.514 -0.896 RESID 113 (A): H 7.954 7.954 7.350 0.604 RESID 114 (Q): N 118.555 118.555 119.173 -0.618 RESID 114 (Q): HA 4.159 4.159 4.226 -0.067 RESID 114 (Q): C 175.815 175.815 175.639 0.176 RESID 114 (Q): CA 55.551 55.551 55.264 0.287 RESID 114 (Q): CB 29.023 29.023 27.386 1.637 RESID 114 (Q): H 8.121 8.121 7.489 0.632 RESID 115 (E): N 121.589 121.589 123.331 -1.742 RESID 115 (E): HA 4.130 4.130 4.260 -0.130 RESID 115 (E): C 175.637 175.637 176.153 -0.516 RESID 115 (E): CA 55.779 55.779 56.060 -0.281 RESID 115 (E): CB 30.038 30.038 30.345 -0.307 RESID 115 (E): H 8.164 8.164 8.010 0.154 RESID 116 (A): N 126.435 126.435 124.572 1.863 RESID 116 (A): HA 4.459 4.459 4.595 -0.136 RESID 116 (A): CA 50.094 50.094 50.457 -0.363 RESID 116 (A): CB 17.622 17.622 19.232 -1.610 RESID 116 (A): H 8.266 8.266 8.319 -0.053 RESID 117 (P): HA 4.304 4.304 4.561 -0.257 RESID 117 (P): C 177.580 177.580 177.117 0.463 RESID 117 (P): CA 62.789 62.789 62.377 0.412 RESID 117 (P): CB 31.812 31.812 32.637 -0.825 RESID 118 (G): N 109.304 109.304 105.348 3.956 RESID 118 (G): C 173.872 173.872 174.167 -0.295 RESID 118 (G): CA 45.014 45.014 45.310 -0.296 RESID 118 (G): H 8.425 8.425 8.443 -0.018 RESID 119 (Q): N 120.070 120.070 116.372 3.698 RESID 119 (Q): HA 4.214 4.214 4.080 0.134 RESID 119 (Q): C 174.692 174.692 175.379 -0.687 RESID 119 (Q): CA 55.442 55.442 57.247 -1.805 RESID 119 (Q): CB 29.308 29.308 26.505 2.804 RESID 119 (Q): H 8.081 8.081 8.438 -0.357 N HA C CA CB H RESID 6 (D): -0.258 -0.027 ----- 0.216 -1.608 -0.084 RESID 7 (P): ----- 0.025 0.692 -0.822 -0.374 ----- RESID 8 (F): 0.809 -0.101 ----- -0.819 -3.016 0.418 RESID 9 (T): -7.667 -0.215 2.079 -0.526 -0.424 -0.332 RESID 10 (M): -0.619 0.112 -0.596 -3.617 ----- -0.847 RESID 11 (L): ----- -0.042 ----- -0.551 2.843 ----- RESID 12 (P): ----- 0.022 ----- -0.514 -0.764 ----- RESID 13 (R): -1.236 -0.234 -1.099 0.446 -1.373 0.473 RESID 14 (L): 1.601 0.474 0.198 -1.466 0.570 0.035 RESID 15 (C): -0.250 0.012 -0.787 -1.199 2.394 0.198 RESID 16 (C): -0.074 -0.756 -1.629 1.198 -0.374 0.314 RESID 17 (L): 2.999 -0.328 0.448 2.065 -0.770 0.307 RESID 18 (E): 1.408 0.139 -0.656 -0.574 -0.048 -0.417 RESID 19 (K): -4.456 -0.832 0.357 2.116 -0.308 -0.247 RESID 20 (G): -2.299 ----- ----- -0.375 ----- -1.730 RESID 21 (P): ----- -0.210 1.178 -0.432 -0.078 ----- RESID 22 (N): -0.447 0.180 -0.539 -0.007 0.889 0.880 RESID 23 (G): -1.822 ----- 1.318 -1.528 ----- -0.182 RESID 24 (Y): -2.697 -0.640 1.500 3.734 -1.036 1.003 RESID 25 (G): -2.468 ----- 0.141 0.183 ----- 0.248 RESID 26 (F): -6.467 -0.043 -1.385 0.063 -0.304 -0.722 RESID 27 (H): -1.379 -0.015 1.186 -0.715 -0.480 -1.196 RESID 28 (L): -0.464 0.311 0.917 0.104 0.223 0.801 RESID 29 (H): -4.364 -0.386 -0.265 2.073 -0.516 0.076 RESID 30 (G): 1.112 ----- -0.671 -0.469 ----- -0.208 RESID 31 (E): -5.317 0.006 -0.562 -2.134 1.800 0.305 RESID 32 (K): -2.519 -0.151 0.365 -0.400 -0.639 -0.337 RESID 33 (G): -0.276 ----- -0.843 0.258 ----- 0.205 RESID 34 (K): -2.014 -0.046 0.371 -0.726 1.002 0.143 RESID 35 (L): 5.908 -0.254 1.118 0.528 0.187 0.221 RESID 36 (G): 4.482 ----- -0.356 0.690 ----- 0.916 RESID 37 (Q): -4.175 -0.185 -0.672 0.174 0.763 0.741 RESID 38 (Y): -0.325 0.039 0.681 -0.876 -0.384 -0.483 RESID 39 (I): -1.941 -0.189 -1.155 -1.697 -1.162 0.371 RESID 40 (R): 1.253 -0.385 -0.780 -0.228 -0.712 -0.274 RESID 41 (L): -2.484 -0.333 -0.698 -0.215 -1.082 -0.774 RESID 42 (V): 3.134 -0.445 0.034 0.646 -0.670 0.158 RESID 43 (E): -0.429 -0.286 ----- 0.484 -1.025 -0.130 RESID 44 (P): ----- -0.099 0.921 -0.033 0.444 ----- RESID 45 (G): -2.208 ----- -0.584 0.651 ----- -0.435 RESID 46 (S): -2.730 -0.340 ----- 1.076 -0.453 -0.489 RESID 47 (P): ----- -0.105 2.012 0.915 0.603 ----- RESID 48 (A): -5.349 -0.155 -2.190 -0.003 1.807 0.149 RESID 49 (E): 2.753 -0.177 2.483 0.447 0.088 -0.250 RESID 50 (K): 4.661 -0.243 0.439 1.298 -0.482 0.549 RESID 51 (A): -1.231 -0.126 0.712 -0.079 -0.269 0.221 RESID 52 (G): -1.917 ----- 0.643 0.238 ----- 0.100 RESID 53 (L): -1.023 -0.485 -0.906 -0.276 0.465 -0.245 RESID 54 (L): -2.178 -0.232 1.465 0.139 -1.378 -0.379 RESID 55 (A): -2.999 -0.753 1.387 -0.280 -0.645 -0.109 RESID 56 (G): -1.555 ----- -0.070 -0.434 ----- 0.779 RESID 57 (D): -1.357 -0.076 -0.390 -0.381 -0.078 -0.133 RESID 58 (R): -1.025 -0.554 0.693 -0.671 0.876 0.162 RESID 59 (L): -2.799 -0.334 -1.033 0.207 0.485 -0.858 RESID 60 (V): -2.540 -0.104 ----- -0.485 0.295 -0.263 RESID 61 (E): -4.894 0.160 1.391 -0.857 0.645 -0.343 RESID 62 (V): -5.695 -0.550 -0.557 -0.105 0.082 -0.295 RESID 63 (N): 1.875 -0.079 -0.344 -2.921 -1.880 0.289 RESID 64 (G): -1.473 ----- 0.177 -0.284 ----- 0.888 RESID 65 (E): -1.084 -0.102 -0.073 -0.608 -2.237 -0.154 RESID 66 (N): -1.481 -0.027 -0.267 1.761 1.041 -0.081 RESID 67 (V): -3.686 0.330 0.427 -3.446 -0.003 -0.234 RESID 68 (E): 2.219 -0.234 0.433 1.904 2.319 0.739 RESID 69 (K): -2.903 -0.147 -0.008 -0.335 -1.325 1.140 RESID 70 (E): 1.054 -0.250 1.136 1.533 0.037 -0.786 RESID 71 (T): 3.915 -0.452 -0.266 0.171 -0.155 0.651 RESID 72 (H): -1.974 -0.506 -1.547 -0.512 -1.694 0.191 RESID 73 (Q): -2.240 -0.342 0.415 -0.430 -0.542 0.036 RESID 74 (Q): 0.293 -0.206 0.563 -0.243 -0.217 -0.088 RESID 75 (V): 0.082 -0.303 0.015 0.609 -0.139 -0.133 RESID 76 (V): -0.980 -0.168 0.878 -0.227 -0.483 0.149 RESID 77 (S): -0.333 -0.119 0.005 0.070 -0.679 -0.189 RESID 78 (R): -0.002 -0.119 0.593 -0.281 0.174 -0.296 RESID 79 (I): -0.168 -0.391 -0.226 -0.261 -0.439 -0.382 RESID 80 (R): 0.659 -0.191 0.376 0.660 0.071 0.816 RESID 81 (A): -0.867 -0.220 0.245 0.019 -0.231 0.119 RESID 82 (A): 0.277 0.066 0.238 -0.641 -1.004 -0.018 RESID 83 (L): -3.243 -0.081 -1.320 -1.180 -1.163 -0.385 RESID 84 (N): -0.286 -0.100 -0.413 -0.349 1.024 -0.056 RESID 85 (A): 4.359 -0.096 1.022 0.843 -0.876 0.413 RESID 86 (V): -3.096 0.212 -2.586 -0.165 -1.027 -0.116 RESID 87 (R): -2.620 0.425 0.189 -1.320 1.303 -0.389 RESID 88 (L): -1.234 0.002 -1.376 -1.030 0.238 -0.076 RESID 89 (L): -2.117 0.185 0.884 -0.128 -0.157 -0.309 RESID 90 (V): -3.272 -0.048 0.750 -0.827 0.997 0.903 RESID 91 (V): -7.694 0.213 0.044 -0.353 -0.487 -0.208 RESID 92 (D): -3.082 0.126 ----- -1.599 -0.707 -1.160 RESID 93 (P): ----- 0.157 ----- 0.633 0.356 ----- RESID 94 (E): 2.614 0.050 0.788 -0.924 0.418 -0.628 RESID 95 (T): 4.966 -0.580 -0.348 -0.258 -1.186 0.818 RESID 96 (D): -1.175 -0.057 0.198 -1.507 -0.027 -0.182 RESID 97 (E): -2.102 -0.100 0.004 -0.102 -0.403 -0.073 RESID 98 (Q): 0.525 -0.142 0.269 -0.031 -0.651 0.148 RESID 99 (L): -1.359 0.009 ----- 0.501 -2.023 0.039 RESID 100 (Q): 0.189 -0.085 ----- -0.029 -0.290 -0.377 RESID 101 (K): 0.070 -0.193 ----- 0.344 -0.251 0.141 RESID 102 (L): -0.410 -0.142 0.204 0.470 1.059 -0.118 RESID 103 (G): 0.645 ----- -0.103 0.475 ----- 0.125 RESID 104 (V): 6.862 -0.639 ----- 1.490 -0.421 0.474 RESID 105 (Q): 4.554 -0.590 ----- 0.545 -0.001 -0.403 RESID 106 (V): ----- -0.311 2.397 0.241 -1.723 0.016 RESID 107 (R): ----- 0.201 ----- ----- ----- ----- RESID 108 (E): ----- -0.730 ----- 3.013 -2.079 1.066 RESID 110 (L): ----- 0.078 ----- -0.816 0.493 ----- RESID 111 (L): 0.885 0.086 -0.800 -1.139 0.391 -0.037 RESID 112 (R): 4.079 0.034 -1.000 -1.533 0.158 -0.628 RESID 113 (A): 2.653 -0.302 0.431 0.418 -0.896 0.604 RESID 114 (Q): -0.618 -0.067 0.176 0.287 1.637 0.632 RESID 115 (E): -1.742 -0.130 -0.516 -0.281 -0.307 0.154 RESID 116 (A): 1.863 -0.136 ----- -0.363 -1.610 -0.053 RESID 117 (P): ----- -0.257 0.463 0.412 -0.825 ----- RESID 118 (G): 3.956 ----- -0.295 -0.296 ----- -0.018 RESID 119 (Q): 3.698 0.134 -0.687 -1.805 2.804 -0.357 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 102 Average Difference: 0.644 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 126 Average Difference: 0.108 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 95 Average Difference: -0.084 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 113 Average Difference: 0.122 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 100 Average Difference: 0.194 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 104 Average Difference: -0.007 +/- 0.508 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 121.675 -1.984 RESID 5 (I): HA 4.058 4.058 4.187 -0.129 RESID 5 (I): C 175.649 175.649 175.691 -0.042 RESID 5 (I): CA 60.596 60.596 61.367 -0.771 RESID 5 (I): CB 38.674 38.674 39.158 -0.484 RESID 5 (I): H 8.370 8.370 8.144 0.226 RESID 6 (D): N 126.564 126.564 127.945 -1.381 RESID 6 (D): HA 4.690 4.690 4.799 -0.109 RESID 6 (D): CA 52.261 52.261 52.433 -0.172 RESID 6 (D): CB 40.555 40.555 42.314 -1.759 RESID 6 (D): H 8.373 8.373 8.448 -0.075 RESID 7 (P): HA 4.160 4.160 4.178 -0.018 RESID 7 (P): C 176.417 176.417 175.681 0.736 RESID 7 (P): CA 63.051 63.051 63.876 -0.825 RESID 7 (P): CB 31.680 31.680 32.308 -0.628 RESID 8 (F): N 117.858 117.858 114.984 2.874 RESID 8 (F): HA 4.544 4.544 4.610 -0.066 RESID 8 (F): CA 57.253 57.253 57.933 -0.680 RESID 8 (F): CB 38.444 38.444 41.983 -3.539 RESID 8 (F): H 7.974 7.974 7.554 0.420 RESID 9 (T): N 112.459 112.459 118.982 -6.523 RESID 9 (T): HA 4.338 4.338 4.412 -0.074 RESID 9 (T): C 175.888 175.888 173.360 2.528 RESID 9 (T): CA 60.827 60.827 62.289 -1.462 RESID 9 (T): CB 69.387 69.387 69.736 -0.348 RESID 9 (T): H 7.927 7.927 8.437 -0.510 RESID 10 (M): N 121.338 121.338 123.472 -2.134 RESID 10 (M): HA 4.310 4.310 4.261 0.049 RESID 10 (M): C 174.386 174.386 174.355 0.031 RESID 10 (M): CA 52.415 52.415 55.427 -3.012 RESID 10 (M): H 7.648 7.648 8.592 -0.944 RESID 11 (L): HA 4.690 4.690 4.665 0.025 RESID 11 (L): CA 52.606 52.606 53.427 -0.821 RESID 11 (L): CB 44.079 44.079 40.957 3.122 RESID 12 (P): HA 4.617 4.617 4.497 0.120 RESID 12 (P): CA 62.265 62.265 62.415 -0.150 RESID 12 (P): CB 31.826 31.826 32.757 -0.931 RESID 13 (R): N 118.005 118.005 119.434 -1.429 RESID 13 (R): HA 4.384 4.384 4.635 -0.251 RESID 13 (R): C 173.498 173.498 174.575 -1.077 RESID 13 (R): CA 54.675 54.675 54.656 0.019 RESID 13 (R): CB 32.565 32.565 33.422 -0.858 RESID 13 (R): H 8.484 8.484 7.992 0.492 RESID 14 (L): N 124.897 124.897 127.038 -2.141 RESID 14 (L): HA 4.868 4.868 4.394 0.474 RESID 14 (L): C 176.144 176.144 176.026 0.118 RESID 14 (L): CA 53.047 53.047 54.691 -1.645 RESID 14 (L): CB 42.957 42.957 42.232 0.725 RESID 14 (L): H 8.520 8.520 8.531 -0.011 RESID 15 (C): N 127.167 127.167 127.726 -0.559 RESID 15 (C): HA 4.591 4.591 4.585 0.006 RESID 15 (C): C 173.408 173.408 174.080 -0.672 RESID 15 (C): CA 57.454 57.454 58.389 -0.935 RESID 15 (C): CB 29.325 29.325 28.143 1.181 RESID 15 (C): H 9.247 9.247 9.065 0.182 RESID 16 (C): N 125.133 125.133 126.208 -1.075 RESID 16 (C): HA 4.736 4.736 5.518 -0.782 RESID 16 (C): C 172.784 172.784 174.480 -1.696 RESID 16 (C): CA 58.040 58.040 56.162 1.878 RESID 16 (C): CB 27.242 27.242 27.162 0.080 RESID 16 (C): H 9.049 9.049 8.869 0.180 RESID 17 (L): N 124.624 124.624 122.984 1.640 RESID 17 (L): HA 4.652 4.652 4.969 -0.317 RESID 17 (L): C 175.672 175.672 175.573 0.099 RESID 17 (L): CA 55.224 55.224 53.384 1.840 RESID 17 (L): CB 44.042 44.042 44.255 -0.214 RESID 17 (L): H 8.750 8.750 8.245 0.505 RESID 18 (E): N 121.610 121.610 120.077 1.533 RESID 18 (E): HA 4.760 4.760 4.710 0.050 RESID 18 (E): C 175.548 175.548 175.957 -0.409 RESID 18 (E): CA 54.861 54.861 55.252 -0.391 RESID 18 (E): CB 31.312 31.312 31.752 -0.440 RESID 18 (E): H 8.304 8.304 8.433 -0.129 RESID 19 (K): N 123.922 123.922 127.403 -3.481 RESID 19 (K): HA 3.110 3.110 3.547 -0.437 RESID 19 (K): C 176.635 176.635 176.508 0.127 RESID 19 (K): CA 58.488 58.488 56.305 2.183 RESID 19 (K): CB 32.325 32.325 32.129 0.196 RESID 19 (K): H 8.131 8.131 8.555 -0.424 RESID 20 (G): N 112.282 112.282 114.728 -2.446 RESID 20 (G): CA 44.045 44.045 44.288 -0.243 RESID 20 (G): H 6.955 6.955 8.746 -1.791 RESID 21 (P): HA 4.177 4.177 4.383 -0.206 RESID 21 (P): C 177.081 177.081 176.084 0.997 RESID 21 (P): CA 64.322 64.322 64.634 -0.312 RESID 21 (P): CB 31.581 31.581 31.637 -0.056 RESID 22 (N): N 114.637 114.637 116.242 -1.605 RESID 22 (N): HA 4.919 4.919 4.724 0.195 RESID 22 (N): C 175.102 175.102 175.608 -0.506 RESID 22 (N): CA 51.618 51.618 51.747 -0.129 RESID 22 (N): CB 38.930 38.930 37.595 1.335 RESID 22 (N): H 8.462 8.462 7.689 0.773 RESID 23 (G): N 107.193 107.193 108.684 -1.491 RESID 23 (G): C 174.932 174.932 174.032 0.900 RESID 23 (G): CA 44.426 44.426 45.787 -1.361 RESID 23 (G): H 7.499 7.499 7.577 -0.078 RESID 24 (Y): N 119.910 119.910 123.450 -3.540 RESID 24 (Y): HA 4.309 4.309 4.979 -0.670 RESID 24 (Y): C 177.188 177.188 176.535 0.653 RESID 24 (Y): CA 60.745 60.745 57.897 2.848 RESID 24 (Y): CB 40.447 40.447 40.350 0.097 RESID 24 (Y): H 8.894 8.894 8.430 0.464 RESID 25 (G): N 104.016 104.016 105.364 -1.348 RESID 25 (G): C 173.020 173.020 173.259 -0.239 RESID 25 (G): CA 45.521 45.521 45.417 0.103 RESID 25 (G): H 8.394 8.394 8.485 -0.091 RESID 26 (F): N 110.891 110.891 116.571 -5.680 RESID 26 (F): HA 5.639 5.639 5.676 -0.037 RESID 26 (F): C 172.250 172.250 173.979 -1.729 RESID 26 (F): CA 54.106 54.106 54.527 -0.421 RESID 26 (F): CB 41.690 41.690 41.732 -0.042 RESID 26 (F): H 6.711 6.711 7.613 -0.902 RESID 27 (H): N 118.261 118.261 121.316 -3.055 RESID 27 (H): HA 4.784 4.784 4.796 -0.012 RESID 27 (H): C 174.659 174.659 173.581 1.078 RESID 27 (H): CA 54.557 54.557 55.002 -0.445 RESID 27 (H): CB 32.844 32.844 32.247 0.597 RESID 27 (H): H 7.964 7.964 9.494 -1.530 RESID 28 (L): N 125.694 125.694 127.048 -1.354 RESID 28 (L): HA 5.485 5.485 5.204 0.281 RESID 28 (L): C 176.849 176.849 175.558 1.291 RESID 28 (L): CA 53.663 53.663 53.544 0.119 RESID 28 (L): CB 45.031 45.031 44.934 0.097 RESID 28 (L): H 9.554 9.554 8.876 0.678 RESID 29 (H): N 119.263 119.263 122.886 -3.623 RESID 29 (H): HA 4.761 4.761 5.089 -0.328 RESID 29 (H): C 173.447 173.447 174.185 -0.738 RESID 29 (H): CA 55.791 55.791 53.438 2.353 RESID 29 (H): CB 32.836 32.836 32.776 0.060 RESID 29 (H): H 9.625 9.625 9.459 0.166 RESID 30 (G): N 110.254 110.254 111.354 -1.100 RESID 30 (G): C 172.917 172.917 173.882 -0.965 RESID 30 (G): CA 43.983 43.983 44.286 -0.303 RESID 30 (G): H 8.403 8.403 8.678 -0.275 RESID 31 (E): N 119.753 119.753 124.458 -4.705 RESID 31 (E): HA 4.283 4.283 4.241 0.042 RESID 31 (E): C 175.939 175.939 176.566 -0.627 RESID 31 (E): CA 54.431 54.431 56.604 -2.173 RESID 31 (E): CB 32.343 32.343 30.534 1.809 RESID 31 (E): H 9.060 9.060 7.868 1.192 RESID 32 (K): N 124.046 124.046 124.983 -0.937 RESID 32 (K): HA 3.914 3.914 4.087 -0.173 RESID 32 (K): C 177.776 177.776 177.783 -0.007 RESID 32 (K): CA 57.714 57.714 57.641 0.073 RESID 32 (K): CB 31.831 31.831 32.291 -0.460 RESID 32 (K): H 8.424 8.424 8.500 -0.076 RESID 33 (G): N 113.177 113.177 114.399 -1.222 RESID 33 (G): C 173.408 173.408 174.132 -0.724 RESID 33 (G): CA 45.033 45.033 45.124 -0.091 RESID 33 (G): H 8.856 8.856 8.790 0.066 RESID 34 (K): N 118.719 118.719 120.954 -2.235 RESID 34 (K): HA 4.640 4.640 4.376 0.264 RESID 34 (K): C 176.528 176.528 176.822 -0.294 RESID 34 (K): CA 54.557 54.557 56.060 -1.503 RESID 34 (K): CB 34.863 34.863 33.077 1.786 RESID 34 (K): H 7.790 7.790 7.531 0.259 RESID 35 (L): N 124.084 124.084 116.954 7.130 RESID 35 (L): HA 4.485 4.485 4.712 -0.227 RESID 35 (L): C 177.646 177.646 176.756 0.890 RESID 35 (L): CA 54.662 54.662 54.117 0.544 RESID 35 (L): CB 42.676 42.676 41.363 1.313 RESID 35 (L): H 8.759 8.759 8.379 0.380 RESID 36 (G): N 110.962 110.962 106.869 4.093 RESID 36 (G): C 173.070 173.070 172.479 0.591 RESID 36 (G): CA 44.526 44.526 43.716 0.810 RESID 36 (G): H 8.533 8.533 7.693 0.840 RESID 37 (Q): N 117.136 117.136 122.997 -5.861 RESID 37 (Q): HA 4.489 4.489 4.851 -0.362 RESID 37 (Q): C 173.925 173.925 174.892 -0.967 RESID 37 (Q): CA 53.806 53.806 54.483 -0.677 RESID 37 (Q): CB 31.843 31.843 30.998 0.845 RESID 37 (Q): H 8.885 8.885 8.313 0.572 RESID 38 (Y): N 119.053 119.053 120.388 -1.335 RESID 38 (Y): HA 5.195 5.195 5.236 -0.041 RESID 38 (Y): C 176.110 176.110 175.281 0.829 RESID 38 (Y): CA 55.230 55.230 55.958 -0.728 RESID 38 (Y): CB 41.982 41.982 42.468 -0.486 RESID 38 (Y): H 8.719 8.719 9.148 -0.429 RESID 39 (I): N 120.624 120.624 122.504 -1.880 RESID 39 (I): HA 4.250 4.250 4.300 -0.050 RESID 39 (I): C 175.797 175.797 176.719 -0.922 RESID 39 (I): CA 60.231 60.231 61.931 -1.700 RESID 39 (I): CB 35.394 35.394 36.431 -1.037 RESID 39 (I): H 9.208 9.208 8.720 0.488 RESID 40 (R): N 130.372 130.372 129.015 1.357 RESID 40 (R): HA 4.087 4.087 4.538 -0.451 RESID 40 (R): C 174.846 174.846 175.525 -0.679 RESID 40 (R): CA 56.610 56.610 56.685 -0.075 RESID 40 (R): CB 31.315 31.315 32.510 -1.195 RESID 40 (R): H 9.240 9.240 9.479 -0.239 RESID 41 (L): N 116.642 116.642 119.795 -3.153 RESID 41 (L): HA 4.358 4.358 4.744 -0.386 RESID 41 (L): C 173.658 173.658 173.955 -0.297 RESID 41 (L): CA 54.685 54.685 54.276 0.409 RESID 41 (L): CB 45.215 45.215 46.550 -1.335 RESID 41 (L): H 7.130 7.130 7.968 -0.838 RESID 42 (V): N 125.934 125.934 119.365 6.569 RESID 42 (V): HA 4.355 4.355 5.037 -0.682 RESID 42 (V): C 175.548 175.548 175.445 0.103 RESID 42 (V): CA 61.253 61.253 59.880 1.373 RESID 42 (V): CB 33.223 33.223 35.441 -2.218 RESID 42 (V): H 8.731 8.731 8.400 0.331 RESID 43 (E): N 128.285 128.285 126.748 1.537 RESID 43 (E): HA 4.321 4.321 4.585 -0.264 RESID 43 (E): CA 54.660 54.660 53.676 0.984 RESID 43 (E): CB 28.729 28.729 29.112 -0.383 RESID 43 (E): H 9.102 9.102 8.864 0.238 RESID 44 (P): HA 4.440 4.440 4.158 0.282 RESID 44 (P): C 178.222 178.222 176.975 1.247 RESID 44 (P): CA 63.298 63.298 63.747 -0.449 RESID 44 (P): CB 31.388 31.388 30.702 0.686 RESID 45 (G): N 113.166 113.166 113.110 0.056 RESID 45 (G): C 173.515 173.515 174.166 -0.651 RESID 45 (G): CA 45.525 45.525 44.859 0.666 RESID 45 (G): H 9.416 9.416 9.604 -0.188 RESID 46 (S): N 114.219 114.219 117.028 -2.809 RESID 46 (S): HA 4.670 4.670 5.025 -0.355 RESID 46 (S): CA 57.103 57.103 55.520 1.583 RESID 46 (S): CB 64.458 64.458 63.622 0.836 RESID 46 (S): H 7.422 7.422 8.851 -1.429 RESID 47 (P): HA 4.287 4.287 4.285 0.002 RESID 47 (P): C 179.487 179.487 177.509 1.978 RESID 47 (P): CA 65.337 65.337 64.931 0.406 RESID 47 (P): CB 32.339 32.339 31.632 0.707 RESID 48 (A): N 116.941 116.941 122.658 -5.717 RESID 48 (A): HA 3.808 3.808 3.930 -0.122 RESID 48 (A): C 177.063 177.063 179.475 -2.412 RESID 48 (A): CA 55.110 55.110 55.640 -0.530 RESID 48 (A): CB 20.174 20.174 18.189 1.985 RESID 48 (A): H 7.855 7.855 7.750 0.105 RESID 49 (E): N 120.064 120.064 118.103 1.961 RESID 49 (E): HA 3.854 3.854 4.283 -0.429 RESID 49 (E): C 181.038 181.038 178.864 2.174 RESID 49 (E): CA 59.181 59.181 59.437 -0.256 RESID 49 (E): CB 29.670 29.670 29.268 0.402 RESID 49 (E): H 7.732 7.732 8.153 -0.421 RESID 50 (K): N 120.570 120.570 118.902 1.668 RESID 50 (K): HA 3.924 3.924 4.075 -0.151 RESID 50 (K): C 177.580 177.580 178.557 -0.977 RESID 50 (K): CA 58.780 58.780 58.658 0.122 RESID 50 (K): CB 31.804 31.804 32.269 -0.465 RESID 50 (K): H 8.156 8.156 7.548 0.608 RESID 51 (A): N 117.482 117.482 118.285 -0.803 RESID 51 (A): HA 4.308 4.308 4.243 0.065 RESID 51 (A): C 177.509 177.509 176.711 0.798 RESID 51 (A): CA 52.118 52.118 52.255 -0.137 RESID 51 (A): CB 20.195 20.195 19.617 0.578 RESID 51 (A): H 7.730 7.730 7.882 -0.152 RESID 52 (G): N 103.549 103.549 104.945 -1.396 RESID 52 (G): C 174.888 174.888 173.978 0.910 RESID 52 (G): CA 45.023 45.023 44.647 0.376 RESID 52 (G): H 7.513 7.513 7.500 0.013 RESID 53 (L): N 120.806 120.806 122.528 -1.722 RESID 53 (L): HA 3.856 3.856 4.627 -0.771 RESID 53 (L): C 174.692 174.692 175.241 -0.549 RESID 53 (L): CA 55.190 55.190 54.708 0.482 RESID 53 (L): CB 42.994 42.994 43.930 -0.936 RESID 53 (L): H 7.420 7.420 7.941 -0.521 RESID 54 (L): N 122.726 122.726 124.826 -2.100 RESID 54 (L): HA 4.505 4.505 4.838 -0.333 RESID 54 (L): C 176.350 176.350 174.955 1.395 RESID 54 (L): CA 52.981 52.981 53.700 -0.720 RESID 54 (L): CB 45.564 45.564 46.785 -1.221 RESID 54 (L): H 8.546 8.546 8.281 0.265 RESID 55 (A): N 122.735 122.735 127.814 -5.079 RESID 55 (A): HA 3.731 3.731 4.200 -0.469 RESID 55 (A): C 179.077 179.077 177.605 1.472 RESID 55 (A): CA 53.000 53.000 53.627 -0.627 RESID 55 (A): CB 17.068 17.068 17.652 -0.584 RESID 55 (A): H 8.551 8.551 8.735 -0.184 RESID 56 (G): N 112.553 112.553 113.399 -0.846 RESID 56 (G): C 174.638 174.638 174.505 0.133 RESID 56 (G): CA 44.481 44.481 45.087 -0.606 RESID 56 (G): H 9.450 9.450 8.449 1.001 RESID 57 (D): N 121.912 121.912 123.527 -1.615 RESID 57 (D): HA 4.547 4.547 4.714 -0.167 RESID 57 (D): C 174.539 174.539 174.671 -0.132 RESID 57 (D): CA 55.157 55.157 55.372 -0.215 RESID 57 (D): CB 41.484 41.484 41.621 -0.137 RESID 57 (D): H 7.948 7.948 8.144 -0.196 RESID 58 (R): N 122.512 122.512 123.708 -1.196 RESID 58 (R): HA 3.981 3.981 4.685 -0.704 RESID 58 (R): C 175.512 175.512 175.389 0.123 RESID 58 (R): CA 55.169 55.169 55.637 -0.468 RESID 58 (R): CB 32.435 32.435 32.203 0.232 RESID 58 (R): H 8.570 8.570 8.627 -0.057 RESID 59 (L): N 126.506 126.506 127.091 -0.585 RESID 59 (L): HA 4.059 4.059 4.314 -0.255 RESID 59 (L): C 174.420 174.420 175.412 -0.992 RESID 59 (L): CA 55.179 55.179 55.814 -0.635 RESID 59 (L): CB 42.475 42.475 42.532 -0.057 RESID 59 (L): H 7.917 7.917 8.689 -0.772 RESID 60 (V): N 124.914 124.914 124.312 0.602 RESID 60 (V): HA 3.910 3.910 4.079 -0.169 RESID 60 (V): CA 63.788 63.788 64.353 -0.565 RESID 60 (V): CB 32.805 32.805 33.353 -0.548 RESID 60 (V): H 8.781 8.781 9.158 -0.377 RESID 61 (E): N 112.868 112.868 118.778 -5.910 RESID 61 (E): HA 5.212 5.212 5.108 0.104 RESID 61 (E): C 175.717 175.717 174.158 1.559 RESID 61 (E): CA 54.186 54.186 55.059 -0.873 RESID 61 (E): CB 34.458 34.458 34.036 0.422 RESID 61 (E): H 7.332 7.332 7.833 -0.501 RESID 62 (V): N 118.357 118.357 123.989 -5.632 RESID 62 (V): HA 4.322 4.322 4.737 -0.415 RESID 62 (V): C 175.495 175.495 175.921 -0.426 RESID 62 (V): CA 60.750 60.750 60.287 0.463 RESID 62 (V): CB 33.376 33.376 33.118 0.258 RESID 62 (V): H 8.342 8.342 8.967 -0.625 RESID 63 (N): N 129.063 129.063 128.124 0.939 RESID 63 (N): HA 4.179 4.179 4.318 -0.139 RESID 63 (N): C 175.051 175.051 175.562 -0.511 RESID 63 (N): CA 53.644 53.644 54.067 -0.423 RESID 63 (N): CB 36.328 36.328 37.673 -1.345 RESID 63 (N): H 9.830 9.830 9.419 0.411 RESID 64 (G): N 103.346 103.346 104.122 -0.776 RESID 64 (G): C 173.276 173.276 173.301 -0.025 RESID 64 (G): CA 45.043 45.043 45.120 -0.076 RESID 64 (G): H 9.222 9.222 8.898 0.324 RESID 65 (E): N 119.230 119.230 120.399 -1.169 RESID 65 (E): HA 4.489 4.489 4.516 -0.027 RESID 65 (E): C 174.745 174.745 174.936 -0.191 RESID 65 (E): CA 53.691 53.691 53.544 0.147 RESID 65 (E): CB 30.802 30.802 32.013 -1.211 RESID 65 (E): H 7.553 7.553 7.518 0.035 RESID 66 (N): N 123.478 123.478 125.290 -1.812 RESID 66 (N): HA 4.688 4.688 4.665 0.023 RESID 66 (N): C 176.144 176.144 175.325 0.819 RESID 66 (N): CA 55.224 55.224 54.363 0.861 RESID 66 (N): CB 39.589 39.589 39.107 0.482 RESID 66 (N): H 8.865 8.865 8.945 -0.080 RESID 67 (V): N 117.695 117.695 119.592 -1.897 RESID 67 (V): HA 4.503 4.503 4.723 -0.220 RESID 67 (V): C 177.475 177.475 176.686 0.789 RESID 67 (V): CA 59.756 59.756 60.880 -1.124 RESID 67 (V): CB 31.321 31.321 31.633 -0.312 RESID 67 (V): H 8.210 8.210 8.952 -0.742 RESID 68 (E): N 122.899 122.899 122.450 0.449 RESID 68 (E): HA 3.921 3.921 4.150 -0.229 RESID 68 (E): C 177.348 177.348 177.203 0.145 RESID 68 (E): CA 59.762 59.762 59.641 0.121 RESID 68 (E): CB 31.210 31.210 29.879 1.331 RESID 68 (E): H 8.427 8.427 8.039 0.388 RESID 69 (K): N 113.848 113.848 114.423 -0.575 RESID 69 (K): HA 4.414 4.414 4.543 -0.129 RESID 69 (K): C 176.510 176.510 175.906 0.604 RESID 69 (K): CA 54.675 54.675 55.503 -0.828 RESID 69 (K): CB 31.762 31.762 32.769 -1.007 RESID 69 (K): H 8.576 8.576 8.176 0.400 RESID 70 (E): N 119.980 119.980 120.338 -0.358 RESID 70 (E): HA 4.361 4.361 4.569 -0.208 RESID 70 (E): C 176.831 176.831 175.292 1.539 RESID 70 (E): CA 56.329 56.329 55.081 1.248 RESID 70 (E): CB 31.293 31.293 30.747 0.546 RESID 70 (E): H 6.994 6.994 7.469 -0.475 RESID 71 (T): N 110.696 110.696 107.639 3.057 RESID 71 (T): HA 4.270 4.270 4.622 -0.352 RESID 71 (T): C 174.812 174.812 175.197 -0.385 RESID 71 (T): CA 60.267 60.267 59.217 1.050 RESID 71 (T): CB 71.497 71.497 71.982 -0.485 RESID 71 (T): H 8.675 8.675 8.020 0.655 RESID 72 (H): N 118.876 118.876 121.062 -2.186 RESID 72 (H): HA 3.584 3.584 4.148 -0.564 RESID 72 (H): C 175.802 175.802 177.343 -1.541 RESID 72 (H): CA 60.717 60.717 61.066 -0.349 RESID 72 (H): CB 28.284 28.284 29.826 -1.542 RESID 72 (H): H 9.171 9.171 8.883 0.288 RESID 73 (Q): N 115.563 115.563 117.767 -2.204 RESID 73 (Q): HA 3.769 3.769 3.972 -0.203 RESID 73 (Q): C 179.060 179.060 178.365 0.695 RESID 73 (Q): CA 58.743 58.743 59.290 -0.547 RESID 73 (Q): CB 27.793 27.793 28.260 -0.467 RESID 73 (Q): H 8.666 8.666 8.686 -0.020 RESID 74 (Q): N 119.687 119.687 119.469 0.218 RESID 74 (Q): HA 3.837 3.837 4.058 -0.221 RESID 74 (Q): C 179.309 179.309 178.698 0.611 RESID 74 (Q): CA 58.723 58.723 58.461 0.262 RESID 74 (Q): CB 28.754 28.754 28.303 0.451 RESID 74 (Q): H 7.614 7.614 7.760 -0.146 RESID 75 (V): N 120.633 120.633 119.585 1.048 RESID 75 (V): HA 3.324 3.324 3.623 -0.299 RESID 75 (V): C 178.031 178.031 177.859 0.172 RESID 75 (V): CA 67.423 67.423 66.256 1.167 RESID 75 (V): CB 31.069 31.069 31.766 -0.697 RESID 75 (V): H 8.289 8.289 8.070 0.219 RESID 76 (V): N 118.966 118.966 120.161 -1.195 RESID 76 (V): HA 3.328 3.328 3.433 -0.105 RESID 76 (V): C 178.739 178.739 177.817 0.922 RESID 76 (V): CA 66.859 66.859 66.994 -0.135 RESID 76 (V): CB 30.847 30.847 31.134 -0.287 RESID 76 (V): H 8.364 8.364 8.001 0.363 RESID 77 (S): N 115.158 115.158 114.279 0.879 RESID 77 (S): HA 3.994 3.994 4.092 -0.098 RESID 77 (S): C 176.849 176.849 176.649 0.200 RESID 77 (S): CA 62.162 62.162 61.749 0.413 RESID 77 (S): CB 62.232 62.232 63.028 -0.796 RESID 77 (S): H 7.871 7.871 8.021 -0.150 RESID 78 (R): N 121.310 121.310 120.553 0.757 RESID 78 (R): HA 3.922 3.922 4.072 -0.150 RESID 78 (R): C 179.309 179.309 178.757 0.552 RESID 78 (R): CA 58.749 58.749 58.852 -0.103 RESID 78 (R): CB 30.279 30.279 30.092 0.187 RESID 78 (R): H 7.469 7.469 7.447 0.022 RESID 79 (I): N 119.383 119.383 119.918 -0.535 RESID 79 (I): HA 3.403 3.403 3.710 -0.307 RESID 79 (I): C 178.364 178.364 178.842 -0.478 RESID 79 (I): CA 64.290 64.290 64.568 -0.278 RESID 79 (I): CB 37.224 37.224 37.670 -0.446 RESID 79 (I): H 7.759 7.759 8.105 -0.346 RESID 80 (R): N 119.497 119.497 119.274 0.223 RESID 80 (R): HA 3.978 3.978 4.181 -0.203 RESID 80 (R): C 177.544 177.544 177.304 0.240 RESID 80 (R): CA 58.730 58.730 57.620 1.110 RESID 80 (R): CB 29.828 29.828 29.380 0.449 RESID 80 (R): H 8.407 8.407 7.942 0.465 RESID 81 (A): N 118.814 118.814 119.315 -0.501 RESID 81 (A): HA 4.061 4.061 4.334 -0.273 RESID 81 (A): C 177.473 177.473 177.374 0.099 RESID 81 (A): CA 52.806 52.806 52.271 0.535 RESID 81 (A): CB 18.604 18.604 18.962 -0.358 RESID 81 (A): H 7.392 7.392 7.389 0.003 RESID 82 (A): N 121.771 121.771 121.167 0.604 RESID 82 (A): HA 4.310 4.310 4.193 0.117 RESID 82 (A): C 177.384 177.384 177.215 0.169 RESID 82 (A): CA 51.604 51.604 52.412 -0.808 RESID 82 (A): CB 17.591 17.591 19.396 -1.805 RESID 82 (A): H 7.182 7.182 7.191 -0.009 RESID 83 (L): N 122.357 122.357 124.484 -2.127 RESID 83 (L): HA 3.991 3.991 4.240 -0.249 RESID 83 (L): C 177.366 177.366 178.471 -1.105 RESID 83 (L): CA 56.977 56.977 56.876 0.101 RESID 83 (L): CB 40.986 40.986 41.517 -0.531 RESID 83 (L): H 8.171 8.171 8.713 -0.542 RESID 84 (N): N 114.897 114.897 114.436 0.461 RESID 84 (N): HA 4.618 4.618 4.719 -0.101 RESID 84 (N): C 173.651 173.651 174.234 -0.583 RESID 84 (N): CA 54.194 54.194 53.302 0.892 RESID 84 (N): CB 39.903 39.903 39.613 0.290 RESID 84 (N): H 8.565 8.565 8.322 0.243 RESID 85 (A): N 124.026 124.026 120.573 3.453 RESID 85 (A): HA 5.071 5.071 5.162 -0.091 RESID 85 (A): C 175.751 175.751 174.861 0.890 RESID 85 (A): CA 52.110 52.110 51.442 0.668 RESID 85 (A): CB 21.156 21.156 21.990 -0.834 RESID 85 (A): H 7.808 7.808 7.432 0.376 RESID 86 (V): N 116.130 116.130 119.406 -3.276 RESID 86 (V): HA 4.592 4.592 4.364 0.228 RESID 86 (V): C 171.876 171.876 174.159 -2.283 RESID 86 (V): CA 59.748 59.748 60.127 -0.379 RESID 86 (V): CB 34.893 34.893 35.978 -1.085 RESID 86 (V): H 8.432 8.432 8.948 -0.516 RESID 87 (R): N 124.913 124.913 126.973 -2.060 RESID 87 (R): HA 4.998 4.998 4.664 0.334 RESID 87 (R): C 175.316 175.316 175.166 0.150 RESID 87 (R): CA 53.991 53.991 55.361 -1.370 RESID 87 (R): CB 31.805 31.805 30.791 1.014 RESID 87 (R): H 8.255 8.255 8.621 -0.366 RESID 88 (L): N 125.141 125.141 125.839 -0.698 RESID 88 (L): HA 4.950 4.950 5.004 -0.054 RESID 88 (L): C 173.836 173.836 175.080 -1.244 RESID 88 (L): CA 52.381 52.381 53.454 -1.073 RESID 88 (L): CB 43.952 43.952 44.337 -0.385 RESID 88 (L): H 9.041 9.041 9.096 -0.055 RESID 89 (L): N 126.927 126.927 128.541 -1.614 RESID 89 (L): HA 5.177 5.177 5.060 0.117 RESID 89 (L): C 175.726 175.726 174.852 0.874 RESID 89 (L): CA 53.709 53.709 53.754 -0.045 RESID 89 (L): CB 43.514 43.514 44.113 -0.599 RESID 89 (L): H 8.484 8.484 8.812 -0.328 RESID 90 (V): N 119.770 119.770 123.367 -3.597 RESID 90 (V): HA 5.438 5.438 5.377 0.061 RESID 90 (V): C 174.157 174.157 173.352 0.805 RESID 90 (V): CA 57.971 57.971 58.757 -0.786 RESID 90 (V): CB 36.856 36.856 35.726 1.130 RESID 90 (V): H 9.001 9.001 8.173 0.828 RESID 91 (V): N 112.698 112.698 120.139 -7.441 RESID 91 (V): HA 4.709 4.709 4.481 0.228 RESID 91 (V): C 173.993 173.993 173.540 0.453 RESID 91 (V): CA 58.983 58.983 59.902 -0.919 RESID 91 (V): CB 35.466 35.466 36.370 -0.904 RESID 91 (V): H 8.011 8.011 8.645 -0.634 RESID 92 (D): N 127.066 127.066 126.478 0.588 RESID 92 (D): HA 5.006 5.006 4.903 0.103 RESID 92 (D): CA 53.078 53.078 52.427 0.651 RESID 92 (D): CB 39.764 39.764 40.721 -0.957 RESID 92 (D): H 7.878 7.878 8.655 -0.777 RESID 93 (P): HA 4.403 4.403 4.203 0.200 RESID 93 (P): CA 65.864 65.864 65.708 0.156 RESID 93 (P): CB 32.221 32.221 32.040 0.181 RESID 94 (E): N 119.504 119.504 117.804 1.700 RESID 94 (E): HA 4.050 4.050 4.064 -0.014 RESID 94 (E): C 179.182 179.182 178.873 0.309 RESID 94 (E): CA 59.218 59.218 59.489 -0.271 RESID 94 (E): CB 28.950 28.950 29.190 -0.240 RESID 94 (E): H 8.156 8.156 8.173 -0.017 RESID 95 (T): N 120.651 120.651 116.211 4.440 RESID 95 (T): HA 3.751 3.751 4.040 -0.289 RESID 95 (T): C 175.888 175.888 176.084 -0.196 RESID 95 (T): CA 65.764 65.764 66.951 -1.187 RESID 95 (T): CB 67.338 67.338 68.678 -1.340 RESID 95 (T): H 8.315 8.315 8.311 0.004 RESID 96 (D): N 120.554 120.554 122.012 -1.458 RESID 96 (D): HA 4.233 4.233 4.319 -0.086 RESID 96 (D): C 178.275 178.275 178.135 0.140 RESID 96 (D): CA 56.221 56.221 57.751 -1.530 RESID 96 (D): CB 41.038 41.038 40.965 0.073 RESID 96 (D): H 8.381 8.381 8.483 -0.102 RESID 97 (E): N 117.457 117.457 119.008 -1.551 RESID 97 (E): HA 3.865 3.865 3.968 -0.103 RESID 97 (E): C 178.790 178.790 179.357 -0.567 RESID 97 (E): CA 59.209 59.209 59.397 -0.188 RESID 97 (E): CB 29.046 29.046 29.640 -0.594 RESID 97 (E): H 7.727 7.727 8.093 -0.366 RESID 98 (Q): N 118.704 118.704 119.614 -0.910 RESID 98 (Q): HA 3.974 3.974 4.119 -0.145 RESID 98 (Q): C 178.756 178.756 178.324 0.432 RESID 98 (Q): CA 58.240 58.240 58.543 -0.303 RESID 98 (Q): CB 27.932 27.932 28.436 -0.505 RESID 98 (Q): H 7.733 7.733 7.614 0.119 RESID 99 (L): N 119.242 119.242 120.888 -1.646 RESID 99 (L): HA 3.914 3.914 3.814 0.100 RESID 99 (L): CA 57.719 57.719 57.452 0.267 RESID 99 (L): CB 39.883 39.883 41.584 -1.702 RESID 99 (L): H 8.494 8.494 8.557 -0.063 RESID 100 (Q): N 118.689 118.689 117.769 0.920 RESID 100 (Q): HA 3.964 3.964 3.972 -0.008 RESID 100 (Q): CA 58.634 58.634 58.767 -0.133 RESID 100 (Q): CB 27.718 27.718 28.102 -0.384 RESID 100 (Q): H 8.202 8.202 8.503 -0.301 RESID 101 (K): N 120.369 120.369 119.516 0.853 RESID 101 (K): HA 3.934 3.934 4.114 -0.180 RESID 101 (K): CA 58.742 58.742 58.243 0.499 RESID 101 (K): CB 31.861 31.861 32.281 -0.420 RESID 101 (K): H 7.783 7.783 7.472 0.311 RESID 102 (L): N 117.862 117.862 118.230 -0.368 RESID 102 (L): HA 4.157 4.157 4.276 -0.119 RESID 102 (L): C 177.526 177.526 177.629 -0.103 RESID 102 (L): CA 55.174 55.174 55.844 -0.670 RESID 102 (L): CB 42.966 42.966 42.988 -0.022 RESID 102 (L): H 7.512 7.512 7.373 0.139 RESID 103 (G): N 108.863 108.863 105.907 2.956 RESID 103 (G): C 174.353 174.353 172.518 1.835 RESID 103 (G): CA 45.565 45.565 44.857 0.708 RESID 103 (G): H 7.851 7.851 8.056 -0.205 RESID 104 (V): N 120.506 120.506 123.004 -2.498 RESID 104 (V): HA 3.852 3.852 4.035 -0.183 RESID 104 (V): CA 61.751 61.751 61.919 -0.168 RESID 104 (V): CB 32.824 32.824 31.655 1.169 RESID 104 (V): H 7.726 7.726 8.803 -1.077 RESID 105 (Q): N 124.776 124.776 126.548 -1.772 RESID 105 (Q): HA 4.107 4.107 4.839 -0.732 RESID 105 (Q): CA 55.170 55.170 55.341 -0.171 RESID 105 (Q): CB 28.783 28.783 29.182 -0.399 RESID 105 (Q): H 8.245 8.245 8.424 -0.179 RESID 106 (V): HA 3.461 3.461 3.865 -0.404 RESID 106 (V): C 179.182 179.182 176.619 2.563 RESID 106 (V): CA 64.553 64.553 65.069 -0.515 RESID 106 (V): CB 30.309 30.309 31.608 -1.299 RESID 106 (V): H 8.504 8.504 8.207 0.297 RESID 107 (R): HA 4.240 4.240 4.051 0.189 RESID 108 (E): HA 3.619 3.619 4.339 -0.720 RESID 108 (E): CA 59.746 59.746 57.005 2.741 RESID 108 (E): CB 29.234 29.234 30.616 -1.382 RESID 108 (E): H 8.690 8.690 7.836 0.854 RESID 110 (L): HA 4.042 4.042 3.945 0.097 RESID 110 (L): CA 56.360 56.360 57.458 -1.098 RESID 110 (L): CB 42.120 42.120 41.880 0.240 RESID 111 (L): N 116.974 116.974 113.738 3.236 RESID 111 (L): HA 4.083 4.083 4.051 0.032 RESID 111 (L): C 177.598 177.598 178.036 -0.438 RESID 111 (L): CA 55.628 55.628 56.870 -1.242 RESID 111 (L): CB 40.977 40.977 41.279 -0.302 RESID 111 (L): H 7.791 7.791 7.220 0.571 RESID 112 (R): N 119.231 119.231 117.992 1.239 RESID 112 (R): HA 4.152 4.152 4.130 0.022 RESID 112 (R): C 176.246 176.246 176.740 -0.494 RESID 112 (R): CA 56.180 56.180 58.022 -1.842 RESID 112 (R): CB 30.340 30.340 30.657 -0.317 RESID 112 (R): H 7.528 7.528 7.339 0.189 RESID 113 (A): N 123.896 123.896 121.534 2.362 RESID 113 (A): HA 4.139 4.139 4.741 -0.602 RESID 113 (A): C 177.783 177.783 176.352 1.431 RESID 113 (A): CA 52.649 52.649 50.347 2.302 RESID 113 (A): CB 18.618 18.618 19.627 -1.009 RESID 113 (A): H 7.954 7.954 7.388 0.566 RESID 114 (Q): N 118.555 118.555 121.754 -3.199 RESID 114 (Q): HA 4.159 4.159 4.218 -0.059 RESID 114 (Q): C 175.815 175.815 176.144 -0.329 RESID 114 (Q): CA 55.551 55.551 56.238 -0.687 RESID 114 (Q): CB 29.023 29.023 28.581 0.442 RESID 114 (Q): H 8.121 8.121 8.849 -0.728 RESID 115 (E): N 121.589 121.589 120.169 1.420 RESID 115 (E): HA 4.130 4.130 4.291 -0.161 RESID 115 (E): C 175.637 175.637 176.072 -0.435 RESID 115 (E): CA 55.779 55.779 56.963 -1.184 RESID 115 (E): CB 30.038 30.038 29.892 0.146 RESID 115 (E): H 8.164 8.164 8.008 0.156 RESID 116 (A): N 126.435 126.435 124.454 1.981 RESID 116 (A): HA 4.459 4.459 4.591 -0.132 RESID 116 (A): CA 50.094 50.094 50.465 -0.371 RESID 116 (A): CB 17.622 17.622 19.772 -2.150 RESID 116 (A): H 8.266 8.266 7.856 0.410 RESID 117 (P): HA 4.304 4.304 4.449 -0.145 RESID 117 (P): C 177.580 177.580 176.881 0.699 RESID 117 (P): CA 62.789 62.789 63.188 -0.399 RESID 117 (P): CB 31.812 31.812 32.213 -0.401 RESID 118 (G): N 109.304 109.304 109.481 -0.177 RESID 118 (G): C 173.872 173.872 174.858 -0.986 RESID 118 (G): CA 45.014 45.014 44.492 0.522 RESID 118 (G): H 8.425 8.425 8.142 0.283 RESID 119 (Q): N 120.070 120.070 119.797 0.273 RESID 119 (Q): HA 4.214 4.214 4.486 -0.272 RESID 119 (Q): C 174.692 174.692 175.191 -0.499 RESID 119 (Q): CA 55.442 55.442 55.458 -0.016 RESID 119 (Q): CB 29.308 29.308 27.579 1.729 RESID 119 (Q): H 8.081 8.081 8.517 -0.436 N HA C CA CB H RESID 6 (D): -1.381 -0.109 ----- -0.172 -1.759 -0.075 RESID 7 (P): ----- -0.018 0.736 -0.825 -0.628 ----- RESID 8 (F): 2.874 -0.066 ----- -0.680 -3.539 0.420 RESID 9 (T): -6.523 -0.074 2.528 -1.462 -0.348 -0.510 RESID 10 (M): -2.134 0.049 0.031 -3.012 ----- -0.944 RESID 11 (L): ----- 0.025 ----- -0.821 3.122 ----- RESID 12 (P): ----- 0.120 ----- -0.150 -0.931 ----- RESID 13 (R): -1.429 -0.251 -1.077 0.019 -0.858 0.492 RESID 14 (L): -2.141 0.474 0.118 -1.645 0.725 -0.011 RESID 15 (C): -0.559 0.006 -0.672 -0.935 1.181 0.182 RESID 16 (C): -1.075 -0.782 -1.696 1.878 0.080 0.180 RESID 17 (L): 1.640 -0.317 0.099 1.840 -0.214 0.505 RESID 18 (E): 1.533 0.050 -0.409 -0.391 -0.440 -0.129 RESID 19 (K): -3.481 -0.437 0.127 2.183 0.196 -0.424 RESID 20 (G): -2.446 ----- ----- -0.243 ----- -1.791 RESID 21 (P): ----- -0.206 0.997 -0.312 -0.056 ----- RESID 22 (N): -1.605 0.195 -0.506 -0.129 1.335 0.773 RESID 23 (G): -1.491 ----- 0.900 -1.361 ----- -0.078 RESID 24 (Y): -3.540 -0.670 0.653 2.848 0.097 0.464 RESID 25 (G): -1.348 ----- -0.239 0.103 ----- -0.091 RESID 26 (F): -5.680 -0.037 -1.729 -0.421 -0.042 -0.902 RESID 27 (H): -3.055 -0.012 1.078 -0.445 0.597 -1.530 RESID 28 (L): -1.354 0.281 1.291 0.119 0.097 0.678 RESID 29 (H): -3.623 -0.328 -0.738 2.353 0.060 0.166 RESID 30 (G): -1.100 ----- -0.965 -0.303 ----- -0.275 RESID 31 (E): -4.705 0.042 -0.627 -2.173 1.809 1.192 RESID 32 (K): -0.937 -0.173 -0.007 0.073 -0.460 -0.076 RESID 33 (G): -1.222 ----- -0.724 -0.091 ----- 0.066 RESID 34 (K): -2.235 0.264 -0.294 -1.503 1.786 0.259 RESID 35 (L): 7.130 -0.227 0.890 0.544 1.313 0.380 RESID 36 (G): 4.093 ----- 0.591 0.810 ----- 0.840 RESID 37 (Q): -5.861 -0.362 -0.967 -0.677 0.845 0.572 RESID 38 (Y): -1.335 -0.041 0.829 -0.728 -0.486 -0.429 RESID 39 (I): -1.880 -0.050 -0.922 -1.700 -1.037 0.488 RESID 40 (R): 1.357 -0.451 -0.679 -0.075 -1.195 -0.239 RESID 41 (L): -3.153 -0.386 -0.297 0.409 -1.335 -0.838 RESID 42 (V): 6.569 -0.682 0.103 1.373 -2.218 0.331 RESID 43 (E): 1.537 -0.264 ----- 0.984 -0.383 0.238 RESID 44 (P): ----- 0.282 1.247 -0.449 0.686 ----- RESID 45 (G): 0.056 ----- -0.651 0.666 ----- -0.188 RESID 46 (S): -2.809 -0.355 ----- 1.583 0.836 -1.429 RESID 47 (P): ----- 0.002 1.978 0.406 0.707 ----- RESID 48 (A): -5.717 -0.122 -2.412 -0.530 1.985 0.105 RESID 49 (E): 1.961 -0.429 2.174 -0.256 0.402 -0.421 RESID 50 (K): 1.668 -0.151 -0.977 0.122 -0.465 0.608 RESID 51 (A): -0.803 0.065 0.798 -0.137 0.578 -0.152 RESID 52 (G): -1.396 ----- 0.910 0.376 ----- 0.013 RESID 53 (L): -1.722 -0.771 -0.549 0.482 -0.936 -0.521 RESID 54 (L): -2.100 -0.333 1.395 -0.720 -1.221 0.265 RESID 55 (A): -5.079 -0.469 1.472 -0.627 -0.584 -0.184 RESID 56 (G): -0.846 ----- 0.133 -0.606 ----- 1.001 RESID 57 (D): -1.615 -0.167 -0.132 -0.215 -0.137 -0.196 RESID 58 (R): -1.196 -0.704 0.123 -0.468 0.232 -0.057 RESID 59 (L): -0.585 -0.255 -0.992 -0.635 -0.057 -0.772 RESID 60 (V): 0.602 -0.169 ----- -0.565 -0.548 -0.377 RESID 61 (E): -5.910 0.104 1.559 -0.873 0.422 -0.501 RESID 62 (V): -5.632 -0.415 -0.426 0.463 0.258 -0.625 RESID 63 (N): 0.939 -0.139 -0.511 -0.423 -1.345 0.411 RESID 64 (G): -0.776 ----- -0.025 -0.076 ----- 0.324 RESID 65 (E): -1.169 -0.027 -0.191 0.147 -1.211 0.035 RESID 66 (N): -1.812 0.023 0.819 0.861 0.482 -0.080 RESID 67 (V): -1.897 -0.220 0.789 -1.124 -0.312 -0.742 RESID 68 (E): 0.449 -0.229 0.145 0.121 1.331 0.388 RESID 69 (K): -0.575 -0.129 0.604 -0.828 -1.007 0.400 RESID 70 (E): -0.358 -0.208 1.539 1.248 0.546 -0.475 RESID 71 (T): 3.057 -0.352 -0.385 1.050 -0.485 0.655 RESID 72 (H): -2.186 -0.564 -1.541 -0.349 -1.542 0.288 RESID 73 (Q): -2.204 -0.203 0.695 -0.547 -0.467 -0.020 RESID 74 (Q): 0.218 -0.221 0.611 0.262 0.451 -0.146 RESID 75 (V): 1.048 -0.299 0.172 1.167 -0.697 0.219 RESID 76 (V): -1.195 -0.105 0.922 -0.135 -0.287 0.363 RESID 77 (S): 0.879 -0.098 0.200 0.413 -0.796 -0.150 RESID 78 (R): 0.757 -0.150 0.552 -0.103 0.187 0.022 RESID 79 (I): -0.535 -0.307 -0.478 -0.278 -0.446 -0.346 RESID 80 (R): 0.223 -0.203 0.240 1.110 0.449 0.465 RESID 81 (A): -0.501 -0.273 0.099 0.535 -0.358 0.003 RESID 82 (A): 0.604 0.117 0.169 -0.808 -1.805 -0.009 RESID 83 (L): -2.127 -0.249 -1.105 0.101 -0.531 -0.542 RESID 84 (N): 0.461 -0.101 -0.583 0.892 0.290 0.243 RESID 85 (A): 3.453 -0.091 0.890 0.668 -0.834 0.376 RESID 86 (V): -3.276 0.228 -2.283 -0.379 -1.085 -0.516 RESID 87 (R): -2.060 0.334 0.150 -1.370 1.014 -0.366 RESID 88 (L): -0.698 -0.054 -1.244 -1.073 -0.385 -0.055 RESID 89 (L): -1.614 0.117 0.874 -0.045 -0.599 -0.328 RESID 90 (V): -3.597 0.061 0.805 -0.786 1.130 0.828 RESID 91 (V): -7.441 0.228 0.453 -0.919 -0.904 -0.634 RESID 92 (D): 0.588 0.103 ----- 0.651 -0.957 -0.777 RESID 93 (P): ----- 0.200 ----- 0.156 0.181 ----- RESID 94 (E): 1.700 -0.014 0.309 -0.271 -0.240 -0.017 RESID 95 (T): 4.440 -0.289 -0.196 -1.187 -1.340 0.004 RESID 96 (D): -1.458 -0.086 0.140 -1.530 0.073 -0.102 RESID 97 (E): -1.551 -0.103 -0.567 -0.188 -0.594 -0.366 RESID 98 (Q): -0.910 -0.145 0.432 -0.303 -0.505 0.119 RESID 99 (L): -1.646 0.100 ----- 0.267 -1.702 -0.063 RESID 100 (Q): 0.920 -0.008 ----- -0.133 -0.384 -0.301 RESID 101 (K): 0.853 -0.180 ----- 0.499 -0.420 0.311 RESID 102 (L): -0.368 -0.119 -0.103 -0.670 -0.022 0.139 RESID 103 (G): 2.956 ----- 1.835 0.708 ----- -0.205 RESID 104 (V): -2.498 -0.183 ----- -0.168 1.169 -1.077 RESID 105 (Q): -1.772 -0.732 ----- -0.171 -0.399 -0.179 RESID 106 (V): ----- -0.404 2.563 -0.515 -1.299 0.297 RESID 107 (R): ----- 0.189 ----- ----- ----- ----- RESID 108 (E): ----- -0.720 ----- 2.741 -1.382 0.854 RESID 110 (L): ----- 0.097 ----- -1.098 0.240 ----- RESID 111 (L): 3.236 0.032 -0.438 -1.242 -0.302 0.571 RESID 112 (R): 1.239 0.022 -0.494 -1.842 -0.317 0.189 RESID 113 (A): 2.362 -0.602 1.431 2.302 -1.009 0.566 RESID 114 (Q): -3.199 -0.059 -0.329 -0.687 0.442 -0.728 RESID 115 (E): 1.420 -0.161 -0.435 -1.184 0.146 0.156 RESID 116 (A): 1.981 -0.132 ----- -0.371 -2.150 0.410 RESID 117 (P): ----- -0.145 0.699 -0.399 -0.401 ----- RESID 118 (G): -0.177 ----- -0.986 0.522 ----- 0.283 RESID 119 (Q): 0.273 -0.272 -0.499 -0.016 1.729 -0.436 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 102 Average Difference: 0.835 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 126 Average Difference: 0.098 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 95 Average Difference: -0.103 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 113 Average Difference: 0.109 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 100 Average Difference: 0.197 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 104 Average Difference: 0.029 +/- 0.526 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 122.160 -2.469 RESID 5 (I): HA 4.058 4.058 4.324 -0.266 RESID 5 (I): C 175.649 175.649 175.008 0.641 RESID 5 (I): CA 60.596 60.596 61.208 -0.612 RESID 5 (I): CB 38.674 38.674 40.144 -1.470 RESID 5 (I): H 8.370 8.370 8.164 0.206 RESID 6 (D): N 126.564 126.564 126.944 -0.380 RESID 6 (D): HA 4.690 4.690 4.870 -0.180 RESID 6 (D): CA 52.261 52.261 51.535 0.727 RESID 6 (D): CB 40.555 40.555 42.707 -2.152 RESID 6 (D): H 8.373 8.373 8.514 -0.141 RESID 7 (P): HA 4.160 4.160 4.353 -0.193 RESID 7 (P): C 176.417 176.417 176.302 0.115 RESID 7 (P): CA 63.051 63.051 63.587 -0.536 RESID 7 (P): CB 31.680 31.680 32.418 -0.738 RESID 8 (F): N 117.858 117.858 115.459 2.399 RESID 8 (F): HA 4.544 4.544 4.713 -0.169 RESID 8 (F): CA 57.253 57.253 58.117 -0.865 RESID 8 (F): CB 38.444 38.444 42.258 -3.814 RESID 8 (F): H 7.974 7.974 7.396 0.578 RESID 9 (T): N 112.459 112.459 118.950 -6.491 RESID 9 (T): HA 4.338 4.338 4.687 -0.349 RESID 9 (T): C 175.888 175.888 174.444 1.444 RESID 9 (T): CA 60.827 60.827 61.120 -0.293 RESID 9 (T): CB 69.387 69.387 69.582 -0.195 RESID 9 (T): H 7.927 7.927 8.356 -0.429 RESID 10 (M): N 121.338 121.338 123.902 -2.564 RESID 10 (M): HA 4.310 4.310 4.075 0.235 RESID 10 (M): C 174.386 174.386 175.013 -0.627 RESID 10 (M): CA 52.415 52.415 55.620 -3.205 RESID 10 (M): H 7.648 7.648 8.743 -1.095 RESID 11 (L): HA 4.690 4.690 4.764 -0.074 RESID 11 (L): CA 52.606 52.606 53.562 -0.956 RESID 11 (L): CB 44.079 44.079 41.375 2.704 RESID 12 (P): HA 4.617 4.617 4.551 0.066 RESID 12 (P): CA 62.265 62.265 62.957 -0.692 RESID 12 (P): CB 31.826 31.826 32.473 -0.647 RESID 13 (R): N 118.005 118.005 118.846 -0.841 RESID 13 (R): HA 4.384 4.384 4.639 -0.255 RESID 13 (R): C 173.498 173.498 175.189 -1.691 RESID 13 (R): CA 54.675 54.675 53.743 0.932 RESID 13 (R): CB 32.565 32.565 33.241 -0.676 RESID 13 (R): H 8.484 8.484 8.227 0.257 RESID 14 (L): N 124.897 124.897 125.483 -0.586 RESID 14 (L): HA 4.868 4.868 4.501 0.367 RESID 14 (L): C 176.144 176.144 176.284 -0.140 RESID 14 (L): CA 53.047 53.047 54.790 -1.743 RESID 14 (L): CB 42.957 42.957 42.233 0.723 RESID 14 (L): H 8.520 8.520 8.568 -0.048 RESID 15 (C): N 127.167 127.167 127.090 0.077 RESID 15 (C): HA 4.591 4.591 4.569 0.022 RESID 15 (C): C 173.408 173.408 174.120 -0.712 RESID 15 (C): CA 57.454 57.454 58.086 -0.632 RESID 15 (C): CB 29.325 29.325 26.803 2.522 RESID 15 (C): H 9.247 9.247 9.336 -0.089 RESID 16 (C): N 125.133 125.133 126.587 -1.454 RESID 16 (C): HA 4.736 4.736 5.040 -0.304 RESID 16 (C): C 172.784 172.784 174.243 -1.459 RESID 16 (C): CA 58.040 58.040 59.354 -1.314 RESID 16 (C): CB 27.242 27.242 27.295 -0.053 RESID 16 (C): H 9.049 9.049 8.549 0.500 RESID 17 (L): N 124.624 124.624 122.516 2.108 RESID 17 (L): HA 4.652 4.652 4.979 -0.327 RESID 17 (L): C 175.672 175.672 174.998 0.674 RESID 17 (L): CA 55.224 55.224 53.306 1.918 RESID 17 (L): CB 44.042 44.042 44.808 -0.766 RESID 17 (L): H 8.750 8.750 8.594 0.156 RESID 18 (E): N 121.610 121.610 120.391 1.219 RESID 18 (E): HA 4.760 4.760 4.743 0.017 RESID 18 (E): C 175.548 175.548 175.471 0.077 RESID 18 (E): CA 54.861 54.861 54.831 0.030 RESID 18 (E): CB 31.312 31.312 32.089 -0.777 RESID 18 (E): H 8.304 8.304 8.430 -0.126 RESID 19 (K): N 123.922 123.922 127.990 -4.068 RESID 19 (K): HA 3.110 3.110 3.648 -0.538 RESID 19 (K): C 176.635 176.635 176.608 0.027 RESID 19 (K): CA 58.488 58.488 56.382 2.106 RESID 19 (K): CB 32.325 32.325 32.355 -0.030 RESID 19 (K): H 8.131 8.131 8.607 -0.476 RESID 20 (G): N 112.282 112.282 114.284 -2.002 RESID 20 (G): CA 44.045 44.045 43.590 0.455 RESID 20 (G): H 6.955 6.955 8.572 -1.617 RESID 21 (P): HA 4.177 4.177 4.314 -0.137 RESID 21 (P): C 177.081 177.081 176.476 0.605 RESID 21 (P): CA 64.322 64.322 64.911 -0.589 RESID 21 (P): CB 31.581 31.581 31.486 0.095 RESID 22 (N): N 114.637 114.637 113.643 0.994 RESID 22 (N): HA 4.919 4.919 4.671 0.248 RESID 22 (N): C 175.102 175.102 175.757 -0.655 RESID 22 (N): CA 51.618 51.618 52.124 -0.506 RESID 22 (N): CB 38.930 38.930 38.684 0.246 RESID 22 (N): H 8.462 8.462 7.703 0.759 RESID 23 (G): N 107.193 107.193 108.946 -1.753 RESID 23 (G): C 174.932 174.932 173.583 1.349 RESID 23 (G): CA 44.426 44.426 45.285 -0.859 RESID 23 (G): H 7.499 7.499 7.919 -0.420 RESID 24 (Y): N 119.910 119.910 123.135 -3.225 RESID 24 (Y): HA 4.309 4.309 4.735 -0.426 RESID 24 (Y): C 177.188 177.188 176.087 1.101 RESID 24 (Y): CA 60.745 60.745 58.477 2.268 RESID 24 (Y): CB 40.447 40.447 39.917 0.530 RESID 24 (Y): H 8.894 8.894 8.591 0.303 RESID 25 (G): N 104.016 104.016 105.444 -1.428 RESID 25 (G): C 173.020 173.020 173.464 -0.444 RESID 25 (G): CA 45.521 45.521 45.312 0.209 RESID 25 (G): H 8.394 8.394 8.459 -0.065 RESID 26 (F): N 110.891 110.891 115.971 -5.080 RESID 26 (F): HA 5.639 5.639 5.605 0.034 RESID 26 (F): C 172.250 172.250 173.479 -1.229 RESID 26 (F): CA 54.106 54.106 55.213 -1.107 RESID 26 (F): CB 41.690 41.690 42.292 -0.602 RESID 26 (F): H 6.711 6.711 7.476 -0.765 RESID 27 (H): N 118.261 118.261 119.091 -0.830 RESID 27 (H): HA 4.784 4.784 4.807 -0.023 RESID 27 (H): C 174.659 174.659 173.460 1.199 RESID 27 (H): CA 54.557 54.557 55.168 -0.611 RESID 27 (H): CB 32.844 32.844 33.669 -0.825 RESID 27 (H): H 7.964 7.964 9.241 -1.277 RESID 28 (L): N 125.694 125.694 124.856 0.838 RESID 28 (L): HA 5.485 5.485 5.127 0.358 RESID 28 (L): C 176.849 176.849 175.783 1.066 RESID 28 (L): CA 53.663 53.663 53.693 -0.030 RESID 28 (L): CB 45.031 45.031 44.941 0.090 RESID 28 (L): H 9.554 9.554 8.730 0.824 RESID 29 (H): N 119.263 119.263 121.855 -2.592 RESID 29 (H): HA 4.761 4.761 5.139 -0.378 RESID 29 (H): C 173.447 173.447 173.445 0.002 RESID 29 (H): CA 55.791 55.791 54.330 1.461 RESID 29 (H): CB 32.836 32.836 33.556 -0.720 RESID 29 (H): H 9.625 9.625 9.491 0.134 RESID 30 (G): N 110.254 110.254 109.228 1.026 RESID 30 (G): C 172.917 172.917 173.418 -0.501 RESID 30 (G): CA 43.983 43.983 44.448 -0.465 RESID 30 (G): H 8.403 8.403 8.755 -0.352 RESID 31 (E): N 119.753 119.753 123.134 -3.381 RESID 31 (E): HA 4.283 4.283 4.220 0.063 RESID 31 (E): C 175.939 175.939 176.073 -0.134 RESID 31 (E): CA 54.431 54.431 56.468 -2.037 RESID 31 (E): CB 32.343 32.343 30.705 1.638 RESID 31 (E): H 9.060 9.060 8.543 0.517 RESID 32 (K): N 124.046 124.046 119.809 4.237 RESID 32 (K): HA 3.914 3.914 4.413 -0.499 RESID 32 (K): C 177.776 177.776 176.819 0.957 RESID 32 (K): CA 57.714 57.714 55.826 1.888 RESID 32 (K): CB 31.831 31.831 32.914 -1.083 RESID 32 (K): H 8.424 8.424 8.353 0.071 RESID 33 (G): N 113.177 113.177 113.245 -0.068 RESID 33 (G): C 173.408 173.408 174.186 -0.778 RESID 33 (G): CA 45.033 45.033 45.407 -0.374 RESID 33 (G): H 8.856 8.856 8.816 0.040 RESID 34 (K): N 118.719 118.719 119.048 -0.329 RESID 34 (K): HA 4.640 4.640 4.437 0.203 RESID 34 (K): C 176.528 176.528 176.082 0.446 RESID 34 (K): CA 54.557 54.557 55.488 -0.931 RESID 34 (K): CB 34.863 34.863 33.514 1.349 RESID 34 (K): H 7.790 7.790 7.765 0.025 RESID 35 (L): N 124.084 124.084 113.818 10.266 RESID 35 (L): HA 4.485 4.485 4.825 -0.340 RESID 35 (L): C 177.646 177.646 176.491 1.155 RESID 35 (L): CA 54.662 54.662 54.536 0.126 RESID 35 (L): CB 42.676 42.676 43.412 -0.736 RESID 35 (L): H 8.759 8.759 8.629 0.130 RESID 36 (G): N 110.962 110.962 105.444 5.518 RESID 36 (G): C 173.070 173.070 172.686 0.384 RESID 36 (G): CA 44.526 44.526 43.655 0.871 RESID 36 (G): H 8.533 8.533 7.528 1.005 RESID 37 (Q): N 117.136 117.136 117.194 -0.058 RESID 37 (Q): HA 4.489 4.489 4.396 0.093 RESID 37 (Q): C 173.925 173.925 174.686 -0.761 RESID 37 (Q): CA 53.806 53.806 53.799 0.007 RESID 37 (Q): CB 31.843 31.843 31.485 0.358 RESID 37 (Q): H 8.885 8.885 8.118 0.767 RESID 38 (Y): N 119.053 119.053 118.569 0.484 RESID 38 (Y): HA 5.195 5.195 5.217 -0.022 RESID 38 (Y): C 176.110 176.110 175.649 0.461 RESID 38 (Y): CA 55.230 55.230 55.974 -0.744 RESID 38 (Y): CB 41.982 41.982 41.984 -0.002 RESID 38 (Y): H 8.719 8.719 9.097 -0.378 RESID 39 (I): N 120.624 120.624 122.333 -1.709 RESID 39 (I): HA 4.250 4.250 4.424 -0.174 RESID 39 (I): C 175.797 175.797 175.830 -0.033 RESID 39 (I): CA 60.231 60.231 62.032 -1.800 RESID 39 (I): CB 35.394 35.394 36.609 -1.215 RESID 39 (I): H 9.208 9.208 8.915 0.293 RESID 40 (R): N 130.372 130.372 127.151 3.221 RESID 40 (R): HA 4.087 4.087 4.251 -0.164 RESID 40 (R): C 174.846 174.846 175.950 -1.104 RESID 40 (R): CA 56.610 56.610 56.312 0.298 RESID 40 (R): CB 31.315 31.315 32.181 -0.866 RESID 40 (R): H 9.240 9.240 9.051 0.189 RESID 41 (L): N 116.642 116.642 118.579 -1.937 RESID 41 (L): HA 4.358 4.358 4.706 -0.348 RESID 41 (L): C 173.658 173.658 174.409 -0.751 RESID 41 (L): CA 54.685 54.685 54.941 -0.256 RESID 41 (L): CB 45.215 45.215 45.999 -0.784 RESID 41 (L): H 7.130 7.130 7.853 -0.723 RESID 42 (V): N 125.934 125.934 122.447 3.487 RESID 42 (V): HA 4.355 4.355 4.686 -0.331 RESID 42 (V): C 175.548 175.548 175.663 -0.115 RESID 42 (V): CA 61.253 61.253 60.443 0.810 RESID 42 (V): CB 33.223 33.223 33.554 -0.331 RESID 42 (V): H 8.731 8.731 8.341 0.390 RESID 43 (E): N 128.285 128.285 128.906 -0.621 RESID 43 (E): HA 4.321 4.321 4.563 -0.242 RESID 43 (E): CA 54.660 54.660 54.222 0.438 RESID 43 (E): CB 28.729 28.729 29.733 -1.004 RESID 43 (E): H 9.102 9.102 9.082 0.020 RESID 44 (P): HA 4.440 4.440 4.444 -0.004 RESID 44 (P): C 178.222 178.222 177.682 0.540 RESID 44 (P): CA 63.298 63.298 63.272 0.026 RESID 44 (P): CB 31.388 31.388 31.078 0.310 RESID 45 (G): N 113.166 113.166 114.326 -1.160 RESID 45 (G): C 173.515 173.515 174.372 -0.857 RESID 45 (G): CA 45.525 45.525 44.843 0.682 RESID 45 (G): H 9.416 9.416 9.869 -0.453 RESID 46 (S): N 114.219 114.219 117.384 -3.165 RESID 46 (S): HA 4.670 4.670 4.897 -0.227 RESID 46 (S): CA 57.103 57.103 56.562 0.541 RESID 46 (S): CB 64.458 64.458 64.233 0.225 RESID 46 (S): H 7.422 7.422 7.872 -0.450 RESID 47 (P): HA 4.287 4.287 4.394 -0.107 RESID 47 (P): C 179.487 179.487 177.507 1.980 RESID 47 (P): CA 65.337 65.337 64.466 0.871 RESID 47 (P): CB 32.339 32.339 31.739 0.600 RESID 48 (A): N 116.941 116.941 122.773 -5.832 RESID 48 (A): HA 3.808 3.808 3.947 -0.139 RESID 48 (A): C 177.063 177.063 179.286 -2.223 RESID 48 (A): CA 55.110 55.110 55.429 -0.319 RESID 48 (A): CB 20.174 20.174 18.273 1.901 RESID 48 (A): H 7.855 7.855 7.874 -0.019 RESID 49 (E): N 120.064 120.064 117.660 2.404 RESID 49 (E): HA 3.854 3.854 4.018 -0.164 RESID 49 (E): C 181.038 181.038 178.891 2.147 RESID 49 (E): CA 59.181 59.181 58.866 0.315 RESID 49 (E): CB 29.670 29.670 29.609 0.061 RESID 49 (E): H 7.732 7.732 7.880 -0.148 RESID 50 (K): N 120.570 120.570 117.377 3.193 RESID 50 (K): HA 3.924 3.924 4.110 -0.186 RESID 50 (K): C 177.580 177.580 177.435 0.145 RESID 50 (K): CA 58.780 58.780 58.284 0.496 RESID 50 (K): CB 31.804 31.804 32.293 -0.489 RESID 50 (K): H 8.156 8.156 7.407 0.749 RESID 51 (A): N 117.482 117.482 117.346 0.136 RESID 51 (A): HA 4.308 4.308 4.286 0.022 RESID 51 (A): C 177.509 177.509 176.938 0.571 RESID 51 (A): CA 52.118 52.118 52.675 -0.557 RESID 51 (A): CB 20.195 20.195 19.704 0.491 RESID 51 (A): H 7.730 7.730 7.493 0.237 RESID 52 (G): N 103.549 103.549 104.913 -1.364 RESID 52 (G): C 174.888 174.888 174.402 0.486 RESID 52 (G): CA 45.023 45.023 44.776 0.247 RESID 52 (G): H 7.513 7.513 7.369 0.144 RESID 53 (L): N 120.806 120.806 122.194 -1.388 RESID 53 (L): HA 3.856 3.856 4.269 -0.413 RESID 53 (L): C 174.692 174.692 175.311 -0.619 RESID 53 (L): CA 55.190 55.190 55.454 -0.264 RESID 53 (L): CB 42.994 42.994 42.146 0.848 RESID 53 (L): H 7.420 7.420 8.028 -0.608 RESID 54 (L): N 122.726 122.726 125.286 -2.560 RESID 54 (L): HA 4.505 4.505 4.722 -0.217 RESID 54 (L): C 176.350 176.350 175.052 1.298 RESID 54 (L): CA 52.981 52.981 52.746 0.235 RESID 54 (L): CB 45.564 45.564 46.716 -1.152 RESID 54 (L): H 8.546 8.546 8.066 0.480 RESID 55 (A): N 122.735 122.735 125.875 -3.140 RESID 55 (A): HA 3.731 3.731 4.442 -0.711 RESID 55 (A): C 179.077 179.077 177.193 1.884 RESID 55 (A): CA 53.000 53.000 53.288 -0.288 RESID 55 (A): CB 17.068 17.068 17.537 -0.469 RESID 55 (A): H 8.551 8.551 8.715 -0.164 RESID 56 (G): N 112.553 112.553 112.322 0.231 RESID 56 (G): C 174.638 174.638 174.401 0.237 RESID 56 (G): CA 44.481 44.481 45.128 -0.647 RESID 56 (G): H 9.450 9.450 8.187 1.263 RESID 57 (D): N 121.912 121.912 123.276 -1.364 RESID 57 (D): HA 4.547 4.547 4.644 -0.097 RESID 57 (D): C 174.539 174.539 175.211 -0.672 RESID 57 (D): CA 55.157 55.157 56.004 -0.847 RESID 57 (D): CB 41.484 41.484 41.720 -0.236 RESID 57 (D): H 7.948 7.948 7.952 -0.004 RESID 58 (R): N 122.512 122.512 123.104 -0.592 RESID 58 (R): HA 3.981 3.981 4.876 -0.895 RESID 58 (R): C 175.512 175.512 175.229 0.283 RESID 58 (R): CA 55.169 55.169 55.819 -0.650 RESID 58 (R): CB 32.435 32.435 32.232 0.203 RESID 58 (R): H 8.570 8.570 8.867 -0.297 RESID 59 (L): N 126.506 126.506 128.423 -1.917 RESID 59 (L): HA 4.059 4.059 4.509 -0.450 RESID 59 (L): C 174.420 174.420 175.368 -0.948 RESID 59 (L): CA 55.179 55.179 54.973 0.206 RESID 59 (L): CB 42.475 42.475 42.216 0.259 RESID 59 (L): H 7.917 7.917 8.923 -1.006 RESID 60 (V): N 124.914 124.914 128.316 -3.402 RESID 60 (V): HA 3.910 3.910 4.072 -0.162 RESID 60 (V): CA 63.788 63.788 64.661 -0.873 RESID 60 (V): CB 32.805 32.805 32.902 -0.097 RESID 60 (V): H 8.781 8.781 9.209 -0.428 RESID 61 (E): N 112.868 112.868 117.805 -4.937 RESID 61 (E): HA 5.212 5.212 5.140 0.072 RESID 61 (E): C 175.717 175.717 174.411 1.306 RESID 61 (E): CA 54.186 54.186 55.188 -1.002 RESID 61 (E): CB 34.458 34.458 33.906 0.552 RESID 61 (E): H 7.332 7.332 7.758 -0.426 RESID 62 (V): N 118.357 118.357 123.728 -5.371 RESID 62 (V): HA 4.322 4.322 4.733 -0.411 RESID 62 (V): C 175.495 175.495 175.900 -0.405 RESID 62 (V): CA 60.750 60.750 60.972 -0.222 RESID 62 (V): CB 33.376 33.376 33.308 0.068 RESID 62 (V): H 8.342 8.342 8.921 -0.579 RESID 63 (N): N 129.063 129.063 127.750 1.313 RESID 63 (N): HA 4.179 4.179 4.309 -0.130 RESID 63 (N): C 175.051 175.051 175.332 -0.281 RESID 63 (N): CA 53.644 53.644 54.443 -0.799 RESID 63 (N): CB 36.328 36.328 38.190 -1.862 RESID 63 (N): H 9.830 9.830 9.424 0.406 RESID 64 (G): N 103.346 103.346 101.875 1.471 RESID 64 (G): C 173.276 173.276 172.914 0.362 RESID 64 (G): CA 45.043 45.043 44.998 0.045 RESID 64 (G): H 9.222 9.222 8.636 0.586 RESID 65 (E): N 119.230 119.230 120.343 -1.113 RESID 65 (E): HA 4.489 4.489 4.539 -0.050 RESID 65 (E): C 174.745 174.745 174.891 -0.146 RESID 65 (E): CA 53.691 53.691 53.837 -0.146 RESID 65 (E): CB 30.802 30.802 32.461 -1.659 RESID 65 (E): H 7.553 7.553 7.568 -0.015 RESID 66 (N): N 123.478 123.478 126.182 -2.704 RESID 66 (N): HA 4.688 4.688 4.775 -0.087 RESID 66 (N): C 176.144 176.144 175.618 0.526 RESID 66 (N): CA 55.224 55.224 53.672 1.552 RESID 66 (N): CB 39.589 39.589 38.541 1.048 RESID 66 (N): H 8.865 8.865 8.923 -0.058 RESID 67 (V): N 117.695 117.695 120.025 -2.330 RESID 67 (V): HA 4.503 4.503 4.385 0.118 RESID 67 (V): C 177.475 177.475 176.795 0.680 RESID 67 (V): CA 59.756 59.756 62.328 -2.572 RESID 67 (V): CB 31.321 31.321 32.403 -1.082 RESID 67 (V): H 8.210 8.210 8.280 -0.070 RESID 68 (E): N 122.899 122.899 121.846 1.053 RESID 68 (E): HA 3.921 3.921 4.304 -0.383 RESID 68 (E): C 177.348 177.348 176.001 1.347 RESID 68 (E): CA 59.762 59.762 58.549 1.213 RESID 68 (E): CB 31.210 31.210 29.415 1.795 RESID 68 (E): H 8.427 8.427 7.775 0.652 RESID 69 (K): N 113.848 113.848 115.152 -1.304 RESID 69 (K): HA 4.414 4.414 4.737 -0.323 RESID 69 (K): C 176.510 176.510 176.262 0.248 RESID 69 (K): CA 54.675 54.675 54.775 -0.100 RESID 69 (K): CB 31.762 31.762 32.181 -0.419 RESID 69 (K): H 8.576 8.576 7.847 0.729 RESID 70 (E): N 119.980 119.980 119.684 0.296 RESID 70 (E): HA 4.361 4.361 4.502 -0.141 RESID 70 (E): C 176.831 176.831 175.121 1.710 RESID 70 (E): CA 56.329 56.329 55.133 1.196 RESID 70 (E): CB 31.293 31.293 31.855 -0.562 RESID 70 (E): H 6.994 6.994 7.904 -0.910 RESID 71 (T): N 110.696 110.696 109.085 1.611 RESID 71 (T): HA 4.270 4.270 4.930 -0.660 RESID 71 (T): C 174.812 174.812 175.905 -1.093 RESID 71 (T): CA 60.267 60.267 60.837 -0.570 RESID 71 (T): CB 71.497 71.497 71.833 -0.336 RESID 71 (T): H 8.675 8.675 8.122 0.553 RESID 72 (H): N 118.876 118.876 121.358 -2.482 RESID 72 (H): HA 3.584 3.584 4.110 -0.526 RESID 72 (H): C 175.802 175.802 176.974 -1.172 RESID 72 (H): CA 60.717 60.717 61.062 -0.345 RESID 72 (H): CB 28.284 28.284 29.935 -1.651 RESID 72 (H): H 9.171 9.171 8.883 0.288 RESID 73 (Q): N 115.563 115.563 118.471 -2.908 RESID 73 (Q): HA 3.769 3.769 4.085 -0.316 RESID 73 (Q): C 179.060 179.060 178.379 0.681 RESID 73 (Q): CA 58.743 58.743 59.209 -0.466 RESID 73 (Q): CB 27.793 27.793 28.266 -0.473 RESID 73 (Q): H 8.666 8.666 8.727 -0.061 RESID 74 (Q): N 119.687 119.687 118.879 0.808 RESID 74 (Q): HA 3.837 3.837 4.019 -0.182 RESID 74 (Q): C 179.309 179.309 178.891 0.418 RESID 74 (Q): CA 58.723 58.723 58.876 -0.153 RESID 74 (Q): CB 28.754 28.754 28.865 -0.111 RESID 74 (Q): H 7.614 7.614 7.768 -0.154 RESID 75 (V): N 120.633 120.633 120.210 0.423 RESID 75 (V): HA 3.324 3.324 3.703 -0.379 RESID 75 (V): C 178.031 178.031 178.218 -0.187 RESID 75 (V): CA 67.423 67.423 66.557 0.866 RESID 75 (V): CB 31.069 31.069 31.491 -0.422 RESID 75 (V): H 8.289 8.289 8.053 0.236 RESID 76 (V): N 118.966 118.966 120.050 -1.084 RESID 76 (V): HA 3.328 3.328 3.504 -0.176 RESID 76 (V): C 178.739 178.739 177.995 0.744 RESID 76 (V): CA 66.859 66.859 67.159 -0.300 RESID 76 (V): CB 30.847 30.847 31.181 -0.334 RESID 76 (V): H 8.364 8.364 8.313 0.051 RESID 77 (S): N 115.158 115.158 115.008 0.150 RESID 77 (S): HA 3.994 3.994 4.188 -0.194 RESID 77 (S): C 176.849 176.849 176.454 0.395 RESID 77 (S): CA 62.162 62.162 61.729 0.433 RESID 77 (S): CB 62.232 62.232 63.042 -0.810 RESID 77 (S): H 7.871 7.871 8.062 -0.191 RESID 78 (R): N 121.310 121.310 120.358 0.952 RESID 78 (R): HA 3.922 3.922 4.084 -0.162 RESID 78 (R): C 179.309 179.309 178.809 0.500 RESID 78 (R): CA 58.749 58.749 58.867 -0.118 RESID 78 (R): CB 30.279 30.279 30.157 0.122 RESID 78 (R): H 7.469 7.469 7.340 0.129 RESID 79 (I): N 119.383 119.383 120.043 -0.660 RESID 79 (I): HA 3.403 3.403 3.689 -0.286 RESID 79 (I): C 178.364 178.364 178.701 -0.337 RESID 79 (I): CA 64.290 64.290 64.747 -0.457 RESID 79 (I): CB 37.224 37.224 37.705 -0.480 RESID 79 (I): H 7.759 7.759 8.395 -0.636 RESID 80 (R): N 119.497 119.497 118.748 0.749 RESID 80 (R): HA 3.978 3.978 4.174 -0.196 RESID 80 (R): C 177.544 177.544 177.470 0.074 RESID 80 (R): CA 58.730 58.730 57.023 1.707 RESID 80 (R): CB 29.828 29.828 29.123 0.705 RESID 80 (R): H 8.407 8.407 8.260 0.147 RESID 81 (A): N 118.814 118.814 119.766 -0.952 RESID 81 (A): HA 4.061 4.061 4.199 -0.138 RESID 81 (A): C 177.473 177.473 177.062 0.411 RESID 81 (A): CA 52.806 52.806 52.543 0.263 RESID 81 (A): CB 18.604 18.604 18.895 -0.291 RESID 81 (A): H 7.392 7.392 7.443 -0.051 RESID 82 (A): N 121.771 121.771 121.132 0.639 RESID 82 (A): HA 4.310 4.310 4.354 -0.044 RESID 82 (A): C 177.384 177.384 177.479 -0.095 RESID 82 (A): CA 51.604 51.604 51.562 0.042 RESID 82 (A): CB 17.591 17.591 19.284 -1.693 RESID 82 (A): H 7.182 7.182 7.304 -0.122 RESID 83 (L): N 122.357 122.357 125.828 -3.471 RESID 83 (L): HA 3.991 3.991 4.226 -0.235 RESID 83 (L): C 177.366 177.366 178.196 -0.830 RESID 83 (L): CA 56.977 56.977 57.926 -0.949 RESID 83 (L): CB 40.986 40.986 42.397 -1.411 RESID 83 (L): H 8.171 8.171 8.760 -0.589 RESID 84 (N): N 114.897 114.897 114.863 0.034 RESID 84 (N): HA 4.618 4.618 4.686 -0.068 RESID 84 (N): C 173.651 173.651 173.943 -0.292 RESID 84 (N): CA 54.194 54.194 54.361 -0.167 RESID 84 (N): CB 39.903 39.903 39.978 -0.075 RESID 84 (N): H 8.565 8.565 8.585 -0.020 RESID 85 (A): N 124.026 124.026 120.630 3.396 RESID 85 (A): HA 5.071 5.071 5.130 -0.059 RESID 85 (A): C 175.751 175.751 174.920 0.831 RESID 85 (A): CA 52.110 52.110 51.422 0.688 RESID 85 (A): CB 21.156 21.156 22.157 -1.002 RESID 85 (A): H 7.808 7.808 7.510 0.298 RESID 86 (V): N 116.130 116.130 119.751 -3.621 RESID 86 (V): HA 4.592 4.592 4.427 0.165 RESID 86 (V): C 171.876 171.876 174.189 -2.313 RESID 86 (V): CA 59.748 59.748 59.935 -0.187 RESID 86 (V): CB 34.893 34.893 36.114 -1.221 RESID 86 (V): H 8.432 8.432 9.116 -0.684 RESID 87 (R): N 124.913 124.913 126.918 -2.005 RESID 87 (R): HA 4.998 4.998 4.779 0.219 RESID 87 (R): C 175.316 175.316 175.247 0.069 RESID 87 (R): CA 53.991 53.991 54.842 -0.851 RESID 87 (R): CB 31.805 31.805 30.641 1.164 RESID 87 (R): H 8.255 8.255 8.592 -0.337 RESID 88 (L): N 125.141 125.141 124.986 0.155 RESID 88 (L): HA 4.950 4.950 5.078 -0.128 RESID 88 (L): C 173.836 173.836 175.017 -1.181 RESID 88 (L): CA 52.381 52.381 53.481 -1.100 RESID 88 (L): CB 43.952 43.952 44.412 -0.460 RESID 88 (L): H 9.041 9.041 9.105 -0.064 RESID 89 (L): N 126.927 126.927 127.382 -0.455 RESID 89 (L): HA 5.177 5.177 5.288 -0.111 RESID 89 (L): C 175.726 175.726 175.194 0.532 RESID 89 (L): CA 53.709 53.709 52.730 0.979 RESID 89 (L): CB 43.514 43.514 42.700 0.814 RESID 89 (L): H 8.484 8.484 8.952 -0.468 RESID 90 (V): N 119.770 119.770 123.332 -3.562 RESID 90 (V): HA 5.438 5.438 5.454 -0.016 RESID 90 (V): C 174.157 174.157 173.721 0.436 RESID 90 (V): CA 57.971 57.971 58.992 -1.021 RESID 90 (V): CB 36.856 36.856 35.579 1.277 RESID 90 (V): H 9.001 9.001 8.346 0.655 RESID 91 (V): N 112.698 112.698 120.112 -7.414 RESID 91 (V): HA 4.709 4.709 4.479 0.230 RESID 91 (V): C 173.993 173.993 173.668 0.325 RESID 91 (V): CA 58.983 58.983 60.188 -1.205 RESID 91 (V): CB 35.466 35.466 36.434 -0.969 RESID 91 (V): H 8.011 8.011 8.421 -0.410 RESID 92 (D): N 127.066 127.066 128.592 -1.526 RESID 92 (D): HA 5.006 5.006 4.815 0.191 RESID 92 (D): CA 53.078 53.078 52.224 0.855 RESID 92 (D): CB 39.764 39.764 41.751 -1.987 RESID 92 (D): H 7.878 7.878 8.812 -0.934 RESID 93 (P): HA 4.403 4.403 4.237 0.166 RESID 93 (P): CA 65.864 65.864 65.227 0.637 RESID 93 (P): CB 32.221 32.221 31.800 0.421 RESID 94 (E): N 119.504 119.504 115.964 3.540 RESID 94 (E): HA 4.050 4.050 4.124 -0.074 RESID 94 (E): C 179.182 179.182 178.790 0.392 RESID 94 (E): CA 59.218 59.218 59.183 0.035 RESID 94 (E): CB 28.950 28.950 28.757 0.193 RESID 94 (E): H 8.156 8.156 8.632 -0.476 RESID 95 (T): N 120.651 120.651 116.948 3.703 RESID 95 (T): HA 3.751 3.751 4.087 -0.336 RESID 95 (T): C 175.888 175.888 176.148 -0.260 RESID 95 (T): CA 65.764 65.764 66.898 -1.134 RESID 95 (T): CB 67.338 67.338 68.677 -1.339 RESID 95 (T): H 8.315 8.315 8.945 -0.630 RESID 96 (D): N 120.554 120.554 121.431 -0.877 RESID 96 (D): HA 4.233 4.233 4.329 -0.096 RESID 96 (D): C 178.275 178.275 178.023 0.252 RESID 96 (D): CA 56.221 56.221 57.583 -1.362 RESID 96 (D): CB 41.038 41.038 41.037 0.001 RESID 96 (D): H 8.381 8.381 8.569 -0.188 RESID 97 (E): N 117.457 117.457 119.023 -1.566 RESID 97 (E): HA 3.865 3.865 3.979 -0.114 RESID 97 (E): C 178.790 178.790 179.061 -0.271 RESID 97 (E): CA 59.209 59.209 59.269 -0.060 RESID 97 (E): CB 29.046 29.046 29.389 -0.343 RESID 97 (E): H 7.727 7.727 7.754 -0.027 RESID 98 (Q): N 118.704 118.704 118.689 0.015 RESID 98 (Q): HA 3.974 3.974 4.060 -0.086 RESID 98 (Q): C 178.756 178.756 178.614 0.142 RESID 98 (Q): CA 58.240 58.240 58.587 -0.347 RESID 98 (Q): CB 27.932 27.932 28.846 -0.914 RESID 98 (Q): H 7.733 7.733 7.554 0.179 RESID 99 (L): N 119.242 119.242 120.445 -1.203 RESID 99 (L): HA 3.914 3.914 3.497 0.417 RESID 99 (L): CA 57.719 57.719 57.894 -0.175 RESID 99 (L): CB 39.883 39.883 41.371 -1.488 RESID 99 (L): H 8.494 8.494 8.349 0.145 RESID 100 (Q): N 118.689 118.689 116.799 1.890 RESID 100 (Q): HA 3.964 3.964 4.094 -0.130 RESID 100 (Q): CA 58.634 58.634 58.124 0.510 RESID 100 (Q): CB 27.718 27.718 28.071 -0.353 RESID 100 (Q): H 8.202 8.202 8.477 -0.275 RESID 101 (K): N 120.369 120.369 119.118 1.251 RESID 101 (K): HA 3.934 3.934 4.125 -0.191 RESID 101 (K): CA 58.742 58.742 57.569 1.173 RESID 101 (K): CB 31.861 31.861 31.782 0.079 RESID 101 (K): H 7.783 7.783 7.349 0.434 RESID 102 (L): N 117.862 117.862 117.660 0.202 RESID 102 (L): HA 4.157 4.157 4.040 0.117 RESID 102 (L): C 177.526 177.526 178.155 -0.629 RESID 102 (L): CA 55.174 55.174 56.592 -1.418 RESID 102 (L): CB 42.966 42.966 42.394 0.572 RESID 102 (L): H 7.512 7.512 7.837 -0.325 RESID 103 (G): N 108.863 108.863 104.168 4.695 RESID 103 (G): C 174.353 174.353 173.013 1.340 RESID 103 (G): CA 45.565 45.565 44.430 1.135 RESID 103 (G): H 7.851 7.851 7.936 -0.085 RESID 104 (V): N 120.506 120.506 118.597 1.909 RESID 104 (V): HA 3.852 3.852 3.867 -0.015 RESID 104 (V): CA 61.751 61.751 63.384 -1.633 RESID 104 (V): CB 32.824 32.824 31.995 0.829 RESID 104 (V): H 7.726 7.726 8.414 -0.688 RESID 105 (Q): N 124.776 124.776 124.223 0.553 RESID 105 (Q): HA 4.107 4.107 4.429 -0.322 RESID 105 (Q): CA 55.170 55.170 54.697 0.473 RESID 105 (Q): CB 28.783 28.783 27.694 1.089 RESID 105 (Q): H 8.245 8.245 8.924 -0.679 RESID 106 (V): HA 3.461 3.461 3.644 -0.183 RESID 106 (V): C 179.182 179.182 176.515 2.667 RESID 106 (V): CA 64.553 64.553 65.601 -1.048 RESID 106 (V): CB 30.309 30.309 31.880 -1.571 RESID 106 (V): H 8.504 8.504 7.955 0.549 RESID 107 (R): HA 4.240 4.240 4.142 0.098 RESID 108 (E): HA 3.619 3.619 4.300 -0.681 RESID 108 (E): CA 59.746 59.746 56.839 2.907 RESID 108 (E): CB 29.234 29.234 31.272 -2.038 RESID 108 (E): H 8.690 8.690 7.667 1.023 RESID 110 (L): HA 4.042 4.042 3.966 0.076 RESID 110 (L): CA 56.360 56.360 57.492 -1.132 RESID 110 (L): CB 42.120 42.120 41.666 0.454 RESID 111 (L): N 116.974 116.974 118.263 -1.289 RESID 111 (L): HA 4.083 4.083 4.008 0.075 RESID 111 (L): C 177.598 177.598 178.658 -1.060 RESID 111 (L): CA 55.628 55.628 57.441 -1.813 RESID 111 (L): CB 40.977 40.977 40.803 0.174 RESID 111 (L): H 7.791 7.791 7.725 0.066 RESID 112 (R): N 119.231 119.231 116.360 2.871 RESID 112 (R): HA 4.152 4.152 4.161 -0.009 RESID 112 (R): C 176.246 176.246 178.920 -2.674 RESID 112 (R): CA 56.180 56.180 58.491 -2.311 RESID 112 (R): CB 30.340 30.340 29.636 0.704 RESID 112 (R): H 7.528 7.528 8.278 -0.750 RESID 113 (A): N 123.896 123.896 123.617 0.279 RESID 113 (A): HA 4.139 4.139 4.216 -0.077 RESID 113 (A): C 177.783 177.783 178.253 -0.470 RESID 113 (A): CA 52.649 52.649 54.120 -1.471 RESID 113 (A): CB 18.618 18.618 19.130 -0.512 RESID 113 (A): H 7.954 7.954 7.574 0.380 RESID 114 (Q): N 118.555 118.555 116.978 1.577 RESID 114 (Q): HA 4.159 4.159 4.573 -0.414 RESID 114 (Q): C 175.815 175.815 174.987 0.828 RESID 114 (Q): CA 55.551 55.551 53.920 1.631 RESID 114 (Q): CB 29.023 29.023 28.310 0.713 RESID 114 (Q): H 8.121 8.121 7.878 0.243 RESID 115 (E): N 121.589 121.589 120.856 0.733 RESID 115 (E): HA 4.130 4.130 4.231 -0.101 RESID 115 (E): C 175.637 175.637 175.778 -0.141 RESID 115 (E): CA 55.779 55.779 57.194 -1.415 RESID 115 (E): CB 30.038 30.038 30.032 0.006 RESID 115 (E): H 8.164 8.164 7.716 0.448 RESID 116 (A): N 126.435 126.435 125.190 1.245 RESID 116 (A): HA 4.459 4.459 4.587 -0.128 RESID 116 (A): CA 50.094 50.094 50.534 -0.440 RESID 116 (A): CB 17.622 17.622 19.658 -2.036 RESID 116 (A): H 8.266 8.266 8.266 -0.000 RESID 117 (P): HA 4.304 4.304 4.539 -0.235 RESID 117 (P): C 177.580 177.580 176.820 0.760 RESID 117 (P): CA 62.789 62.789 63.813 -1.024 RESID 117 (P): CB 31.812 31.812 31.038 0.774 RESID 118 (G): N 109.304 109.304 112.227 -2.923 RESID 118 (G): C 173.872 173.872 174.851 -0.979 RESID 118 (G): CA 45.014 45.014 45.442 -0.428 RESID 118 (G): H 8.425 8.425 8.314 0.111 RESID 119 (Q): N 120.070 120.070 119.420 0.650 RESID 119 (Q): HA 4.214 4.214 3.735 0.479 RESID 119 (Q): C 174.692 174.692 174.728 -0.036 RESID 119 (Q): CA 55.442 55.442 58.381 -2.939 RESID 119 (Q): CB 29.308 29.308 27.923 1.385 RESID 119 (Q): H 8.081 8.081 8.202 -0.121 N HA C CA CB H RESID 6 (D): -0.380 -0.180 ----- 0.727 -2.152 -0.141 RESID 7 (P): ----- -0.193 0.115 -0.536 -0.738 ----- RESID 8 (F): 2.399 -0.169 ----- -0.865 -3.814 0.578 RESID 9 (T): -6.491 -0.349 1.444 -0.293 -0.195 -0.429 RESID 10 (M): -2.564 0.235 -0.627 -3.205 ----- -1.095 RESID 11 (L): ----- -0.074 ----- -0.956 2.704 ----- RESID 12 (P): ----- 0.066 ----- -0.692 -0.647 ----- RESID 13 (R): -0.841 -0.255 -1.691 0.932 -0.676 0.257 RESID 14 (L): -0.586 0.367 -0.140 -1.743 0.723 -0.048 RESID 15 (C): 0.077 0.022 -0.712 -0.632 2.522 -0.089 RESID 16 (C): -1.454 -0.304 -1.459 -1.314 -0.053 0.500 RESID 17 (L): 2.108 -0.327 0.674 1.918 -0.766 0.156 RESID 18 (E): 1.219 0.017 0.077 0.030 -0.777 -0.126 RESID 19 (K): -4.068 -0.538 0.027 2.106 -0.030 -0.476 RESID 20 (G): -2.002 ----- ----- 0.455 ----- -1.617 RESID 21 (P): ----- -0.137 0.605 -0.589 0.095 ----- RESID 22 (N): 0.994 0.248 -0.655 -0.506 0.246 0.759 RESID 23 (G): -1.753 ----- 1.349 -0.859 ----- -0.420 RESID 24 (Y): -3.225 -0.426 1.101 2.268 0.530 0.303 RESID 25 (G): -1.428 ----- -0.444 0.209 ----- -0.065 RESID 26 (F): -5.080 0.034 -1.229 -1.107 -0.602 -0.765 RESID 27 (H): -0.830 -0.023 1.199 -0.611 -0.825 -1.277 RESID 28 (L): 0.838 0.358 1.066 -0.030 0.090 0.824 RESID 29 (H): -2.592 -0.378 0.002 1.461 -0.720 0.134 RESID 30 (G): 1.026 ----- -0.501 -0.465 ----- -0.352 RESID 31 (E): -3.381 0.063 -0.134 -2.037 1.638 0.517 RESID 32 (K): 4.237 -0.499 0.957 1.888 -1.083 0.071 RESID 33 (G): -0.068 ----- -0.778 -0.374 ----- 0.040 RESID 34 (K): -0.329 0.203 0.446 -0.931 1.349 0.025 RESID 35 (L): 10.266 -0.340 1.155 0.126 -0.736 0.130 RESID 36 (G): 5.518 ----- 0.384 0.871 ----- 1.005 RESID 37 (Q): -0.058 0.093 -0.761 0.007 0.358 0.767 RESID 38 (Y): 0.484 -0.022 0.461 -0.744 -0.002 -0.378 RESID 39 (I): -1.709 -0.174 -0.033 -1.800 -1.215 0.293 RESID 40 (R): 3.221 -0.164 -1.104 0.298 -0.866 0.189 RESID 41 (L): -1.937 -0.348 -0.751 -0.256 -0.784 -0.723 RESID 42 (V): 3.487 -0.331 -0.115 0.810 -0.331 0.390 RESID 43 (E): -0.621 -0.242 ----- 0.438 -1.004 0.020 RESID 44 (P): ----- -0.004 0.540 0.026 0.310 ----- RESID 45 (G): -1.160 ----- -0.857 0.682 ----- -0.453 RESID 46 (S): -3.165 -0.227 ----- 0.541 0.225 -0.450 RESID 47 (P): ----- -0.107 1.980 0.871 0.600 ----- RESID 48 (A): -5.832 -0.139 -2.223 -0.319 1.901 -0.019 RESID 49 (E): 2.404 -0.164 2.147 0.315 0.061 -0.148 RESID 50 (K): 3.193 -0.186 0.145 0.496 -0.489 0.749 RESID 51 (A): 0.136 0.022 0.571 -0.557 0.491 0.237 RESID 52 (G): -1.364 ----- 0.486 0.247 ----- 0.144 RESID 53 (L): -1.388 -0.413 -0.619 -0.264 0.848 -0.608 RESID 54 (L): -2.560 -0.217 1.298 0.235 -1.152 0.480 RESID 55 (A): -3.140 -0.711 1.884 -0.288 -0.469 -0.164 RESID 56 (G): 0.231 ----- 0.237 -0.647 ----- 1.263 RESID 57 (D): -1.364 -0.097 -0.672 -0.847 -0.236 -0.004 RESID 58 (R): -0.592 -0.895 0.283 -0.650 0.203 -0.297 RESID 59 (L): -1.917 -0.450 -0.948 0.206 0.259 -1.006 RESID 60 (V): -3.402 -0.162 ----- -0.873 -0.097 -0.428 RESID 61 (E): -4.937 0.072 1.306 -1.002 0.552 -0.426 RESID 62 (V): -5.371 -0.411 -0.405 -0.222 0.068 -0.579 RESID 63 (N): 1.313 -0.130 -0.281 -0.799 -1.862 0.406 RESID 64 (G): 1.471 ----- 0.362 0.045 ----- 0.586 RESID 65 (E): -1.113 -0.050 -0.146 -0.146 -1.659 -0.015 RESID 66 (N): -2.704 -0.087 0.526 1.552 1.048 -0.058 RESID 67 (V): -2.330 0.118 0.680 -2.572 -1.082 -0.070 RESID 68 (E): 1.053 -0.383 1.347 1.213 1.795 0.652 RESID 69 (K): -1.304 -0.323 0.248 -0.100 -0.419 0.729 RESID 70 (E): 0.296 -0.141 1.710 1.196 -0.562 -0.910 RESID 71 (T): 1.611 -0.660 -1.093 -0.570 -0.336 0.553 RESID 72 (H): -2.482 -0.526 -1.172 -0.345 -1.651 0.288 RESID 73 (Q): -2.908 -0.316 0.681 -0.466 -0.473 -0.061 RESID 74 (Q): 0.808 -0.182 0.418 -0.153 -0.111 -0.154 RESID 75 (V): 0.423 -0.379 -0.187 0.866 -0.422 0.236 RESID 76 (V): -1.084 -0.176 0.744 -0.300 -0.334 0.051 RESID 77 (S): 0.150 -0.194 0.395 0.433 -0.810 -0.191 RESID 78 (R): 0.952 -0.162 0.500 -0.118 0.122 0.129 RESID 79 (I): -0.660 -0.286 -0.337 -0.457 -0.480 -0.636 RESID 80 (R): 0.749 -0.196 0.074 1.707 0.705 0.147 RESID 81 (A): -0.952 -0.138 0.411 0.263 -0.291 -0.051 RESID 82 (A): 0.639 -0.044 -0.095 0.042 -1.693 -0.122 RESID 83 (L): -3.471 -0.235 -0.830 -0.949 -1.411 -0.589 RESID 84 (N): 0.034 -0.068 -0.292 -0.167 -0.075 -0.020 RESID 85 (A): 3.396 -0.059 0.831 0.688 -1.002 0.298 RESID 86 (V): -3.621 0.165 -2.313 -0.187 -1.221 -0.684 RESID 87 (R): -2.005 0.219 0.069 -0.851 1.164 -0.337 RESID 88 (L): 0.155 -0.128 -1.181 -1.100 -0.460 -0.064 RESID 89 (L): -0.455 -0.111 0.532 0.979 0.814 -0.468 RESID 90 (V): -3.562 -0.016 0.436 -1.021 1.277 0.655 RESID 91 (V): -7.414 0.230 0.325 -1.205 -0.969 -0.410 RESID 92 (D): -1.526 0.191 ----- 0.855 -1.987 -0.934 RESID 93 (P): ----- 0.166 ----- 0.637 0.421 ----- RESID 94 (E): 3.540 -0.074 0.392 0.035 0.193 -0.476 RESID 95 (T): 3.703 -0.336 -0.260 -1.134 -1.339 -0.630 RESID 96 (D): -0.877 -0.096 0.252 -1.362 0.001 -0.188 RESID 97 (E): -1.566 -0.114 -0.271 -0.060 -0.343 -0.027 RESID 98 (Q): 0.015 -0.086 0.142 -0.347 -0.914 0.179 RESID 99 (L): -1.203 0.417 ----- -0.175 -1.488 0.145 RESID 100 (Q): 1.890 -0.130 ----- 0.510 -0.353 -0.275 RESID 101 (K): 1.251 -0.191 ----- 1.173 0.079 0.434 RESID 102 (L): 0.202 0.117 -0.629 -1.418 0.572 -0.325 RESID 103 (G): 4.695 ----- 1.340 1.135 ----- -0.085 RESID 104 (V): 1.909 -0.015 ----- -1.633 0.829 -0.688 RESID 105 (Q): 0.553 -0.322 ----- 0.473 1.089 -0.679 RESID 106 (V): ----- -0.183 2.667 -1.048 -1.571 0.549 RESID 107 (R): ----- 0.098 ----- ----- ----- ----- RESID 108 (E): ----- -0.681 ----- 2.907 -2.038 1.023 RESID 110 (L): ----- 0.076 ----- -1.132 0.454 ----- RESID 111 (L): -1.289 0.075 -1.060 -1.813 0.174 0.066 RESID 112 (R): 2.871 -0.009 -2.674 -2.311 0.704 -0.750 RESID 113 (A): 0.279 -0.077 -0.470 -1.471 -0.512 0.380 RESID 114 (Q): 1.577 -0.414 0.828 1.631 0.713 0.243 RESID 115 (E): 0.733 -0.101 -0.141 -1.415 0.006 0.448 RESID 116 (A): 1.245 -0.128 ----- -0.440 -2.036 -0.000 RESID 117 (P): ----- -0.235 0.760 -1.024 0.774 ----- RESID 118 (G): -2.923 ----- -0.979 -0.428 ----- 0.111 RESID 119 (Q): 0.650 0.479 -0.036 -2.939 1.385 -0.121 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 102 Average Difference: 0.446 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 126 Average Difference: 0.093 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 95 Average Difference: -0.084 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 113 Average Difference: 0.195 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 100 Average Difference: 0.217 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 104 Average Difference: 0.041 +/- 0.512 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 122.974 -3.283 RESID 5 (I): HA 4.058 4.058 4.367 -0.309 RESID 5 (I): C 175.649 175.649 174.722 0.927 RESID 5 (I): CA 60.596 60.596 61.233 -0.637 RESID 5 (I): CB 38.674 38.674 40.022 -1.347 RESID 5 (I): H 8.370 8.370 8.063 0.307 RESID 6 (D): N 126.564 126.564 127.294 -0.730 RESID 6 (D): HA 4.690 4.690 4.926 -0.236 RESID 6 (D): CA 52.261 52.261 52.022 0.239 RESID 6 (D): CB 40.555 40.555 43.119 -2.564 RESID 6 (D): H 8.373 8.373 8.472 -0.099 RESID 7 (P): HA 4.160 4.160 4.173 -0.013 RESID 7 (P): C 176.417 176.417 175.665 0.752 RESID 7 (P): CA 63.051 63.051 63.816 -0.766 RESID 7 (P): CB 31.680 31.680 32.286 -0.606 RESID 8 (F): N 117.858 117.858 114.830 3.028 RESID 8 (F): HA 4.544 4.544 4.635 -0.091 RESID 8 (F): CA 57.253 57.253 57.861 -0.608 RESID 8 (F): CB 38.444 38.444 42.132 -3.688 RESID 8 (F): H 7.974 7.974 7.581 0.393 RESID 9 (T): N 112.459 112.459 119.343 -6.884 RESID 9 (T): HA 4.338 4.338 4.427 -0.089 RESID 9 (T): C 175.888 175.888 173.401 2.487 RESID 9 (T): CA 60.827 60.827 62.636 -1.809 RESID 9 (T): CB 69.387 69.387 69.957 -0.570 RESID 9 (T): H 7.927 7.927 8.659 -0.732 RESID 10 (M): N 121.338 121.338 125.041 -3.703 RESID 10 (M): HA 4.310 4.310 4.198 0.112 RESID 10 (M): C 174.386 174.386 174.139 0.247 RESID 10 (M): CA 52.415 52.415 56.166 -3.751 RESID 10 (M): H 7.648 7.648 8.773 -1.125 RESID 11 (L): HA 4.690 4.690 4.844 -0.154 RESID 11 (L): CA 52.606 52.606 52.911 -0.305 RESID 11 (L): CB 44.079 44.079 41.345 2.734 RESID 12 (P): HA 4.617 4.617 4.649 -0.032 RESID 12 (P): CA 62.265 62.265 62.374 -0.109 RESID 12 (P): CB 31.826 31.826 33.087 -1.261 RESID 13 (R): N 118.005 118.005 118.176 -0.171 RESID 13 (R): HA 4.384 4.384 4.583 -0.199 RESID 13 (R): C 173.498 173.498 174.804 -1.306 RESID 13 (R): CA 54.675 54.675 54.634 0.041 RESID 13 (R): CB 32.565 32.565 33.369 -0.804 RESID 13 (R): H 8.484 8.484 8.379 0.105 RESID 14 (L): N 124.897 124.897 124.449 0.448 RESID 14 (L): HA 4.868 4.868 4.395 0.473 RESID 14 (L): C 176.144 176.144 175.857 0.287 RESID 14 (L): CA 53.047 53.047 54.599 -1.552 RESID 14 (L): CB 42.957 42.957 42.813 0.144 RESID 14 (L): H 8.520 8.520 8.550 -0.030 RESID 15 (C): N 127.167 127.167 128.583 -1.416 RESID 15 (C): HA 4.591 4.591 4.554 0.037 RESID 15 (C): C 173.408 173.408 174.031 -0.623 RESID 15 (C): CA 57.454 57.454 58.617 -1.163 RESID 15 (C): CB 29.325 29.325 27.365 1.960 RESID 15 (C): H 9.247 9.247 8.977 0.270 RESID 16 (C): N 125.133 125.133 126.018 -0.885 RESID 16 (C): HA 4.736 4.736 5.291 -0.555 RESID 16 (C): C 172.784 172.784 174.578 -1.794 RESID 16 (C): CA 58.040 58.040 56.030 2.010 RESID 16 (C): CB 27.242 27.242 26.704 0.538 RESID 16 (C): H 9.049 9.049 8.794 0.255 RESID 17 (L): N 124.624 124.624 122.968 1.656 RESID 17 (L): HA 4.652 4.652 5.014 -0.362 RESID 17 (L): C 175.672 175.672 175.465 0.207 RESID 17 (L): CA 55.224 55.224 53.443 1.781 RESID 17 (L): CB 44.042 44.042 44.618 -0.576 RESID 17 (L): H 8.750 8.750 8.492 0.258 RESID 18 (E): N 121.610 121.610 119.810 1.800 RESID 18 (E): HA 4.760 4.760 4.720 0.040 RESID 18 (E): C 175.548 175.548 175.540 0.008 RESID 18 (E): CA 54.861 54.861 54.817 0.044 RESID 18 (E): CB 31.312 31.312 32.130 -0.818 RESID 18 (E): H 8.304 8.304 8.597 -0.293 RESID 19 (K): N 123.922 123.922 127.785 -3.863 RESID 19 (K): HA 3.110 3.110 3.513 -0.403 RESID 19 (K): C 176.635 176.635 176.509 0.126 RESID 19 (K): CA 58.488 58.488 56.376 2.112 RESID 19 (K): CB 32.325 32.325 32.102 0.223 RESID 19 (K): H 8.131 8.131 8.565 -0.434 RESID 20 (G): N 112.282 112.282 114.693 -2.411 RESID 20 (G): CA 44.045 44.045 44.152 -0.107 RESID 20 (G): H 6.955 6.955 8.753 -1.798 RESID 21 (P): HA 4.177 4.177 4.376 -0.199 RESID 21 (P): C 177.081 177.081 176.281 0.800 RESID 21 (P): CA 64.322 64.322 64.799 -0.477 RESID 21 (P): CB 31.581 31.581 31.511 0.070 RESID 22 (N): N 114.637 114.637 114.064 0.573 RESID 22 (N): HA 4.919 4.919 4.730 0.189 RESID 22 (N): C 175.102 175.102 175.328 -0.226 RESID 22 (N): CA 51.618 51.618 51.901 -0.283 RESID 22 (N): CB 38.930 38.930 39.217 -0.287 RESID 22 (N): H 8.462 8.462 7.641 0.821 RESID 23 (G): N 107.193 107.193 108.693 -1.500 RESID 23 (G): C 174.932 174.932 173.355 1.577 RESID 23 (G): CA 44.426 44.426 44.891 -0.465 RESID 23 (G): H 7.499 7.499 7.672 -0.173 RESID 24 (Y): N 119.910 119.910 122.917 -3.007 RESID 24 (Y): HA 4.309 4.309 4.814 -0.505 RESID 24 (Y): C 177.188 177.188 176.218 0.970 RESID 24 (Y): CA 60.745 60.745 58.991 1.754 RESID 24 (Y): CB 40.447 40.447 40.030 0.417 RESID 24 (Y): H 8.894 8.894 8.658 0.236 RESID 25 (G): N 104.016 104.016 104.672 -0.656 RESID 25 (G): C 173.020 173.020 173.025 -0.005 RESID 25 (G): CA 45.521 45.521 45.125 0.396 RESID 25 (G): H 8.394 8.394 8.510 -0.116 RESID 26 (F): N 110.891 110.891 117.428 -6.537 RESID 26 (F): HA 5.639 5.639 5.743 -0.104 RESID 26 (F): C 172.250 172.250 173.381 -1.131 RESID 26 (F): CA 54.106 54.106 54.038 0.067 RESID 26 (F): CB 41.690 41.690 41.962 -0.272 RESID 26 (F): H 6.711 6.711 7.364 -0.653 RESID 27 (H): N 118.261 118.261 120.123 -1.862 RESID 27 (H): HA 4.784 4.784 4.811 -0.027 RESID 27 (H): C 174.659 174.659 173.238 1.421 RESID 27 (H): CA 54.557 54.557 55.011 -0.454 RESID 27 (H): CB 32.844 32.844 33.514 -0.670 RESID 27 (H): H 7.964 7.964 9.328 -1.364 RESID 28 (L): N 125.694 125.694 126.068 -0.374 RESID 28 (L): HA 5.485 5.485 5.012 0.473 RESID 28 (L): C 176.849 176.849 176.018 0.831 RESID 28 (L): CA 53.663 53.663 53.845 -0.182 RESID 28 (L): CB 45.031 45.031 44.395 0.636 RESID 28 (L): H 9.554 9.554 8.728 0.826 RESID 29 (H): N 119.263 119.263 122.589 -3.326 RESID 29 (H): HA 4.761 4.761 5.113 -0.352 RESID 29 (H): C 173.447 173.447 173.416 0.031 RESID 29 (H): CA 55.791 55.791 54.297 1.494 RESID 29 (H): CB 32.836 32.836 33.160 -0.324 RESID 29 (H): H 9.625 9.625 9.432 0.193 RESID 30 (G): N 110.254 110.254 108.321 1.933 RESID 30 (G): C 172.917 172.917 173.691 -0.774 RESID 30 (G): CA 43.983 43.983 43.874 0.109 RESID 30 (G): H 8.403 8.403 8.452 -0.049 RESID 31 (E): N 119.753 119.753 119.511 0.242 RESID 31 (E): HA 4.283 4.283 4.382 -0.099 RESID 31 (E): C 175.939 175.939 176.749 -0.810 RESID 31 (E): CA 54.431 54.431 55.868 -1.437 RESID 31 (E): CB 32.343 32.343 30.887 1.456 RESID 31 (E): H 9.060 9.060 8.794 0.266 RESID 32 (K): N 124.046 124.046 121.782 2.264 RESID 32 (K): HA 3.914 3.914 4.062 -0.148 RESID 32 (K): C 177.776 177.776 177.322 0.454 RESID 32 (K): CA 57.714 57.714 56.958 0.756 RESID 32 (K): CB 31.831 31.831 31.476 0.355 RESID 32 (K): H 8.424 8.424 8.510 -0.086 RESID 33 (G): N 113.177 113.177 116.479 -3.302 RESID 33 (G): C 173.408 173.408 174.362 -0.954 RESID 33 (G): CA 45.033 45.033 44.949 0.084 RESID 33 (G): H 8.856 8.856 8.544 0.312 RESID 34 (K): N 118.719 118.719 119.876 -1.157 RESID 34 (K): HA 4.640 4.640 4.023 0.617 RESID 34 (K): C 176.528 176.528 176.849 -0.321 RESID 34 (K): CA 54.557 54.557 57.955 -3.398 RESID 34 (K): CB 34.863 34.863 32.383 2.479 RESID 34 (K): H 7.790 7.790 8.001 -0.211 RESID 35 (L): N 124.084 124.084 112.791 11.293 RESID 35 (L): HA 4.485 4.485 4.677 -0.192 RESID 35 (L): C 177.646 177.646 175.470 2.176 RESID 35 (L): CA 54.662 54.662 54.646 0.016 RESID 35 (L): CB 42.676 42.676 43.505 -0.830 RESID 35 (L): H 8.759 8.759 8.583 0.176 RESID 36 (G): N 110.962 110.962 105.544 5.418 RESID 36 (G): C 173.070 173.070 172.716 0.354 RESID 36 (G): CA 44.526 44.526 44.132 0.394 RESID 36 (G): H 8.533 8.533 7.460 1.073 RESID 37 (Q): N 117.136 117.136 118.953 -1.817 RESID 37 (Q): HA 4.489 4.489 4.437 0.052 RESID 37 (Q): C 173.925 173.925 174.539 -0.614 RESID 37 (Q): CA 53.806 53.806 53.563 0.243 RESID 37 (Q): CB 31.843 31.843 31.596 0.247 RESID 37 (Q): H 8.885 8.885 8.187 0.698 RESID 38 (Y): N 119.053 119.053 118.647 0.406 RESID 38 (Y): HA 5.195 5.195 5.464 -0.269 RESID 38 (Y): C 176.110 176.110 175.816 0.294 RESID 38 (Y): CA 55.230 55.230 55.667 -0.437 RESID 38 (Y): CB 41.982 41.982 42.036 -0.054 RESID 38 (Y): H 8.719 8.719 9.204 -0.485 RESID 39 (I): N 120.624 120.624 122.208 -1.584 RESID 39 (I): HA 4.250 4.250 4.329 -0.079 RESID 39 (I): C 175.797 175.797 176.834 -1.037 RESID 39 (I): CA 60.231 60.231 62.025 -1.794 RESID 39 (I): CB 35.394 35.394 36.382 -0.988 RESID 39 (I): H 9.208 9.208 8.582 0.626 RESID 40 (R): N 130.372 130.372 128.217 2.155 RESID 40 (R): HA 4.087 4.087 4.150 -0.063 RESID 40 (R): C 174.846 174.846 175.791 -0.945 RESID 40 (R): CA 56.610 56.610 56.525 0.085 RESID 40 (R): CB 31.315 31.315 31.674 -0.359 RESID 40 (R): H 9.240 9.240 9.085 0.155 RESID 41 (L): N 116.642 116.642 118.137 -1.495 RESID 41 (L): HA 4.358 4.358 4.641 -0.283 RESID 41 (L): C 173.658 173.658 174.495 -0.837 RESID 41 (L): CA 54.685 54.685 54.758 -0.073 RESID 41 (L): CB 45.215 45.215 45.970 -0.755 RESID 41 (L): H 7.130 7.130 7.830 -0.700 RESID 42 (V): N 125.934 125.934 124.304 1.630 RESID 42 (V): HA 4.355 4.355 4.925 -0.570 RESID 42 (V): C 175.548 175.548 174.873 0.675 RESID 42 (V): CA 61.253 61.253 59.674 1.579 RESID 42 (V): CB 33.223 33.223 33.694 -0.471 RESID 42 (V): H 8.731 8.731 8.512 0.219 RESID 43 (E): N 128.285 128.285 129.418 -1.133 RESID 43 (E): HA 4.321 4.321 4.634 -0.313 RESID 43 (E): CA 54.660 54.660 54.082 0.578 RESID 43 (E): CB 28.729 28.729 29.374 -0.645 RESID 43 (E): H 9.102 9.102 8.991 0.111 RESID 44 (P): HA 4.440 4.440 4.446 -0.006 RESID 44 (P): C 178.222 178.222 177.701 0.521 RESID 44 (P): CA 63.298 63.298 63.473 -0.175 RESID 44 (P): CB 31.388 31.388 30.866 0.522 RESID 45 (G): N 113.166 113.166 114.623 -1.457 RESID 45 (G): C 173.515 173.515 174.408 -0.893 RESID 45 (G): CA 45.525 45.525 44.812 0.713 RESID 45 (G): H 9.416 9.416 9.850 -0.434 RESID 46 (S): N 114.219 114.219 117.872 -3.653 RESID 46 (S): HA 4.670 4.670 4.911 -0.241 RESID 46 (S): CA 57.103 57.103 56.642 0.461 RESID 46 (S): CB 64.458 64.458 64.191 0.267 RESID 46 (S): H 7.422 7.422 7.954 -0.532 RESID 47 (P): HA 4.287 4.287 4.405 -0.118 RESID 47 (P): C 179.487 179.487 177.322 2.165 RESID 47 (P): CA 65.337 65.337 64.779 0.558 RESID 47 (P): CB 32.339 32.339 31.675 0.664 RESID 48 (A): N 116.941 116.941 122.660 -5.719 RESID 48 (A): HA 3.808 3.808 3.951 -0.143 RESID 48 (A): C 177.063 177.063 179.324 -2.261 RESID 48 (A): CA 55.110 55.110 55.311 -0.201 RESID 48 (A): CB 20.174 20.174 18.306 1.868 RESID 48 (A): H 7.855 7.855 7.781 0.074 RESID 49 (E): N 120.064 120.064 118.434 1.630 RESID 49 (E): HA 3.854 3.854 4.055 -0.201 RESID 49 (E): C 181.038 181.038 179.832 1.206 RESID 49 (E): CA 59.181 59.181 59.001 0.180 RESID 49 (E): CB 29.670 29.670 29.572 0.098 RESID 49 (E): H 7.732 7.732 7.852 -0.120 RESID 50 (K): N 120.570 120.570 118.117 2.453 RESID 50 (K): HA 3.924 3.924 4.152 -0.228 RESID 50 (K): C 177.580 177.580 177.507 0.073 RESID 50 (K): CA 58.780 58.780 57.993 0.787 RESID 50 (K): CB 31.804 31.804 32.194 -0.390 RESID 50 (K): H 8.156 8.156 7.534 0.622 RESID 51 (A): N 117.482 117.482 118.660 -1.178 RESID 51 (A): HA 4.308 4.308 4.281 0.027 RESID 51 (A): C 177.509 177.509 176.804 0.705 RESID 51 (A): CA 52.118 52.118 52.516 -0.398 RESID 51 (A): CB 20.195 20.195 19.877 0.318 RESID 51 (A): H 7.730 7.730 7.600 0.130 RESID 52 (G): N 103.549 103.549 104.838 -1.289 RESID 52 (G): C 174.888 174.888 174.160 0.728 RESID 52 (G): CA 45.023 45.023 44.691 0.332 RESID 52 (G): H 7.513 7.513 7.676 -0.163 RESID 53 (L): N 120.806 120.806 121.950 -1.144 RESID 53 (L): HA 3.856 3.856 4.393 -0.537 RESID 53 (L): C 174.692 174.692 175.668 -0.976 RESID 53 (L): CA 55.190 55.190 55.283 -0.093 RESID 53 (L): CB 42.994 42.994 42.845 0.149 RESID 53 (L): H 7.420 7.420 7.754 -0.334 RESID 54 (L): N 122.726 122.726 123.891 -1.165 RESID 54 (L): HA 4.505 4.505 4.736 -0.231 RESID 54 (L): C 176.350 176.350 175.124 1.226 RESID 54 (L): CA 52.981 52.981 53.418 -0.437 RESID 54 (L): CB 45.564 45.564 46.412 -0.848 RESID 54 (L): H 8.546 8.546 8.526 0.020 RESID 55 (A): N 122.735 122.735 126.609 -3.874 RESID 55 (A): HA 3.731 3.731 4.189 -0.458 RESID 55 (A): C 179.077 179.077 177.784 1.293 RESID 55 (A): CA 53.000 53.000 53.526 -0.527 RESID 55 (A): CB 17.068 17.068 18.214 -1.146 RESID 55 (A): H 8.551 8.551 8.604 -0.053 RESID 56 (G): N 112.553 112.553 113.749 -1.196 RESID 56 (G): C 174.638 174.638 174.570 0.068 RESID 56 (G): CA 44.481 44.481 44.784 -0.303 RESID 56 (G): H 9.450 9.450 8.545 0.905 RESID 57 (D): N 121.912 121.912 123.513 -1.601 RESID 57 (D): HA 4.547 4.547 4.496 0.051 RESID 57 (D): C 174.539 174.539 175.455 -0.916 RESID 57 (D): CA 55.157 55.157 55.647 -0.490 RESID 57 (D): CB 41.484 41.484 41.145 0.339 RESID 57 (D): H 7.948 7.948 7.999 -0.051 RESID 58 (R): N 122.512 122.512 123.684 -1.172 RESID 58 (R): HA 3.981 3.981 4.643 -0.662 RESID 58 (R): C 175.512 175.512 175.068 0.444 RESID 58 (R): CA 55.169 55.169 56.071 -0.902 RESID 58 (R): CB 32.435 32.435 31.394 1.041 RESID 58 (R): H 8.570 8.570 8.511 0.059 RESID 59 (L): N 126.506 126.506 128.578 -2.072 RESID 59 (L): HA 4.059 4.059 4.486 -0.427 RESID 59 (L): C 174.420 174.420 175.298 -0.878 RESID 59 (L): CA 55.179 55.179 55.146 0.033 RESID 59 (L): CB 42.475 42.475 42.378 0.097 RESID 59 (L): H 7.917 7.917 8.820 -0.903 RESID 60 (V): N 124.914 124.914 126.153 -1.239 RESID 60 (V): HA 3.910 3.910 4.309 -0.399 RESID 60 (V): CA 63.788 63.788 63.170 0.617 RESID 60 (V): CB 32.805 32.805 33.380 -0.575 RESID 60 (V): H 8.781 8.781 9.120 -0.339 RESID 61 (E): N 112.868 112.868 117.803 -4.935 RESID 61 (E): HA 5.212 5.212 4.966 0.246 RESID 61 (E): C 175.717 175.717 174.220 1.497 RESID 61 (E): CA 54.186 54.186 55.173 -0.987 RESID 61 (E): CB 34.458 34.458 33.982 0.476 RESID 61 (E): H 7.332 7.332 7.649 -0.317 RESID 62 (V): N 118.357 118.357 124.104 -5.747 RESID 62 (V): HA 4.322 4.322 4.862 -0.540 RESID 62 (V): C 175.495 175.495 176.364 -0.869 RESID 62 (V): CA 60.750 60.750 60.650 0.100 RESID 62 (V): CB 33.376 33.376 32.601 0.775 RESID 62 (V): H 8.342 8.342 8.584 -0.242 RESID 63 (N): N 129.063 129.063 126.712 2.351 RESID 63 (N): HA 4.179 4.179 4.290 -0.111 RESID 63 (N): C 175.051 175.051 175.663 -0.612 RESID 63 (N): CA 53.644 53.644 56.881 -3.237 RESID 63 (N): CB 36.328 36.328 38.085 -1.757 RESID 63 (N): H 9.830 9.830 9.691 0.139 RESID 64 (G): N 103.346 103.346 105.165 -1.819 RESID 64 (G): C 173.276 173.276 171.987 1.289 RESID 64 (G): CA 45.043 45.043 45.473 -0.430 RESID 64 (G): H 9.222 9.222 8.414 0.808 RESID 65 (E): N 119.230 119.230 120.115 -0.885 RESID 65 (E): HA 4.489 4.489 4.580 -0.091 RESID 65 (E): C 174.745 174.745 174.891 -0.146 RESID 65 (E): CA 53.691 53.691 53.318 0.373 RESID 65 (E): CB 30.802 30.802 32.688 -1.887 RESID 65 (E): H 7.553 7.553 7.593 -0.040 RESID 66 (N): N 123.478 123.478 125.889 -2.411 RESID 66 (N): HA 4.688 4.688 4.655 0.033 RESID 66 (N): C 176.144 176.144 175.623 0.521 RESID 66 (N): CA 55.224 55.224 54.011 1.213 RESID 66 (N): CB 39.589 39.589 38.701 0.888 RESID 66 (N): H 8.865 8.865 8.963 -0.098 RESID 67 (V): N 117.695 117.695 119.919 -2.224 RESID 67 (V): HA 4.503 4.503 4.409 0.094 RESID 67 (V): C 177.475 177.475 176.723 0.752 RESID 67 (V): CA 59.756 59.756 61.433 -1.677 RESID 67 (V): CB 31.321 31.321 32.138 -0.817 RESID 67 (V): H 8.210 8.210 8.725 -0.515 RESID 68 (E): N 122.899 122.899 121.575 1.324 RESID 68 (E): HA 3.921 3.921 4.195 -0.274 RESID 68 (E): C 177.348 177.348 176.357 0.991 RESID 68 (E): CA 59.762 59.762 58.352 1.410 RESID 68 (E): CB 31.210 31.210 29.398 1.812 RESID 68 (E): H 8.427 8.427 8.569 -0.142 RESID 69 (K): N 113.848 113.848 116.369 -2.521 RESID 69 (K): HA 4.414 4.414 4.724 -0.310 RESID 69 (K): C 176.510 176.510 175.687 0.823 RESID 69 (K): CA 54.675 54.675 55.342 -0.667 RESID 69 (K): CB 31.762 31.762 33.269 -1.507 RESID 69 (K): H 8.576 8.576 7.953 0.623 RESID 70 (E): N 119.980 119.980 119.863 0.117 RESID 70 (E): HA 4.361 4.361 4.628 -0.267 RESID 70 (E): C 176.831 176.831 175.149 1.682 RESID 70 (E): CA 56.329 56.329 54.688 1.641 RESID 70 (E): CB 31.293 31.293 31.721 -0.429 RESID 70 (E): H 6.994 6.994 7.717 -0.723 RESID 71 (T): N 110.696 110.696 106.658 4.038 RESID 71 (T): HA 4.270 4.270 5.048 -0.778 RESID 71 (T): C 174.812 174.812 175.541 -0.729 RESID 71 (T): CA 60.267 60.267 59.661 0.606 RESID 71 (T): CB 71.497 71.497 71.852 -0.355 RESID 71 (T): H 8.675 8.675 7.971 0.704 RESID 72 (H): N 118.876 118.876 120.605 -1.729 RESID 72 (H): HA 3.584 3.584 4.083 -0.499 RESID 72 (H): C 175.802 175.802 176.950 -1.148 RESID 72 (H): CA 60.717 60.717 61.065 -0.348 RESID 72 (H): CB 28.284 28.284 29.839 -1.555 RESID 72 (H): H 9.171 9.171 8.967 0.204 RESID 73 (Q): N 115.563 115.563 118.025 -2.462 RESID 73 (Q): HA 3.769 3.769 4.115 -0.346 RESID 73 (Q): C 179.060 179.060 178.345 0.715 RESID 73 (Q): CA 58.743 58.743 59.079 -0.336 RESID 73 (Q): CB 27.793 27.793 28.285 -0.492 RESID 73 (Q): H 8.666 8.666 8.669 -0.003 RESID 74 (Q): N 119.687 119.687 118.748 0.939 RESID 74 (Q): HA 3.837 3.837 4.072 -0.235 RESID 74 (Q): C 179.309 179.309 178.915 0.394 RESID 74 (Q): CA 58.723 58.723 58.556 0.167 RESID 74 (Q): CB 28.754 28.754 28.524 0.230 RESID 74 (Q): H 7.614 7.614 7.796 -0.182 RESID 75 (V): N 120.633 120.633 120.019 0.614 RESID 75 (V): HA 3.324 3.324 3.758 -0.434 RESID 75 (V): C 178.031 178.031 178.188 -0.157 RESID 75 (V): CA 67.423 67.423 65.811 1.612 RESID 75 (V): CB 31.069 31.069 31.003 0.066 RESID 75 (V): H 8.289 8.289 8.290 -0.001 RESID 76 (V): N 118.966 118.966 120.789 -1.823 RESID 76 (V): HA 3.328 3.328 3.582 -0.254 RESID 76 (V): C 178.739 178.739 178.229 0.510 RESID 76 (V): CA 66.859 66.859 66.870 -0.010 RESID 76 (V): CB 30.847 30.847 30.584 0.263 RESID 76 (V): H 8.364 8.364 8.359 0.005 RESID 77 (S): N 115.158 115.158 115.243 -0.085 RESID 77 (S): HA 3.994 3.994 4.100 -0.106 RESID 77 (S): C 176.849 176.849 176.837 0.012 RESID 77 (S): CA 62.162 62.162 61.801 0.361 RESID 77 (S): CB 62.232 62.232 62.877 -0.645 RESID 77 (S): H 7.871 7.871 8.042 -0.171 RESID 78 (R): N 121.310 121.310 120.793 0.517 RESID 78 (R): HA 3.922 3.922 4.076 -0.154 RESID 78 (R): C 179.309 179.309 179.096 0.213 RESID 78 (R): CA 58.749 58.749 59.012 -0.263 RESID 78 (R): CB 30.279 30.279 30.228 0.051 RESID 78 (R): H 7.469 7.469 7.351 0.118 RESID 79 (I): N 119.383 119.383 119.944 -0.561 RESID 79 (I): HA 3.403 3.403 3.741 -0.338 RESID 79 (I): C 178.364 178.364 178.540 -0.176 RESID 79 (I): CA 64.290 64.290 64.430 -0.140 RESID 79 (I): CB 37.224 37.224 37.680 -0.456 RESID 79 (I): H 7.759 7.759 8.389 -0.630 RESID 80 (R): N 119.497 119.497 119.214 0.283 RESID 80 (R): HA 3.978 3.978 4.207 -0.229 RESID 80 (R): C 177.544 177.544 177.305 0.239 RESID 80 (R): CA 58.730 58.730 57.543 1.187 RESID 80 (R): CB 29.828 29.828 29.606 0.222 RESID 80 (R): H 8.407 8.407 8.101 0.306 RESID 81 (A): N 118.814 118.814 119.991 -1.177 RESID 81 (A): HA 4.061 4.061 4.279 -0.218 RESID 81 (A): C 177.473 177.473 177.155 0.318 RESID 81 (A): CA 52.806 52.806 52.847 -0.041 RESID 81 (A): CB 18.604 18.604 18.957 -0.353 RESID 81 (A): H 7.392 7.392 7.470 -0.078 RESID 82 (A): N 121.771 121.771 121.195 0.576 RESID 82 (A): HA 4.310 4.310 4.343 -0.033 RESID 82 (A): C 177.384 177.384 177.767 -0.383 RESID 82 (A): CA 51.604 51.604 51.604 0.000 RESID 82 (A): CB 17.591 17.591 18.717 -1.126 RESID 82 (A): H 7.182 7.182 7.133 0.049 RESID 83 (L): N 122.357 122.357 124.428 -2.071 RESID 83 (L): HA 3.991 3.991 4.085 -0.094 RESID 83 (L): C 177.366 177.366 177.484 -0.118 RESID 83 (L): CA 56.977 56.977 57.619 -0.642 RESID 83 (L): CB 40.986 40.986 42.363 -1.377 RESID 83 (L): H 8.171 8.171 8.655 -0.484 RESID 84 (N): N 114.897 114.897 112.667 2.230 RESID 84 (N): HA 4.618 4.618 4.709 -0.091 RESID 84 (N): C 173.651 173.651 173.797 -0.146 RESID 84 (N): CA 54.194 54.194 52.883 1.311 RESID 84 (N): CB 39.903 39.903 38.270 1.633 RESID 84 (N): H 8.565 8.565 8.430 0.135 RESID 85 (A): N 124.026 124.026 121.675 2.351 RESID 85 (A): HA 5.071 5.071 5.209 -0.138 RESID 85 (A): C 175.751 175.751 174.844 0.907 RESID 85 (A): CA 52.110 52.110 51.601 0.509 RESID 85 (A): CB 21.156 21.156 21.831 -0.675 RESID 85 (A): H 7.808 7.808 7.524 0.284 RESID 86 (V): N 116.130 116.130 120.061 -3.931 RESID 86 (V): HA 4.592 4.592 4.620 -0.028 RESID 86 (V): C 171.876 171.876 174.158 -2.282 RESID 86 (V): CA 59.748 59.748 58.965 0.783 RESID 86 (V): CB 34.893 34.893 35.908 -1.015 RESID 86 (V): H 8.432 8.432 8.954 -0.522 RESID 87 (R): N 124.913 124.913 127.639 -2.726 RESID 87 (R): HA 4.998 4.998 4.698 0.300 RESID 87 (R): C 175.316 175.316 175.157 0.159 RESID 87 (R): CA 53.991 53.991 54.949 -0.958 RESID 87 (R): CB 31.805 31.805 30.958 0.847 RESID 87 (R): H 8.255 8.255 8.253 0.002 RESID 88 (L): N 125.141 125.141 126.101 -0.960 RESID 88 (L): HA 4.950 4.950 4.886 0.064 RESID 88 (L): C 173.836 173.836 175.153 -1.317 RESID 88 (L): CA 52.381 52.381 53.534 -1.153 RESID 88 (L): CB 43.952 43.952 43.949 0.003 RESID 88 (L): H 9.041 9.041 9.141 -0.100 RESID 89 (L): N 126.927 126.927 128.623 -1.696 RESID 89 (L): HA 5.177 5.177 4.906 0.271 RESID 89 (L): C 175.726 175.726 174.737 0.989 RESID 89 (L): CA 53.709 53.709 53.696 0.013 RESID 89 (L): CB 43.514 43.514 43.727 -0.213 RESID 89 (L): H 8.484 8.484 8.936 -0.452 RESID 90 (V): N 119.770 119.770 123.850 -4.080 RESID 90 (V): HA 5.438 5.438 5.481 -0.043 RESID 90 (V): C 174.157 174.157 173.529 0.628 RESID 90 (V): CA 57.971 57.971 59.202 -1.231 RESID 90 (V): CB 36.856 36.856 35.559 1.297 RESID 90 (V): H 9.001 9.001 7.856 1.145 RESID 91 (V): N 112.698 112.698 120.072 -7.374 RESID 91 (V): HA 4.709 4.709 4.496 0.213 RESID 91 (V): C 173.993 173.993 174.197 -0.204 RESID 91 (V): CA 58.983 58.983 59.815 -0.832 RESID 91 (V): CB 35.466 35.466 36.859 -1.393 RESID 91 (V): H 8.011 8.011 8.308 -0.297 RESID 92 (D): N 127.066 127.066 128.101 -1.035 RESID 92 (D): HA 5.006 5.006 4.822 0.184 RESID 92 (D): CA 53.078 53.078 52.116 0.962 RESID 92 (D): CB 39.764 39.764 41.464 -1.700 RESID 92 (D): H 7.878 7.878 8.753 -0.875 RESID 93 (P): HA 4.403 4.403 4.270 0.133 RESID 93 (P): CA 65.864 65.864 65.089 0.775 RESID 93 (P): CB 32.221 32.221 31.903 0.318 RESID 94 (E): N 119.504 119.504 116.829 2.675 RESID 94 (E): HA 4.050 4.050 4.060 -0.010 RESID 94 (E): C 179.182 179.182 178.462 0.720 RESID 94 (E): CA 59.218 59.218 59.616 -0.398 RESID 94 (E): CB 28.950 28.950 29.096 -0.146 RESID 94 (E): H 8.156 8.156 8.297 -0.141 RESID 95 (T): N 120.651 120.651 116.261 4.390 RESID 95 (T): HA 3.751 3.751 4.098 -0.347 RESID 95 (T): C 175.888 175.888 176.066 -0.178 RESID 95 (T): CA 65.764 65.764 66.914 -1.150 RESID 95 (T): CB 67.338 67.338 68.686 -1.348 RESID 95 (T): H 8.315 8.315 8.682 -0.367 RESID 96 (D): N 120.554 120.554 121.447 -0.893 RESID 96 (D): HA 4.233 4.233 4.326 -0.093 RESID 96 (D): C 178.275 178.275 178.242 0.033 RESID 96 (D): CA 56.221 56.221 57.585 -1.364 RESID 96 (D): CB 41.038 41.038 40.994 0.044 RESID 96 (D): H 8.381 8.381 8.570 -0.189 RESID 97 (E): N 117.457 117.457 118.803 -1.346 RESID 97 (E): HA 3.865 3.865 3.974 -0.109 RESID 97 (E): C 178.790 178.790 178.907 -0.117 RESID 97 (E): CA 59.209 59.209 59.620 -0.411 RESID 97 (E): CB 29.046 29.046 29.361 -0.315 RESID 97 (E): H 7.727 7.727 7.893 -0.166 RESID 98 (Q): N 118.704 118.704 118.148 0.556 RESID 98 (Q): HA 3.974 3.974 4.161 -0.187 RESID 98 (Q): C 178.756 178.756 178.519 0.237 RESID 98 (Q): CA 58.240 58.240 58.282 -0.042 RESID 98 (Q): CB 27.932 27.932 28.266 -0.334 RESID 98 (Q): H 7.733 7.733 7.603 0.130 RESID 99 (L): N 119.242 119.242 120.355 -1.113 RESID 99 (L): HA 3.914 3.914 3.864 0.050 RESID 99 (L): CA 57.719 57.719 57.063 0.656 RESID 99 (L): CB 39.883 39.883 41.571 -1.688 RESID 99 (L): H 8.494 8.494 8.202 0.292 RESID 100 (Q): N 118.689 118.689 118.927 -0.238 RESID 100 (Q): HA 3.964 3.964 3.922 0.042 RESID 100 (Q): CA 58.634 58.634 59.244 -0.610 RESID 100 (Q): CB 27.718 27.718 28.676 -0.958 RESID 100 (Q): H 8.202 8.202 8.468 -0.266 RESID 101 (K): N 120.369 120.369 119.599 0.770 RESID 101 (K): HA 3.934 3.934 4.124 -0.190 RESID 101 (K): CA 58.742 58.742 58.171 0.571 RESID 101 (K): CB 31.861 31.861 31.939 -0.078 RESID 101 (K): H 7.783 7.783 7.690 0.093 RESID 102 (L): N 117.862 117.862 117.328 0.534 RESID 102 (L): HA 4.157 4.157 4.256 -0.099 RESID 102 (L): C 177.526 177.526 177.491 0.035 RESID 102 (L): CA 55.174 55.174 54.724 0.451 RESID 102 (L): CB 42.966 42.966 42.268 0.698 RESID 102 (L): H 7.512 7.512 7.212 0.300 RESID 103 (G): N 108.863 108.863 108.062 0.801 RESID 103 (G): C 174.353 174.353 174.787 -0.434 RESID 103 (G): CA 45.565 45.565 45.344 0.221 RESID 103 (G): H 7.851 7.851 7.588 0.263 RESID 104 (V): N 120.506 120.506 114.089 6.417 RESID 104 (V): HA 3.852 3.852 4.470 -0.618 RESID 104 (V): CA 61.751 61.751 60.801 0.950 RESID 104 (V): CB 32.824 32.824 33.115 -0.291 RESID 104 (V): H 7.726 7.726 7.090 0.636 RESID 105 (Q): N 124.776 124.776 122.477 2.299 RESID 105 (Q): HA 4.107 4.107 4.563 -0.456 RESID 105 (Q): CA 55.170 55.170 55.380 -0.211 RESID 105 (Q): CB 28.783 28.783 26.625 2.158 RESID 105 (Q): H 8.245 8.245 8.738 -0.493 RESID 106 (V): HA 3.461 3.461 3.639 -0.178 RESID 106 (V): C 179.182 179.182 176.483 2.699 RESID 106 (V): CA 64.553 64.553 65.528 -0.975 RESID 106 (V): CB 30.309 30.309 31.925 -1.616 RESID 106 (V): H 8.504 8.504 7.784 0.720 RESID 107 (R): HA 4.240 4.240 4.058 0.182 RESID 108 (E): HA 3.619 3.619 4.334 -0.715 RESID 108 (E): CA 59.746 59.746 57.090 2.656 RESID 108 (E): CB 29.234 29.234 31.189 -1.955 RESID 108 (E): H 8.690 8.690 7.559 1.131 RESID 110 (L): HA 4.042 4.042 4.070 -0.028 RESID 110 (L): CA 56.360 56.360 55.817 0.543 RESID 110 (L): CB 42.120 42.120 40.878 1.242 RESID 111 (L): N 116.974 116.974 116.992 -0.018 RESID 111 (L): HA 4.083 4.083 4.081 0.002 RESID 111 (L): C 177.598 177.598 178.532 -0.934 RESID 111 (L): CA 55.628 55.628 56.850 -1.222 RESID 111 (L): CB 40.977 40.977 42.026 -1.049 RESID 111 (L): H 7.791 7.791 7.806 -0.015 RESID 112 (R): N 119.231 119.231 116.821 2.410 RESID 112 (R): HA 4.152 4.152 4.206 -0.054 RESID 112 (R): C 176.246 176.246 176.658 -0.412 RESID 112 (R): CA 56.180 56.180 57.090 -0.910 RESID 112 (R): CB 30.340 30.340 30.084 0.256 RESID 112 (R): H 7.528 7.528 7.630 -0.102 RESID 113 (A): N 123.896 123.896 122.633 1.263 RESID 113 (A): HA 4.139 4.139 4.241 -0.102 RESID 113 (A): C 177.783 177.783 176.609 1.174 RESID 113 (A): CA 52.649 52.649 51.161 1.488 RESID 113 (A): CB 18.618 18.618 20.061 -1.442 RESID 113 (A): H 7.954 7.954 7.369 0.585 RESID 114 (Q): N 118.555 118.555 115.578 2.977 RESID 114 (Q): HA 4.159 4.159 4.036 0.123 RESID 114 (Q): C 175.815 175.815 175.574 0.241 RESID 114 (Q): CA 55.551 55.551 57.068 -1.517 RESID 114 (Q): CB 29.023 29.023 26.618 2.405 RESID 114 (Q): H 8.121 8.121 8.521 -0.400 RESID 115 (E): N 121.589 121.589 117.486 4.103 RESID 115 (E): HA 4.130 4.130 4.284 -0.154 RESID 115 (E): C 175.637 175.637 175.853 -0.216 RESID 115 (E): CA 55.779 55.779 56.393 -0.614 RESID 115 (E): CB 30.038 30.038 29.254 0.784 RESID 115 (E): H 8.164 8.164 8.373 -0.209 RESID 116 (A): N 126.435 126.435 122.863 3.572 RESID 116 (A): HA 4.459 4.459 4.167 0.292 RESID 116 (A): CA 50.094 50.094 51.706 -1.613 RESID 116 (A): CB 17.622 17.622 17.725 -0.103 RESID 116 (A): H 8.266 8.266 7.940 0.326 RESID 117 (P): HA 4.304 4.304 4.315 -0.011 RESID 117 (P): C 177.580 177.580 176.727 0.853 RESID 117 (P): CA 62.789 62.789 63.380 -0.591 RESID 117 (P): CB 31.812 31.812 31.171 0.641 RESID 118 (G): N 109.304 109.304 112.040 -2.736 RESID 118 (G): C 173.872 173.872 175.096 -1.224 RESID 118 (G): CA 45.014 45.014 45.397 -0.383 RESID 118 (G): H 8.425 8.425 8.466 -0.041 RESID 119 (Q): N 120.070 120.070 119.616 0.454 RESID 119 (Q): HA 4.214 4.214 4.472 -0.258 RESID 119 (Q): C 174.692 174.692 176.863 -2.171 RESID 119 (Q): CA 55.442 55.442 57.513 -2.071 RESID 119 (Q): CB 29.308 29.308 28.940 0.368 RESID 119 (Q): H 8.081 8.081 8.470 -0.389 N HA C CA CB H RESID 6 (D): -0.730 -0.236 ----- 0.239 -2.564 -0.099 RESID 7 (P): ----- -0.013 0.752 -0.766 -0.606 ----- RESID 8 (F): 3.028 -0.091 ----- -0.608 -3.688 0.393 RESID 9 (T): -6.884 -0.089 2.487 -1.809 -0.570 -0.732 RESID 10 (M): -3.703 0.112 0.247 -3.751 ----- -1.125 RESID 11 (L): ----- -0.154 ----- -0.305 2.734 ----- RESID 12 (P): ----- -0.032 ----- -0.109 -1.261 ----- RESID 13 (R): -0.171 -0.199 -1.306 0.041 -0.804 0.105 RESID 14 (L): 0.448 0.473 0.287 -1.552 0.144 -0.030 RESID 15 (C): -1.416 0.037 -0.623 -1.163 1.960 0.270 RESID 16 (C): -0.885 -0.555 -1.794 2.010 0.538 0.255 RESID 17 (L): 1.656 -0.362 0.207 1.781 -0.576 0.258 RESID 18 (E): 1.800 0.040 0.008 0.044 -0.818 -0.293 RESID 19 (K): -3.863 -0.403 0.126 2.112 0.223 -0.434 RESID 20 (G): -2.411 ----- ----- -0.107 ----- -1.798 RESID 21 (P): ----- -0.199 0.800 -0.477 0.070 ----- RESID 22 (N): 0.573 0.189 -0.226 -0.283 -0.287 0.821 RESID 23 (G): -1.500 ----- 1.577 -0.465 ----- -0.173 RESID 24 (Y): -3.007 -0.505 0.970 1.754 0.417 0.236 RESID 25 (G): -0.656 ----- -0.005 0.396 ----- -0.116 RESID 26 (F): -6.537 -0.104 -1.131 0.067 -0.272 -0.653 RESID 27 (H): -1.862 -0.027 1.421 -0.454 -0.670 -1.364 RESID 28 (L): -0.374 0.473 0.831 -0.182 0.636 0.826 RESID 29 (H): -3.326 -0.352 0.031 1.494 -0.324 0.193 RESID 30 (G): 1.933 ----- -0.774 0.109 ----- -0.049 RESID 31 (E): 0.242 -0.099 -0.810 -1.437 1.456 0.266 RESID 32 (K): 2.264 -0.148 0.454 0.756 0.355 -0.086 RESID 33 (G): -3.302 ----- -0.954 0.084 ----- 0.312 RESID 34 (K): -1.157 0.617 -0.321 -3.398 2.479 -0.211 RESID 35 (L): 11.293 -0.192 2.176 0.016 -0.830 0.176 RESID 36 (G): 5.418 ----- 0.354 0.394 ----- 1.073 RESID 37 (Q): -1.817 0.052 -0.614 0.243 0.247 0.698 RESID 38 (Y): 0.406 -0.269 0.294 -0.437 -0.054 -0.485 RESID 39 (I): -1.584 -0.079 -1.037 -1.794 -0.988 0.626 RESID 40 (R): 2.155 -0.063 -0.945 0.085 -0.359 0.155 RESID 41 (L): -1.495 -0.283 -0.837 -0.073 -0.755 -0.700 RESID 42 (V): 1.630 -0.570 0.675 1.579 -0.471 0.219 RESID 43 (E): -1.133 -0.313 ----- 0.578 -0.645 0.111 RESID 44 (P): ----- -0.006 0.521 -0.175 0.522 ----- RESID 45 (G): -1.457 ----- -0.893 0.713 ----- -0.434 RESID 46 (S): -3.653 -0.241 ----- 0.461 0.267 -0.532 RESID 47 (P): ----- -0.118 2.165 0.558 0.664 ----- RESID 48 (A): -5.719 -0.143 -2.261 -0.201 1.868 0.074 RESID 49 (E): 1.630 -0.201 1.206 0.180 0.098 -0.120 RESID 50 (K): 2.453 -0.228 0.073 0.787 -0.390 0.622 RESID 51 (A): -1.178 0.027 0.705 -0.398 0.318 0.130 RESID 52 (G): -1.289 ----- 0.728 0.332 ----- -0.163 RESID 53 (L): -1.144 -0.537 -0.976 -0.093 0.149 -0.334 RESID 54 (L): -1.165 -0.231 1.226 -0.437 -0.848 0.020 RESID 55 (A): -3.874 -0.458 1.293 -0.527 -1.146 -0.053 RESID 56 (G): -1.196 ----- 0.068 -0.303 ----- 0.905 RESID 57 (D): -1.601 0.051 -0.916 -0.490 0.339 -0.051 RESID 58 (R): -1.172 -0.662 0.444 -0.902 1.041 0.059 RESID 59 (L): -2.072 -0.427 -0.878 0.033 0.097 -0.903 RESID 60 (V): -1.239 -0.399 ----- 0.617 -0.575 -0.339 RESID 61 (E): -4.935 0.246 1.497 -0.987 0.476 -0.317 RESID 62 (V): -5.747 -0.540 -0.869 0.100 0.775 -0.242 RESID 63 (N): 2.351 -0.111 -0.612 -3.237 -1.757 0.139 RESID 64 (G): -1.819 ----- 1.289 -0.430 ----- 0.808 RESID 65 (E): -0.885 -0.091 -0.146 0.373 -1.887 -0.040 RESID 66 (N): -2.411 0.033 0.521 1.213 0.888 -0.098 RESID 67 (V): -2.224 0.094 0.752 -1.677 -0.817 -0.515 RESID 68 (E): 1.324 -0.274 0.991 1.410 1.812 -0.142 RESID 69 (K): -2.521 -0.310 0.823 -0.667 -1.507 0.623 RESID 70 (E): 0.117 -0.267 1.682 1.641 -0.429 -0.723 RESID 71 (T): 4.038 -0.778 -0.729 0.606 -0.355 0.704 RESID 72 (H): -1.729 -0.499 -1.148 -0.348 -1.555 0.204 RESID 73 (Q): -2.462 -0.346 0.715 -0.336 -0.492 -0.003 RESID 74 (Q): 0.939 -0.235 0.394 0.167 0.230 -0.182 RESID 75 (V): 0.614 -0.434 -0.157 1.612 0.066 -0.001 RESID 76 (V): -1.823 -0.254 0.510 -0.010 0.263 0.005 RESID 77 (S): -0.085 -0.106 0.012 0.361 -0.645 -0.171 RESID 78 (R): 0.517 -0.154 0.213 -0.263 0.051 0.118 RESID 79 (I): -0.561 -0.338 -0.176 -0.140 -0.456 -0.630 RESID 80 (R): 0.283 -0.229 0.239 1.187 0.222 0.306 RESID 81 (A): -1.177 -0.218 0.318 -0.041 -0.353 -0.078 RESID 82 (A): 0.576 -0.033 -0.383 0.000 -1.126 0.049 RESID 83 (L): -2.071 -0.094 -0.118 -0.642 -1.377 -0.484 RESID 84 (N): 2.230 -0.091 -0.146 1.311 1.633 0.135 RESID 85 (A): 2.351 -0.138 0.907 0.509 -0.675 0.284 RESID 86 (V): -3.931 -0.028 -2.282 0.783 -1.015 -0.522 RESID 87 (R): -2.726 0.300 0.159 -0.958 0.847 0.002 RESID 88 (L): -0.960 0.064 -1.317 -1.153 0.003 -0.100 RESID 89 (L): -1.696 0.271 0.989 0.013 -0.213 -0.452 RESID 90 (V): -4.080 -0.043 0.628 -1.231 1.297 1.145 RESID 91 (V): -7.374 0.213 -0.204 -0.832 -1.393 -0.297 RESID 92 (D): -1.035 0.184 ----- 0.962 -1.700 -0.875 RESID 93 (P): ----- 0.133 ----- 0.775 0.318 ----- RESID 94 (E): 2.675 -0.010 0.720 -0.398 -0.146 -0.141 RESID 95 (T): 4.390 -0.347 -0.178 -1.150 -1.348 -0.367 RESID 96 (D): -0.893 -0.093 0.033 -1.364 0.044 -0.189 RESID 97 (E): -1.346 -0.109 -0.117 -0.411 -0.315 -0.166 RESID 98 (Q): 0.556 -0.187 0.237 -0.042 -0.334 0.130 RESID 99 (L): -1.113 0.050 ----- 0.656 -1.688 0.292 RESID 100 (Q): -0.238 0.042 ----- -0.610 -0.958 -0.266 RESID 101 (K): 0.770 -0.190 ----- 0.571 -0.078 0.093 RESID 102 (L): 0.534 -0.099 0.035 0.451 0.698 0.300 RESID 103 (G): 0.801 ----- -0.434 0.221 ----- 0.263 RESID 104 (V): 6.417 -0.618 ----- 0.950 -0.291 0.636 RESID 105 (Q): 2.299 -0.456 ----- -0.211 2.158 -0.493 RESID 106 (V): ----- -0.178 2.699 -0.975 -1.616 0.720 RESID 107 (R): ----- 0.182 ----- ----- ----- ----- RESID 108 (E): ----- -0.715 ----- 2.656 -1.955 1.131 RESID 110 (L): ----- -0.028 ----- 0.543 1.242 ----- RESID 111 (L): -0.018 0.002 -0.934 -1.222 -1.049 -0.015 RESID 112 (R): 2.410 -0.054 -0.412 -0.910 0.256 -0.102 RESID 113 (A): 1.263 -0.102 1.174 1.488 -1.442 0.585 RESID 114 (Q): 2.977 0.123 0.241 -1.517 2.405 -0.400 RESID 115 (E): 4.103 -0.154 -0.216 -0.614 0.784 -0.209 RESID 116 (A): 3.572 0.292 ----- -1.613 -0.103 0.326 RESID 117 (P): ----- -0.011 0.853 -0.591 0.641 ----- RESID 118 (G): -2.736 ----- -1.224 -0.383 ----- -0.041 RESID 119 (Q): 0.454 -0.258 -2.171 -2.071 0.368 -0.389 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 102 Average Difference: 0.500 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 126 Average Difference: 0.100 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 95 Average Difference: -0.110 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 113 Average Difference: 0.109 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 100 Average Difference: 0.158 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 104 Average Difference: 0.017 +/- 0.496 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 123.470 -3.779 RESID 5 (I): HA 4.058 4.058 4.208 -0.150 RESID 5 (I): C 175.649 175.649 175.274 0.375 RESID 5 (I): CA 60.596 60.596 61.326 -0.730 RESID 5 (I): CB 38.674 38.674 38.941 -0.266 RESID 5 (I): H 8.370 8.370 8.063 0.307 RESID 6 (D): N 126.564 126.564 128.040 -1.476 RESID 6 (D): HA 4.690 4.690 4.787 -0.097 RESID 6 (D): CA 52.261 52.261 51.390 0.871 RESID 6 (D): CB 40.555 40.555 41.810 -1.255 RESID 6 (D): H 8.373 8.373 8.567 -0.194 RESID 7 (P): HA 4.160 4.160 4.189 -0.029 RESID 7 (P): C 176.417 176.417 175.432 0.985 RESID 7 (P): CA 63.051 63.051 63.862 -0.811 RESID 7 (P): CB 31.680 31.680 32.041 -0.361 RESID 8 (F): N 117.858 117.858 116.877 0.981 RESID 8 (F): HA 4.544 4.544 4.760 -0.216 RESID 8 (F): CA 57.253 57.253 57.702 -0.449 RESID 8 (F): CB 38.444 38.444 42.250 -3.806 RESID 8 (F): H 7.974 7.974 7.447 0.527 RESID 9 (T): N 112.459 112.459 118.522 -6.063 RESID 9 (T): HA 4.338 4.338 4.522 -0.184 RESID 9 (T): C 175.888 175.888 174.707 1.181 RESID 9 (T): CA 60.827 60.827 62.287 -1.460 RESID 9 (T): CB 69.387 69.387 69.795 -0.408 RESID 9 (T): H 7.927 7.927 8.376 -0.449 RESID 10 (M): N 121.338 121.338 127.597 -6.259 RESID 10 (M): HA 4.310 4.310 4.124 0.186 RESID 10 (M): C 174.386 174.386 174.848 -0.462 RESID 10 (M): CA 52.415 52.415 56.934 -4.519 RESID 10 (M): H 7.648 7.648 8.614 -0.966 RESID 11 (L): HA 4.690 4.690 4.163 0.527 RESID 11 (L): CA 52.606 52.606 54.968 -2.362 RESID 11 (L): CB 44.079 44.079 40.398 3.682 RESID 12 (P): HA 4.617 4.617 4.629 -0.012 RESID 12 (P): CA 62.265 62.265 62.761 -0.496 RESID 12 (P): CB 31.826 31.826 33.396 -1.570 RESID 13 (R): N 118.005 118.005 116.585 1.420 RESID 13 (R): HA 4.384 4.384 4.655 -0.271 RESID 13 (R): C 173.498 173.498 174.825 -1.327 RESID 13 (R): CA 54.675 54.675 54.589 0.086 RESID 13 (R): CB 32.565 32.565 32.734 -0.169 RESID 13 (R): H 8.484 8.484 7.982 0.502 RESID 14 (L): N 124.897 124.897 123.063 1.834 RESID 14 (L): HA 4.868 4.868 4.441 0.427 RESID 14 (L): C 176.144 176.144 176.827 -0.683 RESID 14 (L): CA 53.047 53.047 54.686 -1.639 RESID 14 (L): CB 42.957 42.957 42.464 0.493 RESID 14 (L): H 8.520 8.520 8.627 -0.107 RESID 15 (C): N 127.167 127.167 123.969 3.198 RESID 15 (C): HA 4.591 4.591 4.609 -0.018 RESID 15 (C): C 173.408 173.408 174.741 -1.333 RESID 15 (C): CA 57.454 57.454 58.794 -1.340 RESID 15 (C): CB 29.325 29.325 27.276 2.049 RESID 15 (C): H 9.247 9.247 9.186 0.061 RESID 16 (C): N 125.133 125.133 125.135 -0.002 RESID 16 (C): HA 4.736 4.736 5.227 -0.491 RESID 16 (C): C 172.784 172.784 174.409 -1.625 RESID 16 (C): CA 58.040 58.040 56.799 1.241 RESID 16 (C): CB 27.242 27.242 27.243 -0.001 RESID 16 (C): H 9.049 9.049 8.858 0.191 RESID 17 (L): N 124.624 124.624 122.345 2.279 RESID 17 (L): HA 4.652 4.652 4.989 -0.337 RESID 17 (L): C 175.672 175.672 175.089 0.583 RESID 17 (L): CA 55.224 55.224 53.324 1.900 RESID 17 (L): CB 44.042 44.042 45.182 -1.140 RESID 17 (L): H 8.750 8.750 8.429 0.321 RESID 18 (E): N 121.610 121.610 120.350 1.260 RESID 18 (E): HA 4.760 4.760 4.781 -0.021 RESID 18 (E): C 175.548 175.548 176.108 -0.560 RESID 18 (E): CA 54.861 54.861 54.946 -0.085 RESID 18 (E): CB 31.312 31.312 31.809 -0.497 RESID 18 (E): H 8.304 8.304 8.508 -0.204 RESID 19 (K): N 123.922 123.922 127.604 -3.682 RESID 19 (K): HA 3.110 3.110 3.187 -0.077 RESID 19 (K): C 176.635 176.635 176.682 -0.047 RESID 19 (K): CA 58.488 58.488 56.651 1.837 RESID 19 (K): CB 32.325 32.325 32.440 -0.115 RESID 19 (K): H 8.131 8.131 8.449 -0.318 RESID 20 (G): N 112.282 112.282 114.546 -2.264 RESID 20 (G): CA 44.045 44.045 44.013 0.032 RESID 20 (G): H 6.955 6.955 8.555 -1.600 RESID 21 (P): HA 4.177 4.177 4.244 -0.067 RESID 21 (P): C 177.081 177.081 176.669 0.412 RESID 21 (P): CA 64.322 64.322 64.763 -0.441 RESID 21 (P): CB 31.581 31.581 31.818 -0.237 RESID 22 (N): N 114.637 114.637 114.805 -0.168 RESID 22 (N): HA 4.919 4.919 4.727 0.192 RESID 22 (N): C 175.102 175.102 174.304 0.798 RESID 22 (N): CA 51.618 51.618 52.195 -0.577 RESID 22 (N): CB 38.930 38.930 39.140 -0.210 RESID 22 (N): H 8.462 8.462 7.954 0.508 RESID 23 (G): N 107.193 107.193 107.946 -0.753 RESID 23 (G): C 174.932 174.932 173.073 1.859 RESID 23 (G): CA 44.426 44.426 44.625 -0.199 RESID 23 (G): H 7.499 7.499 7.426 0.073 RESID 24 (Y): N 119.910 119.910 121.984 -2.074 RESID 24 (Y): HA 4.309 4.309 4.798 -0.489 RESID 24 (Y): C 177.188 177.188 176.115 1.073 RESID 24 (Y): CA 60.745 60.745 58.995 1.750 RESID 24 (Y): CB 40.447 40.447 40.070 0.377 RESID 24 (Y): H 8.894 8.894 8.713 0.181 RESID 25 (G): N 104.016 104.016 104.608 -0.592 RESID 25 (G): C 173.020 173.020 173.414 -0.394 RESID 25 (G): CA 45.521 45.521 45.006 0.515 RESID 25 (G): H 8.394 8.394 8.399 -0.005 RESID 26 (F): N 110.891 110.891 116.998 -6.107 RESID 26 (F): HA 5.639 5.639 5.831 -0.192 RESID 26 (F): C 172.250 172.250 173.805 -1.555 RESID 26 (F): CA 54.106 54.106 54.778 -0.672 RESID 26 (F): CB 41.690 41.690 41.864 -0.174 RESID 26 (F): H 6.711 6.711 7.611 -0.900 RESID 27 (H): N 118.261 118.261 120.571 -2.310 RESID 27 (H): HA 4.784 4.784 4.777 0.007 RESID 27 (H): C 174.659 174.659 173.669 0.990 RESID 27 (H): CA 54.557 54.557 55.182 -0.625 RESID 27 (H): CB 32.844 32.844 32.707 0.137 RESID 27 (H): H 7.964 7.964 9.450 -1.486 RESID 28 (L): N 125.694 125.694 124.296 1.398 RESID 28 (L): HA 5.485 5.485 5.207 0.278 RESID 28 (L): C 176.849 176.849 175.191 1.658 RESID 28 (L): CA 53.663 53.663 53.806 -0.143 RESID 28 (L): CB 45.031 45.031 45.318 -0.287 RESID 28 (L): H 9.554 9.554 8.744 0.810 RESID 29 (H): N 119.263 119.263 120.843 -1.580 RESID 29 (H): HA 4.761 4.761 5.196 -0.435 RESID 29 (H): C 173.447 173.447 174.355 -0.908 RESID 29 (H): CA 55.791 55.791 53.822 1.969 RESID 29 (H): CB 32.836 32.836 33.333 -0.497 RESID 29 (H): H 9.625 9.625 9.274 0.351 RESID 30 (G): N 110.254 110.254 109.172 1.082 RESID 30 (G): C 172.917 172.917 173.545 -0.628 RESID 30 (G): CA 43.983 43.983 43.702 0.281 RESID 30 (G): H 8.403 8.403 8.912 -0.509 RESID 31 (E): N 119.753 119.753 117.098 2.655 RESID 31 (E): HA 4.283 4.283 4.047 0.236 RESID 31 (E): C 175.939 175.939 175.402 0.537 RESID 31 (E): CA 54.431 54.431 57.641 -3.210 RESID 31 (E): CB 32.343 32.343 29.211 3.132 RESID 31 (E): H 9.060 9.060 8.217 0.843 RESID 32 (K): N 124.046 124.046 122.825 1.221 RESID 32 (K): HA 3.914 3.914 4.332 -0.418 RESID 32 (K): C 177.776 177.776 176.751 1.025 RESID 32 (K): CA 57.714 57.714 55.726 1.988 RESID 32 (K): CB 31.831 31.831 32.662 -0.831 RESID 32 (K): H 8.424 8.424 8.430 -0.006 RESID 33 (G): N 113.177 113.177 113.459 -0.282 RESID 33 (G): C 173.408 173.408 174.673 -1.265 RESID 33 (G): CA 45.033 45.033 45.310 -0.277 RESID 33 (G): H 8.856 8.856 8.683 0.173 RESID 34 (K): N 118.719 118.719 119.699 -0.980 RESID 34 (K): HA 4.640 4.640 4.576 0.064 RESID 34 (K): C 176.528 176.528 176.716 -0.188 RESID 34 (K): CA 54.557 54.557 55.702 -1.145 RESID 34 (K): CB 34.863 34.863 33.664 1.198 RESID 34 (K): H 7.790 7.790 7.774 0.016 RESID 35 (L): N 124.084 124.084 116.871 7.213 RESID 35 (L): HA 4.485 4.485 4.871 -0.386 RESID 35 (L): C 177.646 177.646 175.611 2.035 RESID 35 (L): CA 54.662 54.662 54.100 0.562 RESID 35 (L): CB 42.676 42.676 42.391 0.285 RESID 35 (L): H 8.759 8.759 8.458 0.301 RESID 36 (G): N 110.962 110.962 106.229 4.733 RESID 36 (G): C 173.070 173.070 172.747 0.323 RESID 36 (G): CA 44.526 44.526 43.888 0.638 RESID 36 (G): H 8.533 8.533 7.655 0.878 RESID 37 (Q): N 117.136 117.136 120.785 -3.649 RESID 37 (Q): HA 4.489 4.489 4.420 0.069 RESID 37 (Q): C 173.925 173.925 174.578 -0.653 RESID 37 (Q): CA 53.806 53.806 53.535 0.271 RESID 37 (Q): CB 31.843 31.843 31.490 0.353 RESID 37 (Q): H 8.885 8.885 8.089 0.796 RESID 38 (Y): N 119.053 119.053 118.904 0.149 RESID 38 (Y): HA 5.195 5.195 4.993 0.202 RESID 38 (Y): C 176.110 176.110 175.405 0.705 RESID 38 (Y): CA 55.230 55.230 56.076 -0.846 RESID 38 (Y): CB 41.982 41.982 41.952 0.030 RESID 38 (Y): H 8.719 8.719 9.141 -0.422 RESID 39 (I): N 120.624 120.624 122.284 -1.660 RESID 39 (I): HA 4.250 4.250 4.271 -0.021 RESID 39 (I): C 175.797 175.797 176.481 -0.684 RESID 39 (I): CA 60.231 60.231 62.217 -1.986 RESID 39 (I): CB 35.394 35.394 36.266 -0.872 RESID 39 (I): H 9.208 9.208 9.070 0.138 RESID 40 (R): N 130.372 130.372 130.205 0.167 RESID 40 (R): HA 4.087 4.087 4.495 -0.408 RESID 40 (R): C 174.846 174.846 175.368 -0.522 RESID 40 (R): CA 56.610 56.610 56.521 0.089 RESID 40 (R): CB 31.315 31.315 32.382 -1.067 RESID 40 (R): H 9.240 9.240 9.200 0.040 RESID 41 (L): N 116.642 116.642 119.930 -3.288 RESID 41 (L): HA 4.358 4.358 4.791 -0.433 RESID 41 (L): C 173.658 173.658 174.335 -0.677 RESID 41 (L): CA 54.685 54.685 54.235 0.450 RESID 41 (L): CB 45.215 45.215 46.290 -1.075 RESID 41 (L): H 7.130 7.130 7.909 -0.779 RESID 42 (V): N 125.934 125.934 123.806 2.128 RESID 42 (V): HA 4.355 4.355 4.807 -0.452 RESID 42 (V): C 175.548 175.548 175.668 -0.120 RESID 42 (V): CA 61.253 61.253 60.703 0.550 RESID 42 (V): CB 33.223 33.223 34.440 -1.217 RESID 42 (V): H 8.731 8.731 8.552 0.179 RESID 43 (E): N 128.285 128.285 128.266 0.019 RESID 43 (E): HA 4.321 4.321 4.715 -0.394 RESID 43 (E): CA 54.660 54.660 53.542 1.118 RESID 43 (E): CB 28.729 28.729 30.073 -1.344 RESID 43 (E): H 9.102 9.102 9.103 -0.001 RESID 44 (P): HA 4.440 4.440 4.356 0.084 RESID 44 (P): C 178.222 178.222 176.764 1.458 RESID 44 (P): CA 63.298 63.298 63.211 0.087 RESID 44 (P): CB 31.388 31.388 30.774 0.614 RESID 45 (G): N 113.166 113.166 113.879 -0.713 RESID 45 (G): C 173.515 173.515 173.617 -0.102 RESID 45 (G): CA 45.525 45.525 45.098 0.427 RESID 45 (G): H 9.416 9.416 9.760 -0.344 RESID 46 (S): N 114.219 114.219 115.740 -1.521 RESID 46 (S): HA 4.670 4.670 4.966 -0.296 RESID 46 (S): CA 57.103 57.103 55.904 1.199 RESID 46 (S): CB 64.458 64.458 64.310 0.148 RESID 46 (S): H 7.422 7.422 9.093 -1.671 RESID 47 (P): HA 4.287 4.287 4.387 -0.100 RESID 47 (P): C 179.487 179.487 176.981 2.506 RESID 47 (P): CA 65.337 65.337 64.800 0.537 RESID 47 (P): CB 32.339 32.339 31.817 0.522 RESID 48 (A): N 116.941 116.941 122.952 -6.011 RESID 48 (A): HA 3.808 3.808 3.942 -0.134 RESID 48 (A): C 177.063 177.063 179.386 -2.323 RESID 48 (A): CA 55.110 55.110 55.695 -0.585 RESID 48 (A): CB 20.174 20.174 18.234 1.940 RESID 48 (A): H 7.855 7.855 7.692 0.163 RESID 49 (E): N 120.064 120.064 117.390 2.674 RESID 49 (E): HA 3.854 3.854 4.088 -0.234 RESID 49 (E): C 181.038 181.038 178.681 2.357 RESID 49 (E): CA 59.181 59.181 59.241 -0.060 RESID 49 (E): CB 29.670 29.670 29.169 0.501 RESID 49 (E): H 7.732 7.732 8.466 -0.734 RESID 50 (K): N 120.570 120.570 118.060 2.510 RESID 50 (K): HA 3.924 3.924 4.125 -0.201 RESID 50 (K): C 177.580 177.580 177.522 0.058 RESID 50 (K): CA 58.780 58.780 58.262 0.518 RESID 50 (K): CB 31.804 31.804 32.185 -0.381 RESID 50 (K): H 8.156 8.156 7.474 0.682 RESID 51 (A): N 117.482 117.482 118.103 -0.621 RESID 51 (A): HA 4.308 4.308 4.357 -0.049 RESID 51 (A): C 177.509 177.509 176.731 0.778 RESID 51 (A): CA 52.118 52.118 52.466 -0.348 RESID 51 (A): CB 20.195 20.195 19.904 0.291 RESID 51 (A): H 7.730 7.730 7.429 0.301 RESID 52 (G): N 103.549 103.549 105.213 -1.664 RESID 52 (G): C 174.888 174.888 174.422 0.466 RESID 52 (G): CA 45.023 45.023 44.779 0.243 RESID 52 (G): H 7.513 7.513 7.231 0.282 RESID 53 (L): N 120.806 120.806 121.703 -0.897 RESID 53 (L): HA 3.856 3.856 4.506 -0.650 RESID 53 (L): C 174.692 174.692 175.592 -0.900 RESID 53 (L): CA 55.190 55.190 54.338 0.852 RESID 53 (L): CB 42.994 42.994 42.609 0.385 RESID 53 (L): H 7.420 7.420 7.904 -0.484 RESID 54 (L): N 122.726 122.726 124.400 -1.674 RESID 54 (L): HA 4.505 4.505 4.699 -0.194 RESID 54 (L): C 176.350 176.350 175.388 0.962 RESID 54 (L): CA 52.981 52.981 53.442 -0.461 RESID 54 (L): CB 45.564 45.564 46.385 -0.821 RESID 54 (L): H 8.546 8.546 8.559 -0.013 RESID 55 (A): N 122.735 122.735 127.808 -5.073 RESID 55 (A): HA 3.731 3.731 4.361 -0.630 RESID 55 (A): C 179.077 179.077 177.273 1.804 RESID 55 (A): CA 53.000 53.000 53.526 -0.526 RESID 55 (A): CB 17.068 17.068 17.933 -0.865 RESID 55 (A): H 8.551 8.551 8.678 -0.127 RESID 56 (G): N 112.553 112.553 113.739 -1.186 RESID 56 (G): C 174.638 174.638 174.685 -0.047 RESID 56 (G): CA 44.481 44.481 44.879 -0.398 RESID 56 (G): H 9.450 9.450 8.507 0.943 RESID 57 (D): N 121.912 121.912 123.114 -1.202 RESID 57 (D): HA 4.547 4.547 4.586 -0.039 RESID 57 (D): C 174.539 174.539 174.858 -0.319 RESID 57 (D): CA 55.157 55.157 56.581 -1.424 RESID 57 (D): CB 41.484 41.484 41.607 -0.123 RESID 57 (D): H 7.948 7.948 8.001 -0.053 RESID 58 (R): N 122.512 122.512 122.967 -0.455 RESID 58 (R): HA 3.981 3.981 4.672 -0.691 RESID 58 (R): C 175.512 175.512 174.872 0.640 RESID 58 (R): CA 55.169 55.169 55.905 -0.736 RESID 58 (R): CB 32.435 32.435 31.816 0.620 RESID 58 (R): H 8.570 8.570 8.833 -0.263 RESID 59 (L): N 126.506 126.506 128.986 -2.480 RESID 59 (L): HA 4.059 4.059 4.475 -0.416 RESID 59 (L): C 174.420 174.420 175.403 -0.983 RESID 59 (L): CA 55.179 55.179 54.962 0.217 RESID 59 (L): CB 42.475 42.475 41.893 0.582 RESID 59 (L): H 7.917 7.917 8.848 -0.931 RESID 60 (V): N 124.914 124.914 126.762 -1.848 RESID 60 (V): HA 3.910 3.910 3.918 -0.008 RESID 60 (V): CA 63.788 63.788 65.004 -1.216 RESID 60 (V): CB 32.805 32.805 32.588 0.217 RESID 60 (V): H 8.781 8.781 9.099 -0.318 RESID 61 (E): N 112.868 112.868 117.493 -4.625 RESID 61 (E): HA 5.212 5.212 5.078 0.134 RESID 61 (E): C 175.717 175.717 174.596 1.121 RESID 61 (E): CA 54.186 54.186 54.996 -0.810 RESID 61 (E): CB 34.458 34.458 33.945 0.513 RESID 61 (E): H 7.332 7.332 7.658 -0.326 RESID 62 (V): N 118.357 118.357 124.156 -5.799 RESID 62 (V): HA 4.322 4.322 4.487 -0.165 RESID 62 (V): C 175.495 175.495 175.496 -0.001 RESID 62 (V): CA 60.750 60.750 61.395 -0.645 RESID 62 (V): CB 33.376 33.376 33.411 -0.035 RESID 62 (V): H 8.342 8.342 8.576 -0.234 RESID 63 (N): N 129.063 129.063 127.826 1.237 RESID 63 (N): HA 4.179 4.179 4.430 -0.251 RESID 63 (N): C 175.051 175.051 174.790 0.261 RESID 63 (N): CA 53.644 53.644 55.269 -1.625 RESID 63 (N): CB 36.328 36.328 38.303 -1.974 RESID 63 (N): H 9.830 9.830 9.546 0.284 RESID 64 (G): N 103.346 103.346 104.720 -1.374 RESID 64 (G): C 173.276 173.276 172.712 0.564 RESID 64 (G): CA 45.043 45.043 45.041 0.002 RESID 64 (G): H 9.222 9.222 7.536 1.686 RESID 65 (E): N 119.230 119.230 120.633 -1.403 RESID 65 (E): HA 4.489 4.489 4.646 -0.157 RESID 65 (E): C 174.745 174.745 174.784 -0.039 RESID 65 (E): CA 53.691 53.691 53.687 0.004 RESID 65 (E): CB 30.802 30.802 33.024 -2.222 RESID 65 (E): H 7.553 7.553 7.595 -0.042 RESID 66 (N): N 123.478 123.478 125.220 -1.742 RESID 66 (N): HA 4.688 4.688 4.817 -0.129 RESID 66 (N): C 176.144 176.144 175.971 0.173 RESID 66 (N): CA 55.224 55.224 53.530 1.694 RESID 66 (N): CB 39.589 39.589 38.572 1.017 RESID 66 (N): H 8.865 8.865 8.964 -0.099 RESID 67 (V): N 117.695 117.695 120.215 -2.520 RESID 67 (V): HA 4.503 4.503 4.217 0.286 RESID 67 (V): C 177.475 177.475 176.869 0.606 RESID 67 (V): CA 59.756 59.756 62.569 -2.813 RESID 67 (V): CB 31.321 31.321 31.760 -0.439 RESID 67 (V): H 8.210 8.210 8.590 -0.380 RESID 68 (E): N 122.899 122.899 120.881 2.018 RESID 68 (E): HA 3.921 3.921 4.173 -0.252 RESID 68 (E): C 177.348 177.348 176.199 1.149 RESID 68 (E): CA 59.762 59.762 57.564 2.198 RESID 68 (E): CB 31.210 31.210 29.175 2.035 RESID 68 (E): H 8.427 8.427 7.951 0.476 RESID 69 (K): N 113.848 113.848 116.982 -3.134 RESID 69 (K): HA 4.414 4.414 4.485 -0.071 RESID 69 (K): C 176.510 176.510 175.615 0.895 RESID 69 (K): CA 54.675 54.675 55.782 -1.107 RESID 69 (K): CB 31.762 31.762 32.918 -1.156 RESID 69 (K): H 8.576 8.576 7.427 1.149 RESID 70 (E): N 119.980 119.980 119.126 0.854 RESID 70 (E): HA 4.361 4.361 4.588 -0.227 RESID 70 (E): C 176.831 176.831 174.276 2.555 RESID 70 (E): CA 56.329 56.329 53.969 2.360 RESID 70 (E): CB 31.293 31.293 33.453 -2.160 RESID 70 (E): H 6.994 6.994 7.472 -0.478 RESID 71 (T): N 110.696 110.696 108.754 1.942 RESID 71 (T): HA 4.270 4.270 4.927 -0.657 RESID 71 (T): C 174.812 174.812 175.408 -0.596 RESID 71 (T): CA 60.267 60.267 59.617 0.650 RESID 71 (T): CB 71.497 71.497 71.714 -0.217 RESID 71 (T): H 8.675 8.675 8.040 0.635 RESID 72 (H): N 118.876 118.876 120.891 -2.015 RESID 72 (H): HA 3.584 3.584 4.062 -0.478 RESID 72 (H): C 175.802 175.802 176.792 -0.990 RESID 72 (H): CA 60.717 60.717 61.327 -0.610 RESID 72 (H): CB 28.284 28.284 29.783 -1.499 RESID 72 (H): H 9.171 9.171 8.915 0.256 RESID 73 (Q): N 115.563 115.563 118.310 -2.747 RESID 73 (Q): HA 3.769 3.769 4.051 -0.282 RESID 73 (Q): C 179.060 179.060 178.303 0.757 RESID 73 (Q): CA 58.743 58.743 59.272 -0.529 RESID 73 (Q): CB 27.793 27.793 28.212 -0.419 RESID 73 (Q): H 8.666 8.666 8.798 -0.132 RESID 74 (Q): N 119.687 119.687 119.128 0.559 RESID 74 (Q): HA 3.837 3.837 4.090 -0.253 RESID 74 (Q): C 179.309 179.309 179.144 0.165 RESID 74 (Q): CA 58.723 58.723 58.697 0.026 RESID 74 (Q): CB 28.754 28.754 28.968 -0.214 RESID 74 (Q): H 7.614 7.614 7.649 -0.035 RESID 75 (V): N 120.633 120.633 120.876 -0.243 RESID 75 (V): HA 3.324 3.324 3.634 -0.310 RESID 75 (V): C 178.031 178.031 177.762 0.269 RESID 75 (V): CA 67.423 67.423 66.728 0.695 RESID 75 (V): CB 31.069 31.069 31.166 -0.097 RESID 75 (V): H 8.289 8.289 8.452 -0.163 RESID 76 (V): N 118.966 118.966 120.244 -1.278 RESID 76 (V): HA 3.328 3.328 3.458 -0.130 RESID 76 (V): C 178.739 178.739 177.766 0.973 RESID 76 (V): CA 66.859 66.859 67.153 -0.294 RESID 76 (V): CB 30.847 30.847 31.167 -0.320 RESID 76 (V): H 8.364 8.364 8.162 0.202 RESID 77 (S): N 115.158 115.158 115.550 -0.392 RESID 77 (S): HA 3.994 3.994 4.112 -0.118 RESID 77 (S): C 176.849 176.849 176.853 -0.004 RESID 77 (S): CA 62.162 62.162 61.748 0.414 RESID 77 (S): CB 62.232 62.232 62.593 -0.361 RESID 77 (S): H 7.871 7.871 7.956 -0.085 RESID 78 (R): N 121.310 121.310 121.965 -0.655 RESID 78 (R): HA 3.922 3.922 4.051 -0.129 RESID 78 (R): C 179.309 179.309 178.843 0.466 RESID 78 (R): CA 58.749 58.749 58.975 -0.226 RESID 78 (R): CB 30.279 30.279 30.078 0.201 RESID 78 (R): H 7.469 7.469 7.465 0.004 RESID 79 (I): N 119.383 119.383 120.245 -0.862 RESID 79 (I): HA 3.403 3.403 3.711 -0.308 RESID 79 (I): C 178.364 178.364 178.713 -0.349 RESID 79 (I): CA 64.290 64.290 64.698 -0.408 RESID 79 (I): CB 37.224 37.224 37.718 -0.494 RESID 79 (I): H 7.759 7.759 8.412 -0.653 RESID 80 (R): N 119.497 119.497 118.649 0.848 RESID 80 (R): HA 3.978 3.978 4.201 -0.223 RESID 80 (R): C 177.544 177.544 177.451 0.093 RESID 80 (R): CA 58.730 58.730 57.037 1.693 RESID 80 (R): CB 29.828 29.828 29.104 0.724 RESID 80 (R): H 8.407 8.407 8.123 0.284 RESID 81 (A): N 118.814 118.814 119.919 -1.105 RESID 81 (A): HA 4.061 4.061 4.273 -0.212 RESID 81 (A): C 177.473 177.473 177.559 -0.086 RESID 81 (A): CA 52.806 52.806 52.596 0.210 RESID 81 (A): CB 18.604 18.604 18.874 -0.270 RESID 81 (A): H 7.392 7.392 7.471 -0.079 RESID 82 (A): N 121.771 121.771 120.978 0.793 RESID 82 (A): HA 4.310 4.310 4.187 0.123 RESID 82 (A): C 177.384 177.384 177.491 -0.107 RESID 82 (A): CA 51.604 51.604 52.602 -0.999 RESID 82 (A): CB 17.591 17.591 19.517 -1.926 RESID 82 (A): H 7.182 7.182 7.206 -0.024 RESID 83 (L): N 122.357 122.357 123.334 -0.977 RESID 83 (L): HA 3.991 3.991 4.056 -0.065 RESID 83 (L): C 177.366 177.366 177.920 -0.554 RESID 83 (L): CA 56.977 56.977 57.179 -0.202 RESID 83 (L): CB 40.986 40.986 42.204 -1.218 RESID 83 (L): H 8.171 8.171 8.775 -0.604 RESID 84 (N): N 114.897 114.897 112.414 2.483 RESID 84 (N): HA 4.618 4.618 4.787 -0.169 RESID 84 (N): C 173.651 173.651 173.947 -0.296 RESID 84 (N): CA 54.194 54.194 52.892 1.302 RESID 84 (N): CB 39.903 39.903 39.761 0.142 RESID 84 (N): H 8.565 8.565 8.213 0.352 RESID 85 (A): N 124.026 124.026 121.110 2.916 RESID 85 (A): HA 5.071 5.071 5.035 0.036 RESID 85 (A): C 175.751 175.751 174.832 0.919 RESID 85 (A): CA 52.110 52.110 51.619 0.491 RESID 85 (A): CB 21.156 21.156 21.992 -0.836 RESID 85 (A): H 7.808 7.808 7.474 0.334 RESID 86 (V): N 116.130 116.130 120.175 -4.045 RESID 86 (V): HA 4.592 4.592 4.477 0.115 RESID 86 (V): C 171.876 171.876 174.232 -2.356 RESID 86 (V): CA 59.748 59.748 59.373 0.374 RESID 86 (V): CB 34.893 34.893 35.865 -0.972 RESID 86 (V): H 8.432 8.432 8.993 -0.561 RESID 87 (R): N 124.913 124.913 127.676 -2.763 RESID 87 (R): HA 4.998 4.998 4.648 0.350 RESID 87 (R): C 175.316 175.316 175.194 0.122 RESID 87 (R): CA 53.991 53.991 55.127 -1.136 RESID 87 (R): CB 31.805 31.805 30.697 1.108 RESID 87 (R): H 8.255 8.255 8.692 -0.437 RESID 88 (L): N 125.141 125.141 126.195 -1.054 RESID 88 (L): HA 4.950 4.950 4.982 -0.032 RESID 88 (L): C 173.836 173.836 175.252 -1.416 RESID 88 (L): CA 52.381 52.381 53.402 -1.021 RESID 88 (L): CB 43.952 43.952 43.845 0.107 RESID 88 (L): H 9.041 9.041 9.046 -0.005 RESID 89 (L): N 126.927 126.927 128.630 -1.703 RESID 89 (L): HA 5.177 5.177 5.071 0.106 RESID 89 (L): C 175.726 175.726 174.938 0.788 RESID 89 (L): CA 53.709 53.709 53.669 0.040 RESID 89 (L): CB 43.514 43.514 43.630 -0.116 RESID 89 (L): H 8.484 8.484 8.588 -0.104 RESID 90 (V): N 119.770 119.770 123.440 -3.670 RESID 90 (V): HA 5.438 5.438 5.503 -0.065 RESID 90 (V): C 174.157 174.157 173.692 0.465 RESID 90 (V): CA 57.971 57.971 58.866 -0.895 RESID 90 (V): CB 36.856 36.856 35.594 1.262 RESID 90 (V): H 9.001 9.001 8.023 0.978 RESID 91 (V): N 112.698 112.698 119.375 -6.677 RESID 91 (V): HA 4.709 4.709 4.447 0.262 RESID 91 (V): C 173.993 173.993 173.887 0.106 RESID 91 (V): CA 58.983 58.983 59.424 -0.441 RESID 91 (V): CB 35.466 35.466 35.967 -0.501 RESID 91 (V): H 8.011 8.011 8.392 -0.381 RESID 92 (D): N 127.066 127.066 125.584 1.482 RESID 92 (D): HA 5.006 5.006 4.692 0.314 RESID 92 (D): CA 53.078 53.078 53.471 -0.393 RESID 92 (D): CB 39.764 39.764 41.855 -2.091 RESID 92 (D): H 7.878 7.878 8.621 -0.743 RESID 93 (P): HA 4.403 4.403 4.272 0.131 RESID 93 (P): CA 65.864 65.864 65.494 0.370 RESID 93 (P): CB 32.221 32.221 32.035 0.186 RESID 94 (E): N 119.504 119.504 118.489 1.015 RESID 94 (E): HA 4.050 4.050 4.143 -0.093 RESID 94 (E): C 179.182 179.182 178.866 0.316 RESID 94 (E): CA 59.218 59.218 59.467 -0.249 RESID 94 (E): CB 28.950 28.950 29.084 -0.134 RESID 94 (E): H 8.156 8.156 8.141 0.015 RESID 95 (T): N 120.651 120.651 116.951 3.700 RESID 95 (T): HA 3.751 3.751 4.055 -0.304 RESID 95 (T): C 175.888 175.888 176.287 -0.399 RESID 95 (T): CA 65.764 65.764 67.415 -1.651 RESID 95 (T): CB 67.338 67.338 68.530 -1.192 RESID 95 (T): H 8.315 8.315 8.816 -0.501 RESID 96 (D): N 120.554 120.554 122.024 -1.470 RESID 96 (D): HA 4.233 4.233 4.320 -0.087 RESID 96 (D): C 178.275 178.275 178.214 0.061 RESID 96 (D): CA 56.221 56.221 57.737 -1.516 RESID 96 (D): CB 41.038 41.038 40.831 0.207 RESID 96 (D): H 8.381 8.381 8.716 -0.335 RESID 97 (E): N 117.457 117.457 119.538 -2.081 RESID 97 (E): HA 3.865 3.865 3.977 -0.112 RESID 97 (E): C 178.790 178.790 178.966 -0.176 RESID 97 (E): CA 59.209 59.209 59.616 -0.407 RESID 97 (E): CB 29.046 29.046 29.499 -0.453 RESID 97 (E): H 7.727 7.727 7.698 0.029 RESID 98 (Q): N 118.704 118.704 118.655 0.049 RESID 98 (Q): HA 3.974 3.974 4.101 -0.127 RESID 98 (Q): C 178.756 178.756 178.462 0.294 RESID 98 (Q): CA 58.240 58.240 58.425 -0.185 RESID 98 (Q): CB 27.932 27.932 28.542 -0.610 RESID 98 (Q): H 7.733 7.733 7.621 0.112 RESID 99 (L): N 119.242 119.242 121.054 -1.812 RESID 99 (L): HA 3.914 3.914 3.840 0.074 RESID 99 (L): CA 57.719 57.719 57.592 0.127 RESID 99 (L): CB 39.883 39.883 41.728 -1.845 RESID 99 (L): H 8.494 8.494 8.521 -0.027 RESID 100 (Q): N 118.689 118.689 116.990 1.699 RESID 100 (Q): HA 3.964 3.964 4.075 -0.111 RESID 100 (Q): CA 58.634 58.634 58.359 0.275 RESID 100 (Q): CB 27.718 27.718 28.338 -0.620 RESID 100 (Q): H 8.202 8.202 8.451 -0.249 RESID 101 (K): N 120.369 120.369 119.073 1.296 RESID 101 (K): HA 3.934 3.934 4.174 -0.240 RESID 101 (K): CA 58.742 58.742 58.501 0.241 RESID 101 (K): CB 31.861 31.861 31.459 0.402 RESID 101 (K): H 7.783 7.783 7.588 0.195 RESID 102 (L): N 117.862 117.862 119.607 -1.745 RESID 102 (L): HA 4.157 4.157 4.300 -0.143 RESID 102 (L): C 177.526 177.526 177.369 0.157 RESID 102 (L): CA 55.174 55.174 54.761 0.413 RESID 102 (L): CB 42.966 42.966 41.667 1.299 RESID 102 (L): H 7.512 7.512 7.374 0.138 RESID 103 (G): N 108.863 108.863 106.534 2.329 RESID 103 (G): C 174.353 174.353 174.349 0.004 RESID 103 (G): CA 45.565 45.565 45.110 0.455 RESID 103 (G): H 7.851 7.851 7.544 0.307 RESID 104 (V): N 120.506 120.506 121.050 -0.544 RESID 104 (V): HA 3.852 3.852 4.039 -0.187 RESID 104 (V): CA 61.751 61.751 62.023 -0.272 RESID 104 (V): CB 32.824 32.824 32.282 0.542 RESID 104 (V): H 7.726 7.726 7.528 0.198 RESID 105 (Q): N 124.776 124.776 128.019 -3.243 RESID 105 (Q): HA 4.107 4.107 4.462 -0.355 RESID 105 (Q): CA 55.170 55.170 54.925 0.245 RESID 105 (Q): CB 28.783 28.783 27.202 1.581 RESID 105 (Q): H 8.245 8.245 8.868 -0.623 RESID 106 (V): HA 3.461 3.461 3.797 -0.336 RESID 106 (V): C 179.182 179.182 176.745 2.437 RESID 106 (V): CA 64.553 64.553 64.719 -0.166 RESID 106 (V): CB 30.309 30.309 32.082 -1.773 RESID 106 (V): H 8.504 8.504 7.950 0.554 RESID 107 (R): HA 4.240 4.240 4.072 0.168 RESID 108 (E): HA 3.619 3.619 4.381 -0.762 RESID 108 (E): CA 59.746 59.746 56.677 3.069 RESID 108 (E): CB 29.234 29.234 31.333 -2.099 RESID 108 (E): H 8.690 8.690 7.849 0.841 RESID 110 (L): HA 4.042 4.042 3.951 0.091 RESID 110 (L): CA 56.360 56.360 57.685 -1.325 RESID 110 (L): CB 42.120 42.120 41.842 0.278 RESID 111 (L): N 116.974 116.974 116.869 0.105 RESID 111 (L): HA 4.083 4.083 4.280 -0.197 RESID 111 (L): C 177.598 177.598 178.587 -0.989 RESID 111 (L): CA 55.628 55.628 56.687 -1.059 RESID 111 (L): CB 40.977 40.977 41.274 -0.297 RESID 111 (L): H 7.791 7.791 7.176 0.615 RESID 112 (R): N 119.231 119.231 119.990 -0.759 RESID 112 (R): HA 4.152 4.152 4.000 0.152 RESID 112 (R): C 176.246 176.246 177.579 -1.333 RESID 112 (R): CA 56.180 56.180 58.729 -2.549 RESID 112 (R): CB 30.340 30.340 30.469 -0.129 RESID 112 (R): H 7.528 7.528 7.832 -0.303 RESID 113 (A): N 123.896 123.896 120.710 3.186 RESID 113 (A): HA 4.139 4.139 4.145 -0.006 RESID 113 (A): C 177.783 177.783 178.371 -0.588 RESID 113 (A): CA 52.649 52.649 53.804 -1.155 RESID 113 (A): CB 18.618 18.618 19.517 -0.899 RESID 113 (A): H 7.954 7.954 7.448 0.506 RESID 114 (Q): N 118.555 118.555 118.857 -0.302 RESID 114 (Q): HA 4.159 4.159 4.348 -0.189 RESID 114 (Q): C 175.815 175.815 174.920 0.895 RESID 114 (Q): CA 55.551 55.551 54.161 1.390 RESID 114 (Q): CB 29.023 29.023 28.258 0.765 RESID 114 (Q): H 8.121 8.121 7.783 0.338 RESID 115 (E): N 121.589 121.589 124.226 -2.637 RESID 115 (E): HA 4.130 4.130 4.267 -0.137 RESID 115 (E): C 175.637 175.637 176.044 -0.407 RESID 115 (E): CA 55.779 55.779 56.133 -0.354 RESID 115 (E): CB 30.038 30.038 29.123 0.915 RESID 115 (E): H 8.164 8.164 8.489 -0.325 RESID 116 (A): N 126.435 126.435 130.441 -4.006 RESID 116 (A): HA 4.459 4.459 4.477 -0.018 RESID 116 (A): CA 50.094 50.094 49.752 0.342 RESID 116 (A): CB 17.622 17.622 18.727 -1.105 RESID 116 (A): H 8.266 8.266 8.386 -0.120 RESID 117 (P): HA 4.304 4.304 4.502 -0.198 RESID 117 (P): C 177.580 177.580 176.780 0.800 RESID 117 (P): CA 62.789 62.789 62.755 0.034 RESID 117 (P): CB 31.812 31.812 31.062 0.750 RESID 118 (G): N 109.304 109.304 111.215 -1.911 RESID 118 (G): C 173.872 173.872 174.736 -0.864 RESID 118 (G): CA 45.014 45.014 45.672 -0.658 RESID 118 (G): H 8.425 8.425 8.319 0.106 RESID 119 (Q): N 120.070 120.070 118.446 1.624 RESID 119 (Q): HA 4.214 4.214 4.416 -0.202 RESID 119 (Q): C 174.692 174.692 174.754 -0.062 RESID 119 (Q): CA 55.442 55.442 55.515 -0.073 RESID 119 (Q): CB 29.308 29.308 28.937 0.371 RESID 119 (Q): H 8.081 8.081 8.179 -0.098 N HA C CA CB H RESID 6 (D): -1.476 -0.097 ----- 0.871 -1.255 -0.194 RESID 7 (P): ----- -0.029 0.985 -0.811 -0.361 ----- RESID 8 (F): 0.981 -0.216 ----- -0.449 -3.806 0.527 RESID 9 (T): -6.063 -0.184 1.181 -1.460 -0.408 -0.449 RESID 10 (M): -6.259 0.186 -0.462 -4.519 ----- -0.966 RESID 11 (L): ----- 0.527 ----- -2.362 3.682 ----- RESID 12 (P): ----- -0.012 ----- -0.496 -1.570 ----- RESID 13 (R): 1.420 -0.271 -1.327 0.086 -0.169 0.502 RESID 14 (L): 1.834 0.427 -0.683 -1.639 0.493 -0.107 RESID 15 (C): 3.198 -0.018 -1.333 -1.340 2.049 0.061 RESID 16 (C): -0.002 -0.491 -1.625 1.241 -0.001 0.191 RESID 17 (L): 2.279 -0.337 0.583 1.900 -1.140 0.321 RESID 18 (E): 1.260 -0.021 -0.560 -0.085 -0.497 -0.204 RESID 19 (K): -3.682 -0.077 -0.047 1.837 -0.115 -0.318 RESID 20 (G): -2.264 ----- ----- 0.032 ----- -1.600 RESID 21 (P): ----- -0.067 0.412 -0.441 -0.237 ----- RESID 22 (N): -0.168 0.192 0.798 -0.577 -0.210 0.508 RESID 23 (G): -0.753 ----- 1.859 -0.199 ----- 0.073 RESID 24 (Y): -2.074 -0.489 1.073 1.750 0.377 0.181 RESID 25 (G): -0.592 ----- -0.394 0.515 ----- -0.005 RESID 26 (F): -6.107 -0.192 -1.555 -0.672 -0.174 -0.900 RESID 27 (H): -2.310 0.007 0.990 -0.625 0.137 -1.486 RESID 28 (L): 1.398 0.278 1.658 -0.143 -0.287 0.810 RESID 29 (H): -1.580 -0.435 -0.908 1.969 -0.497 0.351 RESID 30 (G): 1.082 ----- -0.628 0.281 ----- -0.509 RESID 31 (E): 2.655 0.236 0.537 -3.210 3.132 0.843 RESID 32 (K): 1.221 -0.418 1.025 1.988 -0.831 -0.006 RESID 33 (G): -0.282 ----- -1.265 -0.277 ----- 0.173 RESID 34 (K): -0.980 0.064 -0.188 -1.145 1.198 0.016 RESID 35 (L): 7.213 -0.386 2.035 0.562 0.285 0.301 RESID 36 (G): 4.733 ----- 0.323 0.638 ----- 0.878 RESID 37 (Q): -3.649 0.069 -0.653 0.271 0.353 0.796 RESID 38 (Y): 0.149 0.202 0.705 -0.846 0.030 -0.422 RESID 39 (I): -1.660 -0.021 -0.684 -1.986 -0.872 0.138 RESID 40 (R): 0.167 -0.408 -0.522 0.089 -1.067 0.040 RESID 41 (L): -3.288 -0.433 -0.677 0.450 -1.075 -0.779 RESID 42 (V): 2.128 -0.452 -0.120 0.550 -1.217 0.179 RESID 43 (E): 0.019 -0.394 ----- 1.118 -1.344 -0.001 RESID 44 (P): ----- 0.084 1.458 0.087 0.614 ----- RESID 45 (G): -0.713 ----- -0.102 0.427 ----- -0.344 RESID 46 (S): -1.521 -0.296 ----- 1.199 0.148 -1.671 RESID 47 (P): ----- -0.100 2.506 0.537 0.522 ----- RESID 48 (A): -6.011 -0.134 -2.323 -0.585 1.940 0.163 RESID 49 (E): 2.674 -0.234 2.357 -0.060 0.501 -0.734 RESID 50 (K): 2.510 -0.201 0.058 0.518 -0.381 0.682 RESID 51 (A): -0.621 -0.049 0.778 -0.348 0.291 0.301 RESID 52 (G): -1.664 ----- 0.466 0.243 ----- 0.282 RESID 53 (L): -0.897 -0.650 -0.900 0.852 0.385 -0.484 RESID 54 (L): -1.674 -0.194 0.962 -0.461 -0.821 -0.013 RESID 55 (A): -5.073 -0.630 1.804 -0.526 -0.865 -0.127 RESID 56 (G): -1.186 ----- -0.047 -0.398 ----- 0.943 RESID 57 (D): -1.202 -0.039 -0.319 -1.424 -0.123 -0.053 RESID 58 (R): -0.455 -0.691 0.640 -0.736 0.620 -0.263 RESID 59 (L): -2.480 -0.416 -0.983 0.217 0.582 -0.931 RESID 60 (V): -1.848 -0.008 ----- -1.216 0.217 -0.318 RESID 61 (E): -4.625 0.134 1.121 -0.810 0.513 -0.326 RESID 62 (V): -5.799 -0.165 -0.001 -0.645 -0.035 -0.234 RESID 63 (N): 1.237 -0.251 0.261 -1.625 -1.974 0.284 RESID 64 (G): -1.374 ----- 0.564 0.002 ----- 1.686 RESID 65 (E): -1.403 -0.157 -0.039 0.004 -2.222 -0.042 RESID 66 (N): -1.742 -0.129 0.173 1.694 1.017 -0.099 RESID 67 (V): -2.520 0.286 0.606 -2.813 -0.439 -0.380 RESID 68 (E): 2.018 -0.252 1.149 2.198 2.035 0.476 RESID 69 (K): -3.134 -0.071 0.895 -1.107 -1.156 1.149 RESID 70 (E): 0.854 -0.227 2.555 2.360 -2.160 -0.478 RESID 71 (T): 1.942 -0.657 -0.596 0.650 -0.217 0.635 RESID 72 (H): -2.015 -0.478 -0.990 -0.610 -1.499 0.256 RESID 73 (Q): -2.747 -0.282 0.757 -0.529 -0.419 -0.132 RESID 74 (Q): 0.559 -0.253 0.165 0.026 -0.214 -0.035 RESID 75 (V): -0.243 -0.310 0.269 0.695 -0.097 -0.163 RESID 76 (V): -1.278 -0.130 0.973 -0.294 -0.320 0.202 RESID 77 (S): -0.392 -0.118 -0.004 0.414 -0.361 -0.085 RESID 78 (R): -0.655 -0.129 0.466 -0.226 0.201 0.004 RESID 79 (I): -0.862 -0.308 -0.349 -0.408 -0.494 -0.653 RESID 80 (R): 0.848 -0.223 0.093 1.693 0.724 0.284 RESID 81 (A): -1.105 -0.212 -0.086 0.210 -0.270 -0.079 RESID 82 (A): 0.793 0.123 -0.107 -0.999 -1.926 -0.024 RESID 83 (L): -0.977 -0.065 -0.554 -0.202 -1.218 -0.604 RESID 84 (N): 2.483 -0.169 -0.296 1.302 0.142 0.352 RESID 85 (A): 2.916 0.036 0.919 0.491 -0.836 0.334 RESID 86 (V): -4.045 0.115 -2.356 0.374 -0.972 -0.561 RESID 87 (R): -2.763 0.350 0.122 -1.136 1.108 -0.437 RESID 88 (L): -1.054 -0.032 -1.416 -1.021 0.107 -0.005 RESID 89 (L): -1.703 0.106 0.788 0.040 -0.116 -0.104 RESID 90 (V): -3.670 -0.065 0.465 -0.895 1.262 0.978 RESID 91 (V): -6.677 0.262 0.106 -0.441 -0.501 -0.381 RESID 92 (D): 1.482 0.314 ----- -0.393 -2.091 -0.743 RESID 93 (P): ----- 0.131 ----- 0.370 0.186 ----- RESID 94 (E): 1.015 -0.093 0.316 -0.249 -0.134 0.015 RESID 95 (T): 3.700 -0.304 -0.399 -1.651 -1.192 -0.501 RESID 96 (D): -1.470 -0.087 0.061 -1.516 0.207 -0.335 RESID 97 (E): -2.081 -0.112 -0.176 -0.407 -0.453 0.029 RESID 98 (Q): 0.049 -0.127 0.294 -0.185 -0.610 0.112 RESID 99 (L): -1.812 0.074 ----- 0.127 -1.845 -0.027 RESID 100 (Q): 1.699 -0.111 ----- 0.275 -0.620 -0.249 RESID 101 (K): 1.296 -0.240 ----- 0.241 0.402 0.195 RESID 102 (L): -1.745 -0.143 0.157 0.413 1.299 0.138 RESID 103 (G): 2.329 ----- 0.004 0.455 ----- 0.307 RESID 104 (V): -0.544 -0.187 ----- -0.272 0.542 0.198 RESID 105 (Q): -3.243 -0.355 ----- 0.245 1.581 -0.623 RESID 106 (V): ----- -0.336 2.437 -0.166 -1.773 0.554 RESID 107 (R): ----- 0.168 ----- ----- ----- ----- RESID 108 (E): ----- -0.762 ----- 3.069 -2.099 0.841 RESID 110 (L): ----- 0.091 ----- -1.325 0.278 ----- RESID 111 (L): 0.105 -0.197 -0.989 -1.059 -0.297 0.615 RESID 112 (R): -0.759 0.152 -1.333 -2.549 -0.129 -0.303 RESID 113 (A): 3.186 -0.006 -0.588 -1.155 -0.899 0.506 RESID 114 (Q): -0.302 -0.189 0.895 1.390 0.765 0.338 RESID 115 (E): -2.637 -0.137 -0.407 -0.354 0.915 -0.325 RESID 116 (A): -4.006 -0.018 ----- 0.342 -1.105 -0.120 RESID 117 (P): ----- -0.198 0.800 0.034 0.750 ----- RESID 118 (G): -1.911 ----- -0.864 -0.658 ----- 0.106 RESID 119 (Q): 1.624 -0.202 -0.062 -0.073 0.371 -0.098 DATA CS_STAT_INFO N RMS: 2.618 ppm Count: 102 Average Difference: 0.750 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 126 Average Difference: 0.088 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 95 Average Difference: -0.137 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 113 Average Difference: 0.143 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 100 Average Difference: 0.183 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 104 Average Difference: 0.008 +/- 0.542 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 123.044 -3.353 RESID 5 (I): HA 4.058 4.058 4.296 -0.238 RESID 5 (I): C 175.649 175.649 175.523 0.126 RESID 5 (I): CA 60.596 60.596 60.813 -0.217 RESID 5 (I): CB 38.674 38.674 39.535 -0.861 RESID 5 (I): H 8.370 8.370 8.111 0.259 RESID 6 (D): N 126.564 126.564 124.149 2.415 RESID 6 (D): HA 4.690 4.690 4.867 -0.177 RESID 6 (D): CA 52.261 52.261 51.570 0.691 RESID 6 (D): CB 40.555 40.555 41.112 -0.557 RESID 6 (D): H 8.373 8.373 8.461 -0.088 RESID 7 (P): HA 4.160 4.160 4.062 0.098 RESID 7 (P): C 176.417 176.417 175.146 1.271 RESID 7 (P): CA 63.051 63.051 63.796 -0.745 RESID 7 (P): CB 31.680 31.680 32.239 -0.559 RESID 8 (F): N 117.858 117.858 112.481 5.377 RESID 8 (F): HA 4.544 4.544 4.619 -0.075 RESID 8 (F): CA 57.253 57.253 57.400 -0.147 RESID 8 (F): CB 38.444 38.444 42.156 -3.712 RESID 8 (F): H 7.974 7.974 7.444 0.530 RESID 9 (T): N 112.459 112.459 116.667 -4.208 RESID 9 (T): HA 4.338 4.338 4.478 -0.140 RESID 9 (T): C 175.888 175.888 173.627 2.261 RESID 9 (T): CA 60.827 60.827 62.462 -1.635 RESID 9 (T): CB 69.387 69.387 69.677 -0.290 RESID 9 (T): H 7.927 7.927 8.327 -0.400 RESID 10 (M): N 121.338 121.338 123.817 -2.479 RESID 10 (M): HA 4.310 4.310 4.748 -0.438 RESID 10 (M): C 174.386 174.386 174.288 0.098 RESID 10 (M): CA 52.415 52.415 54.206 -1.791 RESID 10 (M): H 7.648 7.648 8.081 -0.433 RESID 11 (L): HA 4.690 4.690 4.896 -0.206 RESID 11 (L): CA 52.606 52.606 51.915 0.691 RESID 11 (L): CB 44.079 44.079 40.025 4.054 RESID 12 (P): HA 4.617 4.617 4.731 -0.114 RESID 12 (P): CA 62.265 62.265 62.358 -0.093 RESID 12 (P): CB 31.826 31.826 33.636 -1.810 RESID 13 (R): N 118.005 118.005 118.149 -0.144 RESID 13 (R): HA 4.384 4.384 4.625 -0.241 RESID 13 (R): C 173.498 173.498 175.122 -1.624 RESID 13 (R): CA 54.675 54.675 54.451 0.224 RESID 13 (R): CB 32.565 32.565 32.633 -0.068 RESID 13 (R): H 8.484 8.484 8.223 0.261 RESID 14 (L): N 124.897 124.897 124.466 0.431 RESID 14 (L): HA 4.868 4.868 4.377 0.491 RESID 14 (L): C 176.144 176.144 175.521 0.623 RESID 14 (L): CA 53.047 53.047 54.586 -1.539 RESID 14 (L): CB 42.957 42.957 42.313 0.644 RESID 14 (L): H 8.520 8.520 8.731 -0.211 RESID 15 (C): N 127.167 127.167 128.838 -1.671 RESID 15 (C): HA 4.591 4.591 4.601 -0.010 RESID 15 (C): C 173.408 173.408 173.779 -0.371 RESID 15 (C): CA 57.454 57.454 58.056 -0.602 RESID 15 (C): CB 29.325 29.325 26.544 2.781 RESID 15 (C): H 9.247 9.247 9.053 0.194 RESID 16 (C): N 125.133 125.133 126.301 -1.168 RESID 16 (C): HA 4.736 4.736 5.242 -0.506 RESID 16 (C): C 172.784 172.784 174.490 -1.706 RESID 16 (C): CA 58.040 58.040 58.343 -0.303 RESID 16 (C): CB 27.242 27.242 27.201 0.041 RESID 16 (C): H 9.049 9.049 8.922 0.127 RESID 17 (L): N 124.624 124.624 122.371 2.253 RESID 17 (L): HA 4.652 4.652 4.948 -0.296 RESID 17 (L): C 175.672 175.672 175.127 0.545 RESID 17 (L): CA 55.224 55.224 53.218 2.006 RESID 17 (L): CB 44.042 44.042 44.402 -0.360 RESID 17 (L): H 8.750 8.750 8.235 0.515 RESID 18 (E): N 121.610 121.610 119.847 1.763 RESID 18 (E): HA 4.760 4.760 4.750 0.010 RESID 18 (E): C 175.548 175.548 175.937 -0.389 RESID 18 (E): CA 54.861 54.861 54.895 -0.034 RESID 18 (E): CB 31.312 31.312 31.869 -0.557 RESID 18 (E): H 8.304 8.304 8.528 -0.224 RESID 19 (K): N 123.922 123.922 126.429 -2.507 RESID 19 (K): HA 3.110 3.110 3.725 -0.615 RESID 19 (K): C 176.635 176.635 176.433 0.202 RESID 19 (K): CA 58.488 58.488 56.588 1.900 RESID 19 (K): CB 32.325 32.325 32.679 -0.354 RESID 19 (K): H 8.131 8.131 8.698 -0.567 RESID 20 (G): N 112.282 112.282 114.460 -2.178 RESID 20 (G): CA 44.045 44.045 43.346 0.699 RESID 20 (G): H 6.955 6.955 8.661 -1.706 RESID 21 (P): HA 4.177 4.177 4.358 -0.181 RESID 21 (P): C 177.081 177.081 176.760 0.321 RESID 21 (P): CA 64.322 64.322 64.476 -0.154 RESID 21 (P): CB 31.581 31.581 31.632 -0.051 RESID 22 (N): N 114.637 114.637 116.566 -1.929 RESID 22 (N): HA 4.919 4.919 4.784 0.135 RESID 22 (N): C 175.102 175.102 175.629 -0.527 RESID 22 (N): CA 51.618 51.618 53.160 -1.542 RESID 22 (N): CB 38.930 38.930 38.747 0.183 RESID 22 (N): H 8.462 8.462 8.070 0.392 RESID 23 (G): N 107.193 107.193 108.424 -1.231 RESID 23 (G): C 174.932 174.932 173.591 1.341 RESID 23 (G): CA 44.426 44.426 45.739 -1.313 RESID 23 (G): H 7.499 7.499 8.106 -0.607 RESID 24 (Y): N 119.910 119.910 123.491 -3.581 RESID 24 (Y): HA 4.309 4.309 4.845 -0.536 RESID 24 (Y): C 177.188 177.188 175.870 1.318 RESID 24 (Y): CA 60.745 60.745 57.485 3.260 RESID 24 (Y): CB 40.447 40.447 40.594 -0.147 RESID 24 (Y): H 8.894 8.894 8.396 0.498 RESID 25 (G): N 104.016 104.016 105.780 -1.764 RESID 25 (G): C 173.020 173.020 173.205 -0.185 RESID 25 (G): CA 45.521 45.521 45.425 0.096 RESID 25 (G): H 8.394 8.394 8.384 0.010 RESID 26 (F): N 110.891 110.891 116.131 -5.240 RESID 26 (F): HA 5.639 5.639 5.693 -0.054 RESID 26 (F): C 172.250 172.250 173.661 -1.411 RESID 26 (F): CA 54.106 54.106 55.020 -0.914 RESID 26 (F): CB 41.690 41.690 42.256 -0.566 RESID 26 (F): H 6.711 6.711 7.474 -0.763 RESID 27 (H): N 118.261 118.261 118.876 -0.615 RESID 27 (H): HA 4.784 4.784 4.827 -0.043 RESID 27 (H): C 174.659 174.659 173.570 1.089 RESID 27 (H): CA 54.557 54.557 55.203 -0.646 RESID 27 (H): CB 32.844 32.844 33.725 -0.881 RESID 27 (H): H 7.964 7.964 9.264 -1.300 RESID 28 (L): N 125.694 125.694 124.319 1.375 RESID 28 (L): HA 5.485 5.485 5.289 0.196 RESID 28 (L): C 176.849 176.849 175.634 1.215 RESID 28 (L): CA 53.663 53.663 53.516 0.147 RESID 28 (L): CB 45.031 45.031 45.665 -0.634 RESID 28 (L): H 9.554 9.554 8.732 0.822 RESID 29 (H): N 119.263 119.263 119.272 -0.009 RESID 29 (H): HA 4.761 4.761 5.188 -0.427 RESID 29 (H): C 173.447 173.447 173.831 -0.384 RESID 29 (H): CA 55.791 55.791 53.899 1.892 RESID 29 (H): CB 32.836 32.836 33.343 -0.506 RESID 29 (H): H 9.625 9.625 9.605 0.020 RESID 30 (G): N 110.254 110.254 109.799 0.455 RESID 30 (G): C 172.917 172.917 174.332 -1.415 RESID 30 (G): CA 43.983 43.983 44.311 -0.328 RESID 30 (G): H 8.403 8.403 8.666 -0.263 RESID 31 (E): N 119.753 119.753 123.145 -3.392 RESID 31 (E): HA 4.283 4.283 4.296 -0.013 RESID 31 (E): C 175.939 175.939 176.428 -0.489 RESID 31 (E): CA 54.431 54.431 55.898 -1.467 RESID 31 (E): CB 32.343 32.343 30.883 1.460 RESID 31 (E): H 9.060 9.060 8.599 0.461 RESID 32 (K): N 124.046 124.046 122.746 1.300 RESID 32 (K): HA 3.914 3.914 4.085 -0.171 RESID 32 (K): C 177.776 177.776 177.324 0.452 RESID 32 (K): CA 57.714 57.714 57.554 0.160 RESID 32 (K): CB 31.831 31.831 32.233 -0.402 RESID 32 (K): H 8.424 8.424 8.549 -0.125 RESID 33 (G): N 113.177 113.177 114.509 -1.332 RESID 33 (G): C 173.408 173.408 173.526 -0.118 RESID 33 (G): CA 45.033 45.033 45.192 -0.159 RESID 33 (G): H 8.856 8.856 8.922 -0.066 RESID 34 (K): N 118.719 118.719 118.616 0.103 RESID 34 (K): HA 4.640 4.640 4.733 -0.093 RESID 34 (K): C 176.528 176.528 174.956 1.572 RESID 34 (K): CA 54.557 54.557 54.958 -0.401 RESID 34 (K): CB 34.863 34.863 33.884 0.979 RESID 34 (K): H 7.790 7.790 7.951 -0.161 RESID 35 (L): N 124.084 124.084 114.997 9.087 RESID 35 (L): HA 4.485 4.485 4.840 -0.355 RESID 35 (L): C 177.646 177.646 176.754 0.892 RESID 35 (L): CA 54.662 54.662 54.844 -0.182 RESID 35 (L): CB 42.676 42.676 43.897 -1.221 RESID 35 (L): H 8.759 8.759 8.623 0.136 RESID 36 (G): N 110.962 110.962 106.469 4.493 RESID 36 (G): C 173.070 173.070 172.636 0.434 RESID 36 (G): CA 44.526 44.526 43.498 1.028 RESID 36 (G): H 8.533 8.533 7.505 1.028 RESID 37 (Q): N 117.136 117.136 117.236 -0.100 RESID 37 (Q): HA 4.489 4.489 4.647 -0.158 RESID 37 (Q): C 173.925 173.925 174.766 -0.841 RESID 37 (Q): CA 53.806 53.806 54.374 -0.568 RESID 37 (Q): CB 31.843 31.843 32.357 -0.514 RESID 37 (Q): H 8.885 8.885 7.947 0.938 RESID 38 (Y): N 119.053 119.053 118.353 0.700 RESID 38 (Y): HA 5.195 5.195 5.101 0.094 RESID 38 (Y): C 176.110 176.110 175.472 0.638 RESID 38 (Y): CA 55.230 55.230 56.340 -1.110 RESID 38 (Y): CB 41.982 41.982 42.308 -0.326 RESID 38 (Y): H 8.719 8.719 8.940 -0.221 RESID 39 (I): N 120.624 120.624 122.206 -1.582 RESID 39 (I): HA 4.250 4.250 4.516 -0.266 RESID 39 (I): C 175.797 175.797 176.804 -1.007 RESID 39 (I): CA 60.231 60.231 62.093 -1.862 RESID 39 (I): CB 35.394 35.394 36.565 -1.171 RESID 39 (I): H 9.208 9.208 8.735 0.473 RESID 40 (R): N 130.372 130.372 128.948 1.424 RESID 40 (R): HA 4.087 4.087 4.147 -0.060 RESID 40 (R): C 174.846 174.846 175.732 -0.886 RESID 40 (R): CA 56.610 56.610 56.324 0.286 RESID 40 (R): CB 31.315 31.315 32.063 -0.748 RESID 40 (R): H 9.240 9.240 9.234 0.006 RESID 41 (L): N 116.642 116.642 117.947 -1.305 RESID 41 (L): HA 4.358 4.358 4.694 -0.336 RESID 41 (L): C 173.658 173.658 174.450 -0.792 RESID 41 (L): CA 54.685 54.685 55.228 -0.543 RESID 41 (L): CB 45.215 45.215 46.054 -0.839 RESID 41 (L): H 7.130 7.130 7.837 -0.707 RESID 42 (V): N 125.934 125.934 121.902 4.032 RESID 42 (V): HA 4.355 4.355 4.955 -0.600 RESID 42 (V): C 175.548 175.548 175.687 -0.139 RESID 42 (V): CA 61.253 61.253 60.540 0.713 RESID 42 (V): CB 33.223 33.223 33.851 -0.628 RESID 42 (V): H 8.731 8.731 8.410 0.321 RESID 43 (E): N 128.285 128.285 127.735 0.550 RESID 43 (E): HA 4.321 4.321 4.709 -0.388 RESID 43 (E): CA 54.660 54.660 53.506 1.154 RESID 43 (E): CB 28.729 28.729 29.757 -1.028 RESID 43 (E): H 9.102 9.102 9.125 -0.023 RESID 44 (P): HA 4.440 4.440 4.180 0.260 RESID 44 (P): C 178.222 178.222 177.073 1.149 RESID 44 (P): CA 63.298 63.298 63.670 -0.372 RESID 44 (P): CB 31.388 31.388 30.967 0.421 RESID 45 (G): N 113.166 113.166 114.466 -1.300 RESID 45 (G): C 173.515 173.515 173.634 -0.119 RESID 45 (G): CA 45.525 45.525 45.085 0.440 RESID 45 (G): H 9.416 9.416 9.188 0.228 RESID 46 (S): N 114.219 114.219 116.196 -1.977 RESID 46 (S): HA 4.670 4.670 5.077 -0.407 RESID 46 (S): CA 57.103 57.103 55.581 1.522 RESID 46 (S): CB 64.458 64.458 64.298 0.160 RESID 46 (S): H 7.422 7.422 8.164 -0.742 RESID 47 (P): HA 4.287 4.287 4.675 -0.388 RESID 47 (P): C 179.487 179.487 177.124 2.363 RESID 47 (P): CA 65.337 65.337 64.427 0.910 RESID 47 (P): CB 32.339 32.339 32.433 -0.094 RESID 48 (A): N 116.941 116.941 122.470 -5.529 RESID 48 (A): HA 3.808 3.808 4.107 -0.299 RESID 48 (A): C 177.063 177.063 179.036 -1.973 RESID 48 (A): CA 55.110 55.110 55.143 -0.033 RESID 48 (A): CB 20.174 20.174 18.972 1.202 RESID 48 (A): H 7.855 7.855 7.586 0.269 RESID 49 (E): N 120.064 120.064 117.423 2.641 RESID 49 (E): HA 3.854 3.854 4.341 -0.487 RESID 49 (E): C 181.038 181.038 178.453 2.585 RESID 49 (E): CA 59.181 59.181 58.521 0.660 RESID 49 (E): CB 29.670 29.670 28.904 0.766 RESID 49 (E): H 7.732 7.732 7.856 -0.124 RESID 50 (K): N 120.570 120.570 119.317 1.253 RESID 50 (K): HA 3.924 3.924 4.067 -0.143 RESID 50 (K): C 177.580 177.580 177.597 -0.017 RESID 50 (K): CA 58.780 58.780 58.752 0.028 RESID 50 (K): CB 31.804 31.804 32.190 -0.386 RESID 50 (K): H 8.156 8.156 8.215 -0.059 RESID 51 (A): N 117.482 117.482 116.789 0.693 RESID 51 (A): HA 4.308 4.308 4.242 0.066 RESID 51 (A): C 177.509 177.509 176.986 0.523 RESID 51 (A): CA 52.118 52.118 52.727 -0.609 RESID 51 (A): CB 20.195 20.195 19.479 0.716 RESID 51 (A): H 7.730 7.730 7.411 0.319 RESID 52 (G): N 103.549 103.549 104.754 -1.205 RESID 52 (G): C 174.888 174.888 174.486 0.402 RESID 52 (G): CA 45.023 45.023 44.628 0.395 RESID 52 (G): H 7.513 7.513 7.556 -0.043 RESID 53 (L): N 120.806 120.806 122.248 -1.442 RESID 53 (L): HA 3.856 3.856 4.296 -0.440 RESID 53 (L): C 174.692 174.692 175.463 -0.771 RESID 53 (L): CA 55.190 55.190 55.635 -0.445 RESID 53 (L): CB 42.994 42.994 42.247 0.747 RESID 53 (L): H 7.420 7.420 7.836 -0.416 RESID 54 (L): N 122.726 122.726 124.898 -2.172 RESID 54 (L): HA 4.505 4.505 4.669 -0.164 RESID 54 (L): C 176.350 176.350 175.382 0.968 RESID 54 (L): CA 52.981 52.981 53.406 -0.425 RESID 54 (L): CB 45.564 45.564 46.276 -0.712 RESID 54 (L): H 8.546 8.546 7.684 0.862 RESID 55 (A): N 122.735 122.735 126.515 -3.780 RESID 55 (A): HA 3.731 3.731 4.367 -0.636 RESID 55 (A): C 179.077 179.077 177.323 1.754 RESID 55 (A): CA 53.000 53.000 53.202 -0.202 RESID 55 (A): CB 17.068 17.068 17.782 -0.714 RESID 55 (A): H 8.551 8.551 8.650 -0.099 RESID 56 (G): N 112.553 112.553 112.439 0.114 RESID 56 (G): C 174.638 174.638 174.258 0.380 RESID 56 (G): CA 44.481 44.481 45.032 -0.551 RESID 56 (G): H 9.450 9.450 8.286 1.164 RESID 57 (D): N 121.912 121.912 123.983 -2.071 RESID 57 (D): HA 4.547 4.547 4.542 0.005 RESID 57 (D): C 174.539 174.539 174.771 -0.232 RESID 57 (D): CA 55.157 55.157 56.535 -1.378 RESID 57 (D): CB 41.484 41.484 41.398 0.086 RESID 57 (D): H 7.948 7.948 8.053 -0.105 RESID 58 (R): N 122.512 122.512 124.205 -1.693 RESID 58 (R): HA 3.981 3.981 4.571 -0.590 RESID 58 (R): C 175.512 175.512 174.975 0.537 RESID 58 (R): CA 55.169 55.169 55.940 -0.771 RESID 58 (R): CB 32.435 32.435 31.814 0.621 RESID 58 (R): H 8.570 8.570 8.833 -0.263 RESID 59 (L): N 126.506 126.506 128.407 -1.901 RESID 59 (L): HA 4.059 4.059 4.437 -0.378 RESID 59 (L): C 174.420 174.420 175.210 -0.790 RESID 59 (L): CA 55.179 55.179 55.054 0.124 RESID 59 (L): CB 42.475 42.475 42.408 0.067 RESID 59 (L): H 7.917 7.917 8.476 -0.559 RESID 60 (V): N 124.914 124.914 126.007 -1.093 RESID 60 (V): HA 3.910 3.910 3.992 -0.082 RESID 60 (V): CA 63.788 63.788 63.763 0.025 RESID 60 (V): CB 32.805 32.805 32.817 -0.012 RESID 60 (V): H 8.781 8.781 9.149 -0.368 RESID 61 (E): N 112.868 112.868 118.706 -5.838 RESID 61 (E): HA 5.212 5.212 5.134 0.078 RESID 61 (E): C 175.717 175.717 174.207 1.510 RESID 61 (E): CA 54.186 54.186 54.886 -0.700 RESID 61 (E): CB 34.458 34.458 34.152 0.306 RESID 61 (E): H 7.332 7.332 7.834 -0.502 RESID 62 (V): N 118.357 118.357 123.816 -5.459 RESID 62 (V): HA 4.322 4.322 4.490 -0.168 RESID 62 (V): C 175.495 175.495 175.755 -0.260 RESID 62 (V): CA 60.750 60.750 60.571 0.179 RESID 62 (V): CB 33.376 33.376 33.820 -0.444 RESID 62 (V): H 8.342 8.342 8.894 -0.552 RESID 63 (N): N 129.063 129.063 127.772 1.291 RESID 63 (N): HA 4.179 4.179 4.304 -0.125 RESID 63 (N): C 175.051 175.051 175.821 -0.770 RESID 63 (N): CA 53.644 53.644 54.445 -0.801 RESID 63 (N): CB 36.328 36.328 37.502 -1.174 RESID 63 (N): H 9.830 9.830 9.545 0.285 RESID 64 (G): N 103.346 103.346 104.413 -1.067 RESID 64 (G): C 173.276 173.276 173.227 0.049 RESID 64 (G): CA 45.043 45.043 45.400 -0.357 RESID 64 (G): H 9.222 9.222 8.997 0.225 RESID 65 (E): N 119.230 119.230 119.553 -0.323 RESID 65 (E): HA 4.489 4.489 4.575 -0.086 RESID 65 (E): C 174.745 174.745 174.829 -0.084 RESID 65 (E): CA 53.691 53.691 53.099 0.593 RESID 65 (E): CB 30.802 30.802 32.508 -1.706 RESID 65 (E): H 7.553 7.553 7.469 0.084 RESID 66 (N): N 123.478 123.478 125.260 -1.782 RESID 66 (N): HA 4.688 4.688 4.664 0.024 RESID 66 (N): C 176.144 176.144 175.391 0.753 RESID 66 (N): CA 55.224 55.224 54.197 1.027 RESID 66 (N): CB 39.589 39.589 38.471 1.118 RESID 66 (N): H 8.865 8.865 8.893 -0.028 RESID 67 (V): N 117.695 117.695 119.001 -1.306 RESID 67 (V): HA 4.503 4.503 4.618 -0.115 RESID 67 (V): C 177.475 177.475 176.877 0.598 RESID 67 (V): CA 59.756 59.756 60.472 -0.716 RESID 67 (V): CB 31.321 31.321 31.962 -0.641 RESID 67 (V): H 8.210 8.210 8.401 -0.191 RESID 68 (E): N 122.899 122.899 121.621 1.278 RESID 68 (E): HA 3.921 3.921 4.050 -0.129 RESID 68 (E): C 177.348 177.348 176.561 0.787 RESID 68 (E): CA 59.762 59.762 59.171 0.591 RESID 68 (E): CB 31.210 31.210 29.961 1.249 RESID 68 (E): H 8.427 8.427 7.796 0.631 RESID 69 (K): N 113.848 113.848 112.408 1.440 RESID 69 (K): HA 4.414 4.414 4.760 -0.346 RESID 69 (K): C 176.510 176.510 175.605 0.905 RESID 69 (K): CA 54.675 54.675 55.547 -0.872 RESID 69 (K): CB 31.762 31.762 32.034 -0.272 RESID 69 (K): H 8.576 8.576 7.878 0.698 RESID 70 (E): N 119.980 119.980 120.883 -0.903 RESID 70 (E): HA 4.361 4.361 4.631 -0.270 RESID 70 (E): C 176.831 176.831 175.795 1.036 RESID 70 (E): CA 56.329 56.329 54.676 1.653 RESID 70 (E): CB 31.293 31.293 32.947 -1.654 RESID 70 (E): H 6.994 6.994 7.556 -0.562 RESID 71 (T): N 110.696 110.696 110.828 -0.132 RESID 71 (T): HA 4.270 4.270 4.755 -0.485 RESID 71 (T): C 174.812 174.812 175.139 -0.327 RESID 71 (T): CA 60.267 60.267 59.391 0.876 RESID 71 (T): CB 71.497 71.497 72.047 -0.550 RESID 71 (T): H 8.675 8.675 8.153 0.522 RESID 72 (H): N 118.876 118.876 121.027 -2.151 RESID 72 (H): HA 3.584 3.584 4.159 -0.575 RESID 72 (H): C 175.802 175.802 177.301 -1.499 RESID 72 (H): CA 60.717 60.717 60.804 -0.087 RESID 72 (H): CB 28.284 28.284 29.827 -1.543 RESID 72 (H): H 9.171 9.171 8.752 0.419 RESID 73 (Q): N 115.563 115.563 117.842 -2.279 RESID 73 (Q): HA 3.769 3.769 4.085 -0.316 RESID 73 (Q): C 179.060 179.060 178.516 0.544 RESID 73 (Q): CA 58.743 58.743 59.404 -0.661 RESID 73 (Q): CB 27.793 27.793 28.356 -0.563 RESID 73 (Q): H 8.666 8.666 8.756 -0.090 RESID 74 (Q): N 119.687 119.687 119.187 0.500 RESID 74 (Q): HA 3.837 3.837 4.046 -0.209 RESID 74 (Q): C 179.309 179.309 178.904 0.405 RESID 74 (Q): CA 58.723 58.723 58.860 -0.137 RESID 74 (Q): CB 28.754 28.754 28.979 -0.225 RESID 74 (Q): H 7.614 7.614 7.811 -0.197 RESID 75 (V): N 120.633 120.633 120.227 0.406 RESID 75 (V): HA 3.324 3.324 3.607 -0.283 RESID 75 (V): C 178.031 178.031 178.040 -0.009 RESID 75 (V): CA 67.423 67.423 66.450 0.973 RESID 75 (V): CB 31.069 31.069 31.596 -0.527 RESID 75 (V): H 8.289 8.289 7.915 0.374 RESID 76 (V): N 118.966 118.966 119.794 -0.828 RESID 76 (V): HA 3.328 3.328 3.445 -0.117 RESID 76 (V): C 178.739 178.739 178.025 0.714 RESID 76 (V): CA 66.859 66.859 66.988 -0.129 RESID 76 (V): CB 30.847 30.847 31.374 -0.527 RESID 76 (V): H 8.364 8.364 8.145 0.219 RESID 77 (S): N 115.158 115.158 114.990 0.168 RESID 77 (S): HA 3.994 3.994 4.142 -0.148 RESID 77 (S): C 176.849 176.849 176.998 -0.149 RESID 77 (S): CA 62.162 62.162 61.916 0.245 RESID 77 (S): CB 62.232 62.232 62.947 -0.715 RESID 77 (S): H 7.871 7.871 7.877 -0.006 RESID 78 (R): N 121.310 121.310 121.771 -0.461 RESID 78 (R): HA 3.922 3.922 4.131 -0.209 RESID 78 (R): C 179.309 179.309 179.381 -0.072 RESID 78 (R): CA 58.749 58.749 58.850 -0.101 RESID 78 (R): CB 30.279 30.279 30.020 0.259 RESID 78 (R): H 7.469 7.469 7.353 0.116 RESID 79 (I): N 119.383 119.383 120.842 -1.459 RESID 79 (I): HA 3.403 3.403 3.750 -0.347 RESID 79 (I): C 178.364 178.364 178.169 0.195 RESID 79 (I): CA 64.290 64.290 64.695 -0.405 RESID 79 (I): CB 37.224 37.224 37.525 -0.301 RESID 79 (I): H 7.759 7.759 8.351 -0.592 RESID 80 (R): N 119.497 119.497 118.123 1.374 RESID 80 (R): HA 3.978 3.978 4.180 -0.202 RESID 80 (R): C 177.544 177.544 176.966 0.578 RESID 80 (R): CA 58.730 58.730 56.826 1.904 RESID 80 (R): CB 29.828 29.828 29.055 0.773 RESID 80 (R): H 8.407 8.407 7.744 0.663 RESID 81 (A): N 118.814 118.814 119.890 -1.076 RESID 81 (A): HA 4.061 4.061 4.306 -0.245 RESID 81 (A): C 177.473 177.473 177.197 0.276 RESID 81 (A): CA 52.806 52.806 52.381 0.425 RESID 81 (A): CB 18.604 18.604 19.042 -0.438 RESID 81 (A): H 7.392 7.392 7.406 -0.014 RESID 82 (A): N 121.771 121.771 121.297 0.474 RESID 82 (A): HA 4.310 4.310 4.419 -0.109 RESID 82 (A): C 177.384 177.384 176.824 0.560 RESID 82 (A): CA 51.604 51.604 51.610 -0.006 RESID 82 (A): CB 17.591 17.591 19.537 -1.946 RESID 82 (A): H 7.182 7.182 7.228 -0.046 RESID 83 (L): N 122.357 122.357 123.621 -1.264 RESID 83 (L): HA 3.991 3.991 4.150 -0.159 RESID 83 (L): C 177.366 177.366 177.900 -0.534 RESID 83 (L): CA 56.977 56.977 56.977 -0.000 RESID 83 (L): CB 40.986 40.986 42.443 -1.457 RESID 83 (L): H 8.171 8.171 8.562 -0.391 RESID 84 (N): N 114.897 114.897 114.212 0.685 RESID 84 (N): HA 4.618 4.618 4.781 -0.163 RESID 84 (N): C 173.651 173.651 173.789 -0.138 RESID 84 (N): CA 54.194 54.194 53.177 1.017 RESID 84 (N): CB 39.903 39.903 39.647 0.256 RESID 84 (N): H 8.565 8.565 8.396 0.169 RESID 85 (A): N 124.026 124.026 121.377 2.649 RESID 85 (A): HA 5.071 5.071 5.007 0.064 RESID 85 (A): C 175.751 175.751 174.736 1.015 RESID 85 (A): CA 52.110 52.110 51.451 0.659 RESID 85 (A): CB 21.156 21.156 22.179 -1.023 RESID 85 (A): H 7.808 7.808 7.533 0.275 RESID 86 (V): N 116.130 116.130 119.985 -3.855 RESID 86 (V): HA 4.592 4.592 4.426 0.166 RESID 86 (V): C 171.876 171.876 173.928 -2.052 RESID 86 (V): CA 59.748 59.748 59.545 0.203 RESID 86 (V): CB 34.893 34.893 35.763 -0.870 RESID 86 (V): H 8.432 8.432 9.002 -0.570 RESID 87 (R): N 124.913 124.913 127.445 -2.532 RESID 87 (R): HA 4.998 4.998 4.599 0.399 RESID 87 (R): C 175.316 175.316 174.987 0.329 RESID 87 (R): CA 53.991 53.991 55.369 -1.378 RESID 87 (R): CB 31.805 31.805 30.758 1.047 RESID 87 (R): H 8.255 8.255 8.671 -0.416 RESID 88 (L): N 125.141 125.141 125.086 0.055 RESID 88 (L): HA 4.950 4.950 4.847 0.103 RESID 88 (L): C 173.836 173.836 174.908 -1.072 RESID 88 (L): CA 52.381 52.381 53.425 -1.044 RESID 88 (L): CB 43.952 43.952 44.872 -0.920 RESID 88 (L): H 9.041 9.041 8.933 0.108 RESID 89 (L): N 126.927 126.927 127.221 -0.294 RESID 89 (L): HA 5.177 5.177 4.750 0.427 RESID 89 (L): C 175.726 175.726 174.935 0.791 RESID 89 (L): CA 53.709 53.709 53.703 0.006 RESID 89 (L): CB 43.514 43.514 43.929 -0.415 RESID 89 (L): H 8.484 8.484 8.610 -0.126 RESID 90 (V): N 119.770 119.770 121.704 -1.934 RESID 90 (V): HA 5.438 5.438 5.318 0.120 RESID 90 (V): C 174.157 174.157 173.593 0.564 RESID 90 (V): CA 57.971 57.971 58.967 -0.996 RESID 90 (V): CB 36.856 36.856 35.284 1.572 RESID 90 (V): H 9.001 9.001 7.765 1.236 RESID 91 (V): N 112.698 112.698 119.603 -6.905 RESID 91 (V): HA 4.709 4.709 4.487 0.222 RESID 91 (V): C 173.993 173.993 173.638 0.355 RESID 91 (V): CA 58.983 58.983 59.221 -0.238 RESID 91 (V): CB 35.466 35.466 35.842 -0.376 RESID 91 (V): H 8.011 8.011 8.462 -0.451 RESID 92 (D): N 127.066 127.066 126.707 0.359 RESID 92 (D): HA 5.006 5.006 4.715 0.291 RESID 92 (D): CA 53.078 53.078 52.929 0.149 RESID 92 (D): CB 39.764 39.764 41.724 -1.960 RESID 92 (D): H 7.878 7.878 8.811 -0.933 RESID 93 (P): HA 4.403 4.403 4.271 0.132 RESID 93 (P): CA 65.864 65.864 65.424 0.440 RESID 93 (P): CB 32.221 32.221 32.011 0.210 RESID 94 (E): N 119.504 119.504 118.114 1.390 RESID 94 (E): HA 4.050 4.050 4.195 -0.145 RESID 94 (E): C 179.182 179.182 179.075 0.107 RESID 94 (E): CA 59.218 59.218 59.512 -0.294 RESID 94 (E): CB 28.950 28.950 28.884 0.066 RESID 94 (E): H 8.156 8.156 8.050 0.106 RESID 95 (T): N 120.651 120.651 116.577 4.074 RESID 95 (T): HA 3.751 3.751 4.101 -0.350 RESID 95 (T): C 175.888 175.888 176.430 -0.542 RESID 95 (T): CA 65.764 65.764 66.844 -1.079 RESID 95 (T): CB 67.338 67.338 68.323 -0.985 RESID 95 (T): H 8.315 8.315 8.853 -0.538 RESID 96 (D): N 120.554 120.554 122.386 -1.832 RESID 96 (D): HA 4.233 4.233 4.292 -0.059 RESID 96 (D): C 178.275 178.275 178.265 0.010 RESID 96 (D): CA 56.221 56.221 57.880 -1.659 RESID 96 (D): CB 41.038 41.038 40.798 0.240 RESID 96 (D): H 8.381 8.381 8.739 -0.358 RESID 97 (E): N 117.457 117.457 118.720 -1.263 RESID 97 (E): HA 3.865 3.865 3.984 -0.119 RESID 97 (E): C 178.790 178.790 179.038 -0.248 RESID 97 (E): CA 59.209 59.209 59.338 -0.129 RESID 97 (E): CB 29.046 29.046 29.425 -0.379 RESID 97 (E): H 7.727 7.727 7.760 -0.033 RESID 98 (Q): N 118.704 118.704 118.254 0.450 RESID 98 (Q): HA 3.974 3.974 4.149 -0.175 RESID 98 (Q): C 178.756 178.756 178.607 0.149 RESID 98 (Q): CA 58.240 58.240 58.381 -0.141 RESID 98 (Q): CB 27.932 27.932 28.531 -0.599 RESID 98 (Q): H 7.733 7.733 7.492 0.241 RESID 99 (L): N 119.242 119.242 120.327 -1.085 RESID 99 (L): HA 3.914 3.914 3.926 -0.012 RESID 99 (L): CA 57.719 57.719 57.193 0.526 RESID 99 (L): CB 39.883 39.883 41.791 -1.907 RESID 99 (L): H 8.494 8.494 8.385 0.109 RESID 100 (Q): N 118.689 118.689 118.033 0.656 RESID 100 (Q): HA 3.964 3.964 4.030 -0.066 RESID 100 (Q): CA 58.634 58.634 58.747 -0.113 RESID 100 (Q): CB 27.718 27.718 28.804 -1.086 RESID 100 (Q): H 8.202 8.202 8.044 0.158 RESID 101 (K): N 120.369 120.369 118.997 1.372 RESID 101 (K): HA 3.934 3.934 4.116 -0.182 RESID 101 (K): CA 58.742 58.742 58.592 0.150 RESID 101 (K): CB 31.861 31.861 31.779 0.082 RESID 101 (K): H 7.783 7.783 7.636 0.147 RESID 102 (L): N 117.862 117.862 119.566 -1.704 RESID 102 (L): HA 4.157 4.157 4.192 -0.035 RESID 102 (L): C 177.526 177.526 177.857 -0.331 RESID 102 (L): CA 55.174 55.174 55.294 -0.120 RESID 102 (L): CB 42.966 42.966 42.124 0.842 RESID 102 (L): H 7.512 7.512 7.506 0.006 RESID 103 (G): N 108.863 108.863 105.909 2.954 RESID 103 (G): C 174.353 174.353 174.120 0.233 RESID 103 (G): CA 45.565 45.565 44.659 0.906 RESID 103 (G): H 7.851 7.851 7.784 0.067 RESID 104 (V): N 120.506 120.506 120.658 -0.152 RESID 104 (V): HA 3.852 3.852 4.236 -0.384 RESID 104 (V): CA 61.751 61.751 61.008 0.743 RESID 104 (V): CB 32.824 32.824 32.790 0.034 RESID 104 (V): H 7.726 7.726 7.460 0.266 RESID 105 (Q): N 124.776 124.776 127.500 -2.724 RESID 105 (Q): HA 4.107 4.107 4.417 -0.310 RESID 105 (Q): CA 55.170 55.170 55.212 -0.042 RESID 105 (Q): CB 28.783 28.783 27.294 1.488 RESID 105 (Q): H 8.245 8.245 8.865 -0.620 RESID 106 (V): HA 3.461 3.461 3.707 -0.246 RESID 106 (V): C 179.182 179.182 177.056 2.126 RESID 106 (V): CA 64.553 64.553 64.940 -0.387 RESID 106 (V): CB 30.309 30.309 31.846 -1.537 RESID 106 (V): H 8.504 8.504 8.006 0.498 RESID 107 (R): HA 4.240 4.240 4.062 0.178 RESID 108 (E): HA 3.619 3.619 4.359 -0.740 RESID 108 (E): CA 59.746 59.746 57.329 2.417 RESID 108 (E): CB 29.234 29.234 30.940 -1.706 RESID 108 (E): H 8.690 8.690 7.862 0.828 RESID 110 (L): HA 4.042 4.042 4.401 -0.359 RESID 110 (L): CA 56.360 56.360 56.966 -0.606 RESID 110 (L): CB 42.120 42.120 41.965 0.155 RESID 111 (L): N 116.974 116.974 115.695 1.279 RESID 111 (L): HA 4.083 4.083 4.197 -0.114 RESID 111 (L): C 177.598 177.598 178.577 -0.979 RESID 111 (L): CA 55.628 55.628 56.485 -0.857 RESID 111 (L): CB 40.977 40.977 42.273 -1.296 RESID 111 (L): H 7.791 7.791 7.631 0.160 RESID 112 (R): N 119.231 119.231 116.987 2.244 RESID 112 (R): HA 4.152 4.152 4.249 -0.097 RESID 112 (R): C 176.246 176.246 176.939 -0.693 RESID 112 (R): CA 56.180 56.180 57.267 -1.087 RESID 112 (R): CB 30.340 30.340 31.078 -0.738 RESID 112 (R): H 7.528 7.528 7.903 -0.375 RESID 113 (A): N 123.896 123.896 123.065 0.831 RESID 113 (A): HA 4.139 4.139 4.705 -0.566 RESID 113 (A): C 177.783 177.783 175.640 2.143 RESID 113 (A): CA 52.649 52.649 51.525 1.124 RESID 113 (A): CB 18.618 18.618 20.122 -1.504 RESID 113 (A): H 7.954 7.954 8.149 -0.195 RESID 114 (Q): N 118.555 118.555 122.706 -4.151 RESID 114 (Q): HA 4.159 4.159 4.252 -0.093 RESID 114 (Q): C 175.815 175.815 175.585 0.230 RESID 114 (Q): CA 55.551 55.551 55.763 -0.212 RESID 114 (Q): CB 29.023 29.023 28.619 0.404 RESID 114 (Q): H 8.121 8.121 8.556 -0.435 RESID 115 (E): N 121.589 121.589 120.050 1.539 RESID 115 (E): HA 4.130 4.130 4.417 -0.287 RESID 115 (E): C 175.637 175.637 175.375 0.262 RESID 115 (E): CA 55.779 55.779 55.363 0.416 RESID 115 (E): CB 30.038 30.038 27.826 2.212 RESID 115 (E): H 8.164 8.164 8.072 0.092 RESID 116 (A): N 126.435 126.435 128.733 -2.298 RESID 116 (A): HA 4.459 4.459 4.582 -0.123 RESID 116 (A): CA 50.094 50.094 50.258 -0.164 RESID 116 (A): CB 17.622 17.622 18.408 -0.786 RESID 116 (A): H 8.266 8.266 7.765 0.501 RESID 117 (P): HA 4.304 4.304 4.459 -0.155 RESID 117 (P): C 177.580 177.580 177.086 0.494 RESID 117 (P): CA 62.789 62.789 62.742 0.047 RESID 117 (P): CB 31.812 31.812 32.551 -0.739 RESID 118 (G): N 109.304 109.304 109.649 -0.345 RESID 118 (G): C 173.872 173.872 175.282 -1.410 RESID 118 (G): CA 45.014 45.014 45.650 -0.636 RESID 118 (G): H 8.425 8.425 8.462 -0.037 RESID 119 (Q): N 120.070 120.070 119.635 0.435 RESID 119 (Q): HA 4.214 4.214 4.434 -0.220 RESID 119 (Q): C 174.692 174.692 175.260 -0.568 RESID 119 (Q): CA 55.442 55.442 55.592 -0.149 RESID 119 (Q): CB 29.308 29.308 29.380 -0.072 RESID 119 (Q): H 8.081 8.081 8.219 -0.138 N HA C CA CB H RESID 6 (D): 2.415 -0.177 ----- 0.691 -0.557 -0.088 RESID 7 (P): ----- 0.098 1.271 -0.745 -0.559 ----- RESID 8 (F): 5.377 -0.075 ----- -0.147 -3.712 0.530 RESID 9 (T): -4.208 -0.140 2.261 -1.635 -0.290 -0.400 RESID 10 (M): -2.479 -0.438 0.098 -1.791 ----- -0.433 RESID 11 (L): ----- -0.206 ----- 0.691 4.054 ----- RESID 12 (P): ----- -0.114 ----- -0.093 -1.810 ----- RESID 13 (R): -0.144 -0.241 -1.624 0.224 -0.068 0.261 RESID 14 (L): 0.431 0.491 0.623 -1.539 0.644 -0.211 RESID 15 (C): -1.671 -0.010 -0.371 -0.602 2.781 0.194 RESID 16 (C): -1.168 -0.506 -1.706 -0.303 0.041 0.127 RESID 17 (L): 2.253 -0.296 0.545 2.006 -0.360 0.515 RESID 18 (E): 1.763 0.010 -0.389 -0.034 -0.557 -0.224 RESID 19 (K): -2.507 -0.615 0.202 1.900 -0.354 -0.567 RESID 20 (G): -2.178 ----- ----- 0.699 ----- -1.706 RESID 21 (P): ----- -0.181 0.321 -0.154 -0.051 ----- RESID 22 (N): -1.929 0.135 -0.527 -1.542 0.183 0.392 RESID 23 (G): -1.231 ----- 1.341 -1.313 ----- -0.607 RESID 24 (Y): -3.581 -0.536 1.318 3.260 -0.147 0.498 RESID 25 (G): -1.764 ----- -0.185 0.096 ----- 0.010 RESID 26 (F): -5.240 -0.054 -1.411 -0.914 -0.566 -0.763 RESID 27 (H): -0.615 -0.043 1.089 -0.646 -0.881 -1.300 RESID 28 (L): 1.375 0.196 1.215 0.147 -0.634 0.822 RESID 29 (H): -0.009 -0.427 -0.384 1.892 -0.506 0.020 RESID 30 (G): 0.455 ----- -1.415 -0.328 ----- -0.263 RESID 31 (E): -3.392 -0.013 -0.489 -1.467 1.460 0.461 RESID 32 (K): 1.300 -0.171 0.452 0.160 -0.402 -0.125 RESID 33 (G): -1.332 ----- -0.118 -0.159 ----- -0.066 RESID 34 (K): 0.103 -0.093 1.572 -0.401 0.979 -0.161 RESID 35 (L): 9.087 -0.355 0.892 -0.182 -1.221 0.136 RESID 36 (G): 4.493 ----- 0.434 1.028 ----- 1.028 RESID 37 (Q): -0.100 -0.158 -0.841 -0.568 -0.514 0.938 RESID 38 (Y): 0.700 0.094 0.638 -1.110 -0.326 -0.221 RESID 39 (I): -1.582 -0.266 -1.007 -1.862 -1.171 0.473 RESID 40 (R): 1.424 -0.060 -0.886 0.286 -0.748 0.006 RESID 41 (L): -1.305 -0.336 -0.792 -0.543 -0.839 -0.707 RESID 42 (V): 4.032 -0.600 -0.139 0.713 -0.628 0.321 RESID 43 (E): 0.550 -0.388 ----- 1.154 -1.028 -0.023 RESID 44 (P): ----- 0.260 1.149 -0.372 0.421 ----- RESID 45 (G): -1.300 ----- -0.119 0.440 ----- 0.228 RESID 46 (S): -1.977 -0.407 ----- 1.522 0.160 -0.742 RESID 47 (P): ----- -0.388 2.363 0.910 -0.094 ----- RESID 48 (A): -5.529 -0.299 -1.973 -0.033 1.202 0.269 RESID 49 (E): 2.641 -0.487 2.585 0.660 0.766 -0.124 RESID 50 (K): 1.253 -0.143 -0.017 0.028 -0.386 -0.059 RESID 51 (A): 0.693 0.066 0.523 -0.609 0.716 0.319 RESID 52 (G): -1.205 ----- 0.402 0.395 ----- -0.043 RESID 53 (L): -1.442 -0.440 -0.771 -0.445 0.747 -0.416 RESID 54 (L): -2.172 -0.164 0.968 -0.425 -0.712 0.862 RESID 55 (A): -3.780 -0.636 1.754 -0.202 -0.714 -0.099 RESID 56 (G): 0.114 ----- 0.380 -0.551 ----- 1.164 RESID 57 (D): -2.071 0.005 -0.232 -1.378 0.086 -0.105 RESID 58 (R): -1.693 -0.590 0.537 -0.771 0.621 -0.263 RESID 59 (L): -1.901 -0.378 -0.790 0.124 0.067 -0.559 RESID 60 (V): -1.093 -0.082 ----- 0.025 -0.012 -0.368 RESID 61 (E): -5.838 0.078 1.510 -0.700 0.306 -0.502 RESID 62 (V): -5.459 -0.168 -0.260 0.179 -0.444 -0.552 RESID 63 (N): 1.291 -0.125 -0.770 -0.801 -1.174 0.285 RESID 64 (G): -1.067 ----- 0.049 -0.357 ----- 0.225 RESID 65 (E): -0.323 -0.086 -0.084 0.593 -1.706 0.084 RESID 66 (N): -1.782 0.024 0.753 1.027 1.118 -0.028 RESID 67 (V): -1.306 -0.115 0.598 -0.716 -0.641 -0.191 RESID 68 (E): 1.278 -0.129 0.787 0.591 1.249 0.631 RESID 69 (K): 1.440 -0.346 0.905 -0.872 -0.272 0.698 RESID 70 (E): -0.903 -0.270 1.036 1.653 -1.654 -0.562 RESID 71 (T): -0.132 -0.485 -0.327 0.876 -0.550 0.522 RESID 72 (H): -2.151 -0.575 -1.499 -0.087 -1.543 0.419 RESID 73 (Q): -2.279 -0.316 0.544 -0.661 -0.563 -0.090 RESID 74 (Q): 0.500 -0.209 0.405 -0.137 -0.225 -0.197 RESID 75 (V): 0.406 -0.283 -0.009 0.973 -0.527 0.374 RESID 76 (V): -0.828 -0.117 0.714 -0.129 -0.527 0.219 RESID 77 (S): 0.168 -0.148 -0.149 0.245 -0.715 -0.006 RESID 78 (R): -0.461 -0.209 -0.072 -0.101 0.259 0.116 RESID 79 (I): -1.459 -0.347 0.195 -0.405 -0.301 -0.592 RESID 80 (R): 1.374 -0.202 0.578 1.904 0.773 0.663 RESID 81 (A): -1.076 -0.245 0.276 0.425 -0.438 -0.014 RESID 82 (A): 0.474 -0.109 0.560 -0.006 -1.946 -0.046 RESID 83 (L): -1.264 -0.159 -0.534 -0.000 -1.457 -0.391 RESID 84 (N): 0.685 -0.163 -0.138 1.017 0.256 0.169 RESID 85 (A): 2.649 0.064 1.015 0.659 -1.023 0.275 RESID 86 (V): -3.855 0.166 -2.052 0.203 -0.870 -0.570 RESID 87 (R): -2.532 0.399 0.329 -1.378 1.047 -0.416 RESID 88 (L): 0.055 0.103 -1.072 -1.044 -0.920 0.108 RESID 89 (L): -0.294 0.427 0.791 0.006 -0.415 -0.126 RESID 90 (V): -1.934 0.120 0.564 -0.996 1.572 1.236 RESID 91 (V): -6.905 0.222 0.355 -0.238 -0.376 -0.451 RESID 92 (D): 0.359 0.291 ----- 0.149 -1.960 -0.933 RESID 93 (P): ----- 0.132 ----- 0.440 0.210 ----- RESID 94 (E): 1.390 -0.145 0.107 -0.294 0.066 0.106 RESID 95 (T): 4.074 -0.350 -0.542 -1.079 -0.985 -0.538 RESID 96 (D): -1.832 -0.059 0.010 -1.659 0.240 -0.358 RESID 97 (E): -1.263 -0.119 -0.248 -0.129 -0.379 -0.033 RESID 98 (Q): 0.450 -0.175 0.149 -0.141 -0.599 0.241 RESID 99 (L): -1.085 -0.012 ----- 0.526 -1.907 0.109 RESID 100 (Q): 0.656 -0.066 ----- -0.113 -1.086 0.158 RESID 101 (K): 1.372 -0.182 ----- 0.150 0.082 0.147 RESID 102 (L): -1.704 -0.035 -0.331 -0.120 0.842 0.006 RESID 103 (G): 2.954 ----- 0.233 0.906 ----- 0.067 RESID 104 (V): -0.152 -0.384 ----- 0.743 0.034 0.266 RESID 105 (Q): -2.724 -0.310 ----- -0.042 1.488 -0.620 RESID 106 (V): ----- -0.246 2.126 -0.387 -1.537 0.498 RESID 107 (R): ----- 0.178 ----- ----- ----- ----- RESID 108 (E): ----- -0.740 ----- 2.417 -1.706 0.828 RESID 110 (L): ----- -0.359 ----- -0.606 0.155 ----- RESID 111 (L): 1.279 -0.114 -0.979 -0.857 -1.296 0.160 RESID 112 (R): 2.244 -0.097 -0.693 -1.087 -0.738 -0.375 RESID 113 (A): 0.831 -0.566 2.143 1.124 -1.504 -0.195 RESID 114 (Q): -4.151 -0.093 0.230 -0.212 0.404 -0.435 RESID 115 (E): 1.539 -0.287 0.262 0.416 2.212 0.092 RESID 116 (A): -2.298 -0.123 ----- -0.164 -0.786 0.501 RESID 117 (P): ----- -0.155 0.494 0.047 -0.739 ----- RESID 118 (G): -0.345 ----- -1.410 -0.636 ----- -0.037 RESID 119 (Q): 0.435 -0.220 -0.568 -0.149 -0.072 -0.138 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 102 Average Difference: 0.520 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 126 Average Difference: 0.111 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 95 Average Difference: -0.156 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 113 Average Difference: 0.027 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 100 Average Difference: 0.270 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 104 Average Difference: 0.000 +/- 0.486 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 123.069 -3.378 RESID 5 (I): HA 4.058 4.058 4.276 -0.218 RESID 5 (I): C 175.649 175.649 175.161 0.488 RESID 5 (I): CA 60.596 60.596 61.407 -0.811 RESID 5 (I): CB 38.674 38.674 38.894 -0.220 RESID 5 (I): H 8.370 8.370 8.151 0.219 RESID 6 (D): N 126.564 126.564 128.287 -1.723 RESID 6 (D): HA 4.690 4.690 4.926 -0.236 RESID 6 (D): CA 52.261 52.261 51.473 0.788 RESID 6 (D): CB 40.555 40.555 42.845 -2.290 RESID 6 (D): H 8.373 8.373 8.528 -0.155 RESID 7 (P): HA 4.160 4.160 4.179 -0.019 RESID 7 (P): C 176.417 176.417 175.590 0.827 RESID 7 (P): CA 63.051 63.051 63.733 -0.682 RESID 7 (P): CB 31.680 31.680 32.380 -0.700 RESID 8 (F): N 117.858 117.858 114.183 3.675 RESID 8 (F): HA 4.544 4.544 4.667 -0.123 RESID 8 (F): CA 57.253 57.253 57.186 0.067 RESID 8 (F): CB 38.444 38.444 41.595 -3.151 RESID 8 (F): H 7.974 7.974 7.488 0.486 RESID 9 (T): N 112.459 112.459 114.637 -2.178 RESID 9 (T): HA 4.338 4.338 4.569 -0.231 RESID 9 (T): C 175.888 175.888 174.393 1.495 RESID 9 (T): CA 60.827 60.827 62.647 -1.820 RESID 9 (T): CB 69.387 69.387 70.040 -0.653 RESID 9 (T): H 7.927 7.927 8.347 -0.420 RESID 10 (M): N 121.338 121.338 119.734 1.604 RESID 10 (M): HA 4.310 4.310 4.681 -0.371 RESID 10 (M): C 174.386 174.386 175.572 -1.186 RESID 10 (M): CA 52.415 52.415 56.388 -3.973 RESID 10 (M): H 7.648 7.648 8.110 -0.462 RESID 11 (L): HA 4.690 4.690 4.248 0.442 RESID 11 (L): CA 52.606 52.606 54.185 -1.579 RESID 11 (L): CB 44.079 44.079 40.482 3.597 RESID 12 (P): HA 4.617 4.617 4.667 -0.050 RESID 12 (P): CA 62.265 62.265 62.697 -0.432 RESID 12 (P): CB 31.826 31.826 32.648 -0.822 RESID 13 (R): N 118.005 118.005 119.983 -1.978 RESID 13 (R): HA 4.384 4.384 4.652 -0.268 RESID 13 (R): C 173.498 173.498 174.677 -1.179 RESID 13 (R): CA 54.675 54.675 54.886 -0.211 RESID 13 (R): CB 32.565 32.565 33.672 -1.107 RESID 13 (R): H 8.484 8.484 9.030 -0.546 RESID 14 (L): N 124.897 124.897 126.150 -1.253 RESID 14 (L): HA 4.868 4.868 4.445 0.423 RESID 14 (L): C 176.144 176.144 175.844 0.300 RESID 14 (L): CA 53.047 53.047 54.557 -1.510 RESID 14 (L): CB 42.957 42.957 42.684 0.273 RESID 14 (L): H 8.520 8.520 8.606 -0.086 RESID 15 (C): N 127.167 127.167 128.351 -1.184 RESID 15 (C): HA 4.591 4.591 4.673 -0.082 RESID 15 (C): C 173.408 173.408 174.020 -0.612 RESID 15 (C): CA 57.454 57.454 58.049 -0.595 RESID 15 (C): CB 29.325 29.325 27.886 1.439 RESID 15 (C): H 9.247 9.247 8.999 0.248 RESID 16 (C): N 125.133 125.133 125.815 -0.682 RESID 16 (C): HA 4.736 4.736 5.211 -0.475 RESID 16 (C): C 172.784 172.784 174.497 -1.713 RESID 16 (C): CA 58.040 58.040 56.399 1.641 RESID 16 (C): CB 27.242 27.242 26.821 0.421 RESID 16 (C): H 9.049 9.049 8.892 0.157 RESID 17 (L): N 124.624 124.624 121.877 2.747 RESID 17 (L): HA 4.652 4.652 4.981 -0.329 RESID 17 (L): C 175.672 175.672 175.071 0.601 RESID 17 (L): CA 55.224 55.224 53.221 2.003 RESID 17 (L): CB 44.042 44.042 44.416 -0.374 RESID 17 (L): H 8.750 8.750 8.273 0.477 RESID 18 (E): N 121.610 121.610 118.491 3.119 RESID 18 (E): HA 4.760 4.760 4.681 0.079 RESID 18 (E): C 175.548 175.548 175.511 0.037 RESID 18 (E): CA 54.861 54.861 54.820 0.041 RESID 18 (E): CB 31.312 31.312 32.738 -1.426 RESID 18 (E): H 8.304 8.304 8.380 -0.076 RESID 19 (K): N 123.922 123.922 126.244 -2.322 RESID 19 (K): HA 3.110 3.110 3.752 -0.642 RESID 19 (K): C 176.635 176.635 176.694 -0.059 RESID 19 (K): CA 58.488 58.488 56.164 2.324 RESID 19 (K): CB 32.325 32.325 32.373 -0.048 RESID 19 (K): H 8.131 8.131 8.524 -0.393 RESID 20 (G): N 112.282 112.282 114.672 -2.390 RESID 20 (G): CA 44.045 44.045 43.743 0.301 RESID 20 (G): H 6.955 6.955 8.583 -1.628 RESID 21 (P): HA 4.177 4.177 4.282 -0.105 RESID 21 (P): C 177.081 177.081 176.365 0.716 RESID 21 (P): CA 64.322 64.322 64.816 -0.494 RESID 21 (P): CB 31.581 31.581 31.674 -0.093 RESID 22 (N): N 114.637 114.637 115.698 -1.061 RESID 22 (N): HA 4.919 4.919 4.826 0.093 RESID 22 (N): C 175.102 175.102 175.598 -0.496 RESID 22 (N): CA 51.618 51.618 52.619 -1.001 RESID 22 (N): CB 38.930 38.930 38.846 0.084 RESID 22 (N): H 8.462 8.462 7.870 0.592 RESID 23 (G): N 107.193 107.193 108.903 -1.710 RESID 23 (G): C 174.932 174.932 173.608 1.324 RESID 23 (G): CA 44.426 44.426 46.343 -1.917 RESID 23 (G): H 7.499 7.499 8.024 -0.525 RESID 24 (Y): N 119.910 119.910 122.003 -2.093 RESID 24 (Y): HA 4.309 4.309 4.948 -0.639 RESID 24 (Y): C 177.188 177.188 175.676 1.512 RESID 24 (Y): CA 60.745 60.745 57.781 2.964 RESID 24 (Y): CB 40.447 40.447 41.373 -0.926 RESID 24 (Y): H 8.894 8.894 7.826 1.068 RESID 25 (G): N 104.016 104.016 106.125 -2.109 RESID 25 (G): C 173.020 173.020 172.837 0.183 RESID 25 (G): CA 45.521 45.521 45.145 0.376 RESID 25 (G): H 8.394 8.394 8.473 -0.079 RESID 26 (F): N 110.891 110.891 117.266 -6.375 RESID 26 (F): HA 5.639 5.639 5.815 -0.176 RESID 26 (F): C 172.250 172.250 173.464 -1.214 RESID 26 (F): CA 54.106 54.106 54.125 -0.019 RESID 26 (F): CB 41.690 41.690 42.347 -0.657 RESID 26 (F): H 6.711 6.711 7.451 -0.740 RESID 27 (H): N 118.261 118.261 118.596 -0.335 RESID 27 (H): HA 4.784 4.784 4.937 -0.153 RESID 27 (H): C 174.659 174.659 173.703 0.956 RESID 27 (H): CA 54.557 54.557 55.194 -0.637 RESID 27 (H): CB 32.844 32.844 33.689 -0.845 RESID 27 (H): H 7.964 7.964 9.168 -1.204 RESID 28 (L): N 125.694 125.694 122.891 2.803 RESID 28 (L): HA 5.485 5.485 5.553 -0.068 RESID 28 (L): C 176.849 176.849 176.069 0.780 RESID 28 (L): CA 53.663 53.663 53.320 0.343 RESID 28 (L): CB 45.031 45.031 46.188 -1.157 RESID 28 (L): H 9.554 9.554 8.761 0.793 RESID 29 (H): N 119.263 119.263 116.285 2.978 RESID 29 (H): HA 4.761 4.761 5.000 -0.239 RESID 29 (H): C 173.447 173.447 174.184 -0.737 RESID 29 (H): CA 55.791 55.791 53.861 1.929 RESID 29 (H): CB 32.836 32.836 32.210 0.626 RESID 29 (H): H 9.625 9.625 8.950 0.675 RESID 30 (G): N 110.254 110.254 110.067 0.187 RESID 30 (G): C 172.917 172.917 174.132 -1.215 RESID 30 (G): CA 43.983 43.983 44.456 -0.473 RESID 30 (G): H 8.403 8.403 8.577 -0.174 RESID 31 (E): N 119.753 119.753 124.636 -4.883 RESID 31 (E): HA 4.283 4.283 4.441 -0.158 RESID 31 (E): C 175.939 175.939 176.963 -1.024 RESID 31 (E): CA 54.431 54.431 55.369 -0.938 RESID 31 (E): CB 32.343 32.343 30.910 1.433 RESID 31 (E): H 9.060 9.060 8.537 0.523 RESID 32 (K): N 124.046 124.046 126.158 -2.112 RESID 32 (K): HA 3.914 3.914 3.989 -0.075 RESID 32 (K): C 177.776 177.776 176.981 0.795 RESID 32 (K): CA 57.714 57.714 57.968 -0.254 RESID 32 (K): CB 31.831 31.831 31.952 -0.121 RESID 32 (K): H 8.424 8.424 8.815 -0.391 RESID 33 (G): N 113.177 113.177 114.100 -0.923 RESID 33 (G): C 173.408 173.408 174.235 -0.827 RESID 33 (G): CA 45.033 45.033 44.736 0.298 RESID 33 (G): H 8.856 8.856 8.435 0.421 RESID 34 (K): N 118.719 118.719 121.369 -2.650 RESID 34 (K): HA 4.640 4.640 4.715 -0.075 RESID 34 (K): C 176.528 176.528 176.046 0.482 RESID 34 (K): CA 54.557 54.557 55.012 -0.455 RESID 34 (K): CB 34.863 34.863 34.115 0.748 RESID 34 (K): H 7.790 7.790 8.127 -0.337 RESID 35 (L): N 124.084 124.084 117.558 6.526 RESID 35 (L): HA 4.485 4.485 4.622 -0.137 RESID 35 (L): C 177.646 177.646 177.271 0.375 RESID 35 (L): CA 54.662 54.662 53.998 0.664 RESID 35 (L): CB 42.676 42.676 42.373 0.303 RESID 35 (L): H 8.759 8.759 8.230 0.529 RESID 36 (G): N 110.962 110.962 106.302 4.660 RESID 36 (G): C 173.070 173.070 173.792 -0.722 RESID 36 (G): CA 44.526 44.526 44.003 0.523 RESID 36 (G): H 8.533 8.533 7.547 0.986 RESID 37 (Q): N 117.136 117.136 120.639 -3.503 RESID 37 (Q): HA 4.489 4.489 4.860 -0.371 RESID 37 (Q): C 173.925 173.925 174.899 -0.974 RESID 37 (Q): CA 53.806 53.806 53.498 0.308 RESID 37 (Q): CB 31.843 31.843 31.724 0.119 RESID 37 (Q): H 8.885 8.885 8.154 0.731 RESID 38 (Y): N 119.053 119.053 118.660 0.393 RESID 38 (Y): HA 5.195 5.195 5.071 0.124 RESID 38 (Y): C 176.110 176.110 175.723 0.387 RESID 38 (Y): CA 55.230 55.230 56.395 -1.165 RESID 38 (Y): CB 41.982 41.982 41.957 0.025 RESID 38 (Y): H 8.719 8.719 8.621 0.098 RESID 39 (I): N 120.624 120.624 122.782 -2.158 RESID 39 (I): HA 4.250 4.250 4.459 -0.209 RESID 39 (I): C 175.797 175.797 176.564 -0.767 RESID 39 (I): CA 60.231 60.231 62.300 -2.069 RESID 39 (I): CB 35.394 35.394 36.408 -1.014 RESID 39 (I): H 9.208 9.208 8.959 0.249 RESID 40 (R): N 130.372 130.372 127.978 2.394 RESID 40 (R): HA 4.087 4.087 4.505 -0.418 RESID 40 (R): C 174.846 174.846 175.802 -0.956 RESID 40 (R): CA 56.610 56.610 56.286 0.324 RESID 40 (R): CB 31.315 31.315 32.128 -0.813 RESID 40 (R): H 9.240 9.240 9.088 0.152 RESID 41 (L): N 116.642 116.642 118.825 -2.183 RESID 41 (L): HA 4.358 4.358 4.658 -0.300 RESID 41 (L): C 173.658 173.658 174.529 -0.871 RESID 41 (L): CA 54.685 54.685 54.874 -0.189 RESID 41 (L): CB 45.215 45.215 46.092 -0.877 RESID 41 (L): H 7.130 7.130 7.740 -0.610 RESID 42 (V): N 125.934 125.934 122.682 3.252 RESID 42 (V): HA 4.355 4.355 4.780 -0.425 RESID 42 (V): C 175.548 175.548 175.577 -0.029 RESID 42 (V): CA 61.253 61.253 60.194 1.059 RESID 42 (V): CB 33.223 33.223 33.149 0.074 RESID 42 (V): H 8.731 8.731 8.427 0.304 RESID 43 (E): N 128.285 128.285 128.242 0.043 RESID 43 (E): HA 4.321 4.321 4.568 -0.247 RESID 43 (E): CA 54.660 54.660 54.448 0.212 RESID 43 (E): CB 28.729 28.729 29.919 -1.190 RESID 43 (E): H 9.102 9.102 8.967 0.135 RESID 44 (P): HA 4.440 4.440 4.557 -0.117 RESID 44 (P): C 178.222 178.222 177.450 0.772 RESID 44 (P): CA 63.298 63.298 63.158 0.140 RESID 44 (P): CB 31.388 31.388 31.349 0.038 RESID 45 (G): N 113.166 113.166 115.022 -1.856 RESID 45 (G): C 173.515 173.515 174.116 -0.601 RESID 45 (G): CA 45.525 45.525 45.110 0.415 RESID 45 (G): H 9.416 9.416 9.834 -0.418 RESID 46 (S): N 114.219 114.219 116.082 -1.863 RESID 46 (S): HA 4.670 4.670 5.104 -0.434 RESID 46 (S): CA 57.103 57.103 55.707 1.396 RESID 46 (S): CB 64.458 64.458 65.095 -0.637 RESID 46 (S): H 7.422 7.422 7.732 -0.310 RESID 47 (P): HA 4.287 4.287 4.394 -0.107 RESID 47 (P): C 179.487 179.487 177.285 2.202 RESID 47 (P): CA 65.337 65.337 64.752 0.585 RESID 47 (P): CB 32.339 32.339 31.655 0.683 RESID 48 (A): N 116.941 116.941 122.487 -5.546 RESID 48 (A): HA 3.808 3.808 3.965 -0.157 RESID 48 (A): C 177.063 177.063 179.172 -2.109 RESID 48 (A): CA 55.110 55.110 55.299 -0.189 RESID 48 (A): CB 20.174 20.174 18.380 1.794 RESID 48 (A): H 7.855 7.855 7.738 0.117 RESID 49 (E): N 120.064 120.064 117.355 2.709 RESID 49 (E): HA 3.854 3.854 4.044 -0.190 RESID 49 (E): C 181.038 181.038 178.835 2.203 RESID 49 (E): CA 59.181 59.181 58.794 0.387 RESID 49 (E): CB 29.670 29.670 29.540 0.130 RESID 49 (E): H 7.732 7.732 7.832 -0.100 RESID 50 (K): N 120.570 120.570 117.581 2.989 RESID 50 (K): HA 3.924 3.924 4.172 -0.248 RESID 50 (K): C 177.580 177.580 178.157 -0.577 RESID 50 (K): CA 58.780 58.780 57.486 1.294 RESID 50 (K): CB 31.804 31.804 31.932 -0.128 RESID 50 (K): H 8.156 8.156 7.500 0.656 RESID 51 (A): N 117.482 117.482 118.622 -1.140 RESID 51 (A): HA 4.308 4.308 4.244 0.064 RESID 51 (A): C 177.509 177.509 176.763 0.746 RESID 51 (A): CA 52.118 52.118 52.810 -0.692 RESID 51 (A): CB 20.195 20.195 19.821 0.374 RESID 51 (A): H 7.730 7.730 7.608 0.122 RESID 52 (G): N 103.549 103.549 105.035 -1.486 RESID 52 (G): C 174.888 174.888 174.560 0.328 RESID 52 (G): CA 45.023 45.023 44.778 0.245 RESID 52 (G): H 7.513 7.513 7.294 0.219 RESID 53 (L): N 120.806 120.806 121.371 -0.565 RESID 53 (L): HA 3.856 3.856 4.362 -0.506 RESID 53 (L): C 174.692 174.692 175.730 -1.038 RESID 53 (L): CA 55.190 55.190 54.806 0.384 RESID 53 (L): CB 42.994 42.994 42.589 0.405 RESID 53 (L): H 7.420 7.420 7.891 -0.471 RESID 54 (L): N 122.726 122.726 122.749 -0.023 RESID 54 (L): HA 4.505 4.505 4.651 -0.146 RESID 54 (L): C 176.350 176.350 175.784 0.566 RESID 54 (L): CA 52.981 52.981 53.754 -0.773 RESID 54 (L): CB 45.564 45.564 46.467 -0.903 RESID 54 (L): H 8.546 8.546 8.414 0.132 RESID 55 (A): N 122.735 122.735 124.542 -1.807 RESID 55 (A): HA 3.731 3.731 4.384 -0.653 RESID 55 (A): C 179.077 179.077 178.281 0.796 RESID 55 (A): CA 53.000 53.000 52.785 0.215 RESID 55 (A): CB 17.068 17.068 18.811 -1.742 RESID 55 (A): H 8.551 8.551 8.481 0.070 RESID 56 (G): N 112.553 112.553 114.406 -1.853 RESID 56 (G): C 174.638 174.638 174.478 0.160 RESID 56 (G): CA 44.481 44.481 44.755 -0.274 RESID 56 (G): H 9.450 9.450 9.098 0.352 RESID 57 (D): N 121.912 121.912 122.113 -0.201 RESID 57 (D): HA 4.547 4.547 4.852 -0.305 RESID 57 (D): C 174.539 174.539 174.848 -0.309 RESID 57 (D): CA 55.157 55.157 55.794 -0.637 RESID 57 (D): CB 41.484 41.484 41.783 -0.299 RESID 57 (D): H 7.948 7.948 7.640 0.308 RESID 58 (R): N 122.512 122.512 123.443 -0.931 RESID 58 (R): HA 3.981 3.981 4.433 -0.452 RESID 58 (R): C 175.512 175.512 174.804 0.708 RESID 58 (R): CA 55.169 55.169 55.714 -0.545 RESID 58 (R): CB 32.435 32.435 31.807 0.628 RESID 58 (R): H 8.570 8.570 8.729 -0.159 RESID 59 (L): N 126.506 126.506 128.630 -2.124 RESID 59 (L): HA 4.059 4.059 4.487 -0.428 RESID 59 (L): C 174.420 174.420 175.329 -0.909 RESID 59 (L): CA 55.179 55.179 55.298 -0.119 RESID 59 (L): CB 42.475 42.475 42.190 0.285 RESID 59 (L): H 7.917 7.917 8.683 -0.766 RESID 60 (V): N 124.914 124.914 126.460 -1.546 RESID 60 (V): HA 3.910 3.910 4.138 -0.228 RESID 60 (V): CA 63.788 63.788 63.768 0.020 RESID 60 (V): CB 32.805 32.805 33.182 -0.377 RESID 60 (V): H 8.781 8.781 9.171 -0.390 RESID 61 (E): N 112.868 112.868 119.317 -6.449 RESID 61 (E): HA 5.212 5.212 5.074 0.139 RESID 61 (E): C 175.717 175.717 174.331 1.386 RESID 61 (E): CA 54.186 54.186 54.807 -0.621 RESID 61 (E): CB 34.458 34.458 34.012 0.446 RESID 61 (E): H 7.332 7.332 7.709 -0.377 RESID 62 (V): N 118.357 118.357 123.852 -5.495 RESID 62 (V): HA 4.322 4.322 4.732 -0.410 RESID 62 (V): C 175.495 175.495 175.839 -0.344 RESID 62 (V): CA 60.750 60.750 60.889 -0.139 RESID 62 (V): CB 33.376 33.376 33.916 -0.540 RESID 62 (V): H 8.342 8.342 8.890 -0.548 RESID 63 (N): N 129.063 129.063 128.119 0.944 RESID 63 (N): HA 4.179 4.179 4.338 -0.159 RESID 63 (N): C 175.051 175.051 175.370 -0.319 RESID 63 (N): CA 53.644 53.644 53.908 -0.264 RESID 63 (N): CB 36.328 36.328 37.725 -1.397 RESID 63 (N): H 9.830 9.830 9.447 0.383 RESID 64 (G): N 103.346 103.346 104.069 -0.723 RESID 64 (G): C 173.276 173.276 173.308 -0.032 RESID 64 (G): CA 45.043 45.043 45.083 -0.040 RESID 64 (G): H 9.222 9.222 9.000 0.222 RESID 65 (E): N 119.230 119.230 120.228 -0.998 RESID 65 (E): HA 4.489 4.489 4.512 -0.023 RESID 65 (E): C 174.745 174.745 174.746 -0.001 RESID 65 (E): CA 53.691 53.691 53.367 0.324 RESID 65 (E): CB 30.802 30.802 32.528 -1.726 RESID 65 (E): H 7.553 7.553 7.412 0.141 RESID 66 (N): N 123.478 123.478 125.619 -2.141 RESID 66 (N): HA 4.688 4.688 4.692 -0.004 RESID 66 (N): C 176.144 176.144 175.814 0.330 RESID 66 (N): CA 55.224 55.224 53.651 1.573 RESID 66 (N): CB 39.589 39.589 38.755 0.834 RESID 66 (N): H 8.865 8.865 8.923 -0.058 RESID 67 (V): N 117.695 117.695 119.566 -1.871 RESID 67 (V): HA 4.503 4.503 4.368 0.135 RESID 67 (V): C 177.475 177.475 176.751 0.724 RESID 67 (V): CA 59.756 59.756 61.988 -2.232 RESID 67 (V): CB 31.321 31.321 31.780 -0.459 RESID 67 (V): H 8.210 8.210 8.564 -0.354 RESID 68 (E): N 122.899 122.899 120.787 2.112 RESID 68 (E): HA 3.921 3.921 4.190 -0.269 RESID 68 (E): C 177.348 177.348 176.205 1.143 RESID 68 (E): CA 59.762 59.762 57.201 2.561 RESID 68 (E): CB 31.210 31.210 28.846 2.364 RESID 68 (E): H 8.427 8.427 8.158 0.269 RESID 69 (K): N 113.848 113.848 113.501 0.347 RESID 69 (K): HA 4.414 4.414 4.535 -0.121 RESID 69 (K): C 176.510 176.510 176.200 0.310 RESID 69 (K): CA 54.675 54.675 55.544 -0.869 RESID 69 (K): CB 31.762 31.762 32.558 -0.796 RESID 69 (K): H 8.576 8.576 7.525 1.051 RESID 70 (E): N 119.980 119.980 121.906 -1.926 RESID 70 (E): HA 4.361 4.361 4.724 -0.363 RESID 70 (E): C 176.831 176.831 174.914 1.917 RESID 70 (E): CA 56.329 56.329 54.839 1.490 RESID 70 (E): CB 31.293 31.293 31.323 -0.030 RESID 70 (E): H 6.994 6.994 7.837 -0.843 RESID 71 (T): N 110.696 110.696 108.629 2.067 RESID 71 (T): HA 4.270 4.270 4.623 -0.353 RESID 71 (T): C 174.812 174.812 174.744 0.068 RESID 71 (T): CA 60.267 60.267 60.068 0.199 RESID 71 (T): CB 71.497 71.497 71.548 -0.051 RESID 71 (T): H 8.675 8.675 7.994 0.681 RESID 72 (H): N 118.876 118.876 121.409 -2.533 RESID 72 (H): HA 3.584 3.584 4.139 -0.555 RESID 72 (H): C 175.802 175.802 177.203 -1.401 RESID 72 (H): CA 60.717 60.717 61.503 -0.786 RESID 72 (H): CB 28.284 28.284 30.186 -1.902 RESID 72 (H): H 9.171 9.171 8.836 0.335 RESID 73 (Q): N 115.563 115.563 117.682 -2.119 RESID 73 (Q): HA 3.769 3.769 4.039 -0.270 RESID 73 (Q): C 179.060 179.060 178.750 0.310 RESID 73 (Q): CA 58.743 58.743 59.401 -0.658 RESID 73 (Q): CB 27.793 27.793 28.332 -0.539 RESID 73 (Q): H 8.666 8.666 8.819 -0.153 RESID 74 (Q): N 119.687 119.687 118.986 0.701 RESID 74 (Q): HA 3.837 3.837 4.063 -0.226 RESID 74 (Q): C 179.309 179.309 178.668 0.641 RESID 74 (Q): CA 58.723 58.723 58.837 -0.114 RESID 74 (Q): CB 28.754 28.754 29.114 -0.360 RESID 74 (Q): H 7.614 7.614 7.873 -0.259 RESID 75 (V): N 120.633 120.633 116.926 3.707 RESID 75 (V): HA 3.324 3.324 3.638 -0.314 RESID 75 (V): C 178.031 178.031 177.618 0.413 RESID 75 (V): CA 67.423 67.423 65.989 1.434 RESID 75 (V): CB 31.069 31.069 31.293 -0.224 RESID 75 (V): H 8.289 8.289 8.216 0.073 RESID 76 (V): N 118.966 118.966 121.523 -2.557 RESID 76 (V): HA 3.328 3.328 3.436 -0.108 RESID 76 (V): C 178.739 178.739 178.199 0.540 RESID 76 (V): CA 66.859 66.859 66.650 0.209 RESID 76 (V): CB 30.847 30.847 31.090 -0.243 RESID 76 (V): H 8.364 8.364 7.891 0.473 RESID 77 (S): N 115.158 115.158 115.614 -0.456 RESID 77 (S): HA 3.994 3.994 4.153 -0.159 RESID 77 (S): C 176.849 176.849 176.509 0.340 RESID 77 (S): CA 62.162 62.162 62.120 0.042 RESID 77 (S): CB 62.232 62.232 62.682 -0.450 RESID 77 (S): H 7.871 7.871 8.169 -0.298 RESID 78 (R): N 121.310 121.310 121.156 0.154 RESID 78 (R): HA 3.922 3.922 4.034 -0.112 RESID 78 (R): C 179.309 179.309 178.666 0.643 RESID 78 (R): CA 58.749 58.749 58.954 -0.205 RESID 78 (R): CB 30.279 30.279 30.049 0.230 RESID 78 (R): H 7.469 7.469 7.574 -0.105 RESID 79 (I): N 119.383 119.383 119.890 -0.507 RESID 79 (I): HA 3.403 3.403 3.726 -0.323 RESID 79 (I): C 178.364 178.364 178.847 -0.483 RESID 79 (I): CA 64.290 64.290 64.627 -0.337 RESID 79 (I): CB 37.224 37.224 37.688 -0.464 RESID 79 (I): H 7.759 7.759 8.297 -0.538 RESID 80 (R): N 119.497 119.497 119.419 0.078 RESID 80 (R): HA 3.978 3.978 4.144 -0.166 RESID 80 (R): C 177.544 177.544 177.408 0.136 RESID 80 (R): CA 58.730 58.730 57.827 0.903 RESID 80 (R): CB 29.828 29.828 29.349 0.479 RESID 80 (R): H 8.407 8.407 8.079 0.328 RESID 81 (A): N 118.814 118.814 119.244 -0.430 RESID 81 (A): HA 4.061 4.061 4.316 -0.255 RESID 81 (A): C 177.473 177.473 177.523 -0.050 RESID 81 (A): CA 52.806 52.806 52.284 0.522 RESID 81 (A): CB 18.604 18.604 18.923 -0.319 RESID 81 (A): H 7.392 7.392 7.405 -0.013 RESID 82 (A): N 121.771 121.771 120.953 0.818 RESID 82 (A): HA 4.310 4.310 4.148 0.162 RESID 82 (A): C 177.384 177.384 177.174 0.210 RESID 82 (A): CA 51.604 51.604 52.910 -1.306 RESID 82 (A): CB 17.591 17.591 19.502 -1.911 RESID 82 (A): H 7.182 7.182 7.211 -0.029 RESID 83 (L): N 122.357 122.357 123.914 -1.557 RESID 83 (L): HA 3.991 3.991 4.205 -0.214 RESID 83 (L): C 177.366 177.366 178.192 -0.826 RESID 83 (L): CA 56.977 56.977 56.930 0.047 RESID 83 (L): CB 40.986 40.986 42.142 -1.156 RESID 83 (L): H 8.171 8.171 8.694 -0.523 RESID 84 (N): N 114.897 114.897 113.527 1.370 RESID 84 (N): HA 4.618 4.618 4.727 -0.109 RESID 84 (N): C 173.651 173.651 174.193 -0.542 RESID 84 (N): CA 54.194 54.194 53.293 0.901 RESID 84 (N): CB 39.903 39.903 38.904 1.000 RESID 84 (N): H 8.565 8.565 8.293 0.272 RESID 85 (A): N 124.026 124.026 120.583 3.443 RESID 85 (A): HA 5.071 5.071 4.803 0.268 RESID 85 (A): C 175.751 175.751 174.778 0.973 RESID 85 (A): CA 52.110 52.110 51.727 0.383 RESID 85 (A): CB 21.156 21.156 21.845 -0.689 RESID 85 (A): H 7.808 7.808 7.407 0.401 RESID 86 (V): N 116.130 116.130 119.660 -3.530 RESID 86 (V): HA 4.592 4.592 4.406 0.186 RESID 86 (V): C 171.876 171.876 174.233 -2.357 RESID 86 (V): CA 59.748 59.748 59.845 -0.097 RESID 86 (V): CB 34.893 34.893 36.119 -1.226 RESID 86 (V): H 8.432 8.432 8.913 -0.481 RESID 87 (R): N 124.913 124.913 126.390 -1.477 RESID 87 (R): HA 4.998 4.998 4.544 0.454 RESID 87 (R): C 175.316 175.316 175.119 0.197 RESID 87 (R): CA 53.991 53.991 55.167 -1.176 RESID 87 (R): CB 31.805 31.805 31.000 0.805 RESID 87 (R): H 8.255 8.255 8.544 -0.289 RESID 88 (L): N 125.141 125.141 125.786 -0.645 RESID 88 (L): HA 4.950 4.950 4.930 0.020 RESID 88 (L): C 173.836 173.836 175.052 -1.216 RESID 88 (L): CA 52.381 52.381 53.411 -1.030 RESID 88 (L): CB 43.952 43.952 43.947 0.005 RESID 88 (L): H 9.041 9.041 9.034 0.007 RESID 89 (L): N 126.927 126.927 128.397 -1.470 RESID 89 (L): HA 5.177 5.177 5.133 0.044 RESID 89 (L): C 175.726 175.726 175.006 0.720 RESID 89 (L): CA 53.709 53.709 53.918 -0.209 RESID 89 (L): CB 43.514 43.514 44.098 -0.584 RESID 89 (L): H 8.484 8.484 8.620 -0.136 RESID 90 (V): N 119.770 119.770 122.532 -2.762 RESID 90 (V): HA 5.438 5.438 5.541 -0.103 RESID 90 (V): C 174.157 174.157 173.713 0.444 RESID 90 (V): CA 57.971 57.971 58.363 -0.392 RESID 90 (V): CB 36.856 36.856 36.009 0.847 RESID 90 (V): H 9.001 9.001 9.344 -0.343 RESID 91 (V): N 112.698 112.698 119.766 -7.068 RESID 91 (V): HA 4.709 4.709 4.531 0.178 RESID 91 (V): C 173.993 173.993 173.757 0.236 RESID 91 (V): CA 58.983 58.983 59.664 -0.681 RESID 91 (V): CB 35.466 35.466 35.181 0.285 RESID 91 (V): H 8.011 8.011 8.223 -0.212 RESID 92 (D): N 127.066 127.066 127.326 -0.260 RESID 92 (D): HA 5.006 5.006 4.965 0.041 RESID 92 (D): CA 53.078 53.078 52.232 0.846 RESID 92 (D): CB 39.764 39.764 40.834 -1.069 RESID 92 (D): H 7.878 7.878 8.789 -0.911 RESID 93 (P): HA 4.403 4.403 4.208 0.195 RESID 93 (P): CA 65.864 65.864 65.564 0.299 RESID 93 (P): CB 32.221 32.221 31.975 0.246 RESID 94 (E): N 119.504 119.504 117.810 1.694 RESID 94 (E): HA 4.050 4.050 4.112 -0.062 RESID 94 (E): C 179.182 179.182 178.811 0.371 RESID 94 (E): CA 59.218 59.218 59.390 -0.172 RESID 94 (E): CB 28.950 28.950 29.439 -0.489 RESID 94 (E): H 8.156 8.156 8.140 0.016 RESID 95 (T): N 120.651 120.651 117.243 3.408 RESID 95 (T): HA 3.751 3.751 3.981 -0.230 RESID 95 (T): C 175.888 175.888 176.341 -0.453 RESID 95 (T): CA 65.764 65.764 66.625 -0.861 RESID 95 (T): CB 67.338 67.338 68.930 -1.592 RESID 95 (T): H 8.315 8.315 8.116 0.199 RESID 96 (D): N 120.554 120.554 121.166 -0.612 RESID 96 (D): HA 4.233 4.233 4.341 -0.108 RESID 96 (D): C 178.275 178.275 178.193 0.082 RESID 96 (D): CA 56.221 56.221 57.707 -1.486 RESID 96 (D): CB 41.038 41.038 40.872 0.166 RESID 96 (D): H 8.381 8.381 8.643 -0.262 RESID 97 (E): N 117.457 117.457 118.895 -1.438 RESID 97 (E): HA 3.865 3.865 3.955 -0.090 RESID 97 (E): C 178.790 178.790 178.800 -0.010 RESID 97 (E): CA 59.209 59.209 59.900 -0.691 RESID 97 (E): CB 29.046 29.046 29.540 -0.494 RESID 97 (E): H 7.727 7.727 8.066 -0.339 RESID 98 (Q): N 118.704 118.704 117.986 0.718 RESID 98 (Q): HA 3.974 3.974 4.138 -0.164 RESID 98 (Q): C 178.756 178.756 178.460 0.296 RESID 98 (Q): CA 58.240 58.240 58.312 -0.072 RESID 98 (Q): CB 27.932 27.932 28.242 -0.310 RESID 98 (Q): H 7.733 7.733 7.592 0.141 RESID 99 (L): N 119.242 119.242 120.695 -1.453 RESID 99 (L): HA 3.914 3.914 3.952 -0.038 RESID 99 (L): CA 57.719 57.719 58.014 -0.295 RESID 99 (L): CB 39.883 39.883 41.404 -1.521 RESID 99 (L): H 8.494 8.494 8.463 0.031 RESID 100 (Q): N 118.689 118.689 116.899 1.790 RESID 100 (Q): HA 3.964 3.964 4.000 -0.036 RESID 100 (Q): CA 58.634 58.634 58.559 0.075 RESID 100 (Q): CB 27.718 27.718 28.181 -0.463 RESID 100 (Q): H 8.202 8.202 8.515 -0.313 RESID 101 (K): N 120.369 120.369 119.228 1.141 RESID 101 (K): HA 3.934 3.934 4.117 -0.183 RESID 101 (K): CA 58.742 58.742 58.077 0.665 RESID 101 (K): CB 31.861 31.861 32.321 -0.460 RESID 101 (K): H 7.783 7.783 7.554 0.229 RESID 102 (L): N 117.862 117.862 118.546 -0.684 RESID 102 (L): HA 4.157 4.157 4.078 0.079 RESID 102 (L): C 177.526 177.526 177.869 -0.343 RESID 102 (L): CA 55.174 55.174 56.079 -0.905 RESID 102 (L): CB 42.966 42.966 42.182 0.784 RESID 102 (L): H 7.512 7.512 7.900 -0.388 RESID 103 (G): N 108.863 108.863 107.206 1.657 RESID 103 (G): C 174.353 174.353 174.072 0.281 RESID 103 (G): CA 45.565 45.565 45.196 0.369 RESID 103 (G): H 7.851 7.851 7.703 0.148 RESID 104 (V): N 120.506 120.506 120.180 0.326 RESID 104 (V): HA 3.852 3.852 4.372 -0.520 RESID 104 (V): CA 61.751 61.751 60.833 0.918 RESID 104 (V): CB 32.824 32.824 34.739 -1.915 RESID 104 (V): H 7.726 7.726 7.854 -0.128 RESID 105 (Q): N 124.776 124.776 125.854 -1.078 RESID 105 (Q): HA 4.107 4.107 4.246 -0.139 RESID 105 (Q): CA 55.170 55.170 56.093 -0.923 RESID 105 (Q): CB 28.783 28.783 26.246 2.537 RESID 105 (Q): H 8.245 8.245 8.938 -0.693 RESID 106 (V): HA 3.461 3.461 3.676 -0.215 RESID 106 (V): C 179.182 179.182 176.945 2.237 RESID 106 (V): CA 64.553 64.553 65.347 -0.795 RESID 106 (V): CB 30.309 30.309 31.397 -1.088 RESID 106 (V): H 8.504 8.504 8.521 -0.017 RESID 107 (R): HA 4.240 4.240 4.029 0.211 RESID 108 (E): HA 3.619 3.619 4.232 -0.613 RESID 108 (E): CA 59.746 59.746 57.665 2.081 RESID 108 (E): CB 29.234 29.234 29.917 -0.683 RESID 108 (E): H 8.690 8.690 7.594 1.096 RESID 110 (L): HA 4.042 4.042 4.096 -0.054 RESID 110 (L): CA 56.360 56.360 58.174 -1.814 RESID 110 (L): CB 42.120 42.120 42.208 -0.088 RESID 111 (L): N 116.974 116.974 114.806 2.168 RESID 111 (L): HA 4.083 4.083 4.778 -0.695 RESID 111 (L): C 177.598 177.598 178.627 -1.029 RESID 111 (L): CA 55.628 55.628 56.412 -0.784 RESID 111 (L): CB 40.977 40.977 41.441 -0.465 RESID 111 (L): H 7.791 7.791 7.645 0.146 RESID 112 (R): N 119.231 119.231 120.021 -0.790 RESID 112 (R): HA 4.152 4.152 4.094 0.058 RESID 112 (R): C 176.246 176.246 177.988 -1.742 RESID 112 (R): CA 56.180 56.180 58.368 -2.188 RESID 112 (R): CB 30.340 30.340 30.815 -0.475 RESID 112 (R): H 7.528 7.528 8.380 -0.852 RESID 113 (A): N 123.896 123.896 120.605 3.291 RESID 113 (A): HA 4.139 4.139 4.154 -0.015 RESID 113 (A): C 177.783 177.783 178.033 -0.250 RESID 113 (A): CA 52.649 52.649 54.044 -1.395 RESID 113 (A): CB 18.618 18.618 19.407 -0.789 RESID 113 (A): H 7.954 7.954 7.843 0.111 RESID 114 (Q): N 118.555 118.555 117.852 0.703 RESID 114 (Q): HA 4.159 4.159 4.481 -0.322 RESID 114 (Q): C 175.815 175.815 174.597 1.218 RESID 114 (Q): CA 55.551 55.551 55.499 0.051 RESID 114 (Q): CB 29.023 29.023 28.896 0.127 RESID 114 (Q): H 8.121 8.121 7.625 0.496 RESID 115 (E): N 121.589 121.589 124.604 -3.015 RESID 115 (E): HA 4.130 4.130 4.415 -0.285 RESID 115 (E): C 175.637 175.637 175.664 -0.027 RESID 115 (E): CA 55.779 55.779 55.795 -0.016 RESID 115 (E): CB 30.038 30.038 29.932 0.106 RESID 115 (E): H 8.164 8.164 8.709 -0.545 RESID 116 (A): N 126.435 126.435 123.741 2.694 RESID 116 (A): HA 4.459 4.459 4.165 0.294 RESID 116 (A): CA 50.094 50.094 51.996 -1.902 RESID 116 (A): CB 17.622 17.622 18.040 -0.418 RESID 116 (A): H 8.266 8.266 8.047 0.219 RESID 117 (P): HA 4.304 4.304 4.426 -0.122 RESID 117 (P): C 177.580 177.580 176.728 0.852 RESID 117 (P): CA 62.789 62.789 62.675 0.114 RESID 117 (P): CB 31.812 31.812 30.611 1.201 RESID 118 (G): N 109.304 109.304 112.505 -3.201 RESID 118 (G): C 173.872 173.872 174.045 -0.173 RESID 118 (G): CA 45.014 45.014 44.771 0.243 RESID 118 (G): H 8.425 8.425 8.097 0.328 RESID 119 (Q): N 120.070 120.070 119.535 0.535 RESID 119 (Q): HA 4.214 4.214 4.859 -0.645 RESID 119 (Q): C 174.692 174.692 176.975 -2.283 RESID 119 (Q): CA 55.442 55.442 56.403 -0.961 RESID 119 (Q): CB 29.308 29.308 30.087 -0.779 RESID 119 (Q): H 8.081 8.081 8.612 -0.531 N HA C CA CB H RESID 6 (D): -1.723 -0.236 ----- 0.788 -2.290 -0.155 RESID 7 (P): ----- -0.019 0.827 -0.682 -0.700 ----- RESID 8 (F): 3.675 -0.123 ----- 0.067 -3.151 0.486 RESID 9 (T): -2.178 -0.231 1.495 -1.820 -0.653 -0.420 RESID 10 (M): 1.604 -0.371 -1.186 -3.973 ----- -0.462 RESID 11 (L): ----- 0.442 ----- -1.579 3.597 ----- RESID 12 (P): ----- -0.050 ----- -0.432 -0.822 ----- RESID 13 (R): -1.978 -0.268 -1.179 -0.211 -1.107 -0.546 RESID 14 (L): -1.253 0.423 0.300 -1.510 0.273 -0.086 RESID 15 (C): -1.184 -0.082 -0.612 -0.595 1.439 0.248 RESID 16 (C): -0.682 -0.475 -1.713 1.641 0.421 0.157 RESID 17 (L): 2.747 -0.329 0.601 2.003 -0.374 0.477 RESID 18 (E): 3.119 0.079 0.037 0.041 -1.426 -0.076 RESID 19 (K): -2.322 -0.642 -0.059 2.324 -0.048 -0.393 RESID 20 (G): -2.390 ----- ----- 0.301 ----- -1.628 RESID 21 (P): ----- -0.105 0.716 -0.494 -0.093 ----- RESID 22 (N): -1.061 0.093 -0.496 -1.001 0.084 0.592 RESID 23 (G): -1.710 ----- 1.324 -1.917 ----- -0.525 RESID 24 (Y): -2.093 -0.639 1.512 2.964 -0.926 1.068 RESID 25 (G): -2.109 ----- 0.183 0.376 ----- -0.079 RESID 26 (F): -6.375 -0.176 -1.214 -0.019 -0.657 -0.740 RESID 27 (H): -0.335 -0.153 0.956 -0.637 -0.845 -1.204 RESID 28 (L): 2.803 -0.068 0.780 0.343 -1.157 0.793 RESID 29 (H): 2.978 -0.239 -0.737 1.929 0.626 0.675 RESID 30 (G): 0.187 ----- -1.215 -0.473 ----- -0.174 RESID 31 (E): -4.883 -0.158 -1.024 -0.938 1.433 0.523 RESID 32 (K): -2.112 -0.075 0.795 -0.254 -0.121 -0.391 RESID 33 (G): -0.923 ----- -0.827 0.298 ----- 0.421 RESID 34 (K): -2.650 -0.075 0.482 -0.455 0.748 -0.337 RESID 35 (L): 6.526 -0.137 0.375 0.664 0.303 0.529 RESID 36 (G): 4.660 ----- -0.722 0.523 ----- 0.986 RESID 37 (Q): -3.503 -0.371 -0.974 0.308 0.119 0.731 RESID 38 (Y): 0.393 0.124 0.387 -1.165 0.025 0.098 RESID 39 (I): -2.158 -0.209 -0.767 -2.069 -1.014 0.249 RESID 40 (R): 2.394 -0.418 -0.956 0.324 -0.813 0.152 RESID 41 (L): -2.183 -0.300 -0.871 -0.189 -0.877 -0.610 RESID 42 (V): 3.252 -0.425 -0.029 1.059 0.074 0.304 RESID 43 (E): 0.043 -0.247 ----- 0.212 -1.190 0.135 RESID 44 (P): ----- -0.117 0.772 0.140 0.038 ----- RESID 45 (G): -1.856 ----- -0.601 0.415 ----- -0.418 RESID 46 (S): -1.863 -0.434 ----- 1.396 -0.637 -0.310 RESID 47 (P): ----- -0.107 2.202 0.585 0.683 ----- RESID 48 (A): -5.546 -0.157 -2.109 -0.189 1.794 0.117 RESID 49 (E): 2.709 -0.190 2.203 0.387 0.130 -0.100 RESID 50 (K): 2.989 -0.248 -0.577 1.294 -0.128 0.656 RESID 51 (A): -1.140 0.064 0.746 -0.692 0.374 0.122 RESID 52 (G): -1.486 ----- 0.328 0.245 ----- 0.219 RESID 53 (L): -0.565 -0.506 -1.038 0.384 0.405 -0.471 RESID 54 (L): -0.023 -0.146 0.566 -0.773 -0.903 0.132 RESID 55 (A): -1.807 -0.653 0.796 0.215 -1.742 0.070 RESID 56 (G): -1.853 ----- 0.160 -0.274 ----- 0.352 RESID 57 (D): -0.201 -0.305 -0.309 -0.637 -0.299 0.308 RESID 58 (R): -0.931 -0.452 0.708 -0.545 0.628 -0.159 RESID 59 (L): -2.124 -0.428 -0.909 -0.119 0.285 -0.766 RESID 60 (V): -1.546 -0.228 ----- 0.020 -0.377 -0.390 RESID 61 (E): -6.449 0.139 1.386 -0.621 0.446 -0.377 RESID 62 (V): -5.495 -0.410 -0.344 -0.139 -0.540 -0.548 RESID 63 (N): 0.944 -0.159 -0.319 -0.264 -1.397 0.383 RESID 64 (G): -0.723 ----- -0.032 -0.040 ----- 0.222 RESID 65 (E): -0.998 -0.023 -0.001 0.324 -1.726 0.141 RESID 66 (N): -2.141 -0.004 0.330 1.573 0.834 -0.058 RESID 67 (V): -1.871 0.135 0.724 -2.232 -0.459 -0.354 RESID 68 (E): 2.112 -0.269 1.143 2.561 2.364 0.269 RESID 69 (K): 0.347 -0.121 0.310 -0.869 -0.796 1.051 RESID 70 (E): -1.926 -0.363 1.917 1.490 -0.030 -0.843 RESID 71 (T): 2.067 -0.353 0.068 0.199 -0.051 0.681 RESID 72 (H): -2.533 -0.555 -1.401 -0.786 -1.902 0.335 RESID 73 (Q): -2.119 -0.270 0.310 -0.658 -0.539 -0.153 RESID 74 (Q): 0.701 -0.226 0.641 -0.114 -0.360 -0.259 RESID 75 (V): 3.707 -0.314 0.413 1.434 -0.224 0.073 RESID 76 (V): -2.557 -0.108 0.540 0.209 -0.243 0.473 RESID 77 (S): -0.456 -0.159 0.340 0.042 -0.450 -0.298 RESID 78 (R): 0.154 -0.112 0.643 -0.205 0.230 -0.105 RESID 79 (I): -0.507 -0.323 -0.483 -0.337 -0.464 -0.538 RESID 80 (R): 0.078 -0.166 0.136 0.903 0.479 0.328 RESID 81 (A): -0.430 -0.255 -0.050 0.522 -0.319 -0.013 RESID 82 (A): 0.818 0.162 0.210 -1.306 -1.911 -0.029 RESID 83 (L): -1.557 -0.214 -0.826 0.047 -1.156 -0.523 RESID 84 (N): 1.370 -0.109 -0.542 0.901 1.000 0.272 RESID 85 (A): 3.443 0.268 0.973 0.383 -0.689 0.401 RESID 86 (V): -3.530 0.186 -2.357 -0.097 -1.226 -0.481 RESID 87 (R): -1.477 0.454 0.197 -1.176 0.805 -0.289 RESID 88 (L): -0.645 0.020 -1.216 -1.030 0.005 0.007 RESID 89 (L): -1.470 0.044 0.720 -0.209 -0.584 -0.136 RESID 90 (V): -2.762 -0.103 0.444 -0.392 0.847 -0.343 RESID 91 (V): -7.068 0.178 0.236 -0.681 0.285 -0.212 RESID 92 (D): -0.260 0.041 ----- 0.846 -1.069 -0.911 RESID 93 (P): ----- 0.195 ----- 0.299 0.246 ----- RESID 94 (E): 1.694 -0.062 0.371 -0.172 -0.489 0.016 RESID 95 (T): 3.408 -0.230 -0.453 -0.861 -1.592 0.199 RESID 96 (D): -0.612 -0.108 0.082 -1.486 0.166 -0.262 RESID 97 (E): -1.438 -0.090 -0.010 -0.691 -0.494 -0.339 RESID 98 (Q): 0.718 -0.164 0.296 -0.072 -0.310 0.141 RESID 99 (L): -1.453 -0.038 ----- -0.295 -1.521 0.031 RESID 100 (Q): 1.790 -0.036 ----- 0.075 -0.463 -0.313 RESID 101 (K): 1.141 -0.183 ----- 0.665 -0.460 0.229 RESID 102 (L): -0.684 0.079 -0.343 -0.905 0.784 -0.388 RESID 103 (G): 1.657 ----- 0.281 0.369 ----- 0.148 RESID 104 (V): 0.326 -0.520 ----- 0.918 -1.915 -0.128 RESID 105 (Q): -1.078 -0.139 ----- -0.923 2.537 -0.693 RESID 106 (V): ----- -0.215 2.237 -0.795 -1.088 -0.017 RESID 107 (R): ----- 0.211 ----- ----- ----- ----- RESID 108 (E): ----- -0.613 ----- 2.081 -0.683 1.096 RESID 110 (L): ----- -0.054 ----- -1.814 -0.088 ----- RESID 111 (L): 2.168 -0.695 -1.029 -0.784 -0.465 0.146 RESID 112 (R): -0.790 0.058 -1.742 -2.188 -0.475 -0.852 RESID 113 (A): 3.291 -0.015 -0.250 -1.395 -0.789 0.111 RESID 114 (Q): 0.703 -0.322 1.218 0.051 0.127 0.496 RESID 115 (E): -3.015 -0.285 -0.027 -0.016 0.106 -0.545 RESID 116 (A): 2.694 0.294 ----- -1.902 -0.418 0.219 RESID 117 (P): ----- -0.122 0.852 0.114 1.201 ----- RESID 118 (G): -3.201 ----- -0.173 0.243 ----- 0.328 RESID 119 (Q): 0.535 -0.645 -2.283 -0.961 -0.779 -0.531 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 102 Average Difference: 0.524 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 126 Average Difference: 0.098 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 95 Average Difference: -0.029 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 113 Average Difference: 0.118 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 100 Average Difference: 0.248 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 104 Average Difference: 0.023 +/- 0.482 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 122.004 -2.313 RESID 5 (I): HA 4.058 4.058 4.219 -0.161 RESID 5 (I): C 175.649 175.649 175.682 -0.033 RESID 5 (I): CA 60.596 60.596 61.736 -1.140 RESID 5 (I): CB 38.674 38.674 38.769 -0.095 RESID 5 (I): H 8.370 8.370 8.190 0.180 RESID 6 (D): N 126.564 126.564 128.182 -1.618 RESID 6 (D): HA 4.690 4.690 4.837 -0.147 RESID 6 (D): CA 52.261 52.261 51.518 0.743 RESID 6 (D): CB 40.555 40.555 41.635 -1.080 RESID 6 (D): H 8.373 8.373 8.539 -0.166 RESID 7 (P): HA 4.160 4.160 4.357 -0.197 RESID 7 (P): C 176.417 176.417 175.435 0.982 RESID 7 (P): CA 63.051 63.051 63.717 -0.666 RESID 7 (P): CB 31.680 31.680 32.289 -0.609 RESID 8 (F): N 117.858 117.858 116.097 1.761 RESID 8 (F): HA 4.544 4.544 4.752 -0.208 RESID 8 (F): CA 57.253 57.253 57.606 -0.353 RESID 8 (F): CB 38.444 38.444 42.382 -3.938 RESID 8 (F): H 7.974 7.974 7.602 0.372 RESID 9 (T): N 112.459 112.459 118.869 -6.410 RESID 9 (T): HA 4.338 4.338 4.430 -0.092 RESID 9 (T): C 175.888 175.888 173.343 2.545 RESID 9 (T): CA 60.827 60.827 62.024 -1.197 RESID 9 (T): CB 69.387 69.387 69.804 -0.417 RESID 9 (T): H 7.927 7.927 8.455 -0.528 RESID 10 (M): N 121.338 121.338 121.345 -0.007 RESID 10 (M): HA 4.310 4.310 4.164 0.146 RESID 10 (M): C 174.386 174.386 174.342 0.044 RESID 10 (M): CA 52.415 52.415 55.861 -3.446 RESID 10 (M): H 7.648 7.648 8.623 -0.975 RESID 11 (L): HA 4.690 4.690 4.482 0.208 RESID 11 (L): CA 52.606 52.606 52.636 -0.030 RESID 11 (L): CB 44.079 44.079 40.801 3.278 RESID 12 (P): HA 4.617 4.617 4.517 0.100 RESID 12 (P): CA 62.265 62.265 62.731 -0.466 RESID 12 (P): CB 31.826 31.826 32.842 -1.016 RESID 13 (R): N 118.005 118.005 121.111 -3.106 RESID 13 (R): HA 4.384 4.384 4.541 -0.157 RESID 13 (R): C 173.498 173.498 174.694 -1.196 RESID 13 (R): CA 54.675 54.675 54.885 -0.210 RESID 13 (R): CB 32.565 32.565 32.978 -0.413 RESID 13 (R): H 8.484 8.484 8.482 0.002 RESID 14 (L): N 124.897 124.897 123.675 1.222 RESID 14 (L): HA 4.868 4.868 4.360 0.508 RESID 14 (L): C 176.144 176.144 176.566 -0.422 RESID 14 (L): CA 53.047 53.047 54.889 -1.842 RESID 14 (L): CB 42.957 42.957 42.761 0.196 RESID 14 (L): H 8.520 8.520 8.416 0.104 RESID 15 (C): N 127.167 127.167 128.971 -1.804 RESID 15 (C): HA 4.591 4.591 4.554 0.037 RESID 15 (C): C 173.408 173.408 173.654 -0.246 RESID 15 (C): CA 57.454 57.454 59.401 -1.947 RESID 15 (C): CB 29.325 29.325 27.150 2.175 RESID 15 (C): H 9.247 9.247 8.911 0.336 RESID 16 (C): N 125.133 125.133 126.233 -1.100 RESID 16 (C): HA 4.736 4.736 5.153 -0.417 RESID 16 (C): C 172.784 172.784 174.380 -1.596 RESID 16 (C): CA 58.040 58.040 58.281 -0.240 RESID 16 (C): CB 27.242 27.242 27.411 -0.169 RESID 16 (C): H 9.049 9.049 8.984 0.065 RESID 17 (L): N 124.624 124.624 123.448 1.176 RESID 17 (L): HA 4.652 4.652 4.951 -0.299 RESID 17 (L): C 175.672 175.672 175.149 0.523 RESID 17 (L): CA 55.224 55.224 53.282 1.942 RESID 17 (L): CB 44.042 44.042 44.733 -0.691 RESID 17 (L): H 8.750 8.750 8.218 0.532 RESID 18 (E): N 121.610 121.610 119.602 2.008 RESID 18 (E): HA 4.760 4.760 4.876 -0.116 RESID 18 (E): C 175.548 175.548 175.944 -0.396 RESID 18 (E): CA 54.861 54.861 55.175 -0.314 RESID 18 (E): CB 31.312 31.312 31.457 -0.145 RESID 18 (E): H 8.304 8.304 8.708 -0.404 RESID 19 (K): N 123.922 123.922 126.109 -2.187 RESID 19 (K): HA 3.110 3.110 3.943 -0.833 RESID 19 (K): C 176.635 176.635 176.485 0.150 RESID 19 (K): CA 58.488 58.488 55.805 2.683 RESID 19 (K): CB 32.325 32.325 32.949 -0.624 RESID 19 (K): H 8.131 8.131 8.716 -0.585 RESID 20 (G): N 112.282 112.282 114.237 -1.955 RESID 20 (G): CA 44.045 44.045 43.820 0.225 RESID 20 (G): H 6.955 6.955 8.647 -1.692 RESID 21 (P): HA 4.177 4.177 4.342 -0.165 RESID 21 (P): C 177.081 177.081 176.911 0.170 RESID 21 (P): CA 64.322 64.322 64.721 -0.399 RESID 21 (P): CB 31.581 31.581 32.013 -0.432 RESID 22 (N): N 114.637 114.637 115.913 -1.276 RESID 22 (N): HA 4.919 4.919 4.785 0.134 RESID 22 (N): C 175.102 175.102 175.275 -0.173 RESID 22 (N): CA 51.618 51.618 52.748 -1.130 RESID 22 (N): CB 38.930 38.930 39.126 -0.195 RESID 22 (N): H 8.462 8.462 8.320 0.142 RESID 23 (G): N 107.193 107.193 108.947 -1.754 RESID 23 (G): C 174.932 174.932 173.875 1.057 RESID 23 (G): CA 44.426 44.426 46.476 -2.050 RESID 23 (G): H 7.499 7.499 7.940 -0.441 RESID 24 (Y): N 119.910 119.910 122.464 -2.554 RESID 24 (Y): HA 4.309 4.309 4.981 -0.672 RESID 24 (Y): C 177.188 177.188 175.772 1.416 RESID 24 (Y): CA 60.745 60.745 57.050 3.695 RESID 24 (Y): CB 40.447 40.447 41.504 -1.057 RESID 24 (Y): H 8.894 8.894 7.818 1.076 RESID 25 (G): N 104.016 104.016 106.735 -2.719 RESID 25 (G): C 173.020 173.020 172.825 0.195 RESID 25 (G): CA 45.521 45.521 45.405 0.116 RESID 25 (G): H 8.394 8.394 8.055 0.339 RESID 26 (F): N 110.891 110.891 117.906 -7.015 RESID 26 (F): HA 5.639 5.639 5.776 -0.137 RESID 26 (F): C 172.250 172.250 173.689 -1.439 RESID 26 (F): CA 54.106 54.106 53.852 0.254 RESID 26 (F): CB 41.690 41.690 41.602 0.088 RESID 26 (F): H 6.711 6.711 7.554 -0.843 RESID 27 (H): N 118.261 118.261 121.179 -2.918 RESID 27 (H): HA 4.784 4.784 4.741 0.043 RESID 27 (H): C 174.659 174.659 173.534 1.125 RESID 27 (H): CA 54.557 54.557 55.257 -0.700 RESID 27 (H): CB 32.844 32.844 33.023 -0.179 RESID 27 (H): H 7.964 7.964 9.238 -1.274 RESID 28 (L): N 125.694 125.694 125.217 0.477 RESID 28 (L): HA 5.485 5.485 5.127 0.358 RESID 28 (L): C 176.849 176.849 175.432 1.417 RESID 28 (L): CA 53.663 53.663 53.710 -0.047 RESID 28 (L): CB 45.031 45.031 45.111 -0.080 RESID 28 (L): H 9.554 9.554 8.762 0.792 RESID 29 (H): N 119.263 119.263 121.388 -2.125 RESID 29 (H): HA 4.761 4.761 5.146 -0.385 RESID 29 (H): C 173.447 173.447 173.638 -0.191 RESID 29 (H): CA 55.791 55.791 53.519 2.272 RESID 29 (H): CB 32.836 32.836 33.462 -0.627 RESID 29 (H): H 9.625 9.625 9.586 0.039 RESID 30 (G): N 110.254 110.254 109.608 0.646 RESID 30 (G): C 172.917 172.917 173.743 -0.826 RESID 30 (G): CA 43.983 43.983 44.372 -0.389 RESID 30 (G): H 8.403 8.403 8.570 -0.167 RESID 31 (E): N 119.753 119.753 123.350 -3.597 RESID 31 (E): HA 4.283 4.283 4.313 -0.030 RESID 31 (E): C 175.939 175.939 176.810 -0.871 RESID 31 (E): CA 54.431 54.431 56.012 -1.581 RESID 31 (E): CB 32.343 32.343 30.678 1.665 RESID 31 (E): H 9.060 9.060 8.621 0.439 RESID 32 (K): N 124.046 124.046 125.067 -1.021 RESID 32 (K): HA 3.914 3.914 3.912 0.002 RESID 32 (K): C 177.776 177.776 177.119 0.657 RESID 32 (K): CA 57.714 57.714 58.027 -0.313 RESID 32 (K): CB 31.831 31.831 31.551 0.280 RESID 32 (K): H 8.424 8.424 8.746 -0.322 RESID 33 (G): N 113.177 113.177 114.517 -1.340 RESID 33 (G): C 173.408 173.408 174.206 -0.798 RESID 33 (G): CA 45.033 45.033 44.673 0.360 RESID 33 (G): H 8.856 8.856 8.481 0.375 RESID 34 (K): N 118.719 118.719 121.375 -2.656 RESID 34 (K): HA 4.640 4.640 4.626 0.014 RESID 34 (K): C 176.528 176.528 176.863 -0.335 RESID 34 (K): CA 54.557 54.557 55.569 -1.012 RESID 34 (K): CB 34.863 34.863 33.469 1.394 RESID 34 (K): H 7.790 7.790 8.173 -0.383 RESID 35 (L): N 124.084 124.084 117.370 6.714 RESID 35 (L): HA 4.485 4.485 4.674 -0.189 RESID 35 (L): C 177.646 177.646 176.152 1.494 RESID 35 (L): CA 54.662 54.662 54.187 0.475 RESID 35 (L): CB 42.676 42.676 41.334 1.342 RESID 35 (L): H 8.759 8.759 8.536 0.223 RESID 36 (G): N 110.962 110.962 105.315 5.647 RESID 36 (G): C 173.070 173.070 172.767 0.303 RESID 36 (G): CA 44.526 44.526 44.021 0.505 RESID 36 (G): H 8.533 8.533 7.209 1.324 RESID 37 (Q): N 117.136 117.136 119.894 -2.758 RESID 37 (Q): HA 4.489 4.489 4.613 -0.124 RESID 37 (Q): C 173.925 173.925 174.611 -0.686 RESID 37 (Q): CA 53.806 53.806 53.907 -0.101 RESID 37 (Q): CB 31.843 31.843 30.877 0.966 RESID 37 (Q): H 8.885 8.885 8.396 0.489 RESID 38 (Y): N 119.053 119.053 120.287 -1.234 RESID 38 (Y): HA 5.195 5.195 5.158 0.037 RESID 38 (Y): C 176.110 176.110 175.466 0.644 RESID 38 (Y): CA 55.230 55.230 55.790 -0.560 RESID 38 (Y): CB 41.982 41.982 41.838 0.144 RESID 38 (Y): H 8.719 8.719 9.120 -0.401 RESID 39 (I): N 120.624 120.624 121.556 -0.932 RESID 39 (I): HA 4.250 4.250 4.323 -0.073 RESID 39 (I): C 175.797 175.797 176.537 -0.740 RESID 39 (I): CA 60.231 60.231 62.380 -2.149 RESID 39 (I): CB 35.394 35.394 36.683 -1.289 RESID 39 (I): H 9.208 9.208 8.950 0.258 RESID 40 (R): N 130.372 130.372 127.532 2.840 RESID 40 (R): HA 4.087 4.087 4.460 -0.373 RESID 40 (R): C 174.846 174.846 175.595 -0.749 RESID 40 (R): CA 56.610 56.610 56.053 0.557 RESID 40 (R): CB 31.315 31.315 32.856 -1.541 RESID 40 (R): H 9.240 9.240 9.215 0.025 RESID 41 (L): N 116.642 116.642 120.625 -3.983 RESID 41 (L): HA 4.358 4.358 4.721 -0.363 RESID 41 (L): C 173.658 173.658 174.595 -0.937 RESID 41 (L): CA 54.685 54.685 54.396 0.289 RESID 41 (L): CB 45.215 45.215 45.862 -0.647 RESID 41 (L): H 7.130 7.130 8.018 -0.888 RESID 42 (V): N 125.934 125.934 123.406 2.528 RESID 42 (V): HA 4.355 4.355 4.617 -0.262 RESID 42 (V): C 175.548 175.548 175.777 -0.229 RESID 42 (V): CA 61.253 61.253 60.659 0.594 RESID 42 (V): CB 33.223 33.223 33.726 -0.503 RESID 42 (V): H 8.731 8.731 8.475 0.256 RESID 43 (E): N 128.285 128.285 128.807 -0.522 RESID 43 (E): HA 4.321 4.321 4.678 -0.357 RESID 43 (E): CA 54.660 54.660 53.825 0.835 RESID 43 (E): CB 28.729 28.729 29.988 -1.259 RESID 43 (E): H 9.102 9.102 9.091 0.011 RESID 44 (P): HA 4.440 4.440 4.614 -0.174 RESID 44 (P): C 178.222 178.222 177.600 0.622 RESID 44 (P): CA 63.298 63.298 63.114 0.185 RESID 44 (P): CB 31.388 31.388 31.327 0.061 RESID 45 (G): N 113.166 113.166 114.788 -1.622 RESID 45 (G): C 173.515 173.515 174.037 -0.522 RESID 45 (G): CA 45.525 45.525 44.883 0.642 RESID 45 (G): H 9.416 9.416 9.760 -0.344 RESID 46 (S): N 114.219 114.219 116.253 -2.034 RESID 46 (S): HA 4.670 4.670 4.998 -0.328 RESID 46 (S): CA 57.103 57.103 55.661 1.442 RESID 46 (S): CB 64.458 64.458 64.937 -0.479 RESID 46 (S): H 7.422 7.422 7.746 -0.324 RESID 47 (P): HA 4.287 4.287 4.367 -0.080 RESID 47 (P): C 179.487 179.487 177.650 1.837 RESID 47 (P): CA 65.337 65.337 64.531 0.806 RESID 47 (P): CB 32.339 32.339 31.799 0.540 RESID 48 (A): N 116.941 116.941 121.830 -4.889 RESID 48 (A): HA 3.808 3.808 4.044 -0.236 RESID 48 (A): C 177.063 177.063 179.687 -2.624 RESID 48 (A): CA 55.110 55.110 55.221 -0.111 RESID 48 (A): CB 20.174 20.174 18.195 1.979 RESID 48 (A): H 7.855 7.855 7.858 -0.003 RESID 49 (E): N 120.064 120.064 117.913 2.151 RESID 49 (E): HA 3.854 3.854 3.983 -0.129 RESID 49 (E): C 181.038 181.038 178.830 2.208 RESID 49 (E): CA 59.181 59.181 59.020 0.161 RESID 49 (E): CB 29.670 29.670 29.591 0.079 RESID 49 (E): H 7.732 7.732 7.820 -0.088 RESID 50 (K): N 120.570 120.570 116.861 3.709 RESID 50 (K): HA 3.924 3.924 4.161 -0.237 RESID 50 (K): C 177.580 177.580 177.316 0.264 RESID 50 (K): CA 58.780 58.780 57.867 0.913 RESID 50 (K): CB 31.804 31.804 32.383 -0.579 RESID 50 (K): H 8.156 8.156 7.532 0.624 RESID 51 (A): N 117.482 117.482 118.708 -1.226 RESID 51 (A): HA 4.308 4.308 4.297 0.011 RESID 51 (A): C 177.509 177.509 176.892 0.617 RESID 51 (A): CA 52.118 52.118 52.320 -0.202 RESID 51 (A): CB 20.195 20.195 19.764 0.431 RESID 51 (A): H 7.730 7.730 7.250 0.480 RESID 52 (G): N 103.549 103.549 105.076 -1.527 RESID 52 (G): C 174.888 174.888 174.221 0.667 RESID 52 (G): CA 45.023 45.023 44.623 0.400 RESID 52 (G): H 7.513 7.513 7.367 0.146 RESID 53 (L): N 120.806 120.806 122.179 -1.373 RESID 53 (L): HA 3.856 3.856 4.464 -0.608 RESID 53 (L): C 174.692 174.692 175.887 -1.195 RESID 53 (L): CA 55.190 55.190 54.701 0.489 RESID 53 (L): CB 42.994 42.994 41.790 1.204 RESID 53 (L): H 7.420 7.420 8.022 -0.602 RESID 54 (L): N 122.726 122.726 123.643 -0.917 RESID 54 (L): HA 4.505 4.505 4.651 -0.146 RESID 54 (L): C 176.350 176.350 175.242 1.108 RESID 54 (L): CA 52.981 52.981 54.072 -1.091 RESID 54 (L): CB 45.564 45.564 46.611 -1.047 RESID 54 (L): H 8.546 8.546 8.326 0.220 RESID 55 (A): N 122.735 122.735 127.578 -4.843 RESID 55 (A): HA 3.731 3.731 4.355 -0.624 RESID 55 (A): C 179.077 179.077 177.184 1.893 RESID 55 (A): CA 53.000 53.000 53.326 -0.326 RESID 55 (A): CB 17.068 17.068 17.828 -0.760 RESID 55 (A): H 8.551 8.551 8.660 -0.109 RESID 56 (G): N 112.553 112.553 112.110 0.443 RESID 56 (G): C 174.638 174.638 174.279 0.359 RESID 56 (G): CA 44.481 44.481 45.049 -0.568 RESID 56 (G): H 9.450 9.450 8.255 1.195 RESID 57 (D): N 121.912 121.912 124.522 -2.610 RESID 57 (D): HA 4.547 4.547 4.591 -0.044 RESID 57 (D): C 174.539 174.539 174.929 -0.390 RESID 57 (D): CA 55.157 55.157 56.231 -1.074 RESID 57 (D): CB 41.484 41.484 41.570 -0.086 RESID 57 (D): H 7.948 7.948 8.070 -0.122 RESID 58 (R): N 122.512 122.512 123.470 -0.958 RESID 58 (R): HA 3.981 3.981 4.860 -0.879 RESID 58 (R): C 175.512 175.512 175.359 0.153 RESID 58 (R): CA 55.169 55.169 55.961 -0.792 RESID 58 (R): CB 32.435 32.435 32.132 0.303 RESID 58 (R): H 8.570 8.570 8.934 -0.364 RESID 59 (L): N 126.506 126.506 128.579 -2.073 RESID 59 (L): HA 4.059 4.059 4.267 -0.208 RESID 59 (L): C 174.420 174.420 175.403 -0.983 RESID 59 (L): CA 55.179 55.179 55.327 -0.148 RESID 59 (L): CB 42.475 42.475 42.188 0.287 RESID 59 (L): H 7.917 7.917 8.825 -0.908 RESID 60 (V): N 124.914 124.914 125.722 -0.808 RESID 60 (V): HA 3.910 3.910 4.100 -0.190 RESID 60 (V): CA 63.788 63.788 63.407 0.381 RESID 60 (V): CB 32.805 32.805 32.666 0.139 RESID 60 (V): H 8.781 8.781 9.153 -0.372 RESID 61 (E): N 112.868 112.868 119.568 -6.700 RESID 61 (E): HA 5.212 5.212 5.307 -0.095 RESID 61 (E): C 175.717 175.717 174.274 1.443 RESID 61 (E): CA 54.186 54.186 54.823 -0.637 RESID 61 (E): CB 34.458 34.458 34.176 0.282 RESID 61 (E): H 7.332 7.332 7.939 -0.607 RESID 62 (V): N 118.357 118.357 123.911 -5.554 RESID 62 (V): HA 4.322 4.322 4.856 -0.534 RESID 62 (V): C 175.495 175.495 175.924 -0.429 RESID 62 (V): CA 60.750 60.750 60.944 -0.194 RESID 62 (V): CB 33.376 33.376 33.323 0.053 RESID 62 (V): H 8.342 8.342 8.742 -0.400 RESID 63 (N): N 129.063 129.063 127.938 1.125 RESID 63 (N): HA 4.179 4.179 4.322 -0.143 RESID 63 (N): C 175.051 175.051 175.040 0.011 RESID 63 (N): CA 53.644 53.644 54.317 -0.673 RESID 63 (N): CB 36.328 36.328 37.201 -0.873 RESID 63 (N): H 9.830 9.830 9.411 0.419 RESID 64 (G): N 103.346 103.346 102.177 1.169 RESID 64 (G): C 173.276 173.276 173.453 -0.177 RESID 64 (G): CA 45.043 45.043 44.797 0.246 RESID 64 (G): H 9.222 9.222 8.669 0.553 RESID 65 (E): N 119.230 119.230 121.039 -1.809 RESID 65 (E): HA 4.489 4.489 4.469 0.020 RESID 65 (E): C 174.745 174.745 175.027 -0.282 RESID 65 (E): CA 53.691 53.691 53.293 0.398 RESID 65 (E): CB 30.802 30.802 31.586 -0.784 RESID 65 (E): H 7.553 7.553 7.522 0.031 RESID 66 (N): N 123.478 123.478 126.668 -3.190 RESID 66 (N): HA 4.688 4.688 4.815 -0.127 RESID 66 (N): C 176.144 176.144 175.297 0.847 RESID 66 (N): CA 55.224 55.224 53.177 2.047 RESID 66 (N): CB 39.589 39.589 38.449 1.140 RESID 66 (N): H 8.865 8.865 8.988 -0.123 RESID 67 (V): N 117.695 117.695 119.653 -1.958 RESID 67 (V): HA 4.503 4.503 4.707 -0.204 RESID 67 (V): C 177.475 177.475 176.960 0.515 RESID 67 (V): CA 59.756 59.756 61.575 -1.819 RESID 67 (V): CB 31.321 31.321 31.173 0.148 RESID 67 (V): H 8.210 8.210 8.285 -0.075 RESID 68 (E): N 122.899 122.899 121.959 0.940 RESID 68 (E): HA 3.921 3.921 4.099 -0.178 RESID 68 (E): C 177.348 177.348 176.680 0.668 RESID 68 (E): CA 59.762 59.762 59.361 0.401 RESID 68 (E): CB 31.210 31.210 29.572 1.638 RESID 68 (E): H 8.427 8.427 8.574 -0.147 RESID 69 (K): N 113.848 113.848 113.740 0.108 RESID 69 (K): HA 4.414 4.414 5.118 -0.704 RESID 69 (K): C 176.510 176.510 175.755 0.755 RESID 69 (K): CA 54.675 54.675 54.574 0.101 RESID 69 (K): CB 31.762 31.762 32.667 -0.905 RESID 69 (K): H 8.576 8.576 7.895 0.681 RESID 70 (E): N 119.980 119.980 122.161 -2.181 RESID 70 (E): HA 4.361 4.361 4.469 -0.108 RESID 70 (E): C 176.831 176.831 176.002 0.829 RESID 70 (E): CA 56.329 56.329 55.819 0.510 RESID 70 (E): CB 31.293 31.293 30.824 0.469 RESID 70 (E): H 6.994 6.994 7.473 -0.479 RESID 71 (T): N 110.696 110.696 112.819 -2.123 RESID 71 (T): HA 4.270 4.270 4.596 -0.326 RESID 71 (T): C 174.812 174.812 175.471 -0.659 RESID 71 (T): CA 60.267 60.267 60.878 -0.611 RESID 71 (T): CB 71.497 71.497 70.809 0.688 RESID 71 (T): H 8.675 8.675 8.177 0.498 RESID 72 (H): N 118.876 118.876 120.222 -1.346 RESID 72 (H): HA 3.584 3.584 4.077 -0.493 RESID 72 (H): C 175.802 175.802 177.246 -1.444 RESID 72 (H): CA 60.717 60.717 61.513 -0.796 RESID 72 (H): CB 28.284 28.284 29.907 -1.623 RESID 72 (H): H 9.171 9.171 8.757 0.414 RESID 73 (Q): N 115.563 115.563 117.763 -2.200 RESID 73 (Q): HA 3.769 3.769 4.089 -0.320 RESID 73 (Q): C 179.060 179.060 178.332 0.728 RESID 73 (Q): CA 58.743 58.743 59.148 -0.405 RESID 73 (Q): CB 27.793 27.793 28.269 -0.476 RESID 73 (Q): H 8.666 8.666 8.779 -0.113 RESID 74 (Q): N 119.687 119.687 118.315 1.372 RESID 74 (Q): HA 3.837 3.837 4.072 -0.235 RESID 74 (Q): C 179.309 179.309 178.803 0.506 RESID 74 (Q): CA 58.723 58.723 58.507 0.216 RESID 74 (Q): CB 28.754 28.754 28.592 0.162 RESID 74 (Q): H 7.614 7.614 7.617 -0.003 RESID 75 (V): N 120.633 120.633 116.119 4.514 RESID 75 (V): HA 3.324 3.324 3.756 -0.432 RESID 75 (V): C 178.031 178.031 177.823 0.208 RESID 75 (V): CA 67.423 67.423 65.982 1.441 RESID 75 (V): CB 31.069 31.069 31.401 -0.331 RESID 75 (V): H 8.289 8.289 8.059 0.230 RESID 76 (V): N 118.966 118.966 120.937 -1.971 RESID 76 (V): HA 3.328 3.328 3.454 -0.126 RESID 76 (V): C 178.739 178.739 177.908 0.831 RESID 76 (V): CA 66.859 66.859 66.882 -0.023 RESID 76 (V): CB 30.847 30.847 30.945 -0.098 RESID 76 (V): H 8.364 8.364 8.188 0.176 RESID 77 (S): N 115.158 115.158 115.019 0.139 RESID 77 (S): HA 3.994 3.994 4.134 -0.140 RESID 77 (S): C 176.849 176.849 176.673 0.176 RESID 77 (S): CA 62.162 62.162 61.864 0.298 RESID 77 (S): CB 62.232 62.232 62.949 -0.717 RESID 77 (S): H 7.871 7.871 8.406 -0.535 RESID 78 (R): N 121.310 121.310 120.368 0.942 RESID 78 (R): HA 3.922 3.922 4.091 -0.169 RESID 78 (R): C 179.309 179.309 178.917 0.392 RESID 78 (R): CA 58.749 58.749 58.764 -0.015 RESID 78 (R): CB 30.279 30.279 30.194 0.085 RESID 78 (R): H 7.469 7.469 7.355 0.114 RESID 79 (I): N 119.383 119.383 119.983 -0.600 RESID 79 (I): HA 3.403 3.403 3.821 -0.418 RESID 79 (I): C 178.364 178.364 178.510 -0.146 RESID 79 (I): CA 64.290 64.290 64.731 -0.441 RESID 79 (I): CB 37.224 37.224 37.794 -0.570 RESID 79 (I): H 7.759 7.759 8.141 -0.382 RESID 80 (R): N 119.497 119.497 118.502 0.995 RESID 80 (R): HA 3.978 3.978 4.168 -0.190 RESID 80 (R): C 177.544 177.544 177.442 0.102 RESID 80 (R): CA 58.730 58.730 57.331 1.399 RESID 80 (R): CB 29.828 29.828 29.278 0.550 RESID 80 (R): H 8.407 8.407 8.439 -0.032 RESID 81 (A): N 118.814 118.814 119.596 -0.782 RESID 81 (A): HA 4.061 4.061 4.321 -0.260 RESID 81 (A): C 177.473 177.473 177.418 0.055 RESID 81 (A): CA 52.806 52.806 52.438 0.368 RESID 81 (A): CB 18.604 18.604 19.089 -0.485 RESID 81 (A): H 7.392 7.392 7.361 0.031 RESID 82 (A): N 121.771 121.771 121.166 0.605 RESID 82 (A): HA 4.310 4.310 4.171 0.139 RESID 82 (A): C 177.384 177.384 177.473 -0.089 RESID 82 (A): CA 51.604 51.604 52.592 -0.988 RESID 82 (A): CB 17.591 17.591 19.464 -1.873 RESID 82 (A): H 7.182 7.182 7.172 0.010 RESID 83 (L): N 122.357 122.357 123.200 -0.843 RESID 83 (L): HA 3.991 3.991 4.124 -0.133 RESID 83 (L): C 177.366 177.366 178.155 -0.789 RESID 83 (L): CA 56.977 56.977 58.341 -1.364 RESID 83 (L): CB 40.986 40.986 41.934 -0.948 RESID 83 (L): H 8.171 8.171 8.786 -0.615 RESID 84 (N): N 114.897 114.897 112.150 2.747 RESID 84 (N): HA 4.618 4.618 4.766 -0.148 RESID 84 (N): C 173.651 173.651 174.207 -0.556 RESID 84 (N): CA 54.194 54.194 52.834 1.359 RESID 84 (N): CB 39.903 39.903 39.056 0.847 RESID 84 (N): H 8.565 8.565 8.402 0.163 RESID 85 (A): N 124.026 124.026 121.039 2.987 RESID 85 (A): HA 5.071 5.071 5.099 -0.028 RESID 85 (A): C 175.751 175.751 174.847 0.904 RESID 85 (A): CA 52.110 52.110 51.678 0.432 RESID 85 (A): CB 21.156 21.156 21.938 -0.782 RESID 85 (A): H 7.808 7.808 7.449 0.359 RESID 86 (V): N 116.130 116.130 119.431 -3.301 RESID 86 (V): HA 4.592 4.592 4.348 0.244 RESID 86 (V): C 171.876 171.876 174.090 -2.214 RESID 86 (V): CA 59.748 59.748 59.799 -0.051 RESID 86 (V): CB 34.893 34.893 36.088 -1.195 RESID 86 (V): H 8.432 8.432 8.747 -0.315 RESID 87 (R): N 124.913 124.913 126.192 -1.279 RESID 87 (R): HA 4.998 4.998 4.656 0.342 RESID 87 (R): C 175.316 175.316 175.334 -0.018 RESID 87 (R): CA 53.991 53.991 55.194 -1.204 RESID 87 (R): CB 31.805 31.805 30.721 1.084 RESID 87 (R): H 8.255 8.255 8.535 -0.280 RESID 88 (L): N 125.141 125.141 126.175 -1.034 RESID 88 (L): HA 4.950 4.950 4.920 0.030 RESID 88 (L): C 173.836 173.836 174.891 -1.055 RESID 88 (L): CA 52.381 52.381 53.494 -1.113 RESID 88 (L): CB 43.952 43.952 44.383 -0.431 RESID 88 (L): H 9.041 9.041 9.059 -0.018 RESID 89 (L): N 126.927 126.927 128.314 -1.387 RESID 89 (L): HA 5.177 5.177 4.735 0.442 RESID 89 (L): C 175.726 175.726 174.704 1.022 RESID 89 (L): CA 53.709 53.709 53.771 -0.062 RESID 89 (L): CB 43.514 43.514 44.224 -0.710 RESID 89 (L): H 8.484 8.484 8.682 -0.198 RESID 90 (V): N 119.770 119.770 123.149 -3.379 RESID 90 (V): HA 5.438 5.438 5.347 0.091 RESID 90 (V): C 174.157 174.157 173.412 0.745 RESID 90 (V): CA 57.971 57.971 58.898 -0.927 RESID 90 (V): CB 36.856 36.856 35.222 1.634 RESID 90 (V): H 9.001 9.001 7.875 1.126 RESID 91 (V): N 112.698 112.698 119.845 -7.147 RESID 91 (V): HA 4.709 4.709 4.534 0.175 RESID 91 (V): C 173.993 173.993 174.136 -0.143 RESID 91 (V): CA 58.983 58.983 59.277 -0.294 RESID 91 (V): CB 35.466 35.466 35.515 -0.049 RESID 91 (V): H 8.011 8.011 8.219 -0.208 RESID 92 (D): N 127.066 127.066 127.209 -0.143 RESID 92 (D): HA 5.006 5.006 4.688 0.318 RESID 92 (D): CA 53.078 53.078 52.396 0.682 RESID 92 (D): CB 39.764 39.764 41.635 -1.871 RESID 92 (D): H 7.878 7.878 8.727 -0.849 RESID 93 (P): HA 4.403 4.403 4.221 0.182 RESID 93 (P): CA 65.864 65.864 65.350 0.513 RESID 93 (P): CB 32.221 32.221 31.939 0.282 RESID 94 (E): N 119.504 119.504 117.906 1.598 RESID 94 (E): HA 4.050 4.050 4.043 0.007 RESID 94 (E): C 179.182 179.182 178.637 0.545 RESID 94 (E): CA 59.218 59.218 59.785 -0.567 RESID 94 (E): CB 28.950 28.950 29.092 -0.142 RESID 94 (E): H 8.156 8.156 7.834 0.322 RESID 95 (T): N 120.651 120.651 116.173 4.478 RESID 95 (T): HA 3.751 3.751 4.008 -0.257 RESID 95 (T): C 175.888 175.888 176.102 -0.214 RESID 95 (T): CA 65.764 65.764 66.980 -1.216 RESID 95 (T): CB 67.338 67.338 68.368 -1.030 RESID 95 (T): H 8.315 8.315 8.906 -0.591 RESID 96 (D): N 120.554 120.554 121.803 -1.249 RESID 96 (D): HA 4.233 4.233 4.319 -0.086 RESID 96 (D): C 178.275 178.275 177.857 0.418 RESID 96 (D): CA 56.221 56.221 57.815 -1.594 RESID 96 (D): CB 41.038 41.038 40.882 0.156 RESID 96 (D): H 8.381 8.381 8.520 -0.139 RESID 97 (E): N 117.457 117.457 119.592 -2.135 RESID 97 (E): HA 3.865 3.865 3.897 -0.032 RESID 97 (E): C 178.790 178.790 178.884 -0.094 RESID 97 (E): CA 59.209 59.209 59.520 -0.312 RESID 97 (E): CB 29.046 29.046 29.659 -0.613 RESID 97 (E): H 7.727 7.727 7.774 -0.047 RESID 98 (Q): N 118.704 118.704 117.835 0.869 RESID 98 (Q): HA 3.974 3.974 4.094 -0.120 RESID 98 (Q): C 178.756 178.756 178.528 0.228 RESID 98 (Q): CA 58.240 58.240 58.213 0.027 RESID 98 (Q): CB 27.932 27.932 28.598 -0.666 RESID 98 (Q): H 7.733 7.733 7.484 0.249 RESID 99 (L): N 119.242 119.242 121.050 -1.808 RESID 99 (L): HA 3.914 3.914 3.972 -0.058 RESID 99 (L): CA 57.719 57.719 57.559 0.160 RESID 99 (L): CB 39.883 39.883 41.724 -1.841 RESID 99 (L): H 8.494 8.494 8.354 0.140 RESID 100 (Q): N 118.689 118.689 117.130 1.559 RESID 100 (Q): HA 3.964 3.964 4.065 -0.101 RESID 100 (Q): CA 58.634 58.634 58.209 0.425 RESID 100 (Q): CB 27.718 27.718 27.791 -0.073 RESID 100 (Q): H 8.202 8.202 8.443 -0.241 RESID 101 (K): N 120.369 120.369 119.032 1.337 RESID 101 (K): HA 3.934 3.934 4.148 -0.214 RESID 101 (K): CA 58.742 58.742 58.281 0.461 RESID 101 (K): CB 31.861 31.861 31.428 0.433 RESID 101 (K): H 7.783 7.783 8.038 -0.255 RESID 102 (L): N 117.862 117.862 118.439 -0.577 RESID 102 (L): HA 4.157 4.157 4.302 -0.145 RESID 102 (L): C 177.526 177.526 177.210 0.316 RESID 102 (L): CA 55.174 55.174 54.558 0.616 RESID 102 (L): CB 42.966 42.966 41.835 1.131 RESID 102 (L): H 7.512 7.512 7.310 0.202 RESID 103 (G): N 108.863 108.863 107.704 1.159 RESID 103 (G): C 174.353 174.353 174.594 -0.241 RESID 103 (G): CA 45.565 45.565 45.457 0.108 RESID 103 (G): H 7.851 7.851 7.560 0.291 RESID 104 (V): N 120.506 120.506 118.959 1.547 RESID 104 (V): HA 3.852 3.852 4.198 -0.346 RESID 104 (V): CA 61.751 61.751 61.541 0.210 RESID 104 (V): CB 32.824 32.824 32.727 0.097 RESID 104 (V): H 7.726 7.726 7.411 0.315 RESID 105 (Q): N 124.776 124.776 127.226 -2.450 RESID 105 (Q): HA 4.107 4.107 4.337 -0.230 RESID 105 (Q): CA 55.170 55.170 55.610 -0.440 RESID 105 (Q): CB 28.783 28.783 26.404 2.378 RESID 105 (Q): H 8.245 8.245 9.001 -0.756 RESID 106 (V): HA 3.461 3.461 3.668 -0.207 RESID 106 (V): C 179.182 179.182 176.427 2.755 RESID 106 (V): CA 64.553 64.553 65.605 -1.052 RESID 106 (V): CB 30.309 30.309 31.784 -1.475 RESID 106 (V): H 8.504 8.504 8.010 0.494 RESID 107 (R): HA 4.240 4.240 4.073 0.167 RESID 108 (E): HA 3.619 3.619 4.188 -0.569 RESID 108 (E): CA 59.746 59.746 57.816 1.930 RESID 108 (E): CB 29.234 29.234 29.540 -0.306 RESID 108 (E): H 8.690 8.690 7.643 1.047 RESID 110 (L): HA 4.042 4.042 4.111 -0.069 RESID 110 (L): CA 56.360 56.360 57.406 -1.046 RESID 110 (L): CB 42.120 42.120 41.827 0.293 RESID 111 (L): N 116.974 116.974 115.420 1.554 RESID 111 (L): HA 4.083 4.083 4.114 -0.031 RESID 111 (L): C 177.598 177.598 178.441 -0.843 RESID 111 (L): CA 55.628 55.628 56.477 -0.849 RESID 111 (L): CB 40.977 40.977 41.609 -0.632 RESID 111 (L): H 7.791 7.791 7.658 0.133 RESID 112 (R): N 119.231 119.231 118.585 0.646 RESID 112 (R): HA 4.152 4.152 4.071 0.081 RESID 112 (R): C 176.246 176.246 176.253 -0.007 RESID 112 (R): CA 56.180 56.180 58.501 -2.321 RESID 112 (R): CB 30.340 30.340 30.961 -0.621 RESID 112 (R): H 7.528 7.528 7.725 -0.197 RESID 113 (A): N 123.896 123.896 118.954 4.942 RESID 113 (A): HA 4.139 4.139 4.241 -0.102 RESID 113 (A): C 177.783 177.783 175.638 2.145 RESID 113 (A): CA 52.649 52.649 52.834 -0.185 RESID 113 (A): CB 18.618 18.618 18.624 -0.006 RESID 113 (A): H 7.954 7.954 8.115 -0.161 RESID 114 (Q): N 118.555 118.555 118.032 0.523 RESID 114 (Q): HA 4.159 4.159 3.965 0.194 RESID 114 (Q): C 175.815 175.815 174.434 1.381 RESID 114 (Q): CA 55.551 55.551 56.214 -0.663 RESID 114 (Q): CB 29.023 29.023 27.233 1.790 RESID 114 (Q): H 8.121 8.121 8.405 -0.284 RESID 115 (E): N 121.589 121.589 119.550 2.039 RESID 115 (E): HA 4.130 4.130 4.137 -0.007 RESID 115 (E): C 175.637 175.637 176.047 -0.410 RESID 115 (E): CA 55.779 55.779 56.166 -0.387 RESID 115 (E): CB 30.038 30.038 28.619 1.419 RESID 115 (E): H 8.164 8.164 8.069 0.095 RESID 116 (A): N 126.435 126.435 127.530 -1.095 RESID 116 (A): HA 4.459 4.459 4.132 0.327 RESID 116 (A): CA 50.094 50.094 51.569 -1.475 RESID 116 (A): CB 17.622 17.622 18.176 -0.554 RESID 116 (A): H 8.266 8.266 8.211 0.055 RESID 117 (P): HA 4.304 4.304 4.331 -0.027 RESID 117 (P): C 177.580 177.580 176.693 0.887 RESID 117 (P): CA 62.789 62.789 63.723 -0.934 RESID 117 (P): CB 31.812 31.812 31.496 0.316 RESID 118 (G): N 109.304 109.304 112.087 -2.783 RESID 118 (G): C 173.872 173.872 173.718 0.154 RESID 118 (G): CA 45.014 45.014 45.238 -0.224 RESID 118 (G): H 8.425 8.425 8.485 -0.060 RESID 119 (Q): N 120.070 120.070 121.168 -1.098 RESID 119 (Q): HA 4.214 4.214 4.630 -0.416 RESID 119 (Q): C 174.692 174.692 174.480 0.212 RESID 119 (Q): CA 55.442 55.442 55.564 -0.122 RESID 119 (Q): CB 29.308 29.308 28.964 0.344 RESID 119 (Q): H 8.081 8.081 7.959 0.122 N HA C CA CB H RESID 6 (D): -1.618 -0.147 ----- 0.743 -1.080 -0.166 RESID 7 (P): ----- -0.197 0.982 -0.666 -0.609 ----- RESID 8 (F): 1.761 -0.208 ----- -0.353 -3.938 0.372 RESID 9 (T): -6.410 -0.092 2.545 -1.197 -0.417 -0.528 RESID 10 (M): -0.007 0.146 0.044 -3.446 ----- -0.975 RESID 11 (L): ----- 0.208 ----- -0.030 3.278 ----- RESID 12 (P): ----- 0.100 ----- -0.466 -1.016 ----- RESID 13 (R): -3.106 -0.157 -1.196 -0.210 -0.413 0.002 RESID 14 (L): 1.222 0.508 -0.422 -1.842 0.196 0.104 RESID 15 (C): -1.804 0.037 -0.246 -1.947 2.175 0.336 RESID 16 (C): -1.100 -0.417 -1.596 -0.240 -0.169 0.065 RESID 17 (L): 1.176 -0.299 0.523 1.942 -0.691 0.532 RESID 18 (E): 2.008 -0.116 -0.396 -0.314 -0.145 -0.404 RESID 19 (K): -2.187 -0.833 0.150 2.683 -0.624 -0.585 RESID 20 (G): -1.955 ----- ----- 0.225 ----- -1.692 RESID 21 (P): ----- -0.165 0.170 -0.399 -0.432 ----- RESID 22 (N): -1.276 0.134 -0.173 -1.130 -0.195 0.142 RESID 23 (G): -1.754 ----- 1.057 -2.050 ----- -0.441 RESID 24 (Y): -2.554 -0.672 1.416 3.695 -1.057 1.076 RESID 25 (G): -2.719 ----- 0.195 0.116 ----- 0.339 RESID 26 (F): -7.015 -0.137 -1.439 0.254 0.088 -0.843 RESID 27 (H): -2.918 0.043 1.125 -0.700 -0.179 -1.274 RESID 28 (L): 0.477 0.358 1.417 -0.047 -0.080 0.792 RESID 29 (H): -2.125 -0.385 -0.191 2.272 -0.627 0.039 RESID 30 (G): 0.646 ----- -0.826 -0.389 ----- -0.167 RESID 31 (E): -3.597 -0.030 -0.871 -1.581 1.665 0.439 RESID 32 (K): -1.021 0.002 0.657 -0.313 0.280 -0.322 RESID 33 (G): -1.340 ----- -0.798 0.360 ----- 0.375 RESID 34 (K): -2.656 0.014 -0.335 -1.012 1.394 -0.383 RESID 35 (L): 6.714 -0.189 1.494 0.475 1.342 0.223 RESID 36 (G): 5.647 ----- 0.303 0.505 ----- 1.324 RESID 37 (Q): -2.758 -0.124 -0.686 -0.101 0.966 0.489 RESID 38 (Y): -1.234 0.037 0.644 -0.560 0.144 -0.401 RESID 39 (I): -0.932 -0.073 -0.740 -2.149 -1.289 0.258 RESID 40 (R): 2.840 -0.373 -0.749 0.557 -1.541 0.025 RESID 41 (L): -3.983 -0.363 -0.937 0.289 -0.647 -0.888 RESID 42 (V): 2.528 -0.262 -0.229 0.594 -0.503 0.256 RESID 43 (E): -0.522 -0.357 ----- 0.835 -1.259 0.011 RESID 44 (P): ----- -0.174 0.622 0.185 0.061 ----- RESID 45 (G): -1.622 ----- -0.522 0.642 ----- -0.344 RESID 46 (S): -2.034 -0.328 ----- 1.442 -0.479 -0.324 RESID 47 (P): ----- -0.080 1.837 0.806 0.540 ----- RESID 48 (A): -4.889 -0.236 -2.624 -0.111 1.979 -0.003 RESID 49 (E): 2.151 -0.129 2.208 0.161 0.079 -0.088 RESID 50 (K): 3.709 -0.237 0.264 0.913 -0.579 0.624 RESID 51 (A): -1.226 0.011 0.617 -0.202 0.431 0.480 RESID 52 (G): -1.527 ----- 0.667 0.400 ----- 0.146 RESID 53 (L): -1.373 -0.608 -1.195 0.489 1.204 -0.602 RESID 54 (L): -0.917 -0.146 1.108 -1.091 -1.047 0.220 RESID 55 (A): -4.843 -0.624 1.893 -0.326 -0.760 -0.109 RESID 56 (G): 0.443 ----- 0.359 -0.568 ----- 1.195 RESID 57 (D): -2.610 -0.044 -0.390 -1.074 -0.086 -0.122 RESID 58 (R): -0.958 -0.879 0.153 -0.792 0.303 -0.364 RESID 59 (L): -2.073 -0.208 -0.983 -0.148 0.287 -0.908 RESID 60 (V): -0.808 -0.190 ----- 0.381 0.139 -0.372 RESID 61 (E): -6.700 -0.095 1.443 -0.637 0.282 -0.607 RESID 62 (V): -5.554 -0.534 -0.429 -0.194 0.053 -0.400 RESID 63 (N): 1.125 -0.143 0.011 -0.673 -0.873 0.419 RESID 64 (G): 1.169 ----- -0.177 0.246 ----- 0.553 RESID 65 (E): -1.809 0.020 -0.282 0.398 -0.784 0.031 RESID 66 (N): -3.190 -0.127 0.847 2.047 1.140 -0.123 RESID 67 (V): -1.958 -0.204 0.515 -1.819 0.148 -0.075 RESID 68 (E): 0.940 -0.178 0.668 0.401 1.638 -0.147 RESID 69 (K): 0.108 -0.704 0.755 0.101 -0.905 0.681 RESID 70 (E): -2.181 -0.108 0.829 0.510 0.469 -0.479 RESID 71 (T): -2.123 -0.326 -0.659 -0.611 0.688 0.498 RESID 72 (H): -1.346 -0.493 -1.444 -0.796 -1.623 0.414 RESID 73 (Q): -2.200 -0.320 0.728 -0.405 -0.476 -0.113 RESID 74 (Q): 1.372 -0.235 0.506 0.216 0.162 -0.003 RESID 75 (V): 4.514 -0.432 0.208 1.441 -0.331 0.230 RESID 76 (V): -1.971 -0.126 0.831 -0.023 -0.098 0.176 RESID 77 (S): 0.139 -0.140 0.176 0.298 -0.717 -0.535 RESID 78 (R): 0.942 -0.169 0.392 -0.015 0.085 0.114 RESID 79 (I): -0.600 -0.418 -0.146 -0.441 -0.570 -0.382 RESID 80 (R): 0.995 -0.190 0.102 1.399 0.550 -0.032 RESID 81 (A): -0.782 -0.260 0.055 0.368 -0.485 0.031 RESID 82 (A): 0.605 0.139 -0.089 -0.988 -1.873 0.010 RESID 83 (L): -0.843 -0.133 -0.789 -1.364 -0.948 -0.615 RESID 84 (N): 2.747 -0.148 -0.556 1.359 0.847 0.163 RESID 85 (A): 2.987 -0.028 0.904 0.432 -0.782 0.359 RESID 86 (V): -3.301 0.244 -2.214 -0.051 -1.195 -0.315 RESID 87 (R): -1.279 0.342 -0.018 -1.204 1.084 -0.280 RESID 88 (L): -1.034 0.030 -1.055 -1.113 -0.431 -0.018 RESID 89 (L): -1.387 0.442 1.022 -0.062 -0.710 -0.198 RESID 90 (V): -3.379 0.091 0.745 -0.927 1.634 1.126 RESID 91 (V): -7.147 0.175 -0.143 -0.294 -0.049 -0.208 RESID 92 (D): -0.143 0.318 ----- 0.682 -1.871 -0.849 RESID 93 (P): ----- 0.182 ----- 0.513 0.282 ----- RESID 94 (E): 1.598 0.007 0.545 -0.567 -0.142 0.322 RESID 95 (T): 4.478 -0.257 -0.214 -1.216 -1.030 -0.591 RESID 96 (D): -1.249 -0.086 0.418 -1.594 0.156 -0.139 RESID 97 (E): -2.135 -0.032 -0.094 -0.312 -0.613 -0.047 RESID 98 (Q): 0.869 -0.120 0.228 0.027 -0.666 0.249 RESID 99 (L): -1.808 -0.058 ----- 0.160 -1.841 0.140 RESID 100 (Q): 1.559 -0.101 ----- 0.425 -0.073 -0.241 RESID 101 (K): 1.337 -0.214 ----- 0.461 0.433 -0.255 RESID 102 (L): -0.577 -0.145 0.316 0.616 1.131 0.202 RESID 103 (G): 1.159 ----- -0.241 0.108 ----- 0.291 RESID 104 (V): 1.547 -0.346 ----- 0.210 0.097 0.315 RESID 105 (Q): -2.450 -0.230 ----- -0.440 2.378 -0.756 RESID 106 (V): ----- -0.207 2.755 -1.052 -1.475 0.494 RESID 107 (R): ----- 0.167 ----- ----- ----- ----- RESID 108 (E): ----- -0.569 ----- 1.930 -0.306 1.047 RESID 110 (L): ----- -0.069 ----- -1.046 0.293 ----- RESID 111 (L): 1.554 -0.031 -0.843 -0.849 -0.632 0.133 RESID 112 (R): 0.646 0.081 -0.007 -2.321 -0.621 -0.197 RESID 113 (A): 4.942 -0.102 2.145 -0.185 -0.006 -0.161 RESID 114 (Q): 0.523 0.194 1.381 -0.663 1.790 -0.284 RESID 115 (E): 2.039 -0.007 -0.410 -0.387 1.419 0.095 RESID 116 (A): -1.095 0.327 ----- -1.475 -0.554 0.055 RESID 117 (P): ----- -0.027 0.887 -0.934 0.316 ----- RESID 118 (G): -2.783 ----- 0.154 -0.224 ----- -0.060 RESID 119 (Q): -1.098 -0.416 0.212 -0.122 0.344 0.122 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 102 Average Difference: 0.732 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 126 Average Difference: 0.086 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 95 Average Difference: -0.156 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 113 Average Difference: 0.144 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 100 Average Difference: 0.087 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 104 Average Difference: 0.020 +/- 0.499 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 122.955 -3.264 RESID 5 (I): HA 4.058 4.058 4.375 -0.317 RESID 5 (I): C 175.649 175.649 174.737 0.912 RESID 5 (I): CA 60.596 60.596 61.438 -0.842 RESID 5 (I): CB 38.674 38.674 40.017 -1.343 RESID 5 (I): H 8.370 8.370 8.170 0.200 RESID 6 (D): N 126.564 126.564 128.525 -1.961 RESID 6 (D): HA 4.690 4.690 5.012 -0.322 RESID 6 (D): CA 52.261 52.261 51.748 0.513 RESID 6 (D): CB 40.555 40.555 43.010 -2.454 RESID 6 (D): H 8.373 8.373 8.547 -0.174 RESID 7 (P): HA 4.160 4.160 4.385 -0.225 RESID 7 (P): C 176.417 176.417 175.518 0.899 RESID 7 (P): CA 63.051 63.051 64.000 -0.949 RESID 7 (P): CB 31.680 31.680 32.531 -0.851 RESID 8 (F): N 117.858 117.858 115.427 2.431 RESID 8 (F): HA 4.544 4.544 4.768 -0.224 RESID 8 (F): CA 57.253 57.253 57.464 -0.211 RESID 8 (F): CB 38.444 38.444 42.272 -3.828 RESID 8 (F): H 7.974 7.974 7.683 0.291 RESID 9 (T): N 112.459 112.459 116.155 -3.696 RESID 9 (T): HA 4.338 4.338 4.524 -0.186 RESID 9 (T): C 175.888 175.888 173.142 2.746 RESID 9 (T): CA 60.827 60.827 62.281 -1.454 RESID 9 (T): CB 69.387 69.387 70.134 -0.747 RESID 9 (T): H 7.927 7.927 8.397 -0.470 RESID 10 (M): N 121.338 121.338 120.134 1.204 RESID 10 (M): HA 4.310 4.310 4.128 0.182 RESID 10 (M): C 174.386 174.386 174.463 -0.077 RESID 10 (M): CA 52.415 52.415 55.855 -3.441 RESID 10 (M): H 7.648 7.648 8.589 -0.941 RESID 11 (L): HA 4.690 4.690 4.531 0.159 RESID 11 (L): CA 52.606 52.606 52.613 -0.007 RESID 11 (L): CB 44.079 44.079 40.286 3.793 RESID 12 (P): HA 4.617 4.617 4.576 0.041 RESID 12 (P): CA 62.265 62.265 62.940 -0.674 RESID 12 (P): CB 31.826 31.826 32.709 -0.883 RESID 13 (R): N 118.005 118.005 116.414 1.591 RESID 13 (R): HA 4.384 4.384 4.605 -0.221 RESID 13 (R): C 173.498 173.498 174.884 -1.386 RESID 13 (R): CA 54.675 54.675 54.209 0.466 RESID 13 (R): CB 32.565 32.565 32.411 0.154 RESID 13 (R): H 8.484 8.484 8.036 0.448 RESID 14 (L): N 124.897 124.897 124.154 0.743 RESID 14 (L): HA 4.868 4.868 4.316 0.552 RESID 14 (L): C 176.144 176.144 176.758 -0.614 RESID 14 (L): CA 53.047 53.047 54.729 -1.682 RESID 14 (L): CB 42.957 42.957 42.338 0.619 RESID 14 (L): H 8.520 8.520 8.754 -0.234 RESID 15 (C): N 127.167 127.167 124.937 2.230 RESID 15 (C): HA 4.591 4.591 4.599 -0.008 RESID 15 (C): C 173.408 173.408 174.435 -1.027 RESID 15 (C): CA 57.454 57.454 57.178 0.276 RESID 15 (C): CB 29.325 29.325 26.289 3.036 RESID 15 (C): H 9.247 9.247 9.170 0.077 RESID 16 (C): N 125.133 125.133 125.905 -0.772 RESID 16 (C): HA 4.736 4.736 5.282 -0.546 RESID 16 (C): C 172.784 172.784 174.240 -1.456 RESID 16 (C): CA 58.040 58.040 56.678 1.361 RESID 16 (C): CB 27.242 27.242 27.254 -0.012 RESID 16 (C): H 9.049 9.049 8.779 0.270 RESID 17 (L): N 124.624 124.624 122.999 1.625 RESID 17 (L): HA 4.652 4.652 5.037 -0.385 RESID 17 (L): C 175.672 175.672 175.548 0.124 RESID 17 (L): CA 55.224 55.224 53.295 1.929 RESID 17 (L): CB 44.042 44.042 45.289 -1.248 RESID 17 (L): H 8.750 8.750 8.504 0.246 RESID 18 (E): N 121.610 121.610 119.533 2.077 RESID 18 (E): HA 4.760 4.760 4.676 0.085 RESID 18 (E): C 175.548 175.548 175.738 -0.190 RESID 18 (E): CA 54.861 54.861 54.756 0.105 RESID 18 (E): CB 31.312 31.312 32.054 -0.742 RESID 18 (E): H 8.304 8.304 8.644 -0.340 RESID 19 (K): N 123.922 123.922 125.910 -1.988 RESID 19 (K): HA 3.110 3.110 3.165 -0.055 RESID 19 (K): C 176.635 176.635 176.456 0.179 RESID 19 (K): CA 58.488 58.488 55.771 2.717 RESID 19 (K): CB 32.325 32.325 31.676 0.649 RESID 19 (K): H 8.131 8.131 8.449 -0.318 RESID 20 (G): N 112.282 112.282 114.503 -2.221 RESID 20 (G): CA 44.045 44.045 43.863 0.182 RESID 20 (G): H 6.955 6.955 7.804 -0.849 RESID 21 (P): HA 4.177 4.177 4.264 -0.087 RESID 21 (P): C 177.081 177.081 176.723 0.358 RESID 21 (P): CA 64.322 64.322 64.599 -0.277 RESID 21 (P): CB 31.581 31.581 31.700 -0.119 RESID 22 (N): N 114.637 114.637 114.208 0.429 RESID 22 (N): HA 4.919 4.919 4.723 0.196 RESID 22 (N): C 175.102 175.102 175.064 0.038 RESID 22 (N): CA 51.618 51.618 52.184 -0.567 RESID 22 (N): CB 38.930 38.930 37.303 1.627 RESID 22 (N): H 8.462 8.462 8.114 0.348 RESID 23 (G): N 107.193 107.193 109.346 -2.153 RESID 23 (G): C 174.932 174.932 174.512 0.420 RESID 23 (G): CA 44.426 44.426 45.779 -1.353 RESID 23 (G): H 7.499 7.499 7.771 -0.272 RESID 24 (Y): N 119.910 119.910 115.176 4.734 RESID 24 (Y): HA 4.309 4.309 4.179 0.130 RESID 24 (Y): C 177.188 177.188 176.338 0.850 RESID 24 (Y): CA 60.745 60.745 60.242 0.502 RESID 24 (Y): CB 40.447 40.447 36.890 3.557 RESID 24 (Y): H 8.894 8.894 8.503 0.391 RESID 25 (G): N 104.016 104.016 104.579 -0.563 RESID 25 (G): C 173.020 173.020 173.206 -0.186 RESID 25 (G): CA 45.521 45.521 45.027 0.494 RESID 25 (G): H 8.394 8.394 8.064 0.330 RESID 26 (F): N 110.891 110.891 118.508 -7.617 RESID 26 (F): HA 5.639 5.639 5.816 -0.177 RESID 26 (F): C 172.250 172.250 173.967 -1.717 RESID 26 (F): CA 54.106 54.106 54.887 -0.781 RESID 26 (F): CB 41.690 41.690 41.696 -0.006 RESID 26 (F): H 6.711 6.711 7.342 -0.631 RESID 27 (H): N 118.261 118.261 120.059 -1.798 RESID 27 (H): HA 4.784 4.784 4.752 0.032 RESID 27 (H): C 174.659 174.659 173.427 1.232 RESID 27 (H): CA 54.557 54.557 54.843 -0.286 RESID 27 (H): CB 32.844 32.844 33.649 -0.805 RESID 27 (H): H 7.964 7.964 9.328 -1.364 RESID 28 (L): N 125.694 125.694 125.398 0.296 RESID 28 (L): HA 5.485 5.485 5.059 0.425 RESID 28 (L): C 176.849 176.849 175.846 1.003 RESID 28 (L): CA 53.663 53.663 53.578 0.085 RESID 28 (L): CB 45.031 45.031 45.027 0.004 RESID 28 (L): H 9.554 9.554 8.670 0.884 RESID 29 (H): N 119.263 119.263 120.492 -1.229 RESID 29 (H): HA 4.761 4.761 5.123 -0.362 RESID 29 (H): C 173.447 173.447 174.109 -0.662 RESID 29 (H): CA 55.791 55.791 53.775 2.016 RESID 29 (H): CB 32.836 32.836 33.256 -0.420 RESID 29 (H): H 9.625 9.625 9.580 0.045 RESID 30 (G): N 110.254 110.254 111.571 -1.317 RESID 30 (G): C 172.917 172.917 173.871 -0.954 RESID 30 (G): CA 43.983 43.983 44.241 -0.258 RESID 30 (G): H 8.403 8.403 8.770 -0.367 RESID 31 (E): N 119.753 119.753 123.487 -3.734 RESID 31 (E): HA 4.283 4.283 4.101 0.182 RESID 31 (E): C 175.939 175.939 176.887 -0.948 RESID 31 (E): CA 54.431 54.431 56.606 -2.175 RESID 31 (E): CB 32.343 32.343 30.639 1.704 RESID 31 (E): H 9.060 9.060 8.480 0.580 RESID 32 (K): N 124.046 124.046 122.894 1.152 RESID 32 (K): HA 3.914 3.914 3.987 -0.073 RESID 32 (K): C 177.776 177.776 177.703 0.073 RESID 32 (K): CA 57.714 57.714 58.149 -0.435 RESID 32 (K): CB 31.831 31.831 32.014 -0.183 RESID 32 (K): H 8.424 8.424 8.613 -0.189 RESID 33 (G): N 113.177 113.177 113.797 -0.620 RESID 33 (G): C 173.408 173.408 174.499 -1.091 RESID 33 (G): CA 45.033 45.033 44.791 0.242 RESID 33 (G): H 8.856 8.856 8.677 0.179 RESID 34 (K): N 118.719 118.719 121.342 -2.623 RESID 34 (K): HA 4.640 4.640 4.299 0.341 RESID 34 (K): C 176.528 176.528 177.116 -0.588 RESID 34 (K): CA 54.557 54.557 56.081 -1.524 RESID 34 (K): CB 34.863 34.863 32.881 1.982 RESID 34 (K): H 7.790 7.790 7.773 0.017 RESID 35 (L): N 124.084 124.084 115.524 8.560 RESID 35 (L): HA 4.485 4.485 4.695 -0.210 RESID 35 (L): C 177.646 177.646 176.502 1.144 RESID 35 (L): CA 54.662 54.662 53.831 0.831 RESID 35 (L): CB 42.676 42.676 42.106 0.570 RESID 35 (L): H 8.759 8.759 8.550 0.209 RESID 36 (G): N 110.962 110.962 106.404 4.558 RESID 36 (G): C 173.070 173.070 172.660 0.410 RESID 36 (G): CA 44.526 44.526 43.644 0.882 RESID 36 (G): H 8.533 8.533 7.348 1.185 RESID 37 (Q): N 117.136 117.136 118.538 -1.402 RESID 37 (Q): HA 4.489 4.489 4.649 -0.160 RESID 37 (Q): C 173.925 173.925 174.945 -1.020 RESID 37 (Q): CA 53.806 53.806 54.609 -0.803 RESID 37 (Q): CB 31.843 31.843 31.404 0.439 RESID 37 (Q): H 8.885 8.885 8.336 0.549 RESID 38 (Y): N 119.053 119.053 118.734 0.319 RESID 38 (Y): HA 5.195 5.195 5.092 0.103 RESID 38 (Y): C 176.110 176.110 175.564 0.546 RESID 38 (Y): CA 55.230 55.230 56.236 -1.006 RESID 38 (Y): CB 41.982 41.982 42.351 -0.369 RESID 38 (Y): H 8.719 8.719 9.141 -0.422 RESID 39 (I): N 120.624 120.624 121.947 -1.323 RESID 39 (I): HA 4.250 4.250 4.289 -0.039 RESID 39 (I): C 175.797 175.797 176.741 -0.944 RESID 39 (I): CA 60.231 60.231 61.862 -1.631 RESID 39 (I): CB 35.394 35.394 36.027 -0.633 RESID 39 (I): H 9.208 9.208 8.700 0.508 RESID 40 (R): N 130.372 130.372 128.996 1.376 RESID 40 (R): HA 4.087 4.087 3.963 0.124 RESID 40 (R): C 174.846 174.846 175.854 -1.008 RESID 40 (R): CA 56.610 56.610 57.926 -1.317 RESID 40 (R): CB 31.315 31.315 31.769 -0.454 RESID 40 (R): H 9.240 9.240 8.864 0.376 RESID 41 (L): N 116.642 116.642 118.454 -1.812 RESID 41 (L): HA 4.358 4.358 4.650 -0.292 RESID 41 (L): C 173.658 173.658 174.376 -0.718 RESID 41 (L): CA 54.685 54.685 54.911 -0.226 RESID 41 (L): CB 45.215 45.215 45.953 -0.738 RESID 41 (L): H 7.130 7.130 8.076 -0.946 RESID 42 (V): N 125.934 125.934 124.265 1.669 RESID 42 (V): HA 4.355 4.355 5.048 -0.693 RESID 42 (V): C 175.548 175.548 175.276 0.272 RESID 42 (V): CA 61.253 61.253 60.030 1.223 RESID 42 (V): CB 33.223 33.223 34.056 -0.833 RESID 42 (V): H 8.731 8.731 8.517 0.214 RESID 43 (E): N 128.285 128.285 129.419 -1.134 RESID 43 (E): HA 4.321 4.321 4.782 -0.461 RESID 43 (E): CA 54.660 54.660 53.812 0.848 RESID 43 (E): CB 28.729 28.729 29.452 -0.723 RESID 43 (E): H 9.102 9.102 9.079 0.023 RESID 44 (P): HA 4.440 4.440 4.464 -0.024 RESID 44 (P): C 178.222 178.222 177.568 0.654 RESID 44 (P): CA 63.298 63.298 63.617 -0.319 RESID 44 (P): CB 31.388 31.388 31.272 0.116 RESID 45 (G): N 113.166 113.166 114.475 -1.309 RESID 45 (G): C 173.515 173.515 174.220 -0.705 RESID 45 (G): CA 45.525 45.525 44.939 0.586 RESID 45 (G): H 9.416 9.416 9.799 -0.383 RESID 46 (S): N 114.219 114.219 117.023 -2.804 RESID 46 (S): HA 4.670 4.670 5.000 -0.330 RESID 46 (S): CA 57.103 57.103 56.232 0.871 RESID 46 (S): CB 64.458 64.458 65.037 -0.579 RESID 46 (S): H 7.422 7.422 7.735 -0.313 RESID 47 (P): HA 4.287 4.287 4.402 -0.115 RESID 47 (P): C 179.487 179.487 177.293 2.194 RESID 47 (P): CA 65.337 65.337 64.635 0.702 RESID 47 (P): CB 32.339 32.339 31.641 0.698 RESID 48 (A): N 116.941 116.941 122.521 -5.580 RESID 48 (A): HA 3.808 3.808 3.967 -0.159 RESID 48 (A): C 177.063 177.063 179.244 -2.181 RESID 48 (A): CA 55.110 55.110 55.191 -0.081 RESID 48 (A): CB 20.174 20.174 18.371 1.803 RESID 48 (A): H 7.855 7.855 7.877 -0.022 RESID 49 (E): N 120.064 120.064 117.407 2.657 RESID 49 (E): HA 3.854 3.854 3.997 -0.143 RESID 49 (E): C 181.038 181.038 178.801 2.237 RESID 49 (E): CA 59.181 59.181 58.781 0.400 RESID 49 (E): CB 29.670 29.670 29.570 0.100 RESID 49 (E): H 7.732 7.732 7.854 -0.122 RESID 50 (K): N 120.570 120.570 117.807 2.763 RESID 50 (K): HA 3.924 3.924 4.127 -0.203 RESID 50 (K): C 177.580 177.580 177.984 -0.404 RESID 50 (K): CA 58.780 58.780 58.272 0.508 RESID 50 (K): CB 31.804 31.804 32.260 -0.456 RESID 50 (K): H 8.156 8.156 7.441 0.715 RESID 51 (A): N 117.482 117.482 118.101 -0.619 RESID 51 (A): HA 4.308 4.308 4.238 0.070 RESID 51 (A): C 177.509 177.509 176.589 0.920 RESID 51 (A): CA 52.118 52.118 52.382 -0.264 RESID 51 (A): CB 20.195 20.195 19.826 0.369 RESID 51 (A): H 7.730 7.730 7.539 0.191 RESID 52 (G): N 103.549 103.549 104.882 -1.333 RESID 52 (G): C 174.888 174.888 172.965 1.923 RESID 52 (G): CA 45.023 45.023 44.840 0.183 RESID 52 (G): H 7.513 7.513 7.482 0.031 RESID 53 (L): N 120.806 120.806 121.843 -1.037 RESID 53 (L): HA 3.856 3.856 5.200 -1.344 RESID 53 (L): C 174.692 174.692 175.650 -0.958 RESID 53 (L): CA 55.190 55.190 53.738 1.452 RESID 53 (L): CB 42.994 42.994 43.478 -0.485 RESID 53 (L): H 7.420 7.420 7.435 -0.015 RESID 54 (L): N 122.726 122.726 120.658 2.068 RESID 54 (L): HA 4.505 4.505 4.968 -0.463 RESID 54 (L): C 176.350 176.350 175.899 0.451 RESID 54 (L): CA 52.981 52.981 51.914 1.067 RESID 54 (L): CB 45.564 45.564 44.315 1.249 RESID 54 (L): H 8.546 8.546 9.323 -0.777 RESID 55 (A): N 122.735 122.735 122.292 0.443 RESID 55 (A): HA 3.731 3.731 4.447 -0.716 RESID 55 (A): C 179.077 179.077 177.282 1.795 RESID 55 (A): CA 53.000 53.000 52.546 0.454 RESID 55 (A): CB 17.068 17.068 17.460 -0.392 RESID 55 (A): H 8.551 8.551 8.472 0.079 RESID 56 (G): N 112.553 112.553 110.259 2.294 RESID 56 (G): C 174.638 174.638 174.085 0.553 RESID 56 (G): CA 44.481 44.481 45.338 -0.857 RESID 56 (G): H 9.450 9.450 8.327 1.123 RESID 57 (D): N 121.912 121.912 124.204 -2.292 RESID 57 (D): HA 4.547 4.547 4.555 -0.008 RESID 57 (D): C 174.539 174.539 174.889 -0.350 RESID 57 (D): CA 55.157 55.157 55.632 -0.475 RESID 57 (D): CB 41.484 41.484 41.479 0.005 RESID 57 (D): H 7.948 7.948 7.908 0.040 RESID 58 (R): N 122.512 122.512 123.148 -0.636 RESID 58 (R): HA 3.981 3.981 4.669 -0.688 RESID 58 (R): C 175.512 175.512 175.025 0.487 RESID 58 (R): CA 55.169 55.169 55.973 -0.804 RESID 58 (R): CB 32.435 32.435 31.747 0.688 RESID 58 (R): H 8.570 8.570 8.521 0.049 RESID 59 (L): N 126.506 126.506 128.600 -2.094 RESID 59 (L): HA 4.059 4.059 4.453 -0.394 RESID 59 (L): C 174.420 174.420 175.184 -0.764 RESID 59 (L): CA 55.179 55.179 55.393 -0.214 RESID 59 (L): CB 42.475 42.475 42.502 -0.027 RESID 59 (L): H 7.917 7.917 8.485 -0.568 RESID 60 (V): N 124.914 124.914 126.566 -1.652 RESID 60 (V): HA 3.910 3.910 4.077 -0.167 RESID 60 (V): CA 63.788 63.788 64.198 -0.410 RESID 60 (V): CB 32.805 32.805 33.164 -0.359 RESID 60 (V): H 8.781 8.781 9.197 -0.416 RESID 61 (E): N 112.868 112.868 118.095 -5.227 RESID 61 (E): HA 5.212 5.212 5.041 0.171 RESID 61 (E): C 175.717 175.717 174.266 1.451 RESID 61 (E): CA 54.186 54.186 55.329 -1.143 RESID 61 (E): CB 34.458 34.458 33.962 0.495 RESID 61 (E): H 7.332 7.332 7.846 -0.514 RESID 62 (V): N 118.357 118.357 123.761 -5.404 RESID 62 (V): HA 4.322 4.322 4.672 -0.350 RESID 62 (V): C 175.495 175.495 175.890 -0.395 RESID 62 (V): CA 60.750 60.750 60.595 0.155 RESID 62 (V): CB 33.376 33.376 33.369 0.007 RESID 62 (V): H 8.342 8.342 8.711 -0.369 RESID 63 (N): N 129.063 129.063 126.707 2.356 RESID 63 (N): HA 4.179 4.179 4.299 -0.120 RESID 63 (N): C 175.051 175.051 175.277 -0.226 RESID 63 (N): CA 53.644 53.644 55.979 -2.335 RESID 63 (N): CB 36.328 36.328 38.531 -2.203 RESID 63 (N): H 9.830 9.830 9.608 0.222 RESID 64 (G): N 103.346 103.346 103.510 -0.164 RESID 64 (G): C 173.276 173.276 173.091 0.185 RESID 64 (G): CA 45.043 45.043 44.756 0.287 RESID 64 (G): H 9.222 9.222 7.541 1.681 RESID 65 (E): N 119.230 119.230 120.670 -1.440 RESID 65 (E): HA 4.489 4.489 4.561 -0.072 RESID 65 (E): C 174.745 174.745 175.157 -0.412 RESID 65 (E): CA 53.691 53.691 53.864 -0.173 RESID 65 (E): CB 30.802 30.802 32.412 -1.610 RESID 65 (E): H 7.553 7.553 7.662 -0.109 RESID 66 (N): N 123.478 123.478 124.986 -1.508 RESID 66 (N): HA 4.688 4.688 4.591 0.097 RESID 66 (N): C 176.144 176.144 175.065 1.079 RESID 66 (N): CA 55.224 55.224 54.798 0.426 RESID 66 (N): CB 39.589 39.589 38.708 0.881 RESID 66 (N): H 8.865 8.865 8.865 0.000 RESID 67 (V): N 117.695 117.695 118.220 -0.525 RESID 67 (V): HA 4.503 4.503 4.528 -0.025 RESID 67 (V): C 177.475 177.475 176.945 0.530 RESID 67 (V): CA 59.756 59.756 60.947 -1.191 RESID 67 (V): CB 31.321 31.321 31.802 -0.481 RESID 67 (V): H 8.210 8.210 8.868 -0.658 RESID 68 (E): N 122.899 122.899 123.345 -0.446 RESID 68 (E): HA 3.921 3.921 4.147 -0.226 RESID 68 (E): C 177.348 177.348 177.127 0.221 RESID 68 (E): CA 59.762 59.762 59.818 -0.056 RESID 68 (E): CB 31.210 31.210 29.827 1.383 RESID 68 (E): H 8.427 8.427 8.079 0.348 RESID 69 (K): N 113.848 113.848 115.890 -2.042 RESID 69 (K): HA 4.414 4.414 4.790 -0.376 RESID 69 (K): C 176.510 176.510 175.693 0.817 RESID 69 (K): CA 54.675 54.675 55.454 -0.779 RESID 69 (K): CB 31.762 31.762 32.569 -0.807 RESID 69 (K): H 8.576 8.576 8.062 0.514 RESID 70 (E): N 119.980 119.980 120.272 -0.292 RESID 70 (E): HA 4.361 4.361 4.565 -0.204 RESID 70 (E): C 176.831 176.831 175.348 1.483 RESID 70 (E): CA 56.329 56.329 55.151 1.177 RESID 70 (E): CB 31.293 31.293 31.290 0.003 RESID 70 (E): H 6.994 6.994 7.532 -0.538 RESID 71 (T): N 110.696 110.696 109.084 1.612 RESID 71 (T): HA 4.270 4.270 4.615 -0.345 RESID 71 (T): C 174.812 174.812 175.195 -0.383 RESID 71 (T): CA 60.267 60.267 59.159 1.108 RESID 71 (T): CB 71.497 71.497 71.197 0.300 RESID 71 (T): H 8.675 8.675 8.060 0.615 RESID 72 (H): N 118.876 118.876 120.958 -2.082 RESID 72 (H): HA 3.584 3.584 4.264 -0.680 RESID 72 (H): C 175.802 175.802 177.659 -1.857 RESID 72 (H): CA 60.717 60.717 60.537 0.180 RESID 72 (H): CB 28.284 28.284 29.837 -1.553 RESID 72 (H): H 9.171 9.171 8.834 0.337 RESID 73 (Q): N 115.563 115.563 117.873 -2.310 RESID 73 (Q): HA 3.769 3.769 4.063 -0.294 RESID 73 (Q): C 179.060 179.060 178.628 0.432 RESID 73 (Q): CA 58.743 58.743 59.176 -0.433 RESID 73 (Q): CB 27.793 27.793 28.296 -0.503 RESID 73 (Q): H 8.666 8.666 8.743 -0.077 RESID 74 (Q): N 119.687 119.687 119.313 0.374 RESID 74 (Q): HA 3.837 3.837 4.049 -0.212 RESID 74 (Q): C 179.309 179.309 178.667 0.642 RESID 74 (Q): CA 58.723 58.723 58.833 -0.110 RESID 74 (Q): CB 28.754 28.754 28.542 0.212 RESID 74 (Q): H 7.614 7.614 7.960 -0.346 RESID 75 (V): N 120.633 120.633 117.049 3.584 RESID 75 (V): HA 3.324 3.324 3.670 -0.346 RESID 75 (V): C 178.031 178.031 177.750 0.281 RESID 75 (V): CA 67.423 67.423 65.924 1.499 RESID 75 (V): CB 31.069 31.069 31.340 -0.271 RESID 75 (V): H 8.289 8.289 8.105 0.184 RESID 76 (V): N 118.966 118.966 121.486 -2.520 RESID 76 (V): HA 3.328 3.328 3.503 -0.175 RESID 76 (V): C 178.739 178.739 178.151 0.588 RESID 76 (V): CA 66.859 66.859 66.859 0.000 RESID 76 (V): CB 30.847 30.847 30.850 -0.003 RESID 76 (V): H 8.364 8.364 8.006 0.358 RESID 77 (S): N 115.158 115.158 115.191 -0.033 RESID 77 (S): HA 3.994 3.994 4.149 -0.155 RESID 77 (S): C 176.849 176.849 176.527 0.322 RESID 77 (S): CA 62.162 62.162 61.816 0.346 RESID 77 (S): CB 62.232 62.232 63.069 -0.837 RESID 77 (S): H 7.871 7.871 8.293 -0.422 RESID 78 (R): N 121.310 121.310 120.309 1.001 RESID 78 (R): HA 3.922 3.922 4.089 -0.167 RESID 78 (R): C 179.309 179.309 178.897 0.412 RESID 78 (R): CA 58.749 58.749 58.959 -0.210 RESID 78 (R): CB 30.279 30.279 30.174 0.104 RESID 78 (R): H 7.469 7.469 7.359 0.110 RESID 79 (I): N 119.383 119.383 119.668 -0.285 RESID 79 (I): HA 3.403 3.403 3.821 -0.418 RESID 79 (I): C 178.364 178.364 177.900 0.464 RESID 79 (I): CA 64.290 64.290 64.495 -0.205 RESID 79 (I): CB 37.224 37.224 37.645 -0.421 RESID 79 (I): H 7.759 7.759 8.198 -0.439 RESID 80 (R): N 119.497 119.497 118.640 0.857 RESID 80 (R): HA 3.978 3.978 4.185 -0.207 RESID 80 (R): C 177.544 177.544 177.173 0.371 RESID 80 (R): CA 58.730 58.730 57.676 1.054 RESID 80 (R): CB 29.828 29.828 30.000 -0.172 RESID 80 (R): H 8.407 8.407 7.993 0.414 RESID 81 (A): N 118.814 118.814 119.629 -0.815 RESID 81 (A): HA 4.061 4.061 4.304 -0.243 RESID 81 (A): C 177.473 177.473 176.893 0.580 RESID 81 (A): CA 52.806 52.806 52.762 0.044 RESID 81 (A): CB 18.604 18.604 19.075 -0.471 RESID 81 (A): H 7.392 7.392 7.246 0.146 RESID 82 (A): N 121.771 121.771 120.945 0.826 RESID 82 (A): HA 4.310 4.310 4.329 -0.019 RESID 82 (A): C 177.384 177.384 177.199 0.185 RESID 82 (A): CA 51.604 51.604 51.567 0.037 RESID 82 (A): CB 17.591 17.591 19.067 -1.476 RESID 82 (A): H 7.182 7.182 7.064 0.118 RESID 83 (L): N 122.357 122.357 124.671 -2.314 RESID 83 (L): HA 3.991 3.991 4.247 -0.256 RESID 83 (L): C 177.366 177.366 178.063 -0.697 RESID 83 (L): CA 56.977 56.977 57.127 -0.150 RESID 83 (L): CB 40.986 40.986 42.117 -1.131 RESID 83 (L): H 8.171 8.171 8.679 -0.508 RESID 84 (N): N 114.897 114.897 114.523 0.374 RESID 84 (N): HA 4.618 4.618 4.663 -0.045 RESID 84 (N): C 173.651 173.651 174.017 -0.366 RESID 84 (N): CA 54.194 54.194 53.897 0.297 RESID 84 (N): CB 39.903 39.903 40.248 -0.345 RESID 84 (N): H 8.565 8.565 8.517 0.048 RESID 85 (A): N 124.026 124.026 120.826 3.200 RESID 85 (A): HA 5.071 5.071 5.103 -0.032 RESID 85 (A): C 175.751 175.751 174.849 0.902 RESID 85 (A): CA 52.110 52.110 51.370 0.740 RESID 85 (A): CB 21.156 21.156 22.248 -1.092 RESID 85 (A): H 7.808 7.808 7.552 0.256 RESID 86 (V): N 116.130 116.130 118.789 -2.659 RESID 86 (V): HA 4.592 4.592 4.495 0.097 RESID 86 (V): C 171.876 171.876 173.621 -1.745 RESID 86 (V): CA 59.748 59.748 59.927 -0.179 RESID 86 (V): CB 34.893 34.893 36.164 -1.271 RESID 86 (V): H 8.432 8.432 9.317 -0.885 RESID 87 (R): N 124.913 124.913 125.169 -0.256 RESID 87 (R): HA 4.998 4.998 4.890 0.108 RESID 87 (R): C 175.316 175.316 175.038 0.278 RESID 87 (R): CA 53.991 53.991 54.809 -0.818 RESID 87 (R): CB 31.805 31.805 31.362 0.443 RESID 87 (R): H 8.255 8.255 8.577 -0.322 RESID 88 (L): N 125.141 125.141 124.765 0.376 RESID 88 (L): HA 4.950 4.950 4.949 0.001 RESID 88 (L): C 173.836 173.836 174.837 -1.001 RESID 88 (L): CA 52.381 52.381 53.471 -1.089 RESID 88 (L): CB 43.952 43.952 45.033 -1.081 RESID 88 (L): H 9.041 9.041 9.087 -0.046 RESID 89 (L): N 126.927 126.927 127.245 -0.318 RESID 89 (L): HA 5.177 5.177 5.209 -0.032 RESID 89 (L): C 175.726 175.726 174.904 0.822 RESID 89 (L): CA 53.709 53.709 53.383 0.326 RESID 89 (L): CB 43.514 43.514 44.165 -0.651 RESID 89 (L): H 8.484 8.484 8.863 -0.379 RESID 90 (V): N 119.770 119.770 121.771 -2.001 RESID 90 (V): HA 5.438 5.438 5.417 0.021 RESID 90 (V): C 174.157 174.157 173.461 0.696 RESID 90 (V): CA 57.971 57.971 58.909 -0.938 RESID 90 (V): CB 36.856 36.856 35.756 1.100 RESID 90 (V): H 9.001 9.001 7.889 1.112 RESID 91 (V): N 112.698 112.698 120.519 -7.821 RESID 91 (V): HA 4.709 4.709 4.557 0.152 RESID 91 (V): C 173.993 173.993 173.933 0.060 RESID 91 (V): CA 58.983 58.983 59.443 -0.460 RESID 91 (V): CB 35.466 35.466 36.850 -1.384 RESID 91 (V): H 8.011 8.011 8.689 -0.678 RESID 92 (D): N 127.066 127.066 129.389 -2.323 RESID 92 (D): HA 5.006 5.006 4.990 0.016 RESID 92 (D): CA 53.078 53.078 54.300 -1.222 RESID 92 (D): CB 39.764 39.764 40.548 -0.784 RESID 92 (D): H 7.878 7.878 8.973 -1.095 RESID 93 (P): HA 4.403 4.403 4.163 0.240 RESID 93 (P): CA 65.864 65.864 65.358 0.506 RESID 93 (P): CB 32.221 32.221 31.860 0.361 RESID 94 (E): N 119.504 119.504 116.409 3.095 RESID 94 (E): HA 4.050 4.050 4.071 -0.021 RESID 94 (E): C 179.182 179.182 179.140 0.042 RESID 94 (E): CA 59.218 59.218 59.961 -0.743 RESID 94 (E): CB 28.950 28.950 28.712 0.238 RESID 94 (E): H 8.156 8.156 8.890 -0.734 RESID 95 (T): N 120.651 120.651 116.716 3.935 RESID 95 (T): HA 3.751 3.751 4.108 -0.357 RESID 95 (T): C 175.888 175.888 176.200 -0.312 RESID 95 (T): CA 65.764 65.764 65.787 -0.022 RESID 95 (T): CB 67.338 67.338 68.703 -1.365 RESID 95 (T): H 8.315 8.315 7.629 0.686 RESID 96 (D): N 120.554 120.554 122.668 -2.114 RESID 96 (D): HA 4.233 4.233 4.209 0.024 RESID 96 (D): C 178.275 178.275 178.215 0.060 RESID 96 (D): CA 56.221 56.221 58.017 -1.796 RESID 96 (D): CB 41.038 41.038 40.811 0.227 RESID 96 (D): H 8.381 8.381 8.333 0.048 RESID 97 (E): N 117.457 117.457 118.055 -0.598 RESID 97 (E): HA 3.865 3.865 4.169 -0.304 RESID 97 (E): C 178.790 178.790 179.016 -0.226 RESID 97 (E): CA 59.209 59.209 59.185 0.024 RESID 97 (E): CB 29.046 29.046 29.682 -0.636 RESID 97 (E): H 7.727 7.727 7.875 -0.148 RESID 98 (Q): N 118.704 118.704 118.438 0.266 RESID 98 (Q): HA 3.974 3.974 4.134 -0.160 RESID 98 (Q): C 178.756 178.756 178.223 0.533 RESID 98 (Q): CA 58.240 58.240 58.126 0.114 RESID 98 (Q): CB 27.932 27.932 28.205 -0.273 RESID 98 (Q): H 7.733 7.733 7.553 0.180 RESID 99 (L): N 119.242 119.242 121.075 -1.833 RESID 99 (L): HA 3.914 3.914 3.837 0.077 RESID 99 (L): CA 57.719 57.719 57.388 0.331 RESID 99 (L): CB 39.883 39.883 41.630 -1.746 RESID 99 (L): H 8.494 8.494 8.597 -0.103 RESID 100 (Q): N 118.689 118.689 117.625 1.064 RESID 100 (Q): HA 3.964 3.964 3.988 -0.024 RESID 100 (Q): CA 58.634 58.634 58.685 -0.052 RESID 100 (Q): CB 27.718 27.718 28.015 -0.297 RESID 100 (Q): H 8.202 8.202 8.636 -0.434 RESID 101 (K): N 120.369 120.369 119.106 1.263 RESID 101 (K): HA 3.934 3.934 4.105 -0.171 RESID 101 (K): CA 58.742 58.742 58.162 0.580 RESID 101 (K): CB 31.861 31.861 32.349 -0.488 RESID 101 (K): H 7.783 7.783 7.483 0.300 RESID 102 (L): N 117.862 117.862 117.863 -0.001 RESID 102 (L): HA 4.157 4.157 4.159 -0.002 RESID 102 (L): C 177.526 177.526 177.797 -0.271 RESID 102 (L): CA 55.174 55.174 55.908 -0.734 RESID 102 (L): CB 42.966 42.966 42.921 0.045 RESID 102 (L): H 7.512 7.512 7.427 0.085 RESID 103 (G): N 108.863 108.863 105.953 2.910 RESID 103 (G): C 174.353 174.353 172.798 1.555 RESID 103 (G): CA 45.565 45.565 44.547 1.018 RESID 103 (G): H 7.851 7.851 8.144 -0.293 RESID 104 (V): N 120.506 120.506 123.960 -3.454 RESID 104 (V): HA 3.852 3.852 4.183 -0.331 RESID 104 (V): CA 61.751 61.751 62.151 -0.400 RESID 104 (V): CB 32.824 32.824 31.114 1.710 RESID 104 (V): H 7.726 7.726 8.591 -0.865 RESID 105 (Q): N 124.776 124.776 127.187 -2.411 RESID 105 (Q): HA 4.107 4.107 4.664 -0.557 RESID 105 (Q): CA 55.170 55.170 54.719 0.451 RESID 105 (Q): CB 28.783 28.783 29.217 -0.434 RESID 105 (Q): H 8.245 8.245 8.451 -0.206 RESID 106 (V): HA 3.461 3.461 3.805 -0.344 RESID 106 (V): C 179.182 179.182 176.602 2.580 RESID 106 (V): CA 64.553 64.553 64.163 0.390 RESID 106 (V): CB 30.309 30.309 31.860 -1.551 RESID 106 (V): H 8.504 8.504 7.868 0.636 RESID 107 (R): HA 4.240 4.240 3.997 0.243 RESID 108 (E): HA 3.619 3.619 4.391 -0.772 RESID 108 (E): CA 59.746 59.746 56.799 2.947 RESID 108 (E): CB 29.234 29.234 31.643 -2.409 RESID 108 (E): H 8.690 8.690 7.643 1.047 RESID 110 (L): HA 4.042 4.042 4.112 -0.070 RESID 110 (L): CA 56.360 56.360 57.165 -0.805 RESID 110 (L): CB 42.120 42.120 41.320 0.800 RESID 111 (L): N 116.974 116.974 117.125 -0.151 RESID 111 (L): HA 4.083 4.083 4.125 -0.042 RESID 111 (L): C 177.598 177.598 178.994 -1.396 RESID 111 (L): CA 55.628 55.628 56.542 -0.915 RESID 111 (L): CB 40.977 40.977 40.692 0.285 RESID 111 (L): H 7.791 7.791 7.507 0.284 RESID 112 (R): N 119.231 119.231 120.943 -1.712 RESID 112 (R): HA 4.152 4.152 4.061 0.091 RESID 112 (R): C 176.246 176.246 175.840 0.406 RESID 112 (R): CA 56.180 56.180 57.219 -1.039 RESID 112 (R): CB 30.340 30.340 30.783 -0.443 RESID 112 (R): H 7.528 7.528 7.998 -0.470 RESID 113 (A): N 123.896 123.896 120.255 3.641 RESID 113 (A): HA 4.139 4.139 4.157 -0.018 RESID 113 (A): C 177.783 177.783 176.345 1.438 RESID 113 (A): CA 52.649 52.649 52.295 0.354 RESID 113 (A): CB 18.618 18.618 18.415 0.203 RESID 113 (A): H 7.954 7.954 7.106 0.848 RESID 114 (Q): N 118.555 118.555 123.224 -4.669 RESID 114 (Q): HA 4.159 4.159 4.241 -0.082 RESID 114 (Q): C 175.815 175.815 175.979 -0.164 RESID 114 (Q): CA 55.551 55.551 55.102 0.449 RESID 114 (Q): CB 29.023 29.023 27.645 1.378 RESID 114 (Q): H 8.121 8.121 8.485 -0.364 RESID 115 (E): N 121.589 121.589 123.808 -2.219 RESID 115 (E): HA 4.130 4.130 4.287 -0.157 RESID 115 (E): C 175.637 175.637 176.132 -0.495 RESID 115 (E): CA 55.779 55.779 56.167 -0.388 RESID 115 (E): CB 30.038 30.038 30.060 -0.022 RESID 115 (E): H 8.164 8.164 8.118 0.046 RESID 116 (A): N 126.435 126.435 128.657 -2.222 RESID 116 (A): HA 4.459 4.459 4.627 -0.168 RESID 116 (A): CA 50.094 50.094 49.401 0.693 RESID 116 (A): CB 17.622 17.622 18.806 -1.184 RESID 116 (A): H 8.266 8.266 8.560 -0.294 RESID 117 (P): HA 4.304 4.304 4.189 0.115 RESID 117 (P): C 177.580 177.580 177.606 -0.026 RESID 117 (P): CA 62.789 62.789 63.855 -1.066 RESID 117 (P): CB 31.812 31.812 30.733 1.079 RESID 118 (G): N 109.304 109.304 113.474 -4.170 RESID 118 (G): C 173.872 173.872 173.495 0.377 RESID 118 (G): CA 45.014 45.014 45.082 -0.068 RESID 118 (G): H 8.425 8.425 8.690 -0.265 RESID 119 (Q): N 120.070 120.070 116.955 3.115 RESID 119 (Q): HA 4.214 4.214 4.483 -0.269 RESID 119 (Q): C 174.692 174.692 173.511 1.181 RESID 119 (Q): CA 55.442 55.442 54.926 0.516 RESID 119 (Q): CB 29.308 29.308 30.005 -0.697 RESID 119 (Q): H 8.081 8.081 7.913 0.168 N HA C CA CB H RESID 6 (D): -1.961 -0.322 ----- 0.513 -2.454 -0.174 RESID 7 (P): ----- -0.225 0.899 -0.949 -0.851 ----- RESID 8 (F): 2.431 -0.224 ----- -0.211 -3.828 0.291 RESID 9 (T): -3.696 -0.186 2.746 -1.454 -0.747 -0.470 RESID 10 (M): 1.204 0.182 -0.077 -3.441 ----- -0.941 RESID 11 (L): ----- 0.159 ----- -0.007 3.793 ----- RESID 12 (P): ----- 0.041 ----- -0.674 -0.883 ----- RESID 13 (R): 1.591 -0.221 -1.386 0.466 0.154 0.448 RESID 14 (L): 0.743 0.552 -0.614 -1.682 0.619 -0.234 RESID 15 (C): 2.230 -0.008 -1.027 0.276 3.036 0.077 RESID 16 (C): -0.772 -0.546 -1.456 1.361 -0.012 0.270 RESID 17 (L): 1.625 -0.385 0.124 1.929 -1.248 0.246 RESID 18 (E): 2.077 0.085 -0.190 0.105 -0.742 -0.340 RESID 19 (K): -1.988 -0.055 0.179 2.717 0.649 -0.318 RESID 20 (G): -2.221 ----- ----- 0.182 ----- -0.849 RESID 21 (P): ----- -0.087 0.358 -0.277 -0.119 ----- RESID 22 (N): 0.429 0.196 0.038 -0.567 1.627 0.348 RESID 23 (G): -2.153 ----- 0.420 -1.353 ----- -0.272 RESID 24 (Y): 4.734 0.130 0.850 0.502 3.557 0.391 RESID 25 (G): -0.563 ----- -0.186 0.494 ----- 0.330 RESID 26 (F): -7.617 -0.177 -1.717 -0.781 -0.006 -0.631 RESID 27 (H): -1.798 0.032 1.232 -0.286 -0.805 -1.364 RESID 28 (L): 0.296 0.425 1.003 0.085 0.004 0.884 RESID 29 (H): -1.229 -0.362 -0.662 2.016 -0.420 0.045 RESID 30 (G): -1.317 ----- -0.954 -0.258 ----- -0.367 RESID 31 (E): -3.734 0.182 -0.948 -2.175 1.704 0.580 RESID 32 (K): 1.152 -0.073 0.073 -0.435 -0.183 -0.189 RESID 33 (G): -0.620 ----- -1.091 0.242 ----- 0.179 RESID 34 (K): -2.623 0.341 -0.588 -1.524 1.982 0.017 RESID 35 (L): 8.560 -0.210 1.144 0.831 0.570 0.209 RESID 36 (G): 4.558 ----- 0.410 0.882 ----- 1.185 RESID 37 (Q): -1.402 -0.160 -1.020 -0.803 0.439 0.549 RESID 38 (Y): 0.319 0.103 0.546 -1.006 -0.369 -0.422 RESID 39 (I): -1.323 -0.039 -0.944 -1.631 -0.633 0.508 RESID 40 (R): 1.376 0.124 -1.008 -1.317 -0.454 0.376 RESID 41 (L): -1.812 -0.292 -0.718 -0.226 -0.738 -0.946 RESID 42 (V): 1.669 -0.693 0.272 1.223 -0.833 0.214 RESID 43 (E): -1.134 -0.461 ----- 0.848 -0.723 0.023 RESID 44 (P): ----- -0.024 0.654 -0.319 0.116 ----- RESID 45 (G): -1.309 ----- -0.705 0.586 ----- -0.383 RESID 46 (S): -2.804 -0.330 ----- 0.871 -0.579 -0.313 RESID 47 (P): ----- -0.115 2.194 0.702 0.698 ----- RESID 48 (A): -5.580 -0.159 -2.181 -0.081 1.803 -0.022 RESID 49 (E): 2.657 -0.143 2.237 0.400 0.100 -0.122 RESID 50 (K): 2.763 -0.203 -0.404 0.508 -0.456 0.715 RESID 51 (A): -0.619 0.070 0.920 -0.264 0.369 0.191 RESID 52 (G): -1.333 ----- 1.923 0.183 ----- 0.031 RESID 53 (L): -1.037 -1.344 -0.958 1.452 -0.485 -0.015 RESID 54 (L): 2.068 -0.463 0.451 1.067 1.249 -0.777 RESID 55 (A): 0.443 -0.716 1.795 0.454 -0.392 0.079 RESID 56 (G): 2.294 ----- 0.553 -0.857 ----- 1.123 RESID 57 (D): -2.292 -0.008 -0.350 -0.475 0.005 0.040 RESID 58 (R): -0.636 -0.688 0.487 -0.804 0.688 0.049 RESID 59 (L): -2.094 -0.394 -0.764 -0.214 -0.027 -0.568 RESID 60 (V): -1.652 -0.167 ----- -0.410 -0.359 -0.416 RESID 61 (E): -5.227 0.171 1.451 -1.143 0.495 -0.514 RESID 62 (V): -5.404 -0.350 -0.395 0.155 0.007 -0.369 RESID 63 (N): 2.356 -0.120 -0.226 -2.335 -2.203 0.222 RESID 64 (G): -0.164 ----- 0.185 0.287 ----- 1.681 RESID 65 (E): -1.440 -0.072 -0.412 -0.173 -1.610 -0.109 RESID 66 (N): -1.508 0.097 1.079 0.426 0.881 0.000 RESID 67 (V): -0.525 -0.025 0.530 -1.191 -0.481 -0.658 RESID 68 (E): -0.446 -0.226 0.221 -0.056 1.383 0.348 RESID 69 (K): -2.042 -0.376 0.817 -0.779 -0.807 0.514 RESID 70 (E): -0.292 -0.204 1.483 1.177 0.003 -0.538 RESID 71 (T): 1.612 -0.345 -0.383 1.108 0.300 0.615 RESID 72 (H): -2.082 -0.680 -1.857 0.180 -1.553 0.337 RESID 73 (Q): -2.310 -0.294 0.432 -0.433 -0.503 -0.077 RESID 74 (Q): 0.374 -0.212 0.642 -0.110 0.212 -0.346 RESID 75 (V): 3.584 -0.346 0.281 1.499 -0.271 0.184 RESID 76 (V): -2.520 -0.175 0.588 0.000 -0.003 0.358 RESID 77 (S): -0.033 -0.155 0.322 0.346 -0.837 -0.422 RESID 78 (R): 1.001 -0.167 0.412 -0.210 0.104 0.110 RESID 79 (I): -0.285 -0.418 0.464 -0.205 -0.421 -0.439 RESID 80 (R): 0.857 -0.207 0.371 1.054 -0.172 0.414 RESID 81 (A): -0.815 -0.243 0.580 0.044 -0.471 0.146 RESID 82 (A): 0.826 -0.019 0.185 0.037 -1.476 0.118 RESID 83 (L): -2.314 -0.256 -0.697 -0.150 -1.131 -0.508 RESID 84 (N): 0.374 -0.045 -0.366 0.297 -0.345 0.048 RESID 85 (A): 3.200 -0.032 0.902 0.740 -1.092 0.256 RESID 86 (V): -2.659 0.097 -1.745 -0.179 -1.271 -0.885 RESID 87 (R): -0.256 0.108 0.278 -0.818 0.443 -0.322 RESID 88 (L): 0.376 0.001 -1.001 -1.089 -1.081 -0.046 RESID 89 (L): -0.318 -0.032 0.822 0.326 -0.651 -0.379 RESID 90 (V): -2.001 0.021 0.696 -0.938 1.100 1.112 RESID 91 (V): -7.821 0.152 0.060 -0.460 -1.384 -0.678 RESID 92 (D): -2.323 0.016 ----- -1.222 -0.784 -1.095 RESID 93 (P): ----- 0.240 ----- 0.506 0.361 ----- RESID 94 (E): 3.095 -0.021 0.042 -0.743 0.238 -0.734 RESID 95 (T): 3.935 -0.357 -0.312 -0.022 -1.365 0.686 RESID 96 (D): -2.114 0.024 0.060 -1.796 0.227 0.048 RESID 97 (E): -0.598 -0.304 -0.226 0.024 -0.636 -0.148 RESID 98 (Q): 0.266 -0.160 0.533 0.114 -0.273 0.180 RESID 99 (L): -1.833 0.077 ----- 0.331 -1.746 -0.103 RESID 100 (Q): 1.064 -0.024 ----- -0.052 -0.297 -0.434 RESID 101 (K): 1.263 -0.171 ----- 0.580 -0.488 0.300 RESID 102 (L): -0.001 -0.002 -0.271 -0.734 0.045 0.085 RESID 103 (G): 2.910 ----- 1.555 1.018 ----- -0.293 RESID 104 (V): -3.454 -0.331 ----- -0.400 1.710 -0.865 RESID 105 (Q): -2.411 -0.557 ----- 0.451 -0.434 -0.206 RESID 106 (V): ----- -0.344 2.580 0.390 -1.551 0.636 RESID 107 (R): ----- 0.243 ----- ----- ----- ----- RESID 108 (E): ----- -0.772 ----- 2.947 -2.409 1.047 RESID 110 (L): ----- -0.070 ----- -0.805 0.800 ----- RESID 111 (L): -0.151 -0.042 -1.396 -0.915 0.285 0.284 RESID 112 (R): -1.712 0.091 0.406 -1.039 -0.443 -0.470 RESID 113 (A): 3.641 -0.018 1.438 0.354 0.203 0.848 RESID 114 (Q): -4.669 -0.082 -0.164 0.449 1.378 -0.364 RESID 115 (E): -2.219 -0.157 -0.495 -0.388 -0.022 0.046 RESID 116 (A): -2.222 -0.168 ----- 0.693 -1.184 -0.294 RESID 117 (P): ----- 0.115 -0.026 -1.066 1.079 ----- RESID 118 (G): -4.170 ----- 0.377 -0.068 ----- -0.265 RESID 119 (Q): 3.115 -0.269 1.181 0.516 -0.697 0.168 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 102 Average Difference: 0.489 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 126 Average Difference: 0.096 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 95 Average Difference: -0.142 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 113 Average Difference: 0.070 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 100 Average Difference: 0.154 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 104 Average Difference: 0.013 +/- 0.523 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 122.727 -3.036 RESID 5 (I): HA 4.058 4.058 4.268 -0.210 RESID 5 (I): C 175.649 175.649 175.129 0.520 RESID 5 (I): CA 60.596 60.596 60.928 -0.332 RESID 5 (I): CB 38.674 38.674 39.675 -1.001 RESID 5 (I): H 8.370 8.370 8.121 0.249 RESID 6 (D): N 126.564 126.564 126.888 -0.324 RESID 6 (D): HA 4.690 4.690 4.814 -0.124 RESID 6 (D): CA 52.261 52.261 53.134 -0.873 RESID 6 (D): CB 40.555 40.555 41.989 -1.434 RESID 6 (D): H 8.373 8.373 8.453 -0.080 RESID 7 (P): HA 4.160 4.160 4.206 -0.046 RESID 7 (P): C 176.417 176.417 175.359 1.058 RESID 7 (P): CA 63.051 63.051 64.145 -1.094 RESID 7 (P): CB 31.680 31.680 32.384 -0.704 RESID 8 (F): N 117.858 117.858 114.701 3.157 RESID 8 (F): HA 4.544 4.544 4.609 -0.065 RESID 8 (F): CA 57.253 57.253 57.872 -0.619 RESID 8 (F): CB 38.444 38.444 42.614 -4.170 RESID 8 (F): H 7.974 7.974 7.590 0.384 RESID 9 (T): N 112.459 112.459 118.289 -5.830 RESID 9 (T): HA 4.338 4.338 4.528 -0.190 RESID 9 (T): C 175.888 175.888 174.279 1.609 RESID 9 (T): CA 60.827 60.827 62.356 -1.529 RESID 9 (T): CB 69.387 69.387 69.504 -0.117 RESID 9 (T): H 7.927 7.927 8.533 -0.606 RESID 10 (M): N 121.338 121.338 124.732 -3.394 RESID 10 (M): HA 4.310 4.310 4.064 0.246 RESID 10 (M): C 174.386 174.386 175.827 -1.441 RESID 10 (M): CA 52.415 52.415 57.713 -5.298 RESID 10 (M): H 7.648 7.648 8.789 -1.141 RESID 11 (L): HA 4.690 4.690 4.227 0.463 RESID 11 (L): CA 52.606 52.606 54.628 -2.022 RESID 11 (L): CB 44.079 44.079 40.435 3.644 RESID 12 (P): HA 4.617 4.617 4.603 0.014 RESID 12 (P): CA 62.265 62.265 62.691 -0.426 RESID 12 (P): CB 31.826 31.826 32.674 -0.848 RESID 13 (R): N 118.005 118.005 119.299 -1.294 RESID 13 (R): HA 4.384 4.384 4.646 -0.262 RESID 13 (R): C 173.498 173.498 175.238 -1.740 RESID 13 (R): CA 54.675 54.675 54.474 0.202 RESID 13 (R): CB 32.565 32.565 32.871 -0.306 RESID 13 (R): H 8.484 8.484 8.234 0.250 RESID 14 (L): N 124.897 124.897 124.407 0.490 RESID 14 (L): HA 4.868 4.868 4.295 0.573 RESID 14 (L): C 176.144 176.144 176.294 -0.150 RESID 14 (L): CA 53.047 53.047 54.272 -1.225 RESID 14 (L): CB 42.957 42.957 42.455 0.502 RESID 14 (L): H 8.520 8.520 8.553 -0.033 RESID 15 (C): N 127.167 127.167 125.206 1.961 RESID 15 (C): HA 4.591 4.591 4.550 0.041 RESID 15 (C): C 173.408 173.408 174.196 -0.788 RESID 15 (C): CA 57.454 57.454 58.638 -1.184 RESID 15 (C): CB 29.325 29.325 27.563 1.762 RESID 15 (C): H 9.247 9.247 9.033 0.214 RESID 16 (C): N 125.133 125.133 126.744 -1.611 RESID 16 (C): HA 4.736 4.736 5.127 -0.391 RESID 16 (C): C 172.784 172.784 174.784 -2.000 RESID 16 (C): CA 58.040 58.040 59.235 -1.195 RESID 16 (C): CB 27.242 27.242 27.517 -0.275 RESID 16 (C): H 9.049 9.049 8.856 0.193 RESID 17 (L): N 124.624 124.624 126.275 -1.651 RESID 17 (L): HA 4.652 4.652 4.627 0.025 RESID 17 (L): C 175.672 175.672 176.602 -0.930 RESID 17 (L): CA 55.224 55.224 53.830 1.394 RESID 17 (L): CB 44.042 44.042 43.471 0.571 RESID 17 (L): H 8.750 8.750 8.629 0.121 RESID 18 (E): N 121.610 121.610 119.413 2.197 RESID 18 (E): HA 4.760 4.760 4.706 0.054 RESID 18 (E): C 175.548 175.548 175.581 -0.033 RESID 18 (E): CA 54.861 54.861 55.123 -0.262 RESID 18 (E): CB 31.312 31.312 31.377 -0.065 RESID 18 (E): H 8.304 8.304 8.498 -0.194 RESID 19 (K): N 123.922 123.922 128.891 -4.969 RESID 19 (K): HA 3.110 3.110 3.920 -0.810 RESID 19 (K): C 176.635 176.635 176.525 0.110 RESID 19 (K): CA 58.488 58.488 56.134 2.354 RESID 19 (K): CB 32.325 32.325 32.163 0.162 RESID 19 (K): H 8.131 8.131 8.647 -0.516 RESID 20 (G): N 112.282 112.282 114.401 -2.119 RESID 20 (G): CA 44.045 44.045 43.987 0.058 RESID 20 (G): H 6.955 6.955 8.441 -1.486 RESID 21 (P): HA 4.177 4.177 4.304 -0.127 RESID 21 (P): C 177.081 177.081 176.771 0.310 RESID 21 (P): CA 64.322 64.322 65.032 -0.710 RESID 21 (P): CB 31.581 31.581 31.666 -0.085 RESID 22 (N): N 114.637 114.637 115.902 -1.265 RESID 22 (N): HA 4.919 4.919 4.867 0.052 RESID 22 (N): C 175.102 175.102 175.239 -0.137 RESID 22 (N): CA 51.618 51.618 52.445 -0.827 RESID 22 (N): CB 38.930 38.930 38.592 0.338 RESID 22 (N): H 8.462 8.462 7.963 0.499 RESID 23 (G): N 107.193 107.193 108.338 -1.145 RESID 23 (G): C 174.932 174.932 173.824 1.108 RESID 23 (G): CA 44.426 44.426 45.855 -1.429 RESID 23 (G): H 7.499 7.499 7.802 -0.303 RESID 24 (Y): N 119.910 119.910 123.543 -3.633 RESID 24 (Y): HA 4.309 4.309 4.852 -0.543 RESID 24 (Y): C 177.188 177.188 176.349 0.839 RESID 24 (Y): CA 60.745 60.745 57.584 3.161 RESID 24 (Y): CB 40.447 40.447 40.160 0.287 RESID 24 (Y): H 8.894 8.894 8.376 0.518 RESID 25 (G): N 104.016 104.016 106.078 -2.062 RESID 25 (G): C 173.020 173.020 172.919 0.101 RESID 25 (G): CA 45.521 45.521 45.504 0.017 RESID 25 (G): H 8.394 8.394 8.224 0.170 RESID 26 (F): N 110.891 110.891 117.131 -6.240 RESID 26 (F): HA 5.639 5.639 5.857 -0.218 RESID 26 (F): C 172.250 172.250 173.870 -1.620 RESID 26 (F): CA 54.106 54.106 53.962 0.144 RESID 26 (F): CB 41.690 41.690 41.854 -0.164 RESID 26 (F): H 6.711 6.711 7.538 -0.827 RESID 27 (H): N 118.261 118.261 120.282 -2.021 RESID 27 (H): HA 4.784 4.784 4.800 -0.016 RESID 27 (H): C 174.659 174.659 173.655 1.004 RESID 27 (H): CA 54.557 54.557 55.082 -0.525 RESID 27 (H): CB 32.844 32.844 32.695 0.149 RESID 27 (H): H 7.964 7.964 9.401 -1.437 RESID 28 (L): N 125.694 125.694 126.144 -0.450 RESID 28 (L): HA 5.485 5.485 5.303 0.182 RESID 28 (L): C 176.849 176.849 175.184 1.665 RESID 28 (L): CA 53.663 53.663 53.795 -0.133 RESID 28 (L): CB 45.031 45.031 45.148 -0.117 RESID 28 (L): H 9.554 9.554 8.818 0.736 RESID 29 (H): N 119.263 119.263 121.870 -2.607 RESID 29 (H): HA 4.761 4.761 5.210 -0.449 RESID 29 (H): C 173.447 173.447 173.777 -0.330 RESID 29 (H): CA 55.791 55.791 53.363 2.428 RESID 29 (H): CB 32.836 32.836 33.572 -0.736 RESID 29 (H): H 9.625 9.625 9.509 0.116 RESID 30 (G): N 110.254 110.254 110.099 0.155 RESID 30 (G): C 172.917 172.917 173.781 -0.864 RESID 30 (G): CA 43.983 43.983 44.502 -0.518 RESID 30 (G): H 8.403 8.403 8.748 -0.345 RESID 31 (E): N 119.753 119.753 123.483 -3.730 RESID 31 (E): HA 4.283 4.283 4.310 -0.027 RESID 31 (E): C 175.939 175.939 176.102 -0.163 RESID 31 (E): CA 54.431 54.431 55.897 -1.466 RESID 31 (E): CB 32.343 32.343 30.941 1.402 RESID 31 (E): H 9.060 9.060 8.592 0.468 RESID 32 (K): N 124.046 124.046 120.965 3.081 RESID 32 (K): HA 3.914 3.914 4.391 -0.477 RESID 32 (K): C 177.776 177.776 177.455 0.321 RESID 32 (K): CA 57.714 57.714 56.415 1.299 RESID 32 (K): CB 31.831 31.831 32.472 -0.641 RESID 32 (K): H 8.424 8.424 8.398 0.026 RESID 33 (G): N 113.177 113.177 113.825 -0.648 RESID 33 (G): C 173.408 173.408 174.260 -0.852 RESID 33 (G): CA 45.033 45.033 45.278 -0.245 RESID 33 (G): H 8.856 8.856 8.736 0.120 RESID 34 (K): N 118.719 118.719 119.181 -0.462 RESID 34 (K): HA 4.640 4.640 4.513 0.127 RESID 34 (K): C 176.528 176.528 176.743 -0.215 RESID 34 (K): CA 54.557 54.557 55.556 -0.999 RESID 34 (K): CB 34.863 34.863 33.614 1.249 RESID 34 (K): H 7.790 7.790 7.593 0.197 RESID 35 (L): N 124.084 124.084 113.955 10.129 RESID 35 (L): HA 4.485 4.485 4.846 -0.361 RESID 35 (L): C 177.646 177.646 176.642 1.004 RESID 35 (L): CA 54.662 54.662 54.295 0.367 RESID 35 (L): CB 42.676 42.676 44.019 -1.343 RESID 35 (L): H 8.759 8.759 8.646 0.113 RESID 36 (G): N 110.962 110.962 105.541 5.421 RESID 36 (G): C 173.070 173.070 172.651 0.419 RESID 36 (G): CA 44.526 44.526 43.977 0.549 RESID 36 (G): H 8.533 8.533 7.525 1.008 RESID 37 (Q): N 117.136 117.136 117.489 -0.353 RESID 37 (Q): HA 4.489 4.489 4.513 -0.024 RESID 37 (Q): C 173.925 173.925 174.682 -0.757 RESID 37 (Q): CA 53.806 53.806 53.828 -0.022 RESID 37 (Q): CB 31.843 31.843 31.497 0.346 RESID 37 (Q): H 8.885 8.885 8.270 0.615 RESID 38 (Y): N 119.053 119.053 118.787 0.266 RESID 38 (Y): HA 5.195 5.195 5.108 0.087 RESID 38 (Y): C 176.110 176.110 175.615 0.495 RESID 38 (Y): CA 55.230 55.230 56.092 -0.862 RESID 38 (Y): CB 41.982 41.982 41.892 0.090 RESID 38 (Y): H 8.719 8.719 8.906 -0.187 RESID 39 (I): N 120.624 120.624 122.228 -1.604 RESID 39 (I): HA 4.250 4.250 4.459 -0.209 RESID 39 (I): C 175.797 175.797 176.679 -0.882 RESID 39 (I): CA 60.231 60.231 62.129 -1.898 RESID 39 (I): CB 35.394 35.394 36.421 -1.027 RESID 39 (I): H 9.208 9.208 8.741 0.467 RESID 40 (R): N 130.372 130.372 129.996 0.376 RESID 40 (R): HA 4.087 4.087 4.363 -0.276 RESID 40 (R): C 174.846 174.846 175.394 -0.548 RESID 40 (R): CA 56.610 56.610 56.541 0.069 RESID 40 (R): CB 31.315 31.315 31.966 -0.651 RESID 40 (R): H 9.240 9.240 9.354 -0.114 RESID 41 (L): N 116.642 116.642 117.743 -1.101 RESID 41 (L): HA 4.358 4.358 4.613 -0.255 RESID 41 (L): C 173.658 173.658 174.479 -0.821 RESID 41 (L): CA 54.685 54.685 54.639 0.046 RESID 41 (L): CB 45.215 45.215 45.418 -0.203 RESID 41 (L): H 7.130 7.130 7.677 -0.547 RESID 42 (V): N 125.934 125.934 122.744 3.190 RESID 42 (V): HA 4.355 4.355 4.671 -0.316 RESID 42 (V): C 175.548 175.548 175.344 0.204 RESID 42 (V): CA 61.253 61.253 60.980 0.272 RESID 42 (V): CB 33.223 33.223 33.640 -0.417 RESID 42 (V): H 8.731 8.731 8.231 0.500 RESID 43 (E): N 128.285 128.285 129.052 -0.767 RESID 43 (E): HA 4.321 4.321 4.499 -0.178 RESID 43 (E): CA 54.660 54.660 54.251 0.409 RESID 43 (E): CB 28.729 28.729 29.663 -0.934 RESID 43 (E): H 9.102 9.102 9.109 -0.007 RESID 44 (P): HA 4.440 4.440 4.627 -0.187 RESID 44 (P): C 178.222 178.222 176.831 1.391 RESID 44 (P): CA 63.298 63.298 63.632 -0.334 RESID 44 (P): CB 31.388 31.388 30.764 0.624 RESID 45 (G): N 113.166 113.166 114.981 -1.815 RESID 45 (G): C 173.515 173.515 173.850 -0.335 RESID 45 (G): CA 45.525 45.525 45.034 0.491 RESID 45 (G): H 9.416 9.416 9.711 -0.295 RESID 46 (S): N 114.219 114.219 115.434 -1.215 RESID 46 (S): HA 4.670 4.670 5.067 -0.397 RESID 46 (S): CA 57.103 57.103 55.847 1.256 RESID 46 (S): CB 64.458 64.458 65.329 -0.871 RESID 46 (S): H 7.422 7.422 7.753 -0.331 RESID 47 (P): HA 4.287 4.287 4.430 -0.143 RESID 47 (P): C 179.487 179.487 177.790 1.697 RESID 47 (P): CA 65.337 65.337 64.558 0.779 RESID 47 (P): CB 32.339 32.339 31.723 0.616 RESID 48 (A): N 116.941 116.941 122.094 -5.153 RESID 48 (A): HA 3.808 3.808 4.070 -0.262 RESID 48 (A): C 177.063 177.063 179.465 -2.402 RESID 48 (A): CA 55.110 55.110 55.186 -0.076 RESID 48 (A): CB 20.174 20.174 18.240 1.934 RESID 48 (A): H 7.855 7.855 7.851 0.004 RESID 49 (E): N 120.064 120.064 117.616 2.448 RESID 49 (E): HA 3.854 3.854 3.989 -0.135 RESID 49 (E): C 181.038 181.038 178.799 2.239 RESID 49 (E): CA 59.181 59.181 58.823 0.358 RESID 49 (E): CB 29.670 29.670 29.739 -0.070 RESID 49 (E): H 7.732 7.732 8.020 -0.288 RESID 50 (K): N 120.570 120.570 117.406 3.164 RESID 50 (K): HA 3.924 3.924 4.127 -0.203 RESID 50 (K): C 177.580 177.580 178.169 -0.589 RESID 50 (K): CA 58.780 58.780 58.649 0.131 RESID 50 (K): CB 31.804 31.804 32.103 -0.299 RESID 50 (K): H 8.156 8.156 7.501 0.655 RESID 51 (A): N 117.482 117.482 119.744 -2.262 RESID 51 (A): HA 4.308 4.308 4.323 -0.015 RESID 51 (A): C 177.509 177.509 176.784 0.725 RESID 51 (A): CA 52.118 52.118 51.905 0.213 RESID 51 (A): CB 20.195 20.195 19.894 0.301 RESID 51 (A): H 7.730 7.730 7.505 0.225 RESID 52 (G): N 103.549 103.549 106.400 -2.851 RESID 52 (G): C 174.888 174.888 173.558 1.330 RESID 52 (G): CA 45.023 45.023 44.718 0.305 RESID 52 (G): H 7.513 7.513 7.448 0.065 RESID 53 (L): N 120.806 120.806 123.007 -2.201 RESID 53 (L): HA 3.856 3.856 4.655 -0.799 RESID 53 (L): C 174.692 174.692 175.011 -0.319 RESID 53 (L): CA 55.190 55.190 54.671 0.519 RESID 53 (L): CB 42.994 42.994 43.837 -0.843 RESID 53 (L): H 7.420 7.420 7.853 -0.433 RESID 54 (L): N 122.726 122.726 123.823 -1.097 RESID 54 (L): HA 4.505 4.505 4.804 -0.299 RESID 54 (L): C 176.350 176.350 175.846 0.504 RESID 54 (L): CA 52.981 52.981 52.384 0.597 RESID 54 (L): CB 45.564 45.564 45.958 -0.394 RESID 54 (L): H 8.546 8.546 8.807 -0.261 RESID 55 (A): N 122.735 122.735 122.669 0.066 RESID 55 (A): HA 3.731 3.731 4.497 -0.766 RESID 55 (A): C 179.077 179.077 177.408 1.669 RESID 55 (A): CA 53.000 53.000 53.032 -0.032 RESID 55 (A): CB 17.068 17.068 18.178 -1.110 RESID 55 (A): H 8.551 8.551 8.598 -0.047 RESID 56 (G): N 112.553 112.553 112.405 0.148 RESID 56 (G): C 174.638 174.638 174.237 0.401 RESID 56 (G): CA 44.481 44.481 45.018 -0.537 RESID 56 (G): H 9.450 9.450 8.396 1.054 RESID 57 (D): N 121.912 121.912 124.060 -2.148 RESID 57 (D): HA 4.547 4.547 4.537 0.010 RESID 57 (D): C 174.539 174.539 174.870 -0.331 RESID 57 (D): CA 55.157 55.157 55.901 -0.744 RESID 57 (D): CB 41.484 41.484 41.590 -0.106 RESID 57 (D): H 7.948 7.948 7.861 0.087 RESID 58 (R): N 122.512 122.512 122.406 0.106 RESID 58 (R): HA 3.981 3.981 4.862 -0.881 RESID 58 (R): C 175.512 175.512 175.187 0.325 RESID 58 (R): CA 55.169 55.169 55.578 -0.409 RESID 58 (R): CB 32.435 32.435 32.417 0.018 RESID 58 (R): H 8.570 8.570 8.103 0.467 RESID 59 (L): N 126.506 126.506 128.289 -1.783 RESID 59 (L): HA 4.059 4.059 4.236 -0.177 RESID 59 (L): C 174.420 174.420 175.316 -0.896 RESID 59 (L): CA 55.179 55.179 55.294 -0.115 RESID 59 (L): CB 42.475 42.475 42.090 0.385 RESID 59 (L): H 7.917 7.917 8.787 -0.870 RESID 60 (V): N 124.914 124.914 126.387 -1.473 RESID 60 (V): HA 3.910 3.910 4.032 -0.122 RESID 60 (V): CA 63.788 63.788 64.174 -0.386 RESID 60 (V): CB 32.805 32.805 32.567 0.238 RESID 60 (V): H 8.781 8.781 9.081 -0.300 RESID 61 (E): N 112.868 112.868 118.742 -5.874 RESID 61 (E): HA 5.212 5.212 5.082 0.130 RESID 61 (E): C 175.717 175.717 174.191 1.526 RESID 61 (E): CA 54.186 54.186 54.907 -0.721 RESID 61 (E): CB 34.458 34.458 34.120 0.338 RESID 61 (E): H 7.332 7.332 8.084 -0.752 RESID 62 (V): N 118.357 118.357 123.845 -5.488 RESID 62 (V): HA 4.322 4.322 4.615 -0.293 RESID 62 (V): C 175.495 175.495 175.127 0.368 RESID 62 (V): CA 60.750 60.750 61.014 -0.264 RESID 62 (V): CB 33.376 33.376 35.146 -1.770 RESID 62 (V): H 8.342 8.342 8.904 -0.562 RESID 63 (N): N 129.063 129.063 126.100 2.963 RESID 63 (N): HA 4.179 4.179 4.284 -0.105 RESID 63 (N): C 175.051 175.051 175.891 -0.840 RESID 63 (N): CA 53.644 53.644 54.328 -0.684 RESID 63 (N): CB 36.328 36.328 37.945 -1.617 RESID 63 (N): H 9.830 9.830 9.428 0.402 RESID 64 (G): N 103.346 103.346 104.459 -1.113 RESID 64 (G): C 173.276 173.276 173.213 0.063 RESID 64 (G): CA 45.043 45.043 45.282 -0.239 RESID 64 (G): H 9.222 9.222 9.193 0.029 RESID 65 (E): N 119.230 119.230 120.547 -1.317 RESID 65 (E): HA 4.489 4.489 4.505 -0.016 RESID 65 (E): C 174.745 174.745 174.937 -0.192 RESID 65 (E): CA 53.691 53.691 53.787 -0.096 RESID 65 (E): CB 30.802 30.802 32.101 -1.299 RESID 65 (E): H 7.553 7.553 7.464 0.089 RESID 66 (N): N 123.478 123.478 126.126 -2.648 RESID 66 (N): HA 4.688 4.688 4.653 0.035 RESID 66 (N): C 176.144 176.144 175.893 0.251 RESID 66 (N): CA 55.224 55.224 54.694 0.530 RESID 66 (N): CB 39.589 39.589 38.481 1.108 RESID 66 (N): H 8.865 8.865 8.946 -0.081 RESID 67 (V): N 117.695 117.695 120.003 -2.308 RESID 67 (V): HA 4.503 4.503 4.563 -0.060 RESID 67 (V): C 177.475 177.475 176.577 0.898 RESID 67 (V): CA 59.756 59.756 61.042 -1.286 RESID 67 (V): CB 31.321 31.321 31.981 -0.660 RESID 67 (V): H 8.210 8.210 8.802 -0.592 RESID 68 (E): N 122.899 122.899 121.934 0.965 RESID 68 (E): HA 3.921 3.921 4.100 -0.179 RESID 68 (E): C 177.348 177.348 176.967 0.381 RESID 68 (E): CA 59.762 59.762 59.152 0.610 RESID 68 (E): CB 31.210 31.210 29.496 1.714 RESID 68 (E): H 8.427 8.427 7.812 0.615 RESID 69 (K): N 113.848 113.848 115.054 -1.206 RESID 69 (K): HA 4.414 4.414 4.754 -0.340 RESID 69 (K): C 176.510 176.510 175.997 0.513 RESID 69 (K): CA 54.675 54.675 55.486 -0.811 RESID 69 (K): CB 31.762 31.762 32.694 -0.932 RESID 69 (K): H 8.576 8.576 7.954 0.622 RESID 70 (E): N 119.980 119.980 120.719 -0.739 RESID 70 (E): HA 4.361 4.361 4.571 -0.210 RESID 70 (E): C 176.831 176.831 175.541 1.290 RESID 70 (E): CA 56.329 56.329 55.001 1.328 RESID 70 (E): CB 31.293 31.293 30.772 0.521 RESID 70 (E): H 6.994 6.994 7.786 -0.792 RESID 71 (T): N 110.696 110.696 108.927 1.769 RESID 71 (T): HA 4.270 4.270 4.927 -0.657 RESID 71 (T): C 174.812 174.812 175.698 -0.886 RESID 71 (T): CA 60.267 60.267 60.385 -0.118 RESID 71 (T): CB 71.497 71.497 71.865 -0.368 RESID 71 (T): H 8.675 8.675 8.054 0.621 RESID 72 (H): N 118.876 118.876 121.437 -2.561 RESID 72 (H): HA 3.584 3.584 4.096 -0.512 RESID 72 (H): C 175.802 175.802 176.926 -1.124 RESID 72 (H): CA 60.717 60.717 61.168 -0.451 RESID 72 (H): CB 28.284 28.284 29.887 -1.603 RESID 72 (H): H 9.171 9.171 8.840 0.331 RESID 73 (Q): N 115.563 115.563 118.468 -2.905 RESID 73 (Q): HA 3.769 3.769 4.063 -0.294 RESID 73 (Q): C 179.060 179.060 178.527 0.533 RESID 73 (Q): CA 58.743 58.743 59.189 -0.446 RESID 73 (Q): CB 27.793 27.793 28.228 -0.435 RESID 73 (Q): H 8.666 8.666 8.748 -0.082 RESID 74 (Q): N 119.687 119.687 118.917 0.770 RESID 74 (Q): HA 3.837 3.837 4.033 -0.196 RESID 74 (Q): C 179.309 179.309 178.562 0.747 RESID 74 (Q): CA 58.723 58.723 58.888 -0.165 RESID 74 (Q): CB 28.754 28.754 28.987 -0.233 RESID 74 (Q): H 7.614 7.614 7.906 -0.292 RESID 75 (V): N 120.633 120.633 117.233 3.400 RESID 75 (V): HA 3.324 3.324 3.756 -0.432 RESID 75 (V): C 178.031 178.031 177.592 0.439 RESID 75 (V): CA 67.423 67.423 65.647 1.776 RESID 75 (V): CB 31.069 31.069 30.572 0.497 RESID 75 (V): H 8.289 8.289 8.025 0.264 RESID 76 (V): N 118.966 118.966 121.814 -2.848 RESID 76 (V): HA 3.328 3.328 3.438 -0.110 RESID 76 (V): C 178.739 178.739 178.171 0.568 RESID 76 (V): CA 66.859 66.859 66.697 0.162 RESID 76 (V): CB 30.847 30.847 30.897 -0.050 RESID 76 (V): H 8.364 8.364 8.045 0.319 RESID 77 (S): N 115.158 115.158 115.797 -0.639 RESID 77 (S): HA 3.994 3.994 4.134 -0.140 RESID 77 (S): C 176.849 176.849 176.517 0.332 RESID 77 (S): CA 62.162 62.162 62.293 -0.131 RESID 77 (S): CB 62.232 62.232 62.667 -0.435 RESID 77 (S): H 7.871 7.871 8.413 -0.542 RESID 78 (R): N 121.310 121.310 121.007 0.303 RESID 78 (R): HA 3.922 3.922 4.045 -0.123 RESID 78 (R): C 179.309 179.309 178.666 0.643 RESID 78 (R): CA 58.749 58.749 58.911 -0.162 RESID 78 (R): CB 30.279 30.279 30.067 0.212 RESID 78 (R): H 7.469 7.469 7.328 0.141 RESID 79 (I): N 119.383 119.383 120.166 -0.783 RESID 79 (I): HA 3.403 3.403 3.713 -0.310 RESID 79 (I): C 178.364 178.364 178.794 -0.430 RESID 79 (I): CA 64.290 64.290 64.665 -0.375 RESID 79 (I): CB 37.224 37.224 37.652 -0.428 RESID 79 (I): H 7.759 7.759 8.166 -0.407 RESID 80 (R): N 119.497 119.497 118.857 0.640 RESID 80 (R): HA 3.978 3.978 4.207 -0.229 RESID 80 (R): C 177.544 177.544 177.429 0.115 RESID 80 (R): CA 58.730 58.730 56.994 1.736 RESID 80 (R): CB 29.828 29.828 29.073 0.755 RESID 80 (R): H 8.407 8.407 8.247 0.160 RESID 81 (A): N 118.814 118.814 119.927 -1.113 RESID 81 (A): HA 4.061 4.061 4.270 -0.209 RESID 81 (A): C 177.473 177.473 177.352 0.121 RESID 81 (A): CA 52.806 52.806 52.832 -0.026 RESID 81 (A): CB 18.604 18.604 18.963 -0.359 RESID 81 (A): H 7.392 7.392 7.415 -0.023 RESID 82 (A): N 121.771 121.771 121.112 0.659 RESID 82 (A): HA 4.310 4.310 4.325 -0.015 RESID 82 (A): C 177.384 177.384 177.044 0.340 RESID 82 (A): CA 51.604 51.604 52.018 -0.414 RESID 82 (A): CB 17.591 17.591 19.648 -2.058 RESID 82 (A): H 7.182 7.182 7.250 -0.068 RESID 83 (L): N 122.357 122.357 122.563 -0.206 RESID 83 (L): HA 3.991 3.991 4.121 -0.130 RESID 83 (L): C 177.366 177.366 178.001 -0.635 RESID 83 (L): CA 56.977 56.977 57.361 -0.384 RESID 83 (L): CB 40.986 40.986 42.338 -1.352 RESID 83 (L): H 8.171 8.171 8.739 -0.568 RESID 84 (N): N 114.897 114.897 113.224 1.673 RESID 84 (N): HA 4.618 4.618 4.697 -0.079 RESID 84 (N): C 173.651 173.651 173.998 -0.347 RESID 84 (N): CA 54.194 54.194 53.139 1.055 RESID 84 (N): CB 39.903 39.903 38.381 1.522 RESID 84 (N): H 8.565 8.565 8.362 0.203 RESID 85 (A): N 124.026 124.026 120.382 3.644 RESID 85 (A): HA 5.071 5.071 4.870 0.201 RESID 85 (A): C 175.751 175.751 174.988 0.763 RESID 85 (A): CA 52.110 52.110 51.696 0.414 RESID 85 (A): CB 21.156 21.156 21.870 -0.714 RESID 85 (A): H 7.808 7.808 7.498 0.310 RESID 86 (V): N 116.130 116.130 119.914 -3.784 RESID 86 (V): HA 4.592 4.592 4.410 0.182 RESID 86 (V): C 171.876 171.876 174.419 -2.543 RESID 86 (V): CA 59.748 59.748 60.163 -0.415 RESID 86 (V): CB 34.893 34.893 36.255 -1.362 RESID 86 (V): H 8.432 8.432 8.195 0.237 RESID 87 (R): N 124.913 124.913 126.595 -1.682 RESID 87 (R): HA 4.998 4.998 4.577 0.421 RESID 87 (R): C 175.316 175.316 175.035 0.281 RESID 87 (R): CA 53.991 53.991 55.452 -1.461 RESID 87 (R): CB 31.805 31.805 30.704 1.101 RESID 87 (R): H 8.255 8.255 8.616 -0.361 RESID 88 (L): N 125.141 125.141 125.378 -0.237 RESID 88 (L): HA 4.950 4.950 4.910 0.040 RESID 88 (L): C 173.836 173.836 174.901 -1.065 RESID 88 (L): CA 52.381 52.381 53.486 -1.105 RESID 88 (L): CB 43.952 43.952 44.587 -0.635 RESID 88 (L): H 9.041 9.041 8.989 0.052 RESID 89 (L): N 126.927 126.927 127.951 -1.024 RESID 89 (L): HA 5.177 5.177 5.032 0.145 RESID 89 (L): C 175.726 175.726 174.813 0.913 RESID 89 (L): CA 53.709 53.709 53.624 0.085 RESID 89 (L): CB 43.514 43.514 44.300 -0.786 RESID 89 (L): H 8.484 8.484 8.883 -0.399 RESID 90 (V): N 119.770 119.770 123.279 -3.509 RESID 90 (V): HA 5.438 5.438 5.297 0.141 RESID 90 (V): C 174.157 174.157 173.316 0.841 RESID 90 (V): CA 57.971 57.971 58.762 -0.791 RESID 90 (V): CB 36.856 36.856 35.397 1.459 RESID 90 (V): H 9.001 9.001 7.861 1.140 RESID 91 (V): N 112.698 112.698 120.632 -7.934 RESID 91 (V): HA 4.709 4.709 4.506 0.203 RESID 91 (V): C 173.993 173.993 173.986 0.007 RESID 91 (V): CA 58.983 58.983 59.541 -0.558 RESID 91 (V): CB 35.466 35.466 36.559 -1.093 RESID 91 (V): H 8.011 8.011 7.972 0.039 RESID 92 (D): N 127.066 127.066 128.946 -1.880 RESID 92 (D): HA 5.006 5.006 4.932 0.074 RESID 92 (D): CA 53.078 53.078 53.336 -0.258 RESID 92 (D): CB 39.764 39.764 40.565 -0.801 RESID 92 (D): H 7.878 7.878 8.787 -0.909 RESID 93 (P): HA 4.403 4.403 4.233 0.170 RESID 93 (P): CA 65.864 65.864 65.319 0.546 RESID 93 (P): CB 32.221 32.221 31.698 0.523 RESID 94 (E): N 119.504 119.504 116.450 3.054 RESID 94 (E): HA 4.050 4.050 4.061 -0.011 RESID 94 (E): C 179.182 179.182 178.653 0.529 RESID 94 (E): CA 59.218 59.218 59.436 -0.218 RESID 94 (E): CB 28.950 28.950 28.460 0.490 RESID 94 (E): H 8.156 8.156 8.853 -0.697 RESID 95 (T): N 120.651 120.651 116.884 3.767 RESID 95 (T): HA 3.751 3.751 4.109 -0.358 RESID 95 (T): C 175.888 175.888 176.099 -0.211 RESID 95 (T): CA 65.764 65.764 66.604 -0.840 RESID 95 (T): CB 67.338 67.338 68.611 -1.273 RESID 95 (T): H 8.315 8.315 7.574 0.741 RESID 96 (D): N 120.554 120.554 121.523 -0.969 RESID 96 (D): HA 4.233 4.233 4.291 -0.058 RESID 96 (D): C 178.275 178.275 178.060 0.215 RESID 96 (D): CA 56.221 56.221 57.575 -1.353 RESID 96 (D): CB 41.038 41.038 41.052 -0.014 RESID 96 (D): H 8.381 8.381 8.538 -0.157 RESID 97 (E): N 117.457 117.457 119.156 -1.699 RESID 97 (E): HA 3.865 3.865 3.958 -0.093 RESID 97 (E): C 178.790 178.790 178.884 -0.094 RESID 97 (E): CA 59.209 59.209 59.779 -0.570 RESID 97 (E): CB 29.046 29.046 29.470 -0.424 RESID 97 (E): H 7.727 7.727 8.002 -0.275 RESID 98 (Q): N 118.704 118.704 118.396 0.308 RESID 98 (Q): HA 3.974 3.974 4.159 -0.185 RESID 98 (Q): C 178.756 178.756 178.812 -0.056 RESID 98 (Q): CA 58.240 58.240 58.284 -0.044 RESID 98 (Q): CB 27.932 27.932 28.148 -0.216 RESID 98 (Q): H 7.733 7.733 7.659 0.074 RESID 99 (L): N 119.242 119.242 121.631 -2.389 RESID 99 (L): HA 3.914 3.914 3.796 0.118 RESID 99 (L): CA 57.719 57.719 57.507 0.212 RESID 99 (L): CB 39.883 39.883 41.530 -1.647 RESID 99 (L): H 8.494 8.494 8.254 0.240 RESID 100 (Q): N 118.689 118.689 117.189 1.500 RESID 100 (Q): HA 3.964 3.964 3.949 0.015 RESID 100 (Q): CA 58.634 58.634 58.846 -0.212 RESID 100 (Q): CB 27.718 27.718 28.420 -0.702 RESID 100 (Q): H 8.202 8.202 8.423 -0.221 RESID 101 (K): N 120.369 120.369 118.449 1.920 RESID 101 (K): HA 3.934 3.934 4.113 -0.179 RESID 101 (K): CA 58.742 58.742 58.276 0.466 RESID 101 (K): CB 31.861 31.861 32.334 -0.473 RESID 101 (K): H 7.783 7.783 7.556 0.227 RESID 102 (L): N 117.862 117.862 117.739 0.123 RESID 102 (L): HA 4.157 4.157 4.410 -0.253 RESID 102 (L): C 177.526 177.526 177.415 0.111 RESID 102 (L): CA 55.174 55.174 55.260 -0.086 RESID 102 (L): CB 42.966 42.966 43.316 -0.351 RESID 102 (L): H 7.512 7.512 7.348 0.164 RESID 103 (G): N 108.863 108.863 107.796 1.067 RESID 103 (G): C 174.353 174.353 172.849 1.504 RESID 103 (G): CA 45.565 45.565 44.657 0.908 RESID 103 (G): H 7.851 7.851 8.182 -0.331 RESID 104 (V): N 120.506 120.506 121.694 -1.188 RESID 104 (V): HA 3.852 3.852 4.309 -0.457 RESID 104 (V): CA 61.751 61.751 62.083 -0.332 RESID 104 (V): CB 32.824 32.824 31.341 1.483 RESID 104 (V): H 7.726 7.726 8.493 -0.767 RESID 105 (Q): N 124.776 124.776 128.158 -3.382 RESID 105 (Q): HA 4.107 4.107 4.497 -0.390 RESID 105 (Q): CA 55.170 55.170 54.873 0.296 RESID 105 (Q): CB 28.783 28.783 29.127 -0.344 RESID 105 (Q): H 8.245 8.245 8.280 -0.035 RESID 106 (V): HA 3.461 3.461 3.776 -0.315 RESID 106 (V): C 179.182 179.182 176.663 2.519 RESID 106 (V): CA 64.553 64.553 64.242 0.311 RESID 106 (V): CB 30.309 30.309 31.506 -1.197 RESID 106 (V): H 8.504 8.504 8.056 0.448 RESID 107 (R): HA 4.240 4.240 4.013 0.227 RESID 108 (E): HA 3.619 3.619 4.355 -0.736 RESID 108 (E): CA 59.746 59.746 56.955 2.791 RESID 108 (E): CB 29.234 29.234 31.223 -1.989 RESID 108 (E): H 8.690 8.690 7.850 0.840 RESID 110 (L): HA 4.042 4.042 4.408 -0.366 RESID 110 (L): CA 56.360 56.360 55.540 0.820 RESID 110 (L): CB 42.120 42.120 41.169 0.951 RESID 111 (L): N 116.974 116.974 117.248 -0.274 RESID 111 (L): HA 4.083 4.083 4.089 -0.006 RESID 111 (L): C 177.598 177.598 178.981 -1.383 RESID 111 (L): CA 55.628 55.628 56.424 -0.796 RESID 111 (L): CB 40.977 40.977 42.260 -1.282 RESID 111 (L): H 7.791 7.791 7.520 0.271 RESID 112 (R): N 119.231 119.231 117.397 1.834 RESID 112 (R): HA 4.152 4.152 4.362 -0.210 RESID 112 (R): C 176.246 176.246 176.416 -0.170 RESID 112 (R): CA 56.180 56.180 56.644 -0.464 RESID 112 (R): CB 30.340 30.340 31.404 -1.064 RESID 112 (R): H 7.528 7.528 7.859 -0.331 RESID 113 (A): N 123.896 123.896 121.824 2.072 RESID 113 (A): HA 4.139 4.139 4.536 -0.397 RESID 113 (A): C 177.783 177.783 174.685 3.098 RESID 113 (A): CA 52.649 52.649 51.862 0.787 RESID 113 (A): CB 18.618 18.618 21.318 -2.700 RESID 113 (A): H 7.954 7.954 7.486 0.468 RESID 114 (Q): N 118.555 118.555 120.765 -2.210 RESID 114 (Q): HA 4.159 4.159 4.397 -0.238 RESID 114 (Q): C 175.815 175.815 174.860 0.955 RESID 114 (Q): CA 55.551 55.551 54.450 1.101 RESID 114 (Q): CB 29.023 29.023 31.079 -2.056 RESID 114 (Q): H 8.121 8.121 8.506 -0.385 RESID 115 (E): N 121.589 121.589 122.856 -1.267 RESID 115 (E): HA 4.130 4.130 4.249 -0.119 RESID 115 (E): C 175.637 175.637 176.667 -1.030 RESID 115 (E): CA 55.779 55.779 56.812 -1.033 RESID 115 (E): CB 30.038 30.038 29.778 0.260 RESID 115 (E): H 8.164 8.164 8.545 -0.381 RESID 116 (A): N 126.435 126.435 127.248 -0.813 RESID 116 (A): HA 4.459 4.459 4.173 0.286 RESID 116 (A): CA 50.094 50.094 51.678 -1.584 RESID 116 (A): CB 17.622 17.622 18.041 -0.419 RESID 116 (A): H 8.266 8.266 8.197 0.069 RESID 117 (P): HA 4.304 4.304 4.358 -0.054 RESID 117 (P): C 177.580 177.580 177.862 -0.282 RESID 117 (P): CA 62.789 62.789 62.798 -0.009 RESID 117 (P): CB 31.812 31.812 32.276 -0.465 RESID 118 (G): N 109.304 109.304 114.089 -4.785 RESID 118 (G): C 173.872 173.872 173.931 -0.059 RESID 118 (G): CA 45.014 45.014 45.136 -0.122 RESID 118 (G): H 8.425 8.425 8.815 -0.390 RESID 119 (Q): N 120.070 120.070 120.454 -0.384 RESID 119 (Q): HA 4.214 4.214 4.552 -0.338 RESID 119 (Q): C 174.692 174.692 175.722 -1.030 RESID 119 (Q): CA 55.442 55.442 55.901 -0.459 RESID 119 (Q): CB 29.308 29.308 30.748 -1.440 RESID 119 (Q): H 8.081 8.081 7.969 0.112 N HA C CA CB H RESID 6 (D): -0.324 -0.124 ----- -0.873 -1.434 -0.080 RESID 7 (P): ----- -0.046 1.058 -1.094 -0.704 ----- RESID 8 (F): 3.157 -0.065 ----- -0.619 -4.170 0.384 RESID 9 (T): -5.830 -0.190 1.609 -1.529 -0.117 -0.606 RESID 10 (M): -3.394 0.246 -1.441 -5.298 ----- -1.141 RESID 11 (L): ----- 0.463 ----- -2.022 3.644 ----- RESID 12 (P): ----- 0.014 ----- -0.426 -0.848 ----- RESID 13 (R): -1.294 -0.262 -1.740 0.202 -0.306 0.250 RESID 14 (L): 0.490 0.573 -0.150 -1.225 0.502 -0.033 RESID 15 (C): 1.961 0.041 -0.788 -1.184 1.762 0.214 RESID 16 (C): -1.611 -0.391 -2.000 -1.195 -0.275 0.193 RESID 17 (L): -1.651 0.025 -0.930 1.394 0.571 0.121 RESID 18 (E): 2.197 0.054 -0.033 -0.262 -0.065 -0.194 RESID 19 (K): -4.969 -0.810 0.110 2.354 0.162 -0.516 RESID 20 (G): -2.119 ----- ----- 0.058 ----- -1.486 RESID 21 (P): ----- -0.127 0.310 -0.710 -0.085 ----- RESID 22 (N): -1.265 0.052 -0.137 -0.827 0.338 0.499 RESID 23 (G): -1.145 ----- 1.108 -1.429 ----- -0.303 RESID 24 (Y): -3.633 -0.543 0.839 3.161 0.287 0.518 RESID 25 (G): -2.062 ----- 0.101 0.017 ----- 0.170 RESID 26 (F): -6.240 -0.218 -1.620 0.144 -0.164 -0.827 RESID 27 (H): -2.021 -0.016 1.004 -0.525 0.149 -1.437 RESID 28 (L): -0.450 0.182 1.665 -0.133 -0.117 0.736 RESID 29 (H): -2.607 -0.449 -0.330 2.428 -0.736 0.116 RESID 30 (G): 0.155 ----- -0.864 -0.518 ----- -0.345 RESID 31 (E): -3.730 -0.027 -0.163 -1.466 1.402 0.468 RESID 32 (K): 3.081 -0.477 0.321 1.299 -0.641 0.026 RESID 33 (G): -0.648 ----- -0.852 -0.245 ----- 0.120 RESID 34 (K): -0.462 0.127 -0.215 -0.999 1.249 0.197 RESID 35 (L): 10.129 -0.361 1.004 0.367 -1.343 0.113 RESID 36 (G): 5.421 ----- 0.419 0.549 ----- 1.008 RESID 37 (Q): -0.353 -0.024 -0.757 -0.022 0.346 0.615 RESID 38 (Y): 0.266 0.087 0.495 -0.862 0.090 -0.187 RESID 39 (I): -1.604 -0.209 -0.882 -1.898 -1.027 0.467 RESID 40 (R): 0.376 -0.276 -0.548 0.069 -0.651 -0.114 RESID 41 (L): -1.101 -0.255 -0.821 0.046 -0.203 -0.547 RESID 42 (V): 3.190 -0.316 0.204 0.272 -0.417 0.500 RESID 43 (E): -0.767 -0.178 ----- 0.409 -0.934 -0.007 RESID 44 (P): ----- -0.187 1.391 -0.334 0.624 ----- RESID 45 (G): -1.815 ----- -0.335 0.491 ----- -0.295 RESID 46 (S): -1.215 -0.397 ----- 1.256 -0.871 -0.331 RESID 47 (P): ----- -0.143 1.697 0.779 0.616 ----- RESID 48 (A): -5.153 -0.262 -2.402 -0.076 1.934 0.004 RESID 49 (E): 2.448 -0.135 2.239 0.358 -0.070 -0.288 RESID 50 (K): 3.164 -0.203 -0.589 0.131 -0.299 0.655 RESID 51 (A): -2.262 -0.015 0.725 0.213 0.301 0.225 RESID 52 (G): -2.851 ----- 1.330 0.305 ----- 0.065 RESID 53 (L): -2.201 -0.799 -0.319 0.519 -0.843 -0.433 RESID 54 (L): -1.097 -0.299 0.504 0.597 -0.394 -0.261 RESID 55 (A): 0.066 -0.766 1.669 -0.032 -1.110 -0.047 RESID 56 (G): 0.148 ----- 0.401 -0.537 ----- 1.054 RESID 57 (D): -2.148 0.010 -0.331 -0.744 -0.106 0.087 RESID 58 (R): 0.106 -0.881 0.325 -0.409 0.018 0.467 RESID 59 (L): -1.783 -0.177 -0.896 -0.115 0.385 -0.870 RESID 60 (V): -1.473 -0.122 ----- -0.386 0.238 -0.300 RESID 61 (E): -5.874 0.130 1.526 -0.721 0.338 -0.752 RESID 62 (V): -5.488 -0.293 0.368 -0.264 -1.770 -0.562 RESID 63 (N): 2.963 -0.105 -0.840 -0.684 -1.617 0.402 RESID 64 (G): -1.113 ----- 0.063 -0.239 ----- 0.029 RESID 65 (E): -1.317 -0.016 -0.192 -0.096 -1.299 0.089 RESID 66 (N): -2.648 0.035 0.251 0.530 1.108 -0.081 RESID 67 (V): -2.308 -0.060 0.898 -1.286 -0.660 -0.592 RESID 68 (E): 0.965 -0.179 0.381 0.610 1.714 0.615 RESID 69 (K): -1.206 -0.340 0.513 -0.811 -0.932 0.622 RESID 70 (E): -0.739 -0.210 1.290 1.328 0.521 -0.792 RESID 71 (T): 1.769 -0.657 -0.886 -0.118 -0.368 0.621 RESID 72 (H): -2.561 -0.512 -1.124 -0.451 -1.603 0.331 RESID 73 (Q): -2.905 -0.294 0.533 -0.446 -0.435 -0.082 RESID 74 (Q): 0.770 -0.196 0.747 -0.165 -0.233 -0.292 RESID 75 (V): 3.400 -0.432 0.439 1.776 0.497 0.264 RESID 76 (V): -2.848 -0.110 0.568 0.162 -0.050 0.319 RESID 77 (S): -0.639 -0.140 0.332 -0.131 -0.435 -0.542 RESID 78 (R): 0.303 -0.123 0.643 -0.162 0.212 0.141 RESID 79 (I): -0.783 -0.310 -0.430 -0.375 -0.428 -0.407 RESID 80 (R): 0.640 -0.229 0.115 1.736 0.755 0.160 RESID 81 (A): -1.113 -0.209 0.121 -0.026 -0.359 -0.023 RESID 82 (A): 0.659 -0.015 0.340 -0.414 -2.058 -0.068 RESID 83 (L): -0.206 -0.130 -0.635 -0.384 -1.352 -0.568 RESID 84 (N): 1.673 -0.079 -0.347 1.055 1.522 0.203 RESID 85 (A): 3.644 0.201 0.763 0.414 -0.714 0.310 RESID 86 (V): -3.784 0.182 -2.543 -0.415 -1.362 0.237 RESID 87 (R): -1.682 0.421 0.281 -1.461 1.101 -0.361 RESID 88 (L): -0.237 0.040 -1.065 -1.105 -0.635 0.052 RESID 89 (L): -1.024 0.145 0.913 0.085 -0.786 -0.399 RESID 90 (V): -3.509 0.141 0.841 -0.791 1.459 1.140 RESID 91 (V): -7.934 0.203 0.007 -0.558 -1.093 0.039 RESID 92 (D): -1.880 0.074 ----- -0.258 -0.801 -0.909 RESID 93 (P): ----- 0.170 ----- 0.546 0.523 ----- RESID 94 (E): 3.054 -0.011 0.529 -0.218 0.490 -0.697 RESID 95 (T): 3.767 -0.358 -0.211 -0.840 -1.273 0.741 RESID 96 (D): -0.969 -0.058 0.215 -1.353 -0.014 -0.157 RESID 97 (E): -1.699 -0.093 -0.094 -0.570 -0.424 -0.275 RESID 98 (Q): 0.308 -0.185 -0.056 -0.044 -0.216 0.074 RESID 99 (L): -2.389 0.118 ----- 0.212 -1.647 0.240 RESID 100 (Q): 1.500 0.015 ----- -0.212 -0.702 -0.221 RESID 101 (K): 1.920 -0.179 ----- 0.466 -0.473 0.227 RESID 102 (L): 0.123 -0.253 0.111 -0.086 -0.351 0.164 RESID 103 (G): 1.067 ----- 1.504 0.908 ----- -0.331 RESID 104 (V): -1.188 -0.457 ----- -0.332 1.483 -0.767 RESID 105 (Q): -3.382 -0.390 ----- 0.296 -0.344 -0.035 RESID 106 (V): ----- -0.315 2.519 0.311 -1.197 0.448 RESID 107 (R): ----- 0.227 ----- ----- ----- ----- RESID 108 (E): ----- -0.736 ----- 2.791 -1.989 0.840 RESID 110 (L): ----- -0.366 ----- 0.820 0.951 ----- RESID 111 (L): -0.274 -0.006 -1.383 -0.796 -1.282 0.271 RESID 112 (R): 1.834 -0.210 -0.170 -0.464 -1.064 -0.331 RESID 113 (A): 2.072 -0.397 3.098 0.787 -2.700 0.468 RESID 114 (Q): -2.210 -0.238 0.955 1.101 -2.056 -0.385 RESID 115 (E): -1.267 -0.119 -1.030 -1.033 0.260 -0.381 RESID 116 (A): -0.813 0.286 ----- -1.584 -0.419 0.069 RESID 117 (P): ----- -0.054 -0.282 -0.009 -0.465 ----- RESID 118 (G): -4.785 ----- -0.059 -0.122 ----- -0.390 RESID 119 (Q): -0.384 -0.338 -1.030 -0.459 -1.440 0.112 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 102 Average Difference: 0.752 +/- 2.647 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 126 Average Difference: 0.102 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 95 Average Difference: -0.109 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 113 Average Difference: 0.128 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 100 Average Difference: 0.284 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 104 Average Difference: 0.022 +/- 0.493 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 123.501 -3.810 RESID 5 (I): HA 4.058 4.058 4.368 -0.310 RESID 5 (I): C 175.649 175.649 174.909 0.740 RESID 5 (I): CA 60.596 60.596 61.211 -0.615 RESID 5 (I): CB 38.674 38.674 39.775 -1.101 RESID 5 (I): H 8.370 8.370 8.153 0.217 RESID 6 (D): N 126.564 126.564 128.304 -1.740 RESID 6 (D): HA 4.690 4.690 4.900 -0.210 RESID 6 (D): CA 52.261 52.261 52.127 0.134 RESID 6 (D): CB 40.555 40.555 42.554 -1.999 RESID 6 (D): H 8.373 8.373 8.533 -0.160 RESID 7 (P): HA 4.160 4.160 4.210 -0.050 RESID 7 (P): C 176.417 176.417 175.999 0.418 RESID 7 (P): CA 63.051 63.051 63.767 -0.716 RESID 7 (P): CB 31.680 31.680 32.311 -0.631 RESID 8 (F): N 117.858 117.858 115.176 2.682 RESID 8 (F): HA 4.544 4.544 4.644 -0.100 RESID 8 (F): CA 57.253 57.253 57.830 -0.577 RESID 8 (F): CB 38.444 38.444 41.843 -3.400 RESID 8 (F): H 7.974 7.974 7.553 0.421 RESID 9 (T): N 112.459 112.459 118.937 -6.478 RESID 9 (T): HA 4.338 4.338 4.441 -0.103 RESID 9 (T): C 175.888 175.888 173.214 2.674 RESID 9 (T): CA 60.827 60.827 62.560 -1.734 RESID 9 (T): CB 69.387 69.387 70.057 -0.670 RESID 9 (T): H 7.927 7.927 8.695 -0.768 RESID 10 (M): N 121.338 121.338 123.895 -2.557 RESID 10 (M): HA 4.310 4.310 4.239 0.071 RESID 10 (M): C 174.386 174.386 174.469 -0.083 RESID 10 (M): CA 52.415 52.415 56.047 -3.632 RESID 10 (M): H 7.648 7.648 8.624 -0.976 RESID 11 (L): HA 4.690 4.690 4.917 -0.227 RESID 11 (L): CA 52.606 52.606 52.576 0.030 RESID 11 (L): CB 44.079 44.079 41.552 2.527 RESID 12 (P): HA 4.617 4.617 4.592 0.025 RESID 12 (P): CA 62.265 62.265 62.762 -0.497 RESID 12 (P): CB 31.826 31.826 32.770 -0.944 RESID 13 (R): N 118.005 118.005 121.180 -3.175 RESID 13 (R): HA 4.384 4.384 4.627 -0.243 RESID 13 (R): C 173.498 173.498 175.584 -2.086 RESID 13 (R): CA 54.675 54.675 53.334 1.341 RESID 13 (R): CB 32.565 32.565 32.514 0.051 RESID 13 (R): H 8.484 8.484 8.244 0.240 RESID 14 (L): N 124.897 124.897 126.180 -1.283 RESID 14 (L): HA 4.868 4.868 4.453 0.415 RESID 14 (L): C 176.144 176.144 176.201 -0.057 RESID 14 (L): CA 53.047 53.047 54.809 -1.762 RESID 14 (L): CB 42.957 42.957 42.096 0.861 RESID 14 (L): H 8.520 8.520 8.594 -0.074 RESID 15 (C): N 127.167 127.167 127.579 -0.412 RESID 15 (C): HA 4.591 4.591 4.559 0.032 RESID 15 (C): C 173.408 173.408 173.629 -0.221 RESID 15 (C): CA 57.454 57.454 58.129 -0.675 RESID 15 (C): CB 29.325 29.325 27.471 1.854 RESID 15 (C): H 9.247 9.247 9.152 0.095 RESID 16 (C): N 125.133 125.133 127.017 -1.884 RESID 16 (C): HA 4.736 4.736 5.318 -0.582 RESID 16 (C): C 172.784 172.784 174.323 -1.539 RESID 16 (C): CA 58.040 58.040 57.332 0.708 RESID 16 (C): CB 27.242 27.242 27.323 -0.081 RESID 16 (C): H 9.049 9.049 8.934 0.115 RESID 17 (L): N 124.624 124.624 129.250 -4.626 RESID 17 (L): HA 4.652 4.652 4.687 -0.035 RESID 17 (L): C 175.672 175.672 175.802 -0.130 RESID 17 (L): CA 55.224 55.224 53.838 1.386 RESID 17 (L): CB 44.042 44.042 43.894 0.148 RESID 17 (L): H 8.750 8.750 9.010 -0.260 RESID 18 (E): N 121.610 121.610 121.845 -0.235 RESID 18 (E): HA 4.760 4.760 4.605 0.155 RESID 18 (E): C 175.548 175.548 175.847 -0.299 RESID 18 (E): CA 54.861 54.861 55.187 -0.326 RESID 18 (E): CB 31.312 31.312 31.335 -0.023 RESID 18 (E): H 8.304 8.304 8.736 -0.432 RESID 19 (K): N 123.922 123.922 129.704 -5.782 RESID 19 (K): HA 3.110 3.110 3.996 -0.886 RESID 19 (K): C 176.635 176.635 176.474 0.161 RESID 19 (K): CA 58.488 58.488 56.782 1.706 RESID 19 (K): CB 32.325 32.325 32.429 -0.104 RESID 19 (K): H 8.131 8.131 8.664 -0.533 RESID 20 (G): N 112.282 112.282 114.543 -2.261 RESID 20 (G): CA 44.045 44.045 43.924 0.121 RESID 20 (G): H 6.955 6.955 8.782 -1.827 RESID 21 (P): HA 4.177 4.177 4.310 -0.133 RESID 21 (P): C 177.081 177.081 176.297 0.784 RESID 21 (P): CA 64.322 64.322 64.876 -0.554 RESID 21 (P): CB 31.581 31.581 31.699 -0.118 RESID 22 (N): N 114.637 114.637 116.055 -1.418 RESID 22 (N): HA 4.919 4.919 4.818 0.101 RESID 22 (N): C 175.102 175.102 175.550 -0.448 RESID 22 (N): CA 51.618 51.618 52.180 -0.562 RESID 22 (N): CB 38.930 38.930 38.081 0.849 RESID 22 (N): H 8.462 8.462 7.830 0.632 RESID 23 (G): N 107.193 107.193 108.541 -1.348 RESID 23 (G): C 174.932 174.932 173.699 1.233 RESID 23 (G): CA 44.426 44.426 45.889 -1.463 RESID 23 (G): H 7.499 7.499 7.729 -0.230 RESID 24 (Y): N 119.910 119.910 122.495 -2.585 RESID 24 (Y): HA 4.309 4.309 4.924 -0.615 RESID 24 (Y): C 177.188 177.188 175.912 1.276 RESID 24 (Y): CA 60.745 60.745 56.964 3.781 RESID 24 (Y): CB 40.447 40.447 40.891 -0.444 RESID 24 (Y): H 8.894 8.894 8.022 0.872 RESID 25 (G): N 104.016 104.016 106.134 -2.118 RESID 25 (G): C 173.020 173.020 172.831 0.189 RESID 25 (G): CA 45.521 45.521 45.243 0.278 RESID 25 (G): H 8.394 8.394 8.282 0.112 RESID 26 (F): N 110.891 110.891 117.369 -6.478 RESID 26 (F): HA 5.639 5.639 5.816 -0.177 RESID 26 (F): C 172.250 172.250 173.782 -1.532 RESID 26 (F): CA 54.106 54.106 54.063 0.042 RESID 26 (F): CB 41.690 41.690 42.019 -0.329 RESID 26 (F): H 6.711 6.711 7.431 -0.720 RESID 27 (H): N 118.261 118.261 119.631 -1.370 RESID 27 (H): HA 4.784 4.784 4.872 -0.088 RESID 27 (H): C 174.659 174.659 173.567 1.092 RESID 27 (H): CA 54.557 54.557 55.219 -0.662 RESID 27 (H): CB 32.844 32.844 33.400 -0.555 RESID 27 (H): H 7.964 7.964 9.225 -1.261 RESID 28 (L): N 125.694 125.694 125.622 0.072 RESID 28 (L): HA 5.485 5.485 5.435 0.050 RESID 28 (L): C 176.849 176.849 175.593 1.256 RESID 28 (L): CA 53.663 53.663 53.587 0.076 RESID 28 (L): CB 45.031 45.031 45.404 -0.373 RESID 28 (L): H 9.554 9.554 8.788 0.766 RESID 29 (H): N 119.263 119.263 121.592 -2.329 RESID 29 (H): HA 4.761 4.761 5.031 -0.270 RESID 29 (H): C 173.447 173.447 174.760 -1.313 RESID 29 (H): CA 55.791 55.791 53.843 1.948 RESID 29 (H): CB 32.836 32.836 32.667 0.169 RESID 29 (H): H 9.625 9.625 9.553 0.072 RESID 30 (G): N 110.254 110.254 109.421 0.833 RESID 30 (G): C 172.917 172.917 173.434 -0.517 RESID 30 (G): CA 43.983 43.983 43.850 0.133 RESID 30 (G): H 8.403 8.403 8.952 -0.549 RESID 31 (E): N 119.753 119.753 116.857 2.896 RESID 31 (E): HA 4.283 4.283 4.030 0.253 RESID 31 (E): C 175.939 175.939 175.413 0.526 RESID 31 (E): CA 54.431 54.431 57.670 -3.239 RESID 31 (E): CB 32.343 32.343 29.554 2.789 RESID 31 (E): H 9.060 9.060 8.256 0.804 RESID 32 (K): N 124.046 124.046 122.567 1.479 RESID 32 (K): HA 3.914 3.914 4.432 -0.518 RESID 32 (K): C 177.776 177.776 176.793 0.983 RESID 32 (K): CA 57.714 57.714 55.930 1.784 RESID 32 (K): CB 31.831 31.831 32.210 -0.379 RESID 32 (K): H 8.424 8.424 8.572 -0.148 RESID 33 (G): N 113.177 113.177 113.191 -0.014 RESID 33 (G): C 173.408 173.408 174.224 -0.816 RESID 33 (G): CA 45.033 45.033 45.236 -0.203 RESID 33 (G): H 8.856 8.856 8.780 0.076 RESID 34 (K): N 118.719 118.719 119.233 -0.514 RESID 34 (K): HA 4.640 4.640 4.711 -0.071 RESID 34 (K): C 176.528 176.528 176.201 0.327 RESID 34 (K): CA 54.557 54.557 55.549 -0.992 RESID 34 (K): CB 34.863 34.863 33.687 1.176 RESID 34 (K): H 7.790 7.790 7.630 0.160 RESID 35 (L): N 124.084 124.084 116.630 7.454 RESID 35 (L): HA 4.485 4.485 4.791 -0.306 RESID 35 (L): C 177.646 177.646 175.118 2.528 RESID 35 (L): CA 54.662 54.662 54.120 0.542 RESID 35 (L): CB 42.676 42.676 41.999 0.677 RESID 35 (L): H 8.759 8.759 8.677 0.082 RESID 36 (G): N 110.962 110.962 106.203 4.759 RESID 36 (G): C 173.070 173.070 172.384 0.686 RESID 36 (G): CA 44.526 44.526 44.621 -0.095 RESID 36 (G): H 8.533 8.533 7.617 0.916 RESID 37 (Q): N 117.136 117.136 119.832 -2.696 RESID 37 (Q): HA 4.489 4.489 4.728 -0.239 RESID 37 (Q): C 173.925 173.925 174.641 -0.716 RESID 37 (Q): CA 53.806 53.806 53.722 0.084 RESID 37 (Q): CB 31.843 31.843 30.799 1.044 RESID 37 (Q): H 8.885 8.885 8.371 0.514 RESID 38 (Y): N 119.053 119.053 119.912 -0.859 RESID 38 (Y): HA 5.195 5.195 5.136 0.059 RESID 38 (Y): C 176.110 176.110 175.343 0.767 RESID 38 (Y): CA 55.230 55.230 56.002 -0.772 RESID 38 (Y): CB 41.982 41.982 42.283 -0.301 RESID 38 (Y): H 8.719 8.719 9.055 -0.336 RESID 39 (I): N 120.624 120.624 122.641 -2.017 RESID 39 (I): HA 4.250 4.250 4.468 -0.218 RESID 39 (I): C 175.797 175.797 177.000 -1.203 RESID 39 (I): CA 60.231 60.231 62.206 -1.976 RESID 39 (I): CB 35.394 35.394 36.573 -1.179 RESID 39 (I): H 9.208 9.208 8.896 0.312 RESID 40 (R): N 130.372 130.372 128.857 1.515 RESID 40 (R): HA 4.087 4.087 4.438 -0.351 RESID 40 (R): C 174.846 174.846 175.745 -0.899 RESID 40 (R): CA 56.610 56.610 56.879 -0.269 RESID 40 (R): CB 31.315 31.315 31.956 -0.641 RESID 40 (R): H 9.240 9.240 9.456 -0.216 RESID 41 (L): N 116.642 116.642 119.012 -2.370 RESID 41 (L): HA 4.358 4.358 4.606 -0.248 RESID 41 (L): C 173.658 173.658 174.517 -0.859 RESID 41 (L): CA 54.685 54.685 55.336 -0.651 RESID 41 (L): CB 45.215 45.215 45.886 -0.671 RESID 41 (L): H 7.130 7.130 7.667 -0.537 RESID 42 (V): N 125.934 125.934 122.414 3.520 RESID 42 (V): HA 4.355 4.355 4.796 -0.441 RESID 42 (V): C 175.548 175.548 175.654 -0.106 RESID 42 (V): CA 61.253 61.253 60.446 0.807 RESID 42 (V): CB 33.223 33.223 33.492 -0.269 RESID 42 (V): H 8.731 8.731 8.200 0.531 RESID 43 (E): N 128.285 128.285 128.700 -0.415 RESID 43 (E): HA 4.321 4.321 4.555 -0.234 RESID 43 (E): CA 54.660 54.660 54.465 0.195 RESID 43 (E): CB 28.729 28.729 29.863 -1.134 RESID 43 (E): H 9.102 9.102 9.225 -0.123 RESID 44 (P): HA 4.440 4.440 4.586 -0.146 RESID 44 (P): C 178.222 178.222 177.516 0.706 RESID 44 (P): CA 63.298 63.298 63.230 0.068 RESID 44 (P): CB 31.388 31.388 31.289 0.099 RESID 45 (G): N 113.166 113.166 114.905 -1.739 RESID 45 (G): C 173.515 173.515 174.177 -0.662 RESID 45 (G): CA 45.525 45.525 45.091 0.434 RESID 45 (G): H 9.416 9.416 9.616 -0.200 RESID 46 (S): N 114.219 114.219 116.281 -2.062 RESID 46 (S): HA 4.670 4.670 5.106 -0.436 RESID 46 (S): CA 57.103 57.103 55.754 1.349 RESID 46 (S): CB 64.458 64.458 65.130 -0.672 RESID 46 (S): H 7.422 7.422 7.614 -0.192 RESID 47 (P): HA 4.287 4.287 4.349 -0.062 RESID 47 (P): C 179.487 179.487 177.437 2.050 RESID 47 (P): CA 65.337 65.337 64.990 0.346 RESID 47 (P): CB 32.339 32.339 31.653 0.686 RESID 48 (A): N 116.941 116.941 121.263 -4.322 RESID 48 (A): HA 3.808 3.808 4.071 -0.263 RESID 48 (A): C 177.063 177.063 179.574 -2.511 RESID 48 (A): CA 55.110 55.110 55.402 -0.292 RESID 48 (A): CB 20.174 20.174 18.256 1.918 RESID 48 (A): H 7.855 7.855 7.885 -0.030 RESID 49 (E): N 120.064 120.064 117.528 2.536 RESID 49 (E): HA 3.854 3.854 4.077 -0.223 RESID 49 (E): C 181.038 181.038 179.064 1.974 RESID 49 (E): CA 59.181 59.181 58.789 0.392 RESID 49 (E): CB 29.670 29.670 29.611 0.059 RESID 49 (E): H 7.732 7.732 7.827 -0.095 RESID 50 (K): N 120.570 120.570 119.364 1.206 RESID 50 (K): HA 3.924 3.924 4.144 -0.220 RESID 50 (K): C 177.580 177.580 178.461 -0.881 RESID 50 (K): CA 58.780 58.780 58.587 0.194 RESID 50 (K): CB 31.804 31.804 32.410 -0.605 RESID 50 (K): H 8.156 8.156 7.352 0.804 RESID 51 (A): N 117.482 117.482 118.805 -1.323 RESID 51 (A): HA 4.308 4.308 4.289 0.019 RESID 51 (A): C 177.509 177.509 177.591 -0.082 RESID 51 (A): CA 52.118 52.118 52.180 -0.062 RESID 51 (A): CB 20.195 20.195 19.558 0.637 RESID 51 (A): H 7.730 7.730 7.776 -0.046 RESID 52 (G): N 103.549 103.549 106.646 -3.097 RESID 52 (G): C 174.888 174.888 174.316 0.572 RESID 52 (G): CA 45.023 45.023 44.694 0.329 RESID 52 (G): H 7.513 7.513 7.510 0.003 RESID 53 (L): N 120.806 120.806 121.446 -0.640 RESID 53 (L): HA 3.856 3.856 4.251 -0.395 RESID 53 (L): C 174.692 174.692 175.481 -0.789 RESID 53 (L): CA 55.190 55.190 54.593 0.597 RESID 53 (L): CB 42.994 42.994 42.404 0.590 RESID 53 (L): H 7.420 7.420 8.327 -0.907 RESID 54 (L): N 122.726 122.726 125.717 -2.991 RESID 54 (L): HA 4.505 4.505 4.787 -0.282 RESID 54 (L): C 176.350 176.350 175.123 1.227 RESID 54 (L): CA 52.981 52.981 52.993 -0.012 RESID 54 (L): CB 45.564 45.564 46.595 -1.031 RESID 54 (L): H 8.546 8.546 8.553 -0.007 RESID 55 (A): N 122.735 122.735 128.359 -5.624 RESID 55 (A): HA 3.731 3.731 4.372 -0.641 RESID 55 (A): C 179.077 179.077 177.211 1.866 RESID 55 (A): CA 53.000 53.000 53.518 -0.518 RESID 55 (A): CB 17.068 17.068 17.974 -0.906 RESID 55 (A): H 8.551 8.551 8.672 -0.121 RESID 56 (G): N 112.553 112.553 113.448 -0.895 RESID 56 (G): C 174.638 174.638 174.710 -0.072 RESID 56 (G): CA 44.481 44.481 45.020 -0.539 RESID 56 (G): H 9.450 9.450 8.405 1.045 RESID 57 (D): N 121.912 121.912 123.911 -1.999 RESID 57 (D): HA 4.547 4.547 4.651 -0.104 RESID 57 (D): C 174.539 174.539 174.828 -0.289 RESID 57 (D): CA 55.157 55.157 55.721 -0.564 RESID 57 (D): CB 41.484 41.484 41.480 0.004 RESID 57 (D): H 7.948 7.948 8.099 -0.151 RESID 58 (R): N 122.512 122.512 123.387 -0.875 RESID 58 (R): HA 3.981 3.981 4.751 -0.770 RESID 58 (R): C 175.512 175.512 175.338 0.174 RESID 58 (R): CA 55.169 55.169 55.798 -0.629 RESID 58 (R): CB 32.435 32.435 32.126 0.310 RESID 58 (R): H 8.570 8.570 8.820 -0.250 RESID 59 (L): N 126.506 126.506 128.199 -1.693 RESID 59 (L): HA 4.059 4.059 4.253 -0.194 RESID 59 (L): C 174.420 174.420 175.137 -0.717 RESID 59 (L): CA 55.179 55.179 55.342 -0.163 RESID 59 (L): CB 42.475 42.475 42.007 0.468 RESID 59 (L): H 7.917 7.917 8.752 -0.835 RESID 60 (V): N 124.914 124.914 127.559 -2.645 RESID 60 (V): HA 3.910 3.910 4.131 -0.221 RESID 60 (V): CA 63.788 63.788 64.947 -1.159 RESID 60 (V): CB 32.805 32.805 32.906 -0.101 RESID 60 (V): H 8.781 8.781 9.132 -0.351 RESID 61 (E): N 112.868 112.868 118.401 -5.533 RESID 61 (E): HA 5.212 5.212 5.180 0.032 RESID 61 (E): C 175.717 175.717 174.234 1.483 RESID 61 (E): CA 54.186 54.186 54.903 -0.717 RESID 61 (E): CB 34.458 34.458 34.024 0.434 RESID 61 (E): H 7.332 7.332 8.068 -0.736 RESID 62 (V): N 118.357 118.357 123.535 -5.178 RESID 62 (V): HA 4.322 4.322 4.655 -0.333 RESID 62 (V): C 175.495 175.495 175.810 -0.315 RESID 62 (V): CA 60.750 60.750 60.697 0.053 RESID 62 (V): CB 33.376 33.376 33.533 -0.157 RESID 62 (V): H 8.342 8.342 8.840 -0.498 RESID 63 (N): N 129.063 129.063 127.011 2.052 RESID 63 (N): HA 4.179 4.179 4.341 -0.162 RESID 63 (N): C 175.051 175.051 175.411 -0.360 RESID 63 (N): CA 53.644 53.644 54.465 -0.821 RESID 63 (N): CB 36.328 36.328 37.142 -0.814 RESID 63 (N): H 9.830 9.830 9.648 0.182 RESID 64 (G): N 103.346 103.346 101.772 1.574 RESID 64 (G): C 173.276 173.276 173.564 -0.288 RESID 64 (G): CA 45.043 45.043 44.994 0.049 RESID 64 (G): H 9.222 9.222 9.141 0.081 RESID 65 (E): N 119.230 119.230 120.385 -1.155 RESID 65 (E): HA 4.489 4.489 4.534 -0.045 RESID 65 (E): C 174.745 174.745 174.755 -0.010 RESID 65 (E): CA 53.691 53.691 53.315 0.376 RESID 65 (E): CB 30.802 30.802 32.556 -1.754 RESID 65 (E): H 7.553 7.553 7.458 0.095 RESID 66 (N): N 123.478 123.478 125.473 -1.995 RESID 66 (N): HA 4.688 4.688 4.738 -0.050 RESID 66 (N): C 176.144 176.144 175.803 0.341 RESID 66 (N): CA 55.224 55.224 54.060 1.164 RESID 66 (N): CB 39.589 39.589 38.676 0.913 RESID 66 (N): H 8.865 8.865 8.906 -0.041 RESID 67 (V): N 117.695 117.695 118.177 -0.482 RESID 67 (V): HA 4.503 4.503 4.808 -0.305 RESID 67 (V): C 177.475 177.475 176.766 0.709 RESID 67 (V): CA 59.756 59.756 61.076 -1.320 RESID 67 (V): CB 31.321 31.321 32.516 -1.195 RESID 67 (V): H 8.210 8.210 8.844 -0.634 RESID 68 (E): N 122.899 122.899 122.339 0.560 RESID 68 (E): HA 3.921 3.921 4.172 -0.251 RESID 68 (E): C 177.348 177.348 176.499 0.849 RESID 68 (E): CA 59.762 59.762 59.037 0.725 RESID 68 (E): CB 31.210 31.210 29.804 1.406 RESID 68 (E): H 8.427 8.427 8.250 0.177 RESID 69 (K): N 113.848 113.848 115.169 -1.321 RESID 69 (K): HA 4.414 4.414 4.927 -0.513 RESID 69 (K): C 176.510 176.510 175.972 0.538 RESID 69 (K): CA 54.675 54.675 54.189 0.486 RESID 69 (K): CB 31.762 31.762 31.934 -0.172 RESID 69 (K): H 8.576 8.576 8.046 0.530 RESID 70 (E): N 119.980 119.980 119.584 0.396 RESID 70 (E): HA 4.361 4.361 4.658 -0.297 RESID 70 (E): C 176.831 176.831 176.802 0.029 RESID 70 (E): CA 56.329 56.329 54.906 1.423 RESID 70 (E): CB 31.293 31.293 31.405 -0.112 RESID 70 (E): H 6.994 6.994 7.349 -0.355 RESID 71 (T): N 110.696 110.696 113.535 -2.839 RESID 71 (T): HA 4.270 4.270 4.430 -0.160 RESID 71 (T): C 174.812 174.812 175.403 -0.591 RESID 71 (T): CA 60.267 60.267 60.220 0.047 RESID 71 (T): CB 71.497 71.497 71.657 -0.160 RESID 71 (T): H 8.675 8.675 8.985 -0.310 RESID 72 (H): N 118.876 118.876 121.976 -3.100 RESID 72 (H): HA 3.584 3.584 4.186 -0.602 RESID 72 (H): C 175.802 175.802 177.186 -1.384 RESID 72 (H): CA 60.717 60.717 61.433 -0.716 RESID 72 (H): CB 28.284 28.284 30.120 -1.836 RESID 72 (H): H 9.171 9.171 8.886 0.285 RESID 73 (Q): N 115.563 115.563 117.670 -2.107 RESID 73 (Q): HA 3.769 3.769 4.047 -0.278 RESID 73 (Q): C 179.060 179.060 178.603 0.457 RESID 73 (Q): CA 58.743 58.743 59.385 -0.642 RESID 73 (Q): CB 27.793 27.793 28.318 -0.525 RESID 73 (Q): H 8.666 8.666 8.787 -0.121 RESID 74 (Q): N 119.687 119.687 119.444 0.243 RESID 74 (Q): HA 3.837 3.837 4.026 -0.189 RESID 74 (Q): C 179.309 179.309 178.790 0.519 RESID 74 (Q): CA 58.723 58.723 58.894 -0.171 RESID 74 (Q): CB 28.754 28.754 28.849 -0.096 RESID 74 (Q): H 7.614 7.614 7.734 -0.120 RESID 75 (V): N 120.633 120.633 119.583 1.050 RESID 75 (V): HA 3.324 3.324 3.618 -0.294 RESID 75 (V): C 178.031 178.031 177.820 0.211 RESID 75 (V): CA 67.423 67.423 66.521 0.902 RESID 75 (V): CB 31.069 31.069 31.731 -0.662 RESID 75 (V): H 8.289 8.289 7.997 0.292 RESID 76 (V): N 118.966 118.966 116.737 2.229 RESID 76 (V): HA 3.328 3.328 3.498 -0.170 RESID 76 (V): C 178.739 178.739 177.687 1.052 RESID 76 (V): CA 66.859 66.859 66.492 0.367 RESID 76 (V): CB 30.847 30.847 31.130 -0.283 RESID 76 (V): H 8.364 8.364 8.095 0.269 RESID 77 (S): N 115.158 115.158 115.866 -0.708 RESID 77 (S): HA 3.994 3.994 4.121 -0.127 RESID 77 (S): C 176.849 176.849 176.534 0.315 RESID 77 (S): CA 62.162 62.162 62.141 0.021 RESID 77 (S): CB 62.232 62.232 63.025 -0.793 RESID 77 (S): H 7.871 7.871 8.226 -0.355 RESID 78 (R): N 121.310 121.310 120.431 0.879 RESID 78 (R): HA 3.922 3.922 4.046 -0.124 RESID 78 (R): C 179.309 179.309 178.852 0.457 RESID 78 (R): CA 58.749 58.749 58.938 -0.189 RESID 78 (R): CB 30.279 30.279 30.147 0.132 RESID 78 (R): H 7.469 7.469 7.395 0.074 RESID 79 (I): N 119.383 119.383 119.152 0.231 RESID 79 (I): HA 3.403 3.403 3.886 -0.483 RESID 79 (I): C 178.364 178.364 178.633 -0.269 RESID 79 (I): CA 64.290 64.290 64.440 -0.150 RESID 79 (I): CB 37.224 37.224 37.837 -0.613 RESID 79 (I): H 7.759 7.759 7.883 -0.124 RESID 80 (R): N 119.497 119.497 118.413 1.084 RESID 80 (R): HA 3.978 3.978 4.204 -0.226 RESID 80 (R): C 177.544 177.544 177.091 0.453 RESID 80 (R): CA 58.730 58.730 57.256 1.474 RESID 80 (R): CB 29.828 29.828 29.482 0.346 RESID 80 (R): H 8.407 8.407 7.961 0.446 RESID 81 (A): N 118.814 118.814 119.965 -1.151 RESID 81 (A): HA 4.061 4.061 4.329 -0.268 RESID 81 (A): C 177.473 177.473 177.448 0.025 RESID 81 (A): CA 52.806 52.806 52.373 0.433 RESID 81 (A): CB 18.604 18.604 19.086 -0.482 RESID 81 (A): H 7.392 7.392 7.459 -0.067 RESID 82 (A): N 121.771 121.771 121.215 0.556 RESID 82 (A): HA 4.310 4.310 4.195 0.115 RESID 82 (A): C 177.384 177.384 177.196 0.188 RESID 82 (A): CA 51.604 51.604 52.654 -1.050 RESID 82 (A): CB 17.591 17.591 19.351 -1.760 RESID 82 (A): H 7.182 7.182 7.114 0.068 RESID 83 (L): N 122.357 122.357 123.938 -1.581 RESID 83 (L): HA 3.991 3.991 4.144 -0.153 RESID 83 (L): C 177.366 177.366 178.552 -1.186 RESID 83 (L): CA 56.977 56.977 57.476 -0.499 RESID 83 (L): CB 40.986 40.986 42.062 -1.077 RESID 83 (L): H 8.171 8.171 8.776 -0.605 RESID 84 (N): N 114.897 114.897 114.098 0.799 RESID 84 (N): HA 4.618 4.618 4.733 -0.115 RESID 84 (N): C 173.651 173.651 174.089 -0.438 RESID 84 (N): CA 54.194 54.194 53.409 0.785 RESID 84 (N): CB 39.903 39.903 38.706 1.197 RESID 84 (N): H 8.565 8.565 8.462 0.103 RESID 85 (A): N 124.026 124.026 120.792 3.234 RESID 85 (A): HA 5.071 5.071 5.110 -0.039 RESID 85 (A): C 175.751 175.751 174.958 0.793 RESID 85 (A): CA 52.110 52.110 51.230 0.881 RESID 85 (A): CB 21.156 21.156 21.896 -0.740 RESID 85 (A): H 7.808 7.808 7.383 0.425 RESID 86 (V): N 116.130 116.130 119.953 -3.823 RESID 86 (V): HA 4.592 4.592 4.463 0.129 RESID 86 (V): C 171.876 171.876 174.142 -2.266 RESID 86 (V): CA 59.748 59.748 59.397 0.351 RESID 86 (V): CB 34.893 34.893 35.845 -0.952 RESID 86 (V): H 8.432 8.432 8.725 -0.293 RESID 87 (R): N 124.913 124.913 127.192 -2.279 RESID 87 (R): HA 4.998 4.998 4.759 0.239 RESID 87 (R): C 175.316 175.316 174.961 0.355 RESID 87 (R): CA 53.991 53.991 54.979 -0.988 RESID 87 (R): CB 31.805 31.805 31.148 0.657 RESID 87 (R): H 8.255 8.255 8.653 -0.398 RESID 88 (L): N 125.141 125.141 125.411 -0.270 RESID 88 (L): HA 4.950 4.950 4.990 -0.040 RESID 88 (L): C 173.836 173.836 175.040 -1.204 RESID 88 (L): CA 52.381 52.381 53.352 -0.971 RESID 88 (L): CB 43.952 43.952 44.534 -0.582 RESID 88 (L): H 9.041 9.041 9.037 0.004 RESID 89 (L): N 126.927 126.927 127.653 -0.726 RESID 89 (L): HA 5.177 5.177 4.946 0.231 RESID 89 (L): C 175.726 175.726 174.949 0.777 RESID 89 (L): CA 53.709 53.709 53.487 0.222 RESID 89 (L): CB 43.514 43.514 43.765 -0.251 RESID 89 (L): H 8.484 8.484 8.785 -0.301 RESID 90 (V): N 119.770 119.770 121.116 -1.346 RESID 90 (V): HA 5.438 5.438 5.331 0.107 RESID 90 (V): C 174.157 174.157 173.563 0.594 RESID 90 (V): CA 57.971 57.971 59.057 -1.086 RESID 90 (V): CB 36.856 36.856 35.769 1.087 RESID 90 (V): H 9.001 9.001 7.874 1.127 RESID 91 (V): N 112.698 112.698 120.155 -7.457 RESID 91 (V): HA 4.709 4.709 4.476 0.233 RESID 91 (V): C 173.993 173.993 173.774 0.219 RESID 91 (V): CA 58.983 58.983 59.704 -0.721 RESID 91 (V): CB 35.466 35.466 35.939 -0.473 RESID 91 (V): H 8.011 8.011 8.614 -0.603 RESID 92 (D): N 127.066 127.066 128.503 -1.437 RESID 92 (D): HA 5.006 5.006 4.773 0.233 RESID 92 (D): CA 53.078 53.078 52.591 0.487 RESID 92 (D): CB 39.764 39.764 41.779 -2.015 RESID 92 (D): H 7.878 7.878 8.705 -0.827 RESID 93 (P): HA 4.403 4.403 4.237 0.166 RESID 93 (P): CA 65.864 65.864 64.984 0.880 RESID 93 (P): CB 32.221 32.221 31.926 0.295 RESID 94 (E): N 119.504 119.504 115.819 3.685 RESID 94 (E): HA 4.050 4.050 4.041 0.009 RESID 94 (E): C 179.182 179.182 178.353 0.829 RESID 94 (E): CA 59.218 59.218 59.761 -0.543 RESID 94 (E): CB 28.950 28.950 28.810 0.140 RESID 94 (E): H 8.156 8.156 8.701 -0.545 RESID 95 (T): N 120.651 120.651 116.016 4.635 RESID 95 (T): HA 3.751 3.751 4.098 -0.347 RESID 95 (T): C 175.888 175.888 176.094 -0.206 RESID 95 (T): CA 65.764 65.764 66.549 -0.785 RESID 95 (T): CB 67.338 67.338 68.438 -1.099 RESID 95 (T): H 8.315 8.315 8.710 -0.395 RESID 96 (D): N 120.554 120.554 122.902 -2.348 RESID 96 (D): HA 4.233 4.233 4.266 -0.033 RESID 96 (D): C 178.275 178.275 177.928 0.347 RESID 96 (D): CA 56.221 56.221 57.977 -1.756 RESID 96 (D): CB 41.038 41.038 40.718 0.320 RESID 96 (D): H 8.381 8.381 8.698 -0.317 RESID 97 (E): N 117.457 117.457 118.818 -1.361 RESID 97 (E): HA 3.865 3.865 3.931 -0.066 RESID 97 (E): C 178.790 178.790 179.037 -0.247 RESID 97 (E): CA 59.209 59.209 59.452 -0.243 RESID 97 (E): CB 29.046 29.046 29.595 -0.549 RESID 97 (E): H 7.727 7.727 7.985 -0.258 RESID 98 (Q): N 118.704 118.704 118.485 0.219 RESID 98 (Q): HA 3.974 3.974 4.076 -0.102 RESID 98 (Q): C 178.756 178.756 178.766 -0.010 RESID 98 (Q): CA 58.240 58.240 58.508 -0.268 RESID 98 (Q): CB 27.932 27.932 28.843 -0.911 RESID 98 (Q): H 7.733 7.733 7.396 0.337 RESID 99 (L): N 119.242 119.242 120.096 -0.854 RESID 99 (L): HA 3.914 3.914 3.818 0.096 RESID 99 (L): CA 57.719 57.719 57.849 -0.130 RESID 99 (L): CB 39.883 39.883 41.388 -1.505 RESID 99 (L): H 8.494 8.494 8.405 0.089 RESID 100 (Q): N 118.689 118.689 117.759 0.930 RESID 100 (Q): HA 3.964 3.964 4.140 -0.176 RESID 100 (Q): CA 58.634 58.634 58.394 0.240 RESID 100 (Q): CB 27.718 27.718 28.203 -0.485 RESID 100 (Q): H 8.202 8.202 8.544 -0.342 RESID 101 (K): N 120.369 120.369 120.260 0.109 RESID 101 (K): HA 3.934 3.934 4.137 -0.203 RESID 101 (K): CA 58.742 58.742 58.158 0.584 RESID 101 (K): CB 31.861 31.861 31.724 0.137 RESID 101 (K): H 7.783 7.783 7.680 0.103 RESID 102 (L): N 117.862 117.862 117.344 0.518 RESID 102 (L): HA 4.157 4.157 4.346 -0.189 RESID 102 (L): C 177.526 177.526 177.311 0.215 RESID 102 (L): CA 55.174 55.174 54.856 0.318 RESID 102 (L): CB 42.966 42.966 41.422 1.544 RESID 102 (L): H 7.512 7.512 7.240 0.272 RESID 103 (G): N 108.863 108.863 106.300 2.563 RESID 103 (G): C 174.353 174.353 174.416 -0.063 RESID 103 (G): CA 45.565 45.565 45.095 0.470 RESID 103 (G): H 7.851 7.851 7.462 0.389 RESID 104 (V): N 120.506 120.506 120.863 -0.357 RESID 104 (V): HA 3.852 3.852 4.074 -0.222 RESID 104 (V): CA 61.751 61.751 61.966 -0.215 RESID 104 (V): CB 32.824 32.824 32.673 0.151 RESID 104 (V): H 7.726 7.726 7.840 -0.114 RESID 105 (Q): N 124.776 124.776 125.208 -0.432 RESID 105 (Q): HA 4.107 4.107 4.613 -0.506 RESID 105 (Q): CA 55.170 55.170 54.398 0.772 RESID 105 (Q): CB 28.783 28.783 29.226 -0.443 RESID 105 (Q): H 8.245 8.245 8.736 -0.491 RESID 106 (V): HA 3.461 3.461 3.811 -0.349 RESID 106 (V): C 179.182 179.182 176.753 2.429 RESID 106 (V): CA 64.553 64.553 64.662 -0.109 RESID 106 (V): CB 30.309 30.309 31.999 -1.690 RESID 106 (V): H 8.504 8.504 8.697 -0.193 RESID 107 (R): HA 4.240 4.240 4.070 0.170 RESID 108 (E): HA 3.619 3.619 4.273 -0.654 RESID 108 (E): CA 59.746 59.746 57.225 2.521 RESID 108 (E): CB 29.234 29.234 30.257 -1.023 RESID 108 (E): H 8.690 8.690 7.629 1.061 RESID 110 (L): HA 4.042 4.042 4.297 -0.255 RESID 110 (L): CA 56.360 56.360 57.115 -0.755 RESID 110 (L): CB 42.120 42.120 42.191 -0.070 RESID 111 (L): N 116.974 116.974 118.650 -1.676 RESID 111 (L): HA 4.083 4.083 4.070 0.013 RESID 111 (L): C 177.598 177.598 178.448 -0.850 RESID 111 (L): CA 55.628 55.628 56.773 -1.145 RESID 111 (L): CB 40.977 40.977 41.190 -0.213 RESID 111 (L): H 7.791 7.791 7.583 0.208 RESID 112 (R): N 119.231 119.231 119.765 -0.534 RESID 112 (R): HA 4.152 4.152 3.991 0.161 RESID 112 (R): C 176.246 176.246 177.633 -1.387 RESID 112 (R): CA 56.180 56.180 58.977 -2.797 RESID 112 (R): CB 30.340 30.340 30.028 0.312 RESID 112 (R): H 7.528 7.528 7.384 0.144 RESID 113 (A): N 123.896 123.896 121.179 2.717 RESID 113 (A): HA 4.139 4.139 4.194 -0.055 RESID 113 (A): C 177.783 177.783 177.621 0.162 RESID 113 (A): CA 52.649 52.649 53.508 -0.860 RESID 113 (A): CB 18.618 18.618 18.882 -0.264 RESID 113 (A): H 7.954 7.954 8.088 -0.134 RESID 114 (Q): N 118.555 118.555 119.151 -0.596 RESID 114 (Q): HA 4.159 4.159 4.296 -0.137 RESID 114 (Q): C 175.815 175.815 175.233 0.582 RESID 114 (Q): CA 55.551 55.551 55.021 0.530 RESID 114 (Q): CB 29.023 29.023 29.153 -0.130 RESID 114 (Q): H 8.121 8.121 7.639 0.482 RESID 115 (E): N 121.589 121.589 124.637 -3.048 RESID 115 (E): HA 4.130 4.130 4.601 -0.471 RESID 115 (E): C 175.637 175.637 175.665 -0.028 RESID 115 (E): CA 55.779 55.779 55.138 0.641 RESID 115 (E): CB 30.038 30.038 31.478 -1.440 RESID 115 (E): H 8.164 8.164 8.591 -0.427 RESID 116 (A): N 126.435 126.435 124.644 1.791 RESID 116 (A): HA 4.459 4.459 4.709 -0.250 RESID 116 (A): CA 50.094 50.094 49.459 0.635 RESID 116 (A): CB 17.622 17.622 19.213 -1.591 RESID 116 (A): H 8.266 8.266 8.258 0.008 RESID 117 (P): HA 4.304 4.304 4.340 -0.036 RESID 117 (P): C 177.580 177.580 176.971 0.609 RESID 117 (P): CA 62.789 62.789 62.811 -0.022 RESID 117 (P): CB 31.812 31.812 32.263 -0.451 RESID 118 (G): N 109.304 109.304 111.845 -2.541 RESID 118 (G): C 173.872 173.872 174.447 -0.575 RESID 118 (G): CA 45.014 45.014 44.763 0.251 RESID 118 (G): H 8.425 8.425 8.435 -0.010 RESID 119 (Q): N 120.070 120.070 124.330 -4.260 RESID 119 (Q): HA 4.214 4.214 4.415 -0.201 RESID 119 (Q): C 174.692 174.692 174.991 -0.299 RESID 119 (Q): CA 55.442 55.442 55.130 0.312 RESID 119 (Q): CB 29.308 29.308 27.603 1.705 RESID 119 (Q): H 8.081 8.081 8.871 -0.790 N HA C CA CB H RESID 6 (D): -1.740 -0.210 ----- 0.134 -1.999 -0.160 RESID 7 (P): ----- -0.050 0.418 -0.716 -0.631 ----- RESID 8 (F): 2.682 -0.100 ----- -0.577 -3.400 0.421 RESID 9 (T): -6.478 -0.103 2.674 -1.734 -0.670 -0.768 RESID 10 (M): -2.557 0.071 -0.083 -3.632 ----- -0.976 RESID 11 (L): ----- -0.227 ----- 0.030 2.527 ----- RESID 12 (P): ----- 0.025 ----- -0.497 -0.944 ----- RESID 13 (R): -3.175 -0.243 -2.086 1.341 0.051 0.240 RESID 14 (L): -1.283 0.415 -0.057 -1.762 0.861 -0.074 RESID 15 (C): -0.412 0.032 -0.221 -0.675 1.854 0.095 RESID 16 (C): -1.884 -0.582 -1.539 0.708 -0.081 0.115 RESID 17 (L): -4.626 -0.035 -0.130 1.386 0.148 -0.260 RESID 18 (E): -0.235 0.155 -0.299 -0.326 -0.023 -0.432 RESID 19 (K): -5.782 -0.886 0.161 1.706 -0.104 -0.533 RESID 20 (G): -2.261 ----- ----- 0.121 ----- -1.827 RESID 21 (P): ----- -0.133 0.784 -0.554 -0.118 ----- RESID 22 (N): -1.418 0.101 -0.448 -0.562 0.849 0.632 RESID 23 (G): -1.348 ----- 1.233 -1.463 ----- -0.230 RESID 24 (Y): -2.585 -0.615 1.276 3.781 -0.444 0.872 RESID 25 (G): -2.118 ----- 0.189 0.278 ----- 0.112 RESID 26 (F): -6.478 -0.177 -1.532 0.042 -0.329 -0.720 RESID 27 (H): -1.370 -0.088 1.092 -0.662 -0.555 -1.261 RESID 28 (L): 0.072 0.050 1.256 0.076 -0.373 0.766 RESID 29 (H): -2.329 -0.270 -1.313 1.948 0.169 0.072 RESID 30 (G): 0.833 ----- -0.517 0.133 ----- -0.549 RESID 31 (E): 2.896 0.253 0.526 -3.239 2.789 0.804 RESID 32 (K): 1.479 -0.518 0.983 1.784 -0.379 -0.148 RESID 33 (G): -0.014 ----- -0.816 -0.203 ----- 0.076 RESID 34 (K): -0.514 -0.071 0.327 -0.992 1.176 0.160 RESID 35 (L): 7.454 -0.306 2.528 0.542 0.677 0.082 RESID 36 (G): 4.759 ----- 0.686 -0.095 ----- 0.916 RESID 37 (Q): -2.696 -0.239 -0.716 0.084 1.044 0.514 RESID 38 (Y): -0.859 0.059 0.767 -0.772 -0.301 -0.336 RESID 39 (I): -2.017 -0.218 -1.203 -1.976 -1.179 0.312 RESID 40 (R): 1.515 -0.351 -0.899 -0.269 -0.641 -0.216 RESID 41 (L): -2.370 -0.248 -0.859 -0.651 -0.671 -0.537 RESID 42 (V): 3.520 -0.441 -0.106 0.807 -0.269 0.531 RESID 43 (E): -0.415 -0.234 ----- 0.195 -1.134 -0.123 RESID 44 (P): ----- -0.146 0.706 0.068 0.099 ----- RESID 45 (G): -1.739 ----- -0.662 0.434 ----- -0.200 RESID 46 (S): -2.062 -0.436 ----- 1.349 -0.672 -0.192 RESID 47 (P): ----- -0.062 2.050 0.346 0.686 ----- RESID 48 (A): -4.322 -0.263 -2.511 -0.292 1.918 -0.030 RESID 49 (E): 2.536 -0.223 1.974 0.392 0.059 -0.095 RESID 50 (K): 1.206 -0.220 -0.881 0.194 -0.605 0.804 RESID 51 (A): -1.323 0.019 -0.082 -0.062 0.637 -0.046 RESID 52 (G): -3.097 ----- 0.572 0.329 ----- 0.003 RESID 53 (L): -0.640 -0.395 -0.789 0.597 0.590 -0.907 RESID 54 (L): -2.991 -0.282 1.227 -0.012 -1.031 -0.007 RESID 55 (A): -5.624 -0.641 1.866 -0.518 -0.906 -0.121 RESID 56 (G): -0.895 ----- -0.072 -0.539 ----- 1.045 RESID 57 (D): -1.999 -0.104 -0.289 -0.564 0.004 -0.151 RESID 58 (R): -0.875 -0.770 0.174 -0.629 0.310 -0.250 RESID 59 (L): -1.693 -0.194 -0.717 -0.163 0.468 -0.835 RESID 60 (V): -2.645 -0.221 ----- -1.159 -0.101 -0.351 RESID 61 (E): -5.533 0.032 1.483 -0.717 0.434 -0.736 RESID 62 (V): -5.178 -0.333 -0.315 0.053 -0.157 -0.498 RESID 63 (N): 2.052 -0.162 -0.360 -0.821 -0.814 0.182 RESID 64 (G): 1.574 ----- -0.288 0.049 ----- 0.081 RESID 65 (E): -1.155 -0.045 -0.010 0.376 -1.754 0.095 RESID 66 (N): -1.995 -0.050 0.341 1.164 0.913 -0.041 RESID 67 (V): -0.482 -0.305 0.709 -1.320 -1.195 -0.634 RESID 68 (E): 0.560 -0.251 0.849 0.725 1.406 0.177 RESID 69 (K): -1.321 -0.513 0.538 0.486 -0.172 0.530 RESID 70 (E): 0.396 -0.297 0.029 1.423 -0.112 -0.355 RESID 71 (T): -2.839 -0.160 -0.591 0.047 -0.160 -0.310 RESID 72 (H): -3.100 -0.602 -1.384 -0.716 -1.836 0.285 RESID 73 (Q): -2.107 -0.278 0.457 -0.642 -0.525 -0.121 RESID 74 (Q): 0.243 -0.189 0.519 -0.171 -0.096 -0.120 RESID 75 (V): 1.050 -0.294 0.211 0.902 -0.662 0.292 RESID 76 (V): 2.229 -0.170 1.052 0.367 -0.283 0.269 RESID 77 (S): -0.708 -0.127 0.315 0.021 -0.793 -0.355 RESID 78 (R): 0.879 -0.124 0.457 -0.189 0.132 0.074 RESID 79 (I): 0.231 -0.483 -0.269 -0.150 -0.613 -0.124 RESID 80 (R): 1.084 -0.226 0.453 1.474 0.346 0.446 RESID 81 (A): -1.151 -0.268 0.025 0.433 -0.482 -0.067 RESID 82 (A): 0.556 0.115 0.188 -1.050 -1.760 0.068 RESID 83 (L): -1.581 -0.153 -1.186 -0.499 -1.077 -0.605 RESID 84 (N): 0.799 -0.115 -0.438 0.785 1.197 0.103 RESID 85 (A): 3.234 -0.039 0.793 0.881 -0.740 0.425 RESID 86 (V): -3.823 0.129 -2.266 0.351 -0.952 -0.293 RESID 87 (R): -2.279 0.239 0.355 -0.988 0.657 -0.398 RESID 88 (L): -0.270 -0.040 -1.204 -0.971 -0.582 0.004 RESID 89 (L): -0.726 0.231 0.777 0.222 -0.251 -0.301 RESID 90 (V): -1.346 0.107 0.594 -1.086 1.087 1.127 RESID 91 (V): -7.457 0.233 0.219 -0.721 -0.473 -0.603 RESID 92 (D): -1.437 0.233 ----- 0.487 -2.015 -0.827 RESID 93 (P): ----- 0.166 ----- 0.880 0.295 ----- RESID 94 (E): 3.685 0.009 0.829 -0.543 0.140 -0.545 RESID 95 (T): 4.635 -0.347 -0.206 -0.785 -1.099 -0.395 RESID 96 (D): -2.348 -0.033 0.347 -1.756 0.320 -0.317 RESID 97 (E): -1.361 -0.066 -0.247 -0.243 -0.549 -0.258 RESID 98 (Q): 0.219 -0.102 -0.010 -0.268 -0.911 0.337 RESID 99 (L): -0.854 0.096 ----- -0.130 -1.505 0.089 RESID 100 (Q): 0.930 -0.176 ----- 0.240 -0.485 -0.342 RESID 101 (K): 0.109 -0.203 ----- 0.584 0.137 0.103 RESID 102 (L): 0.518 -0.189 0.215 0.318 1.544 0.272 RESID 103 (G): 2.563 ----- -0.063 0.470 ----- 0.389 RESID 104 (V): -0.357 -0.222 ----- -0.215 0.151 -0.114 RESID 105 (Q): -0.432 -0.506 ----- 0.772 -0.443 -0.491 RESID 106 (V): ----- -0.349 2.429 -0.109 -1.690 -0.193 RESID 107 (R): ----- 0.170 ----- ----- ----- ----- RESID 108 (E): ----- -0.654 ----- 2.521 -1.023 1.061 RESID 110 (L): ----- -0.255 ----- -0.755 -0.070 ----- RESID 111 (L): -1.676 0.013 -0.850 -1.145 -0.213 0.208 RESID 112 (R): -0.534 0.161 -1.387 -2.797 0.312 0.144 RESID 113 (A): 2.717 -0.055 0.162 -0.860 -0.264 -0.134 RESID 114 (Q): -0.596 -0.137 0.582 0.530 -0.130 0.482 RESID 115 (E): -3.048 -0.471 -0.028 0.641 -1.440 -0.427 RESID 116 (A): 1.791 -0.250 ----- 0.635 -1.591 0.008 RESID 117 (P): ----- -0.036 0.609 -0.022 -0.451 ----- RESID 118 (G): -2.541 ----- -0.575 0.251 ----- -0.010 RESID 119 (Q): -4.260 -0.201 -0.299 0.312 1.705 -0.790 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 102 Average Difference: 0.904 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 126 Average Difference: 0.113 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 95 Average Difference: -0.094 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 113 Average Difference: 0.074 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 0.999 ppm Count: 100 Average Difference: 0.203 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 104 Average Difference: 0.064 +/- 0.493 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 122.519 -2.828 RESID 5 (I): HA 4.058 4.058 4.304 -0.246 RESID 5 (I): C 175.649 175.649 175.023 0.626 RESID 5 (I): CA 60.596 60.596 61.270 -0.674 RESID 5 (I): CB 38.674 38.674 39.764 -1.090 RESID 5 (I): H 8.370 8.370 8.172 0.198 RESID 6 (D): N 126.564 126.564 127.842 -1.278 RESID 6 (D): HA 4.690 4.690 4.894 -0.204 RESID 6 (D): CA 52.261 52.261 51.360 0.901 RESID 6 (D): CB 40.555 40.555 43.217 -2.662 RESID 6 (D): H 8.373 8.373 8.517 -0.144 RESID 7 (P): HA 4.160 4.160 4.226 -0.066 RESID 7 (P): C 176.417 176.417 176.398 0.019 RESID 7 (P): CA 63.051 63.051 63.725 -0.674 RESID 7 (P): CB 31.680 31.680 32.266 -0.586 RESID 8 (F): N 117.858 117.858 116.034 1.824 RESID 8 (F): HA 4.544 4.544 4.635 -0.091 RESID 8 (F): CA 57.253 57.253 58.144 -0.891 RESID 8 (F): CB 38.444 38.444 41.182 -2.738 RESID 8 (F): H 7.974 7.974 7.561 0.413 RESID 9 (T): N 112.459 112.459 116.494 -4.035 RESID 9 (T): HA 4.338 4.338 4.558 -0.220 RESID 9 (T): C 175.888 175.888 173.910 1.978 RESID 9 (T): CA 60.827 60.827 61.481 -0.654 RESID 9 (T): CB 69.387 69.387 70.281 -0.894 RESID 9 (T): H 7.927 7.927 8.238 -0.311 RESID 10 (M): N 121.338 121.338 120.615 0.723 RESID 10 (M): HA 4.310 4.310 4.159 0.151 RESID 10 (M): C 174.386 174.386 174.834 -0.448 RESID 10 (M): CA 52.415 52.415 55.759 -3.344 RESID 10 (M): H 7.648 7.648 8.543 -0.895 RESID 11 (L): HA 4.690 4.690 4.564 0.126 RESID 11 (L): CA 52.606 52.606 53.235 -0.629 RESID 11 (L): CB 44.079 44.079 40.956 3.123 RESID 12 (P): HA 4.617 4.617 4.454 0.163 RESID 12 (P): CA 62.265 62.265 62.739 -0.474 RESID 12 (P): CB 31.826 31.826 32.620 -0.794 RESID 13 (R): N 118.005 118.005 120.519 -2.514 RESID 13 (R): HA 4.384 4.384 4.587 -0.203 RESID 13 (R): C 173.498 173.498 175.390 -1.892 RESID 13 (R): CA 54.675 54.675 54.544 0.131 RESID 13 (R): CB 32.565 32.565 33.111 -0.546 RESID 13 (R): H 8.484 8.484 8.251 0.233 RESID 14 (L): N 124.897 124.897 125.823 -0.926 RESID 14 (L): HA 4.868 4.868 4.343 0.525 RESID 14 (L): C 176.144 176.144 175.904 0.240 RESID 14 (L): CA 53.047 53.047 54.948 -1.901 RESID 14 (L): CB 42.957 42.957 42.218 0.739 RESID 14 (L): H 8.520 8.520 8.554 -0.034 RESID 15 (C): N 127.167 127.167 127.717 -0.550 RESID 15 (C): HA 4.591 4.591 4.746 -0.155 RESID 15 (C): C 173.408 173.408 173.474 -0.066 RESID 15 (C): CA 57.454 57.454 57.676 -0.222 RESID 15 (C): CB 29.325 29.325 28.848 0.477 RESID 15 (C): H 9.247 9.247 9.061 0.186 RESID 16 (C): N 125.133 125.133 126.710 -1.577 RESID 16 (C): HA 4.736 4.736 5.414 -0.678 RESID 16 (C): C 172.784 172.784 173.825 -1.041 RESID 16 (C): CA 58.040 58.040 57.914 0.126 RESID 16 (C): CB 27.242 27.242 28.524 -1.282 RESID 16 (C): H 9.049 9.049 9.021 0.028 RESID 17 (L): N 124.624 124.624 123.597 1.027 RESID 17 (L): HA 4.652 4.652 4.993 -0.341 RESID 17 (L): C 175.672 175.672 174.753 0.919 RESID 17 (L): CA 55.224 55.224 53.423 1.801 RESID 17 (L): CB 44.042 44.042 44.682 -0.640 RESID 17 (L): H 8.750 8.750 8.797 -0.047 RESID 18 (E): N 121.610 121.610 119.726 1.884 RESID 18 (E): HA 4.760 4.760 4.739 0.021 RESID 18 (E): C 175.548 175.548 175.844 -0.296 RESID 18 (E): CA 54.861 54.861 55.475 -0.614 RESID 18 (E): CB 31.312 31.312 31.514 -0.202 RESID 18 (E): H 8.304 8.304 8.664 -0.360 RESID 19 (K): N 123.922 123.922 124.677 -0.755 RESID 19 (K): HA 3.110 3.110 3.659 -0.549 RESID 19 (K): C 176.635 176.635 176.462 0.173 RESID 19 (K): CA 58.488 58.488 55.467 3.021 RESID 19 (K): CB 32.325 32.325 32.724 -0.399 RESID 19 (K): H 8.131 8.131 8.526 -0.395 RESID 20 (G): N 112.282 112.282 114.442 -2.160 RESID 20 (G): CA 44.045 44.045 43.977 0.068 RESID 20 (G): H 6.955 6.955 8.576 -1.621 RESID 21 (P): HA 4.177 4.177 4.305 -0.128 RESID 21 (P): C 177.081 177.081 176.581 0.500 RESID 21 (P): CA 64.322 64.322 64.441 -0.119 RESID 21 (P): CB 31.581 31.581 31.823 -0.242 RESID 22 (N): N 114.637 114.637 114.995 -0.358 RESID 22 (N): HA 4.919 4.919 4.760 0.159 RESID 22 (N): C 175.102 175.102 175.067 0.035 RESID 22 (N): CA 51.618 51.618 52.414 -0.796 RESID 22 (N): CB 38.930 38.930 38.479 0.451 RESID 22 (N): H 8.462 8.462 8.223 0.239 RESID 23 (G): N 107.193 107.193 108.853 -1.660 RESID 23 (G): C 174.932 174.932 174.329 0.603 RESID 23 (G): CA 44.426 44.426 45.205 -0.779 RESID 23 (G): H 7.499 7.499 7.539 -0.040 RESID 24 (Y): N 119.910 119.910 123.914 -4.004 RESID 24 (Y): HA 4.309 4.309 4.797 -0.488 RESID 24 (Y): C 177.188 177.188 176.788 0.400 RESID 24 (Y): CA 60.745 60.745 58.632 2.113 RESID 24 (Y): CB 40.447 40.447 39.674 0.773 RESID 24 (Y): H 8.894 8.894 8.600 0.294 RESID 25 (G): N 104.016 104.016 105.010 -0.994 RESID 25 (G): C 173.020 173.020 172.791 0.229 RESID 25 (G): CA 45.521 45.521 45.138 0.383 RESID 25 (G): H 8.394 8.394 8.401 -0.007 RESID 26 (F): N 110.891 110.891 116.871 -5.980 RESID 26 (F): HA 5.639 5.639 5.702 -0.063 RESID 26 (F): C 172.250 172.250 173.165 -0.915 RESID 26 (F): CA 54.106 54.106 54.340 -0.234 RESID 26 (F): CB 41.690 41.690 42.314 -0.624 RESID 26 (F): H 6.711 6.711 7.484 -0.773 RESID 27 (H): N 118.261 118.261 117.633 0.628 RESID 27 (H): HA 4.784 4.784 4.746 0.038 RESID 27 (H): C 174.659 174.659 173.689 0.970 RESID 27 (H): CA 54.557 54.557 55.028 -0.471 RESID 27 (H): CB 32.844 32.844 33.376 -0.532 RESID 27 (H): H 7.964 7.964 9.285 -1.321 RESID 28 (L): N 125.694 125.694 123.539 2.155 RESID 28 (L): HA 5.485 5.485 5.208 0.277 RESID 28 (L): C 176.849 176.849 175.923 0.926 RESID 28 (L): CA 53.663 53.663 53.827 -0.164 RESID 28 (L): CB 45.031 45.031 45.487 -0.456 RESID 28 (L): H 9.554 9.554 8.643 0.911 RESID 29 (H): N 119.263 119.263 121.081 -1.818 RESID 29 (H): HA 4.761 4.761 5.038 -0.277 RESID 29 (H): C 173.447 173.447 174.318 -0.871 RESID 29 (H): CA 55.791 55.791 54.564 1.227 RESID 29 (H): CB 32.836 32.836 32.974 -0.138 RESID 29 (H): H 9.625 9.625 9.617 0.008 RESID 30 (G): N 110.254 110.254 109.406 0.848 RESID 30 (G): C 172.917 172.917 173.716 -0.799 RESID 30 (G): CA 43.983 43.983 43.792 0.191 RESID 30 (G): H 8.403 8.403 8.796 -0.393 RESID 31 (E): N 119.753 119.753 117.342 2.411 RESID 31 (E): HA 4.283 4.283 4.040 0.243 RESID 31 (E): C 175.939 175.939 175.460 0.479 RESID 31 (E): CA 54.431 54.431 57.669 -3.238 RESID 31 (E): CB 32.343 32.343 29.245 3.098 RESID 31 (E): H 9.060 9.060 8.308 0.752 RESID 32 (K): N 124.046 124.046 121.702 2.344 RESID 32 (K): HA 3.914 3.914 4.491 -0.577 RESID 32 (K): C 177.776 177.776 176.869 0.907 RESID 32 (K): CA 57.714 57.714 55.547 2.167 RESID 32 (K): CB 31.831 31.831 33.123 -1.292 RESID 32 (K): H 8.424 8.424 8.398 0.026 RESID 33 (G): N 113.177 113.177 112.112 1.065 RESID 33 (G): C 173.408 173.408 174.645 -1.237 RESID 33 (G): CA 45.033 45.033 45.403 -0.370 RESID 33 (G): H 8.856 8.856 8.554 0.302 RESID 34 (K): N 118.719 118.719 119.826 -1.107 RESID 34 (K): HA 4.640 4.640 4.439 0.201 RESID 34 (K): C 176.528 176.528 176.533 -0.005 RESID 34 (K): CA 54.557 54.557 55.615 -1.058 RESID 34 (K): CB 34.863 34.863 33.131 1.732 RESID 34 (K): H 7.790 7.790 7.840 -0.050 RESID 35 (L): N 124.084 124.084 114.499 9.585 RESID 35 (L): HA 4.485 4.485 4.814 -0.329 RESID 35 (L): C 177.646 177.646 175.576 2.070 RESID 35 (L): CA 54.662 54.662 53.997 0.665 RESID 35 (L): CB 42.676 42.676 42.245 0.431 RESID 35 (L): H 8.759 8.759 8.738 0.021 RESID 36 (G): N 110.962 110.962 105.756 5.206 RESID 36 (G): C 173.070 173.070 172.569 0.501 RESID 36 (G): CA 44.526 44.526 44.198 0.328 RESID 36 (G): H 8.533 8.533 7.496 1.037 RESID 37 (Q): N 117.136 117.136 118.600 -1.464 RESID 37 (Q): HA 4.489 4.489 4.540 -0.051 RESID 37 (Q): C 173.925 173.925 174.672 -0.747 RESID 37 (Q): CA 53.806 53.806 53.572 0.234 RESID 37 (Q): CB 31.843 31.843 31.343 0.499 RESID 37 (Q): H 8.885 8.885 8.107 0.778 RESID 38 (Y): N 119.053 119.053 119.200 -0.147 RESID 38 (Y): HA 5.195 5.195 5.195 0.000 RESID 38 (Y): C 176.110 176.110 175.565 0.545 RESID 38 (Y): CA 55.230 55.230 55.866 -0.636 RESID 38 (Y): CB 41.982 41.982 41.962 0.020 RESID 38 (Y): H 8.719 8.719 9.183 -0.464 RESID 39 (I): N 120.624 120.624 121.940 -1.316 RESID 39 (I): HA 4.250 4.250 4.443 -0.193 RESID 39 (I): C 175.797 175.797 176.663 -0.866 RESID 39 (I): CA 60.231 60.231 62.105 -1.873 RESID 39 (I): CB 35.394 35.394 36.546 -1.152 RESID 39 (I): H 9.208 9.208 8.879 0.329 RESID 40 (R): N 130.372 130.372 128.482 1.890 RESID 40 (R): HA 4.087 4.087 4.360 -0.273 RESID 40 (R): C 174.846 174.846 175.802 -0.956 RESID 40 (R): CA 56.610 56.610 55.980 0.630 RESID 40 (R): CB 31.315 31.315 32.230 -0.915 RESID 40 (R): H 9.240 9.240 9.189 0.051 RESID 41 (L): N 116.642 116.642 118.075 -1.433 RESID 41 (L): HA 4.358 4.358 4.629 -0.271 RESID 41 (L): C 173.658 173.658 174.386 -0.728 RESID 41 (L): CA 54.685 54.685 55.419 -0.734 RESID 41 (L): CB 45.215 45.215 45.528 -0.313 RESID 41 (L): H 7.130 7.130 7.708 -0.578 RESID 42 (V): N 125.934 125.934 123.687 2.247 RESID 42 (V): HA 4.355 4.355 4.798 -0.443 RESID 42 (V): C 175.548 175.548 175.118 0.430 RESID 42 (V): CA 61.253 61.253 60.739 0.514 RESID 42 (V): CB 33.223 33.223 34.028 -0.805 RESID 42 (V): H 8.731 8.731 8.399 0.332 RESID 43 (E): N 128.285 128.285 128.402 -0.117 RESID 43 (E): HA 4.321 4.321 4.535 -0.214 RESID 43 (E): CA 54.660 54.660 54.240 0.419 RESID 43 (E): CB 28.729 28.729 29.606 -0.877 RESID 43 (E): H 9.102 9.102 8.981 0.121 RESID 44 (P): HA 4.440 4.440 4.340 0.100 RESID 44 (P): C 178.222 178.222 177.933 0.289 RESID 44 (P): CA 63.298 63.298 63.463 -0.165 RESID 44 (P): CB 31.388 31.388 31.272 0.116 RESID 45 (G): N 113.166 113.166 114.320 -1.154 RESID 45 (G): C 173.515 173.515 174.359 -0.844 RESID 45 (G): CA 45.525 45.525 45.139 0.386 RESID 45 (G): H 9.416 9.416 9.559 -0.143 RESID 46 (S): N 114.219 114.219 117.059 -2.840 RESID 46 (S): HA 4.670 4.670 4.854 -0.184 RESID 46 (S): CA 57.103 57.103 56.648 0.455 RESID 46 (S): CB 64.458 64.458 64.450 0.008 RESID 46 (S): H 7.422 7.422 7.635 -0.213 RESID 47 (P): HA 4.287 4.287 4.310 -0.023 RESID 47 (P): C 179.487 179.487 177.597 1.890 RESID 47 (P): CA 65.337 65.337 64.947 0.390 RESID 47 (P): CB 32.339 32.339 31.526 0.813 RESID 48 (A): N 116.941 116.941 120.838 -3.897 RESID 48 (A): HA 3.808 3.808 3.970 -0.162 RESID 48 (A): C 177.063 177.063 179.136 -2.073 RESID 48 (A): CA 55.110 55.110 54.982 0.128 RESID 48 (A): CB 20.174 20.174 18.300 1.874 RESID 48 (A): H 7.855 7.855 7.831 0.024 RESID 49 (E): N 120.064 120.064 116.922 3.142 RESID 49 (E): HA 3.854 3.854 4.094 -0.240 RESID 49 (E): C 181.038 181.038 178.522 2.516 RESID 49 (E): CA 59.181 59.181 58.888 0.293 RESID 49 (E): CB 29.670 29.670 29.675 -0.005 RESID 49 (E): H 7.732 7.732 7.857 -0.125 RESID 50 (K): N 120.570 120.570 118.623 1.947 RESID 50 (K): HA 3.924 3.924 4.129 -0.205 RESID 50 (K): C 177.580 177.580 177.975 -0.395 RESID 50 (K): CA 58.780 58.780 58.612 0.168 RESID 50 (K): CB 31.804 31.804 32.214 -0.410 RESID 50 (K): H 8.156 8.156 7.365 0.791 RESID 51 (A): N 117.482 117.482 118.167 -0.685 RESID 51 (A): HA 4.308 4.308 4.311 -0.003 RESID 51 (A): C 177.509 177.509 177.556 -0.047 RESID 51 (A): CA 52.118 52.118 52.646 -0.528 RESID 51 (A): CB 20.195 20.195 19.441 0.754 RESID 51 (A): H 7.730 7.730 7.246 0.484 RESID 52 (G): N 103.549 103.549 105.715 -2.166 RESID 52 (G): C 174.888 174.888 174.339 0.549 RESID 52 (G): CA 45.023 45.023 44.690 0.333 RESID 52 (G): H 7.513 7.513 7.528 -0.015 RESID 53 (L): N 120.806 120.806 122.395 -1.589 RESID 53 (L): HA 3.856 3.856 4.344 -0.488 RESID 53 (L): C 174.692 174.692 175.462 -0.770 RESID 53 (L): CA 55.190 55.190 55.205 -0.015 RESID 53 (L): CB 42.994 42.994 42.685 0.309 RESID 53 (L): H 7.420 7.420 7.795 -0.375 RESID 54 (L): N 122.726 122.726 122.664 0.062 RESID 54 (L): HA 4.505 4.505 4.770 -0.265 RESID 54 (L): C 176.350 176.350 175.138 1.212 RESID 54 (L): CA 52.981 52.981 53.637 -0.656 RESID 54 (L): CB 45.564 45.564 46.419 -0.855 RESID 54 (L): H 8.546 8.546 7.929 0.617 RESID 55 (A): N 122.735 122.735 126.697 -3.962 RESID 55 (A): HA 3.731 3.731 4.268 -0.537 RESID 55 (A): C 179.077 179.077 177.276 1.801 RESID 55 (A): CA 53.000 53.000 53.654 -0.654 RESID 55 (A): CB 17.068 17.068 17.972 -0.904 RESID 55 (A): H 8.551 8.551 8.686 -0.135 RESID 56 (G): N 112.553 112.553 112.379 0.174 RESID 56 (G): C 174.638 174.638 174.306 0.332 RESID 56 (G): CA 44.481 44.481 45.041 -0.560 RESID 56 (G): H 9.450 9.450 8.287 1.163 RESID 57 (D): N 121.912 121.912 124.676 -2.764 RESID 57 (D): HA 4.547 4.547 4.514 0.033 RESID 57 (D): C 174.539 174.539 174.866 -0.327 RESID 57 (D): CA 55.157 55.157 56.176 -1.019 RESID 57 (D): CB 41.484 41.484 41.513 -0.029 RESID 57 (D): H 7.948 7.948 8.161 -0.213 RESID 58 (R): N 122.512 122.512 123.444 -0.932 RESID 58 (R): HA 3.981 3.981 4.753 -0.772 RESID 58 (R): C 175.512 175.512 175.176 0.336 RESID 58 (R): CA 55.169 55.169 55.832 -0.663 RESID 58 (R): CB 32.435 32.435 31.831 0.604 RESID 58 (R): H 8.570 8.570 8.770 -0.200 RESID 59 (L): N 126.506 126.506 129.539 -3.033 RESID 59 (L): HA 4.059 4.059 4.429 -0.370 RESID 59 (L): C 174.420 174.420 175.799 -1.379 RESID 59 (L): CA 55.179 55.179 54.936 0.243 RESID 59 (L): CB 42.475 42.475 42.405 0.070 RESID 59 (L): H 7.917 7.917 8.867 -0.950 RESID 60 (V): N 124.914 124.914 121.649 3.265 RESID 60 (V): HA 3.910 3.910 4.334 -0.424 RESID 60 (V): CA 63.788 63.788 62.001 1.787 RESID 60 (V): CB 32.805 32.805 32.820 -0.015 RESID 60 (V): H 8.781 8.781 9.027 -0.246 RESID 61 (E): N 112.868 112.868 120.161 -7.293 RESID 61 (E): HA 5.212 5.212 5.004 0.208 RESID 61 (E): C 175.717 175.717 174.096 1.621 RESID 61 (E): CA 54.186 54.186 55.342 -1.156 RESID 61 (E): CB 34.458 34.458 34.252 0.206 RESID 61 (E): H 7.332 7.332 7.980 -0.648 RESID 62 (V): N 118.357 118.357 123.332 -4.975 RESID 62 (V): HA 4.322 4.322 4.619 -0.297 RESID 62 (V): C 175.495 175.495 175.500 -0.005 RESID 62 (V): CA 60.750 60.750 61.149 -0.399 RESID 62 (V): CB 33.376 33.376 34.245 -0.869 RESID 62 (V): H 8.342 8.342 8.834 -0.492 RESID 63 (N): N 129.063 129.063 128.239 0.824 RESID 63 (N): HA 4.179 4.179 4.331 -0.152 RESID 63 (N): C 175.051 175.051 175.217 -0.166 RESID 63 (N): CA 53.644 53.644 54.365 -0.721 RESID 63 (N): CB 36.328 36.328 36.497 -0.169 RESID 63 (N): H 9.830 9.830 9.447 0.383 RESID 64 (G): N 103.346 103.346 103.880 -0.534 RESID 64 (G): C 173.276 173.276 173.325 -0.049 RESID 64 (G): CA 45.043 45.043 45.035 0.008 RESID 64 (G): H 9.222 9.222 9.029 0.193 RESID 65 (E): N 119.230 119.230 122.159 -2.929 RESID 65 (E): HA 4.489 4.489 4.550 -0.061 RESID 65 (E): C 174.745 174.745 174.884 -0.139 RESID 65 (E): CA 53.691 53.691 54.273 -0.582 RESID 65 (E): CB 30.802 30.802 32.473 -1.671 RESID 65 (E): H 7.553 7.553 7.580 -0.027 RESID 66 (N): N 123.478 123.478 125.904 -2.426 RESID 66 (N): HA 4.688 4.688 4.770 -0.082 RESID 66 (N): C 176.144 176.144 175.483 0.661 RESID 66 (N): CA 55.224 55.224 54.464 0.760 RESID 66 (N): CB 39.589 39.589 39.050 0.539 RESID 66 (N): H 8.865 8.865 8.915 -0.050 RESID 67 (V): N 117.695 117.695 116.650 1.045 RESID 67 (V): HA 4.503 4.503 4.650 -0.147 RESID 67 (V): C 177.475 177.475 176.693 0.782 RESID 67 (V): CA 59.756 59.756 60.491 -0.735 RESID 67 (V): CB 31.321 31.321 31.651 -0.330 RESID 67 (V): H 8.210 8.210 8.700 -0.490 RESID 68 (E): N 122.899 122.899 122.586 0.313 RESID 68 (E): HA 3.921 3.921 4.001 -0.080 RESID 68 (E): C 177.348 177.348 176.743 0.605 RESID 68 (E): CA 59.762 59.762 60.145 -0.383 RESID 68 (E): CB 31.210 31.210 29.345 1.865 RESID 68 (E): H 8.427 8.427 7.962 0.465 RESID 69 (K): N 113.848 113.848 113.205 0.643 RESID 69 (K): HA 4.414 4.414 4.962 -0.548 RESID 69 (K): C 176.510 176.510 175.635 0.875 RESID 69 (K): CA 54.675 54.675 54.792 -0.117 RESID 69 (K): CB 31.762 31.762 32.753 -0.991 RESID 69 (K): H 8.576 8.576 7.974 0.602 RESID 70 (E): N 119.980 119.980 121.368 -1.388 RESID 70 (E): HA 4.361 4.361 4.677 -0.316 RESID 70 (E): C 176.831 176.831 176.280 0.551 RESID 70 (E): CA 56.329 56.329 55.153 1.176 RESID 70 (E): CB 31.293 31.293 31.522 -0.229 RESID 70 (E): H 6.994 6.994 7.489 -0.495 RESID 71 (T): N 110.696 110.696 112.525 -1.829 RESID 71 (T): HA 4.270 4.270 4.584 -0.314 RESID 71 (T): C 174.812 174.812 175.431 -0.619 RESID 71 (T): CA 60.267 60.267 59.379 0.888 RESID 71 (T): CB 71.497 71.497 71.217 0.280 RESID 71 (T): H 8.675 8.675 8.796 -0.121 RESID 72 (H): N 118.876 118.876 121.529 -2.653 RESID 72 (H): HA 3.584 3.584 4.252 -0.668 RESID 72 (H): C 175.802 175.802 177.370 -1.568 RESID 72 (H): CA 60.717 60.717 61.282 -0.565 RESID 72 (H): CB 28.284 28.284 29.940 -1.656 RESID 72 (H): H 9.171 9.171 8.902 0.269 RESID 73 (Q): N 115.563 115.563 117.691 -2.128 RESID 73 (Q): HA 3.769 3.769 3.992 -0.223 RESID 73 (Q): C 179.060 179.060 178.650 0.410 RESID 73 (Q): CA 58.743 58.743 59.606 -0.863 RESID 73 (Q): CB 27.793 27.793 28.277 -0.484 RESID 73 (Q): H 8.666 8.666 8.853 -0.187 RESID 74 (Q): N 119.687 119.687 119.141 0.546 RESID 74 (Q): HA 3.837 3.837 4.024 -0.187 RESID 74 (Q): C 179.309 179.309 178.800 0.509 RESID 74 (Q): CA 58.723 58.723 58.904 -0.181 RESID 74 (Q): CB 28.754 28.754 28.918 -0.164 RESID 74 (Q): H 7.614 7.614 7.714 -0.100 RESID 75 (V): N 120.633 120.633 120.090 0.543 RESID 75 (V): HA 3.324 3.324 3.495 -0.171 RESID 75 (V): C 178.031 178.031 177.819 0.212 RESID 75 (V): CA 67.423 67.423 66.438 0.985 RESID 75 (V): CB 31.069 31.069 31.521 -0.452 RESID 75 (V): H 8.289 8.289 8.036 0.253 RESID 76 (V): N 118.966 118.966 119.293 -0.327 RESID 76 (V): HA 3.328 3.328 3.549 -0.221 RESID 76 (V): C 178.739 178.739 178.236 0.503 RESID 76 (V): CA 66.859 66.859 66.117 0.742 RESID 76 (V): CB 30.847 30.847 30.747 0.100 RESID 76 (V): H 8.364 8.364 8.344 0.020 RESID 77 (S): N 115.158 115.158 114.943 0.215 RESID 77 (S): HA 3.994 3.994 4.184 -0.190 RESID 77 (S): C 176.849 176.849 176.849 0.000 RESID 77 (S): CA 62.162 62.162 61.798 0.364 RESID 77 (S): CB 62.232 62.232 62.909 -0.677 RESID 77 (S): H 7.871 7.871 7.966 -0.095 RESID 78 (R): N 121.310 121.310 121.123 0.187 RESID 78 (R): HA 3.922 3.922 4.069 -0.147 RESID 78 (R): C 179.309 179.309 178.702 0.607 RESID 78 (R): CA 58.749 58.749 58.748 0.001 RESID 78 (R): CB 30.279 30.279 29.931 0.348 RESID 78 (R): H 7.469 7.469 7.493 -0.024 RESID 79 (I): N 119.383 119.383 119.364 0.019 RESID 79 (I): HA 3.403 3.403 3.811 -0.408 RESID 79 (I): C 178.364 178.364 177.793 0.571 RESID 79 (I): CA 64.290 64.290 64.052 0.238 RESID 79 (I): CB 37.224 37.224 37.605 -0.381 RESID 79 (I): H 7.759 7.759 7.658 0.101 RESID 80 (R): N 119.497 119.497 118.287 1.210 RESID 80 (R): HA 3.978 3.978 4.157 -0.179 RESID 80 (R): C 177.544 177.544 177.147 0.397 RESID 80 (R): CA 58.730 58.730 57.987 0.743 RESID 80 (R): CB 29.828 29.828 29.456 0.372 RESID 80 (R): H 8.407 8.407 7.503 0.904 RESID 81 (A): N 118.814 118.814 120.182 -1.368 RESID 81 (A): HA 4.061 4.061 4.278 -0.217 RESID 81 (A): C 177.473 177.473 177.466 0.007 RESID 81 (A): CA 52.806 52.806 52.889 -0.083 RESID 81 (A): CB 18.604 18.604 19.032 -0.428 RESID 81 (A): H 7.392 7.392 7.570 -0.178 RESID 82 (A): N 121.771 121.771 121.350 0.421 RESID 82 (A): HA 4.310 4.310 4.239 0.071 RESID 82 (A): C 177.384 177.384 177.287 0.097 RESID 82 (A): CA 51.604 51.604 52.121 -0.517 RESID 82 (A): CB 17.591 17.591 19.064 -1.474 RESID 82 (A): H 7.182 7.182 7.234 -0.052 RESID 83 (L): N 122.357 122.357 123.394 -1.037 RESID 83 (L): HA 3.991 3.991 4.177 -0.186 RESID 83 (L): C 177.366 177.366 177.969 -0.603 RESID 83 (L): CA 56.977 56.977 57.186 -0.209 RESID 83 (L): CB 40.986 40.986 42.187 -1.201 RESID 83 (L): H 8.171 8.171 8.611 -0.440 RESID 84 (N): N 114.897 114.897 112.837 2.060 RESID 84 (N): HA 4.618 4.618 4.726 -0.108 RESID 84 (N): C 173.651 173.651 173.605 0.046 RESID 84 (N): CA 54.194 54.194 53.298 0.896 RESID 84 (N): CB 39.903 39.903 41.037 -1.134 RESID 84 (N): H 8.565 8.565 8.451 0.114 RESID 85 (A): N 124.026 124.026 121.730 2.296 RESID 85 (A): HA 5.071 5.071 5.195 -0.124 RESID 85 (A): C 175.751 175.751 174.656 1.095 RESID 85 (A): CA 52.110 52.110 51.495 0.615 RESID 85 (A): CB 21.156 21.156 22.214 -1.058 RESID 85 (A): H 7.808 7.808 7.520 0.288 RESID 86 (V): N 116.130 116.130 119.113 -2.983 RESID 86 (V): HA 4.592 4.592 4.556 0.036 RESID 86 (V): C 171.876 171.876 173.850 -1.974 RESID 86 (V): CA 59.748 59.748 59.873 -0.125 RESID 86 (V): CB 34.893 34.893 36.291 -1.397 RESID 86 (V): H 8.432 8.432 9.072 -0.640 RESID 87 (R): N 124.913 124.913 127.195 -2.282 RESID 87 (R): HA 4.998 4.998 4.683 0.315 RESID 87 (R): C 175.316 175.316 174.730 0.586 RESID 87 (R): CA 53.991 53.991 54.814 -0.823 RESID 87 (R): CB 31.805 31.805 30.979 0.826 RESID 87 (R): H 8.255 8.255 9.414 -1.159 RESID 88 (L): N 125.141 125.141 125.533 -0.392 RESID 88 (L): HA 4.950 4.950 4.839 0.111 RESID 88 (L): C 173.836 173.836 174.863 -1.027 RESID 88 (L): CA 52.381 52.381 53.476 -1.095 RESID 88 (L): CB 43.952 43.952 44.754 -0.802 RESID 88 (L): H 9.041 9.041 9.037 0.005 RESID 89 (L): N 126.927 126.927 127.618 -0.691 RESID 89 (L): HA 5.177 5.177 4.952 0.225 RESID 89 (L): C 175.726 175.726 174.901 0.825 RESID 89 (L): CA 53.709 53.709 53.471 0.238 RESID 89 (L): CB 43.514 43.514 43.919 -0.405 RESID 89 (L): H 8.484 8.484 8.673 -0.189 RESID 90 (V): N 119.770 119.770 121.513 -1.743 RESID 90 (V): HA 5.438 5.438 5.324 0.114 RESID 90 (V): C 174.157 174.157 173.495 0.662 RESID 90 (V): CA 57.971 57.971 58.808 -0.837 RESID 90 (V): CB 36.856 36.856 35.611 1.245 RESID 90 (V): H 9.001 9.001 7.737 1.264 RESID 91 (V): N 112.698 112.698 119.855 -7.157 RESID 91 (V): HA 4.709 4.709 4.519 0.190 RESID 91 (V): C 173.993 173.993 174.032 -0.039 RESID 91 (V): CA 58.983 58.983 59.194 -0.211 RESID 91 (V): CB 35.466 35.466 35.734 -0.268 RESID 91 (V): H 8.011 8.011 8.624 -0.613 RESID 92 (D): N 127.066 127.066 129.707 -2.641 RESID 92 (D): HA 5.006 5.006 4.957 0.049 RESID 92 (D): CA 53.078 53.078 55.018 -1.940 RESID 92 (D): CB 39.764 39.764 40.491 -0.727 RESID 92 (D): H 7.878 7.878 9.044 -1.166 RESID 93 (P): HA 4.403 4.403 4.228 0.175 RESID 93 (P): CA 65.864 65.864 65.854 0.010 RESID 93 (P): CB 32.221 32.221 32.131 0.090 RESID 94 (E): N 119.504 119.504 117.513 1.991 RESID 94 (E): HA 4.050 4.050 4.122 -0.072 RESID 94 (E): C 179.182 179.182 178.555 0.627 RESID 94 (E): CA 59.218 59.218 59.413 -0.195 RESID 94 (E): CB 28.950 28.950 28.195 0.755 RESID 94 (E): H 8.156 8.156 8.815 -0.659 RESID 95 (T): N 120.651 120.651 115.845 4.806 RESID 95 (T): HA 3.751 3.751 4.070 -0.319 RESID 95 (T): C 175.888 175.888 176.455 -0.567 RESID 95 (T): CA 65.764 65.764 65.733 0.031 RESID 95 (T): CB 67.338 67.338 68.558 -1.220 RESID 95 (T): H 8.315 8.315 7.840 0.475 RESID 96 (D): N 120.554 120.554 122.443 -1.889 RESID 96 (D): HA 4.233 4.233 4.255 -0.022 RESID 96 (D): C 178.275 178.275 178.088 0.187 RESID 96 (D): CA 56.221 56.221 57.959 -1.738 RESID 96 (D): CB 41.038 41.038 40.723 0.315 RESID 96 (D): H 8.381 8.381 8.753 -0.372 RESID 97 (E): N 117.457 117.457 118.300 -0.843 RESID 97 (E): HA 3.865 3.865 4.016 -0.151 RESID 97 (E): C 178.790 178.790 178.834 -0.044 RESID 97 (E): CA 59.209 59.209 58.940 0.269 RESID 97 (E): CB 29.046 29.046 29.617 -0.571 RESID 97 (E): H 7.727 7.727 7.784 -0.057 RESID 98 (Q): N 118.704 118.704 117.963 0.741 RESID 98 (Q): HA 3.974 3.974 4.146 -0.172 RESID 98 (Q): C 178.756 178.756 178.550 0.206 RESID 98 (Q): CA 58.240 58.240 58.184 0.056 RESID 98 (Q): CB 27.932 27.932 28.721 -0.789 RESID 98 (Q): H 7.733 7.733 7.496 0.237 RESID 99 (L): N 119.242 119.242 121.744 -2.502 RESID 99 (L): HA 3.914 3.914 3.796 0.118 RESID 99 (L): CA 57.719 57.719 57.352 0.367 RESID 99 (L): CB 39.883 39.883 41.466 -1.583 RESID 99 (L): H 8.494 8.494 8.467 0.027 RESID 100 (Q): N 118.689 118.689 117.680 1.009 RESID 100 (Q): HA 3.964 3.964 3.931 0.033 RESID 100 (Q): CA 58.634 58.634 58.587 0.047 RESID 100 (Q): CB 27.718 27.718 28.201 -0.483 RESID 100 (Q): H 8.202 8.202 8.140 0.062 RESID 101 (K): N 120.369 120.369 116.018 4.351 RESID 101 (K): HA 3.934 3.934 4.154 -0.220 RESID 101 (K): CA 58.742 58.742 57.548 1.194 RESID 101 (K): CB 31.861 31.861 32.115 -0.255 RESID 101 (K): H 7.783 7.783 7.542 0.241 RESID 102 (L): N 117.862 117.862 119.285 -1.423 RESID 102 (L): HA 4.157 4.157 4.197 -0.040 RESID 102 (L): C 177.526 177.526 177.605 -0.079 RESID 102 (L): CA 55.174 55.174 55.407 -0.233 RESID 102 (L): CB 42.966 42.966 42.688 0.278 RESID 102 (L): H 7.512 7.512 7.546 -0.034 RESID 103 (G): N 108.863 108.863 105.517 3.346 RESID 103 (G): C 174.353 174.353 174.133 0.220 RESID 103 (G): CA 45.565 45.565 45.325 0.240 RESID 103 (G): H 7.851 7.851 7.862 -0.011 RESID 104 (V): N 120.506 120.506 119.878 0.628 RESID 104 (V): HA 3.852 3.852 4.321 -0.469 RESID 104 (V): CA 61.751 61.751 60.808 0.943 RESID 104 (V): CB 32.824 32.824 30.147 2.677 RESID 104 (V): H 7.726 7.726 8.651 -0.925 RESID 105 (Q): N 124.776 124.776 120.393 4.383 RESID 105 (Q): HA 4.107 4.107 4.246 -0.139 RESID 105 (Q): CA 55.170 55.170 57.248 -2.078 RESID 105 (Q): CB 28.783 28.783 28.229 0.554 RESID 105 (Q): H 8.245 8.245 8.023 0.222 RESID 106 (V): HA 3.461 3.461 3.798 -0.337 RESID 106 (V): C 179.182 179.182 176.454 2.728 RESID 106 (V): CA 64.553 64.553 64.537 0.016 RESID 106 (V): CB 30.309 30.309 31.284 -0.975 RESID 106 (V): H 8.504 8.504 7.959 0.545 RESID 107 (R): HA 4.240 4.240 4.019 0.221 RESID 108 (E): HA 3.619 3.619 4.192 -0.573 RESID 108 (E): CA 59.746 59.746 57.289 2.457 RESID 108 (E): CB 29.234 29.234 30.219 -0.985 RESID 108 (E): H 8.690 8.690 7.676 1.014 RESID 110 (L): HA 4.042 4.042 3.967 0.075 RESID 110 (L): CA 56.360 56.360 57.257 -0.897 RESID 110 (L): CB 42.120 42.120 41.664 0.456 RESID 111 (L): N 116.974 116.974 117.227 -0.253 RESID 111 (L): HA 4.083 4.083 4.051 0.032 RESID 111 (L): C 177.598 177.598 178.509 -0.911 RESID 111 (L): CA 55.628 55.628 57.187 -1.559 RESID 111 (L): CB 40.977 40.977 41.448 -0.471 RESID 111 (L): H 7.791 7.791 7.315 0.476 RESID 112 (R): N 119.231 119.231 117.895 1.336 RESID 112 (R): HA 4.152 4.152 4.111 0.041 RESID 112 (R): C 176.246 176.246 176.075 0.171 RESID 112 (R): CA 56.180 56.180 56.983 -0.803 RESID 112 (R): CB 30.340 30.340 30.364 -0.024 RESID 112 (R): H 7.528 7.528 7.530 -0.002 RESID 113 (A): N 123.896 123.896 119.660 4.236 RESID 113 (A): HA 4.139 4.139 4.065 0.074 RESID 113 (A): C 177.783 177.783 177.394 0.389 RESID 113 (A): CA 52.649 52.649 52.328 0.321 RESID 113 (A): CB 18.618 18.618 16.770 1.849 RESID 113 (A): H 7.954 7.954 7.355 0.599 RESID 114 (Q): N 118.555 118.555 116.194 2.361 RESID 114 (Q): HA 4.159 4.159 4.150 0.009 RESID 114 (Q): C 175.815 175.815 175.036 0.779 RESID 114 (Q): CA 55.551 55.551 56.973 -1.422 RESID 114 (Q): CB 29.023 29.023 28.724 0.299 RESID 114 (Q): H 8.121 8.121 8.541 -0.420 RESID 115 (E): N 121.589 121.589 119.827 1.762 RESID 115 (E): HA 4.130 4.130 4.409 -0.279 RESID 115 (E): C 175.637 175.637 175.892 -0.255 RESID 115 (E): CA 55.779 55.779 55.769 0.010 RESID 115 (E): CB 30.038 30.038 30.620 -0.583 RESID 115 (E): H 8.164 8.164 7.853 0.311 RESID 116 (A): N 126.435 126.435 124.753 1.682 RESID 116 (A): HA 4.459 4.459 4.172 0.287 RESID 116 (A): CA 50.094 50.094 51.765 -1.671 RESID 116 (A): CB 17.622 17.622 18.147 -0.525 RESID 116 (A): H 8.266 8.266 8.237 0.029 RESID 117 (P): HA 4.304 4.304 4.527 -0.223 RESID 117 (P): C 177.580 177.580 177.262 0.318 RESID 117 (P): CA 62.789 62.789 62.602 0.187 RESID 117 (P): CB 31.812 31.812 32.167 -0.355 RESID 118 (G): N 109.304 109.304 113.225 -3.921 RESID 118 (G): C 173.872 173.872 175.267 -1.395 RESID 118 (G): CA 45.014 45.014 45.893 -0.879 RESID 118 (G): H 8.425 8.425 8.677 -0.252 RESID 119 (Q): N 120.070 120.070 119.560 0.510 RESID 119 (Q): HA 4.214 4.214 4.751 -0.537 RESID 119 (Q): C 174.692 174.692 176.142 -1.450 RESID 119 (Q): CA 55.442 55.442 56.818 -1.376 RESID 119 (Q): CB 29.308 29.308 29.488 -0.180 RESID 119 (Q): H 8.081 8.081 8.473 -0.392 N HA C CA CB H RESID 6 (D): -1.278 -0.204 ----- 0.901 -2.662 -0.144 RESID 7 (P): ----- -0.066 0.019 -0.674 -0.586 ----- RESID 8 (F): 1.824 -0.091 ----- -0.891 -2.738 0.413 RESID 9 (T): -4.035 -0.220 1.978 -0.654 -0.894 -0.311 RESID 10 (M): 0.723 0.151 -0.448 -3.344 ----- -0.895 RESID 11 (L): ----- 0.126 ----- -0.629 3.123 ----- RESID 12 (P): ----- 0.163 ----- -0.474 -0.794 ----- RESID 13 (R): -2.514 -0.203 -1.892 0.131 -0.546 0.233 RESID 14 (L): -0.926 0.525 0.240 -1.901 0.739 -0.034 RESID 15 (C): -0.550 -0.155 -0.066 -0.222 0.477 0.186 RESID 16 (C): -1.577 -0.678 -1.041 0.126 -1.282 0.028 RESID 17 (L): 1.027 -0.341 0.919 1.801 -0.640 -0.047 RESID 18 (E): 1.884 0.021 -0.296 -0.614 -0.202 -0.360 RESID 19 (K): -0.755 -0.549 0.173 3.021 -0.399 -0.395 RESID 20 (G): -2.160 ----- ----- 0.068 ----- -1.621 RESID 21 (P): ----- -0.128 0.500 -0.119 -0.242 ----- RESID 22 (N): -0.358 0.159 0.035 -0.796 0.451 0.239 RESID 23 (G): -1.660 ----- 0.603 -0.779 ----- -0.040 RESID 24 (Y): -4.004 -0.488 0.400 2.113 0.773 0.294 RESID 25 (G): -0.994 ----- 0.229 0.383 ----- -0.007 RESID 26 (F): -5.980 -0.063 -0.915 -0.234 -0.624 -0.773 RESID 27 (H): 0.628 0.038 0.970 -0.471 -0.532 -1.321 RESID 28 (L): 2.155 0.277 0.926 -0.164 -0.456 0.911 RESID 29 (H): -1.818 -0.277 -0.871 1.227 -0.138 0.008 RESID 30 (G): 0.848 ----- -0.799 0.191 ----- -0.393 RESID 31 (E): 2.411 0.243 0.479 -3.238 3.098 0.752 RESID 32 (K): 2.344 -0.577 0.907 2.167 -1.292 0.026 RESID 33 (G): 1.065 ----- -1.237 -0.370 ----- 0.302 RESID 34 (K): -1.107 0.201 -0.005 -1.058 1.732 -0.050 RESID 35 (L): 9.585 -0.329 2.070 0.665 0.431 0.021 RESID 36 (G): 5.206 ----- 0.501 0.328 ----- 1.037 RESID 37 (Q): -1.464 -0.051 -0.747 0.234 0.499 0.778 RESID 38 (Y): -0.147 0.000 0.545 -0.636 0.020 -0.464 RESID 39 (I): -1.316 -0.193 -0.866 -1.873 -1.152 0.329 RESID 40 (R): 1.890 -0.273 -0.956 0.630 -0.915 0.051 RESID 41 (L): -1.433 -0.271 -0.728 -0.734 -0.313 -0.578 RESID 42 (V): 2.247 -0.443 0.430 0.514 -0.805 0.332 RESID 43 (E): -0.117 -0.214 ----- 0.419 -0.877 0.121 RESID 44 (P): ----- 0.100 0.289 -0.165 0.116 ----- RESID 45 (G): -1.154 ----- -0.844 0.386 ----- -0.143 RESID 46 (S): -2.840 -0.184 ----- 0.455 0.008 -0.213 RESID 47 (P): ----- -0.023 1.890 0.390 0.813 ----- RESID 48 (A): -3.897 -0.162 -2.073 0.128 1.874 0.024 RESID 49 (E): 3.142 -0.240 2.516 0.293 -0.005 -0.125 RESID 50 (K): 1.947 -0.205 -0.395 0.168 -0.410 0.791 RESID 51 (A): -0.685 -0.003 -0.047 -0.528 0.754 0.484 RESID 52 (G): -2.166 ----- 0.549 0.333 ----- -0.015 RESID 53 (L): -1.589 -0.488 -0.770 -0.015 0.309 -0.375 RESID 54 (L): 0.062 -0.265 1.212 -0.656 -0.855 0.617 RESID 55 (A): -3.962 -0.537 1.801 -0.654 -0.904 -0.135 RESID 56 (G): 0.174 ----- 0.332 -0.560 ----- 1.163 RESID 57 (D): -2.764 0.033 -0.327 -1.019 -0.029 -0.213 RESID 58 (R): -0.932 -0.772 0.336 -0.663 0.604 -0.200 RESID 59 (L): -3.033 -0.370 -1.379 0.243 0.070 -0.950 RESID 60 (V): 3.265 -0.424 ----- 1.787 -0.015 -0.246 RESID 61 (E): -7.293 0.208 1.621 -1.156 0.206 -0.648 RESID 62 (V): -4.975 -0.297 -0.005 -0.399 -0.869 -0.492 RESID 63 (N): 0.824 -0.152 -0.166 -0.721 -0.169 0.383 RESID 64 (G): -0.534 ----- -0.049 0.008 ----- 0.193 RESID 65 (E): -2.929 -0.061 -0.139 -0.582 -1.671 -0.027 RESID 66 (N): -2.426 -0.082 0.661 0.760 0.539 -0.050 RESID 67 (V): 1.045 -0.147 0.782 -0.735 -0.330 -0.490 RESID 68 (E): 0.313 -0.080 0.605 -0.383 1.865 0.465 RESID 69 (K): 0.643 -0.548 0.875 -0.117 -0.991 0.602 RESID 70 (E): -1.388 -0.316 0.551 1.176 -0.229 -0.495 RESID 71 (T): -1.829 -0.314 -0.619 0.888 0.280 -0.121 RESID 72 (H): -2.653 -0.668 -1.568 -0.565 -1.656 0.269 RESID 73 (Q): -2.128 -0.223 0.410 -0.863 -0.484 -0.187 RESID 74 (Q): 0.546 -0.187 0.509 -0.181 -0.164 -0.100 RESID 75 (V): 0.543 -0.171 0.212 0.985 -0.452 0.253 RESID 76 (V): -0.327 -0.221 0.503 0.742 0.100 0.020 RESID 77 (S): 0.215 -0.190 0.000 0.364 -0.677 -0.095 RESID 78 (R): 0.187 -0.147 0.607 0.001 0.348 -0.024 RESID 79 (I): 0.019 -0.408 0.571 0.238 -0.381 0.101 RESID 80 (R): 1.210 -0.179 0.397 0.743 0.372 0.904 RESID 81 (A): -1.368 -0.217 0.007 -0.083 -0.428 -0.178 RESID 82 (A): 0.421 0.071 0.097 -0.517 -1.474 -0.052 RESID 83 (L): -1.037 -0.186 -0.603 -0.209 -1.201 -0.440 RESID 84 (N): 2.060 -0.108 0.046 0.896 -1.134 0.114 RESID 85 (A): 2.296 -0.124 1.095 0.615 -1.058 0.288 RESID 86 (V): -2.983 0.036 -1.974 -0.125 -1.397 -0.640 RESID 87 (R): -2.282 0.315 0.586 -0.823 0.826 -1.159 RESID 88 (L): -0.392 0.111 -1.027 -1.095 -0.802 0.005 RESID 89 (L): -0.691 0.225 0.825 0.238 -0.405 -0.189 RESID 90 (V): -1.743 0.114 0.662 -0.837 1.245 1.264 RESID 91 (V): -7.157 0.190 -0.039 -0.211 -0.268 -0.613 RESID 92 (D): -2.641 0.049 ----- -1.940 -0.727 -1.166 RESID 93 (P): ----- 0.175 ----- 0.010 0.090 ----- RESID 94 (E): 1.991 -0.072 0.627 -0.195 0.755 -0.659 RESID 95 (T): 4.806 -0.319 -0.567 0.031 -1.220 0.475 RESID 96 (D): -1.889 -0.022 0.187 -1.738 0.315 -0.372 RESID 97 (E): -0.843 -0.151 -0.044 0.269 -0.571 -0.057 RESID 98 (Q): 0.741 -0.172 0.206 0.056 -0.789 0.237 RESID 99 (L): -2.502 0.118 ----- 0.367 -1.583 0.027 RESID 100 (Q): 1.009 0.033 ----- 0.047 -0.483 0.062 RESID 101 (K): 4.351 -0.220 ----- 1.194 -0.255 0.241 RESID 102 (L): -1.423 -0.040 -0.079 -0.233 0.278 -0.034 RESID 103 (G): 3.346 ----- 0.220 0.240 ----- -0.011 RESID 104 (V): 0.628 -0.469 ----- 0.943 2.677 -0.925 RESID 105 (Q): 4.383 -0.139 ----- -2.078 0.554 0.222 RESID 106 (V): ----- -0.337 2.728 0.016 -0.975 0.545 RESID 107 (R): ----- 0.221 ----- ----- ----- ----- RESID 108 (E): ----- -0.573 ----- 2.457 -0.985 1.014 RESID 110 (L): ----- 0.075 ----- -0.897 0.456 ----- RESID 111 (L): -0.253 0.032 -0.911 -1.559 -0.471 0.476 RESID 112 (R): 1.336 0.041 0.171 -0.803 -0.024 -0.002 RESID 113 (A): 4.236 0.074 0.389 0.321 1.849 0.599 RESID 114 (Q): 2.361 0.009 0.779 -1.422 0.299 -0.420 RESID 115 (E): 1.762 -0.279 -0.255 0.010 -0.583 0.311 RESID 116 (A): 1.682 0.287 ----- -1.671 -0.525 0.029 RESID 117 (P): ----- -0.223 0.318 0.187 -0.355 ----- RESID 118 (G): -3.921 ----- -1.395 -0.879 ----- -0.252 RESID 119 (Q): 0.510 -0.537 -1.450 -1.376 -0.180 -0.392 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 102 Average Difference: 0.311 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 126 Average Difference: 0.091 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 95 Average Difference: -0.117 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 113 Average Difference: 0.144 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 100 Average Difference: 0.184 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 104 Average Difference: 0.018 +/- 0.514 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 121.320 -1.629 RESID 5 (I): HA 4.058 4.058 4.234 -0.176 RESID 5 (I): C 175.649 175.649 175.937 -0.288 RESID 5 (I): CA 60.596 60.596 60.610 -0.014 RESID 5 (I): CB 38.674 38.674 38.612 0.062 RESID 5 (I): H 8.370 8.370 8.172 0.198 RESID 6 (D): N 126.564 126.564 128.636 -2.072 RESID 6 (D): HA 4.690 4.690 4.739 -0.049 RESID 6 (D): CA 52.261 52.261 52.991 -0.730 RESID 6 (D): CB 40.555 40.555 41.414 -0.859 RESID 6 (D): H 8.373 8.373 8.510 -0.137 RESID 7 (P): HA 4.160 4.160 4.223 -0.063 RESID 7 (P): C 176.417 176.417 175.907 0.510 RESID 7 (P): CA 63.051 63.051 63.847 -0.796 RESID 7 (P): CB 31.680 31.680 32.343 -0.663 RESID 8 (F): N 117.858 117.858 115.746 2.112 RESID 8 (F): HA 4.544 4.544 4.713 -0.169 RESID 8 (F): CA 57.253 57.253 57.513 -0.260 RESID 8 (F): CB 38.444 38.444 41.833 -3.389 RESID 8 (F): H 7.974 7.974 7.554 0.420 RESID 9 (T): N 112.459 112.459 117.571 -5.112 RESID 9 (T): HA 4.338 4.338 4.579 -0.241 RESID 9 (T): C 175.888 175.888 173.512 2.376 RESID 9 (T): CA 60.827 60.827 62.018 -1.191 RESID 9 (T): CB 69.387 69.387 69.738 -0.351 RESID 9 (T): H 7.927 7.927 8.484 -0.557 RESID 10 (M): N 121.338 121.338 124.456 -3.118 RESID 10 (M): HA 4.310 4.310 4.263 0.047 RESID 10 (M): C 174.386 174.386 174.189 0.197 RESID 10 (M): CA 52.415 52.415 55.301 -2.886 RESID 10 (M): H 7.648 7.648 8.605 -0.957 RESID 11 (L): HA 4.690 4.690 4.902 -0.212 RESID 11 (L): CA 52.606 52.606 52.661 -0.055 RESID 11 (L): CB 44.079 44.079 41.558 2.521 RESID 12 (P): HA 4.617 4.617 4.528 0.089 RESID 12 (P): CA 62.265 62.265 62.840 -0.575 RESID 12 (P): CB 31.826 31.826 33.078 -1.252 RESID 13 (R): N 118.005 118.005 118.092 -0.087 RESID 13 (R): HA 4.384 4.384 4.579 -0.195 RESID 13 (R): C 173.498 173.498 174.887 -1.389 RESID 13 (R): CA 54.675 54.675 54.948 -0.273 RESID 13 (R): CB 32.565 32.565 33.430 -0.865 RESID 13 (R): H 8.484 8.484 8.461 0.023 RESID 14 (L): N 124.897 124.897 124.515 0.382 RESID 14 (L): HA 4.868 4.868 4.382 0.486 RESID 14 (L): C 176.144 176.144 176.142 0.002 RESID 14 (L): CA 53.047 53.047 54.675 -1.628 RESID 14 (L): CB 42.957 42.957 42.728 0.229 RESID 14 (L): H 8.520 8.520 8.524 -0.004 RESID 15 (C): N 127.167 127.167 128.171 -1.004 RESID 15 (C): HA 4.591 4.591 4.604 -0.013 RESID 15 (C): C 173.408 173.408 174.019 -0.611 RESID 15 (C): CA 57.454 57.454 58.334 -0.880 RESID 15 (C): CB 29.325 29.325 27.747 1.577 RESID 15 (C): H 9.247 9.247 9.053 0.194 RESID 16 (C): N 125.133 125.133 126.122 -0.989 RESID 16 (C): HA 4.736 4.736 5.453 -0.717 RESID 16 (C): C 172.784 172.784 174.371 -1.587 RESID 16 (C): CA 58.040 58.040 55.928 2.112 RESID 16 (C): CB 27.242 27.242 27.120 0.122 RESID 16 (C): H 9.049 9.049 8.848 0.201 RESID 17 (L): N 124.624 124.624 122.984 1.640 RESID 17 (L): HA 4.652 4.652 5.006 -0.354 RESID 17 (L): C 175.672 175.672 175.557 0.115 RESID 17 (L): CA 55.224 55.224 53.500 1.724 RESID 17 (L): CB 44.042 44.042 44.757 -0.715 RESID 17 (L): H 8.750 8.750 8.157 0.593 RESID 18 (E): N 121.610 121.610 119.713 1.897 RESID 18 (E): HA 4.760 4.760 4.738 0.022 RESID 18 (E): C 175.548 175.548 176.031 -0.483 RESID 18 (E): CA 54.861 54.861 54.909 -0.048 RESID 18 (E): CB 31.312 31.312 31.978 -0.666 RESID 18 (E): H 8.304 8.304 8.617 -0.313 RESID 19 (K): N 123.922 123.922 125.717 -1.795 RESID 19 (K): HA 3.110 3.110 3.583 -0.473 RESID 19 (K): C 176.635 176.635 176.355 0.280 RESID 19 (K): CA 58.488 58.488 56.306 2.182 RESID 19 (K): CB 32.325 32.325 32.448 -0.123 RESID 19 (K): H 8.131 8.131 8.606 -0.475 RESID 20 (G): N 112.282 112.282 115.138 -2.856 RESID 20 (G): CA 44.045 44.045 44.101 -0.056 RESID 20 (G): H 6.955 6.955 8.809 -1.854 RESID 21 (P): HA 4.177 4.177 4.359 -0.182 RESID 21 (P): C 177.081 177.081 176.266 0.815 RESID 21 (P): CA 64.322 64.322 64.642 -0.320 RESID 21 (P): CB 31.581 31.581 31.664 -0.083 RESID 22 (N): N 114.637 114.637 116.880 -2.243 RESID 22 (N): HA 4.919 4.919 4.848 0.071 RESID 22 (N): C 175.102 175.102 175.213 -0.111 RESID 22 (N): CA 51.618 51.618 52.686 -1.068 RESID 22 (N): CB 38.930 38.930 38.882 0.048 RESID 22 (N): H 8.462 8.462 7.758 0.704 RESID 23 (G): N 107.193 107.193 108.867 -1.674 RESID 23 (G): C 174.932 174.932 173.637 1.295 RESID 23 (G): CA 44.426 44.426 45.927 -1.501 RESID 23 (G): H 7.499 7.499 7.710 -0.211 RESID 24 (Y): N 119.910 119.910 122.937 -3.027 RESID 24 (Y): HA 4.309 4.309 4.949 -0.640 RESID 24 (Y): C 177.188 177.188 175.870 1.318 RESID 24 (Y): CA 60.745 60.745 57.521 3.224 RESID 24 (Y): CB 40.447 40.447 41.198 -0.751 RESID 24 (Y): H 8.894 8.894 8.326 0.568 RESID 25 (G): N 104.016 104.016 105.957 -1.941 RESID 25 (G): C 173.020 173.020 173.193 -0.173 RESID 25 (G): CA 45.521 45.521 45.378 0.143 RESID 25 (G): H 8.394 8.394 8.415 -0.021 RESID 26 (F): N 110.891 110.891 117.252 -6.361 RESID 26 (F): HA 5.639 5.639 5.870 -0.231 RESID 26 (F): C 172.250 172.250 173.182 -0.932 RESID 26 (F): CA 54.106 54.106 54.735 -0.629 RESID 26 (F): CB 41.690 41.690 41.904 -0.214 RESID 26 (F): H 6.711 6.711 7.494 -0.783 RESID 27 (H): N 118.261 118.261 119.762 -1.501 RESID 27 (H): HA 4.784 4.784 4.782 0.002 RESID 27 (H): C 174.659 174.659 173.786 0.873 RESID 27 (H): CA 54.557 54.557 54.782 -0.225 RESID 27 (H): CB 32.844 32.844 33.377 -0.533 RESID 27 (H): H 7.964 7.964 9.199 -1.235 RESID 28 (L): N 125.694 125.694 121.548 4.146 RESID 28 (L): HA 5.485 5.485 5.361 0.124 RESID 28 (L): C 176.849 176.849 176.904 -0.055 RESID 28 (L): CA 53.663 53.663 53.896 -0.233 RESID 28 (L): CB 45.031 45.031 45.211 -0.180 RESID 28 (L): H 9.554 9.554 8.655 0.899 RESID 29 (H): N 119.263 119.263 117.505 1.758 RESID 29 (H): HA 4.761 4.761 4.990 -0.229 RESID 29 (H): C 173.447 173.447 173.940 -0.493 RESID 29 (H): CA 55.791 55.791 53.866 1.925 RESID 29 (H): CB 32.836 32.836 32.790 0.046 RESID 29 (H): H 9.625 9.625 9.607 0.018 RESID 30 (G): N 110.254 110.254 110.130 0.124 RESID 30 (G): C 172.917 172.917 173.952 -1.035 RESID 30 (G): CA 43.983 43.983 44.035 -0.052 RESID 30 (G): H 8.403 8.403 8.563 -0.160 RESID 31 (E): N 119.753 119.753 123.529 -3.776 RESID 31 (E): HA 4.283 4.283 4.042 0.241 RESID 31 (E): C 175.939 175.939 176.420 -0.481 RESID 31 (E): CA 54.431 54.431 56.665 -2.234 RESID 31 (E): CB 32.343 32.343 30.475 1.868 RESID 31 (E): H 9.060 9.060 8.691 0.369 RESID 32 (K): N 124.046 124.046 123.473 0.573 RESID 32 (K): HA 3.914 3.914 4.094 -0.180 RESID 32 (K): C 177.776 177.776 177.925 -0.149 RESID 32 (K): CA 57.714 57.714 57.504 0.210 RESID 32 (K): CB 31.831 31.831 32.356 -0.525 RESID 32 (K): H 8.424 8.424 8.532 -0.108 RESID 33 (G): N 113.177 113.177 112.605 0.572 RESID 33 (G): C 173.408 173.408 174.103 -0.695 RESID 33 (G): CA 45.033 45.033 45.032 0.001 RESID 33 (G): H 8.856 8.856 8.572 0.284 RESID 34 (K): N 118.719 118.719 120.176 -1.457 RESID 34 (K): HA 4.640 4.640 4.600 0.040 RESID 34 (K): C 176.528 176.528 176.257 0.271 RESID 34 (K): CA 54.557 54.557 55.444 -0.887 RESID 34 (K): CB 34.863 34.863 33.842 1.021 RESID 34 (K): H 7.790 7.790 7.663 0.127 RESID 35 (L): N 124.084 124.084 116.706 7.378 RESID 35 (L): HA 4.485 4.485 4.757 -0.272 RESID 35 (L): C 177.646 177.646 176.067 1.579 RESID 35 (L): CA 54.662 54.662 54.019 0.643 RESID 35 (L): CB 42.676 42.676 42.150 0.526 RESID 35 (L): H 8.759 8.759 8.546 0.213 RESID 36 (G): N 110.962 110.962 106.421 4.541 RESID 36 (G): C 173.070 173.070 172.607 0.463 RESID 36 (G): CA 44.526 44.526 44.382 0.144 RESID 36 (G): H 8.533 8.533 7.576 0.957 RESID 37 (Q): N 117.136 117.136 118.784 -1.648 RESID 37 (Q): HA 4.489 4.489 4.853 -0.364 RESID 37 (Q): C 173.925 173.925 174.807 -0.882 RESID 37 (Q): CA 53.806 53.806 54.189 -0.383 RESID 37 (Q): CB 31.843 31.843 30.956 0.887 RESID 37 (Q): H 8.885 8.885 8.420 0.465 RESID 38 (Y): N 119.053 119.053 120.894 -1.841 RESID 38 (Y): HA 5.195 5.195 5.054 0.141 RESID 38 (Y): C 176.110 176.110 175.796 0.314 RESID 38 (Y): CA 55.230 55.230 56.361 -1.131 RESID 38 (Y): CB 41.982 41.982 42.353 -0.372 RESID 38 (Y): H 8.719 8.719 9.333 -0.614 RESID 39 (I): N 120.624 120.624 122.044 -1.420 RESID 39 (I): HA 4.250 4.250 4.298 -0.048 RESID 39 (I): C 175.797 175.797 176.352 -0.555 RESID 39 (I): CA 60.231 60.231 61.984 -1.753 RESID 39 (I): CB 35.394 35.394 36.068 -0.674 RESID 39 (I): H 9.208 9.208 8.861 0.347 RESID 40 (R): N 130.372 130.372 128.121 2.251 RESID 40 (R): HA 4.087 4.087 3.859 0.228 RESID 40 (R): C 174.846 174.846 175.933 -1.087 RESID 40 (R): CA 56.610 56.610 56.616 -0.006 RESID 40 (R): CB 31.315 31.315 31.675 -0.360 RESID 40 (R): H 9.240 9.240 9.022 0.218 RESID 41 (L): N 116.642 116.642 118.269 -1.627 RESID 41 (L): HA 4.358 4.358 4.652 -0.294 RESID 41 (L): C 173.658 173.658 174.440 -0.782 RESID 41 (L): CA 54.685 54.685 54.863 -0.178 RESID 41 (L): CB 45.215 45.215 45.972 -0.757 RESID 41 (L): H 7.130 7.130 7.849 -0.719 RESID 42 (V): N 125.934 125.934 123.846 2.088 RESID 42 (V): HA 4.355 4.355 4.783 -0.428 RESID 42 (V): C 175.548 175.548 175.672 -0.124 RESID 42 (V): CA 61.253 61.253 60.752 0.501 RESID 42 (V): CB 33.223 33.223 33.018 0.205 RESID 42 (V): H 8.731 8.731 8.456 0.275 RESID 43 (E): N 128.285 128.285 129.473 -1.188 RESID 43 (E): HA 4.321 4.321 4.531 -0.210 RESID 43 (E): CA 54.660 54.660 53.891 0.769 RESID 43 (E): CB 28.729 28.729 29.480 -0.751 RESID 43 (E): H 9.102 9.102 9.121 -0.019 RESID 44 (P): HA 4.440 4.440 4.513 -0.073 RESID 44 (P): C 178.222 178.222 177.777 0.445 RESID 44 (P): CA 63.298 63.298 63.418 -0.120 RESID 44 (P): CB 31.388 31.388 30.938 0.451 RESID 45 (G): N 113.166 113.166 114.052 -0.886 RESID 45 (G): C 173.515 173.515 174.003 -0.488 RESID 45 (G): CA 45.525 45.525 44.841 0.684 RESID 45 (G): H 9.416 9.416 9.642 -0.226 RESID 46 (S): N 114.219 114.219 116.688 -2.469 RESID 46 (S): HA 4.670 4.670 5.055 -0.385 RESID 46 (S): CA 57.103 57.103 55.779 1.324 RESID 46 (S): CB 64.458 64.458 64.838 -0.380 RESID 46 (S): H 7.422 7.422 7.803 -0.381 RESID 47 (P): HA 4.287 4.287 4.400 -0.113 RESID 47 (P): C 179.487 179.487 177.335 2.152 RESID 47 (P): CA 65.337 65.337 64.752 0.585 RESID 47 (P): CB 32.339 32.339 31.685 0.654 RESID 48 (A): N 116.941 116.941 121.940 -4.999 RESID 48 (A): HA 3.808 3.808 4.051 -0.243 RESID 48 (A): C 177.063 177.063 179.597 -2.534 RESID 48 (A): CA 55.110 55.110 55.254 -0.144 RESID 48 (A): CB 20.174 20.174 18.203 1.972 RESID 48 (A): H 7.855 7.855 7.814 0.041 RESID 49 (E): N 120.064 120.064 117.817 2.247 RESID 49 (E): HA 3.854 3.854 3.993 -0.139 RESID 49 (E): C 181.038 181.038 178.867 2.171 RESID 49 (E): CA 59.181 59.181 58.823 0.358 RESID 49 (E): CB 29.670 29.670 29.599 0.071 RESID 49 (E): H 7.732 7.732 7.905 -0.173 RESID 50 (K): N 120.570 120.570 117.699 2.871 RESID 50 (K): HA 3.924 3.924 4.117 -0.193 RESID 50 (K): C 177.580 177.580 177.932 -0.352 RESID 50 (K): CA 58.780 58.780 58.361 0.419 RESID 50 (K): CB 31.804 31.804 32.222 -0.418 RESID 50 (K): H 8.156 8.156 7.456 0.700 RESID 51 (A): N 117.482 117.482 117.981 -0.499 RESID 51 (A): HA 4.308 4.308 4.289 0.019 RESID 51 (A): C 177.509 177.509 176.750 0.759 RESID 51 (A): CA 52.118 52.118 52.333 -0.215 RESID 51 (A): CB 20.195 20.195 19.956 0.239 RESID 51 (A): H 7.730 7.730 7.534 0.196 RESID 52 (G): N 103.549 103.549 105.664 -2.115 RESID 52 (G): C 174.888 174.888 174.033 0.855 RESID 52 (G): CA 45.023 45.023 44.706 0.316 RESID 52 (G): H 7.513 7.513 7.545 -0.032 RESID 53 (L): N 120.806 120.806 121.458 -0.652 RESID 53 (L): HA 3.856 3.856 4.608 -0.752 RESID 53 (L): C 174.692 174.692 175.249 -0.557 RESID 53 (L): CA 55.190 55.190 54.029 1.161 RESID 53 (L): CB 42.994 42.994 43.652 -0.658 RESID 53 (L): H 7.420 7.420 7.694 -0.274 RESID 54 (L): N 122.726 122.726 122.227 0.499 RESID 54 (L): HA 4.505 4.505 4.639 -0.134 RESID 54 (L): C 176.350 176.350 174.896 1.454 RESID 54 (L): CA 52.981 52.981 53.792 -0.811 RESID 54 (L): CB 45.564 45.564 46.866 -1.302 RESID 54 (L): H 8.546 8.546 8.118 0.428 RESID 55 (A): N 122.735 122.735 126.296 -3.561 RESID 55 (A): HA 3.731 3.731 4.433 -0.702 RESID 55 (A): C 179.077 179.077 177.336 1.741 RESID 55 (A): CA 53.000 53.000 53.399 -0.399 RESID 55 (A): CB 17.068 17.068 17.653 -0.585 RESID 55 (A): H 8.551 8.551 8.738 -0.187 RESID 56 (G): N 112.553 112.553 113.449 -0.896 RESID 56 (G): C 174.638 174.638 174.644 -0.006 RESID 56 (G): CA 44.481 44.481 45.074 -0.593 RESID 56 (G): H 9.450 9.450 8.425 1.025 RESID 57 (D): N 121.912 121.912 123.089 -1.177 RESID 57 (D): HA 4.547 4.547 4.742 -0.195 RESID 57 (D): C 174.539 174.539 174.832 -0.293 RESID 57 (D): CA 55.157 55.157 55.039 0.117 RESID 57 (D): CB 41.484 41.484 41.776 -0.292 RESID 57 (D): H 7.948 7.948 7.985 -0.037 RESID 58 (R): N 122.512 122.512 121.973 0.539 RESID 58 (R): HA 3.981 3.981 4.581 -0.600 RESID 58 (R): C 175.512 175.512 174.822 0.690 RESID 58 (R): CA 55.169 55.169 55.525 -0.356 RESID 58 (R): CB 32.435 32.435 32.076 0.359 RESID 58 (R): H 8.570 8.570 8.504 0.066 RESID 59 (L): N 126.506 126.506 127.978 -1.472 RESID 59 (L): HA 4.059 4.059 4.426 -0.367 RESID 59 (L): C 174.420 174.420 175.517 -1.097 RESID 59 (L): CA 55.179 55.179 55.098 0.081 RESID 59 (L): CB 42.475 42.475 41.963 0.512 RESID 59 (L): H 7.917 7.917 8.582 -0.665 RESID 60 (V): N 124.914 124.914 126.965 -2.051 RESID 60 (V): HA 3.910 3.910 4.045 -0.135 RESID 60 (V): CA 63.788 63.788 64.446 -0.658 RESID 60 (V): CB 32.805 32.805 32.751 0.054 RESID 60 (V): H 8.781 8.781 9.229 -0.448 RESID 61 (E): N 112.868 112.868 118.856 -5.988 RESID 61 (E): HA 5.212 5.212 5.216 -0.004 RESID 61 (E): C 175.717 175.717 174.229 1.488 RESID 61 (E): CA 54.186 54.186 54.910 -0.724 RESID 61 (E): CB 34.458 34.458 34.316 0.142 RESID 61 (E): H 7.332 7.332 7.795 -0.463 RESID 62 (V): N 118.357 118.357 123.862 -5.505 RESID 62 (V): HA 4.322 4.322 4.773 -0.451 RESID 62 (V): C 175.495 175.495 175.599 -0.104 RESID 62 (V): CA 60.750 60.750 61.063 -0.313 RESID 62 (V): CB 33.376 33.376 34.412 -1.036 RESID 62 (V): H 8.342 8.342 8.946 -0.604 RESID 63 (N): N 129.063 129.063 127.985 1.078 RESID 63 (N): HA 4.179 4.179 4.360 -0.181 RESID 63 (N): C 175.051 175.051 175.337 -0.286 RESID 63 (N): CA 53.644 53.644 54.303 -0.659 RESID 63 (N): CB 36.328 36.328 36.528 -0.200 RESID 63 (N): H 9.830 9.830 9.542 0.288 RESID 64 (G): N 103.346 103.346 103.720 -0.374 RESID 64 (G): C 173.276 173.276 173.570 -0.294 RESID 64 (G): CA 45.043 45.043 45.163 -0.120 RESID 64 (G): H 9.222 9.222 8.939 0.283 RESID 65 (E): N 119.230 119.230 119.905 -0.675 RESID 65 (E): HA 4.489 4.489 4.516 -0.027 RESID 65 (E): C 174.745 174.745 174.835 -0.090 RESID 65 (E): CA 53.691 53.691 54.063 -0.372 RESID 65 (E): CB 30.802 30.802 32.996 -2.194 RESID 65 (E): H 7.553 7.553 7.582 -0.029 RESID 66 (N): N 123.478 123.478 125.072 -1.594 RESID 66 (N): HA 4.688 4.688 4.678 0.010 RESID 66 (N): C 176.144 176.144 175.241 0.903 RESID 66 (N): CA 55.224 55.224 54.196 1.028 RESID 66 (N): CB 39.589 39.589 38.573 1.016 RESID 66 (N): H 8.865 8.865 8.889 -0.024 RESID 67 (V): N 117.695 117.695 120.539 -2.844 RESID 67 (V): HA 4.503 4.503 4.604 -0.101 RESID 67 (V): C 177.475 177.475 176.505 0.970 RESID 67 (V): CA 59.756 59.756 61.726 -1.970 RESID 67 (V): CB 31.321 31.321 32.756 -1.435 RESID 67 (V): H 8.210 8.210 8.863 -0.653 RESID 68 (E): N 122.899 122.899 123.078 -0.179 RESID 68 (E): HA 3.921 3.921 4.374 -0.453 RESID 68 (E): C 177.348 177.348 176.305 1.043 RESID 68 (E): CA 59.762 59.762 59.015 0.747 RESID 68 (E): CB 31.210 31.210 29.190 2.020 RESID 68 (E): H 8.427 8.427 7.910 0.517 RESID 69 (K): N 113.848 113.848 117.094 -3.246 RESID 69 (K): HA 4.414 4.414 4.691 -0.277 RESID 69 (K): C 176.510 176.510 176.014 0.496 RESID 69 (K): CA 54.675 54.675 54.885 -0.210 RESID 69 (K): CB 31.762 31.762 32.318 -0.556 RESID 69 (K): H 8.576 8.576 8.030 0.546 RESID 70 (E): N 119.980 119.980 120.363 -0.383 RESID 70 (E): HA 4.361 4.361 4.574 -0.213 RESID 70 (E): C 176.831 176.831 175.583 1.248 RESID 70 (E): CA 56.329 56.329 54.874 1.455 RESID 70 (E): CB 31.293 31.293 31.239 0.054 RESID 70 (E): H 6.994 6.994 7.710 -0.716 RESID 71 (T): N 110.696 110.696 109.793 0.903 RESID 71 (T): HA 4.270 4.270 4.586 -0.316 RESID 71 (T): C 174.812 174.812 175.412 -0.600 RESID 71 (T): CA 60.267 60.267 60.234 0.033 RESID 71 (T): CB 71.497 71.497 70.704 0.793 RESID 71 (T): H 8.675 8.675 8.031 0.644 RESID 72 (H): N 118.876 118.876 120.511 -1.635 RESID 72 (H): HA 3.584 3.584 4.372 -0.788 RESID 72 (H): C 175.802 175.802 177.672 -1.870 RESID 72 (H): CA 60.717 60.717 60.815 -0.098 RESID 72 (H): CB 28.284 28.284 29.859 -1.575 RESID 72 (H): H 9.171 9.171 8.846 0.325 RESID 73 (Q): N 115.563 115.563 117.847 -2.284 RESID 73 (Q): HA 3.769 3.769 4.044 -0.275 RESID 73 (Q): C 179.060 179.060 178.757 0.303 RESID 73 (Q): CA 58.743 58.743 59.272 -0.529 RESID 73 (Q): CB 27.793 27.793 28.333 -0.540 RESID 73 (Q): H 8.666 8.666 8.774 -0.108 RESID 74 (Q): N 119.687 119.687 118.592 1.095 RESID 74 (Q): HA 3.837 3.837 4.068 -0.231 RESID 74 (Q): C 179.309 179.309 178.701 0.608 RESID 74 (Q): CA 58.723 58.723 58.729 -0.006 RESID 74 (Q): CB 28.754 28.754 28.697 0.057 RESID 74 (Q): H 7.614 7.614 8.063 -0.449 RESID 75 (V): N 120.633 120.633 116.332 4.301 RESID 75 (V): HA 3.324 3.324 3.728 -0.404 RESID 75 (V): C 178.031 178.031 177.849 0.182 RESID 75 (V): CA 67.423 67.423 65.912 1.510 RESID 75 (V): CB 31.069 31.069 31.343 -0.274 RESID 75 (V): H 8.289 8.289 7.528 0.761 RESID 76 (V): N 118.966 118.966 121.194 -2.228 RESID 76 (V): HA 3.328 3.328 3.494 -0.166 RESID 76 (V): C 178.739 178.739 178.391 0.348 RESID 76 (V): CA 66.859 66.859 66.298 0.561 RESID 76 (V): CB 30.847 30.847 30.375 0.472 RESID 76 (V): H 8.364 8.364 7.947 0.417 RESID 77 (S): N 115.158 115.158 115.493 -0.335 RESID 77 (S): HA 3.994 3.994 4.121 -0.127 RESID 77 (S): C 176.849 176.849 176.683 0.166 RESID 77 (S): CA 62.162 62.162 62.099 0.062 RESID 77 (S): CB 62.232 62.232 62.900 -0.668 RESID 77 (S): H 7.871 7.871 8.190 -0.319 RESID 78 (R): N 121.310 121.310 121.220 0.090 RESID 78 (R): HA 3.922 3.922 4.042 -0.120 RESID 78 (R): C 179.309 179.309 178.703 0.606 RESID 78 (R): CA 58.749 58.749 58.862 -0.113 RESID 78 (R): CB 30.279 30.279 30.145 0.134 RESID 78 (R): H 7.469 7.469 7.470 -0.001 RESID 79 (I): N 119.383 119.383 120.087 -0.704 RESID 79 (I): HA 3.403 3.403 3.669 -0.266 RESID 79 (I): C 178.364 178.364 178.606 -0.242 RESID 79 (I): CA 64.290 64.290 64.680 -0.390 RESID 79 (I): CB 37.224 37.224 37.700 -0.476 RESID 79 (I): H 7.759 7.759 8.237 -0.478 RESID 80 (R): N 119.497 119.497 118.511 0.986 RESID 80 (R): HA 3.978 3.978 4.127 -0.149 RESID 80 (R): C 177.544 177.544 177.177 0.367 RESID 80 (R): CA 58.730 58.730 57.600 1.130 RESID 80 (R): CB 29.828 29.828 29.188 0.640 RESID 80 (R): H 8.407 8.407 7.856 0.551 RESID 81 (A): N 118.814 118.814 119.570 -0.756 RESID 81 (A): HA 4.061 4.061 4.256 -0.195 RESID 81 (A): C 177.473 177.473 177.992 -0.519 RESID 81 (A): CA 52.806 52.806 52.836 -0.029 RESID 81 (A): CB 18.604 18.604 18.717 -0.113 RESID 81 (A): H 7.392 7.392 7.284 0.108 RESID 82 (A): N 121.771 121.771 121.606 0.165 RESID 82 (A): HA 4.310 4.310 4.252 0.058 RESID 82 (A): C 177.384 177.384 177.407 -0.023 RESID 82 (A): CA 51.604 51.604 52.261 -0.657 RESID 82 (A): CB 17.591 17.591 19.732 -2.141 RESID 82 (A): H 7.182 7.182 7.317 -0.135 RESID 83 (L): N 122.357 122.357 123.375 -1.018 RESID 83 (L): HA 3.991 3.991 4.112 -0.121 RESID 83 (L): C 177.366 177.366 178.259 -0.893 RESID 83 (L): CA 56.977 56.977 57.071 -0.094 RESID 83 (L): CB 40.986 40.986 42.218 -1.232 RESID 83 (L): H 8.171 8.171 8.713 -0.542 RESID 84 (N): N 114.897 114.897 114.251 0.646 RESID 84 (N): HA 4.618 4.618 4.852 -0.234 RESID 84 (N): C 173.651 173.651 173.936 -0.285 RESID 84 (N): CA 54.194 54.194 52.828 1.366 RESID 84 (N): CB 39.903 39.903 40.333 -0.430 RESID 84 (N): H 8.565 8.565 8.193 0.372 RESID 85 (A): N 124.026 124.026 121.046 2.980 RESID 85 (A): HA 5.071 5.071 5.251 -0.180 RESID 85 (A): C 175.751 175.751 175.228 0.523 RESID 85 (A): CA 52.110 52.110 51.319 0.791 RESID 85 (A): CB 21.156 21.156 21.772 -0.616 RESID 85 (A): H 7.808 7.808 7.487 0.321 RESID 86 (V): N 116.130 116.130 116.332 -0.202 RESID 86 (V): HA 4.592 4.592 4.946 -0.354 RESID 86 (V): C 171.876 171.876 174.343 -2.467 RESID 86 (V): CA 59.748 59.748 59.051 0.697 RESID 86 (V): CB 34.893 34.893 34.716 0.177 RESID 86 (V): H 8.432 8.432 8.803 -0.371 RESID 87 (R): N 124.913 124.913 121.599 3.314 RESID 87 (R): HA 4.998 4.998 4.831 0.167 RESID 87 (R): C 175.316 175.316 175.302 0.014 RESID 87 (R): CA 53.991 53.991 54.303 -0.312 RESID 87 (R): CB 31.805 31.805 31.084 0.721 RESID 87 (R): H 8.255 8.255 9.294 -1.039 RESID 88 (L): N 125.141 125.141 125.003 0.138 RESID 88 (L): HA 4.950 4.950 5.033 -0.083 RESID 88 (L): C 173.836 173.836 174.743 -0.907 RESID 88 (L): CA 52.381 52.381 53.521 -1.140 RESID 88 (L): CB 43.952 43.952 44.899 -0.947 RESID 88 (L): H 9.041 9.041 9.083 -0.042 RESID 89 (L): N 126.927 126.927 126.994 -0.067 RESID 89 (L): HA 5.177 5.177 4.830 0.347 RESID 89 (L): C 175.726 175.726 174.675 1.051 RESID 89 (L): CA 53.709 53.709 53.463 0.246 RESID 89 (L): CB 43.514 43.514 44.645 -1.131 RESID 89 (L): H 8.484 8.484 8.816 -0.332 RESID 90 (V): N 119.770 119.770 123.342 -3.572 RESID 90 (V): HA 5.438 5.438 5.442 -0.004 RESID 90 (V): C 174.157 174.157 173.536 0.621 RESID 90 (V): CA 57.971 57.971 59.376 -1.405 RESID 90 (V): CB 36.856 36.856 35.531 1.325 RESID 90 (V): H 9.001 9.001 7.966 1.035 RESID 91 (V): N 112.698 112.698 119.861 -7.163 RESID 91 (V): HA 4.709 4.709 4.461 0.248 RESID 91 (V): C 173.993 173.993 174.078 -0.085 RESID 91 (V): CA 58.983 58.983 60.153 -1.170 RESID 91 (V): CB 35.466 35.466 36.741 -1.275 RESID 91 (V): H 8.011 8.011 8.034 -0.023 RESID 92 (D): N 127.066 127.066 127.381 -0.315 RESID 92 (D): HA 5.006 5.006 4.988 0.018 RESID 92 (D): CA 53.078 53.078 52.382 0.696 RESID 92 (D): CB 39.764 39.764 41.581 -1.817 RESID 92 (D): H 7.878 7.878 8.851 -0.973 RESID 93 (P): HA 4.403 4.403 4.301 0.102 RESID 93 (P): CA 65.864 65.864 64.853 1.011 RESID 93 (P): CB 32.221 32.221 31.980 0.241 RESID 94 (E): N 119.504 119.504 116.335 3.169 RESID 94 (E): HA 4.050 4.050 4.103 -0.053 RESID 94 (E): C 179.182 179.182 178.435 0.747 RESID 94 (E): CA 59.218 59.218 59.429 -0.211 RESID 94 (E): CB 28.950 28.950 28.379 0.571 RESID 94 (E): H 8.156 8.156 8.592 -0.436 RESID 95 (T): N 120.651 120.651 116.633 4.018 RESID 95 (T): HA 3.751 3.751 4.271 -0.520 RESID 95 (T): C 175.888 175.888 176.525 -0.637 RESID 95 (T): CA 65.764 65.764 66.514 -0.750 RESID 95 (T): CB 67.338 67.338 68.432 -1.094 RESID 95 (T): H 8.315 8.315 8.953 -0.638 RESID 96 (D): N 120.554 120.554 121.696 -1.142 RESID 96 (D): HA 4.233 4.233 4.367 -0.134 RESID 96 (D): C 178.275 178.275 177.949 0.326 RESID 96 (D): CA 56.221 56.221 57.827 -1.606 RESID 96 (D): CB 41.038 41.038 40.940 0.098 RESID 96 (D): H 8.381 8.381 8.547 -0.166 RESID 97 (E): N 117.457 117.457 118.963 -1.506 RESID 97 (E): HA 3.865 3.865 3.897 -0.032 RESID 97 (E): C 178.790 178.790 178.641 0.149 RESID 97 (E): CA 59.209 59.209 59.948 -0.739 RESID 97 (E): CB 29.046 29.046 29.550 -0.504 RESID 97 (E): H 7.727 7.727 7.725 0.002 RESID 98 (Q): N 118.704 118.704 117.499 1.205 RESID 98 (Q): HA 3.974 3.974 4.125 -0.151 RESID 98 (Q): C 178.756 178.756 178.468 0.288 RESID 98 (Q): CA 58.240 58.240 58.207 0.033 RESID 98 (Q): CB 27.932 27.932 28.171 -0.239 RESID 98 (Q): H 7.733 7.733 7.630 0.103 RESID 99 (L): N 119.242 119.242 120.724 -1.482 RESID 99 (L): HA 3.914 3.914 3.804 0.110 RESID 99 (L): CA 57.719 57.719 57.518 0.201 RESID 99 (L): CB 39.883 39.883 41.540 -1.657 RESID 99 (L): H 8.494 8.494 8.616 -0.122 RESID 100 (Q): N 118.689 118.689 117.828 0.861 RESID 100 (Q): HA 3.964 3.964 3.948 0.016 RESID 100 (Q): CA 58.634 58.634 59.139 -0.505 RESID 100 (Q): CB 27.718 27.718 28.424 -0.706 RESID 100 (Q): H 8.202 8.202 8.461 -0.259 RESID 101 (K): N 120.369 120.369 118.838 1.531 RESID 101 (K): HA 3.934 3.934 4.089 -0.155 RESID 101 (K): CA 58.742 58.742 58.382 0.360 RESID 101 (K): CB 31.861 31.861 32.134 -0.273 RESID 101 (K): H 7.783 7.783 7.505 0.278 RESID 102 (L): N 117.862 117.862 117.896 -0.034 RESID 102 (L): HA 4.157 4.157 4.342 -0.185 RESID 102 (L): C 177.526 177.526 177.575 -0.049 RESID 102 (L): CA 55.174 55.174 55.312 -0.138 RESID 102 (L): CB 42.966 42.966 42.987 -0.021 RESID 102 (L): H 7.512 7.512 7.115 0.397 RESID 103 (G): N 108.863 108.863 106.682 2.181 RESID 103 (G): C 174.353 174.353 172.737 1.616 RESID 103 (G): CA 45.565 45.565 44.774 0.791 RESID 103 (G): H 7.851 7.851 7.990 -0.139 RESID 104 (V): N 120.506 120.506 122.936 -2.430 RESID 104 (V): HA 3.852 3.852 3.972 -0.120 RESID 104 (V): CA 61.751 61.751 62.181 -0.430 RESID 104 (V): CB 32.824 32.824 31.918 0.906 RESID 104 (V): H 7.726 7.726 8.445 -0.719 RESID 105 (Q): N 124.776 124.776 127.943 -3.167 RESID 105 (Q): HA 4.107 4.107 4.536 -0.429 RESID 105 (Q): CA 55.170 55.170 55.993 -0.823 RESID 105 (Q): CB 28.783 28.783 28.346 0.437 RESID 105 (Q): H 8.245 8.245 8.439 -0.194 RESID 106 (V): HA 3.461 3.461 3.719 -0.258 RESID 106 (V): C 179.182 179.182 176.357 2.825 RESID 106 (V): CA 64.553 64.553 64.278 0.275 RESID 106 (V): CB 30.309 30.309 31.613 -1.304 RESID 106 (V): H 8.504 8.504 8.144 0.360 RESID 107 (R): HA 4.240 4.240 4.092 0.148 RESID 108 (E): HA 3.619 3.619 4.303 -0.684 RESID 108 (E): CA 59.746 59.746 57.125 2.621 RESID 108 (E): CB 29.234 29.234 31.044 -1.810 RESID 108 (E): H 8.690 8.690 7.622 1.068 RESID 110 (L): HA 4.042 4.042 4.401 -0.359 RESID 110 (L): CA 56.360 56.360 55.972 0.388 RESID 110 (L): CB 42.120 42.120 41.555 0.565 RESID 111 (L): N 116.974 116.974 118.130 -1.156 RESID 111 (L): HA 4.083 4.083 4.204 -0.121 RESID 111 (L): C 177.598 177.598 177.907 -0.309 RESID 111 (L): CA 55.628 55.628 57.136 -1.508 RESID 111 (L): CB 40.977 40.977 41.482 -0.505 RESID 111 (L): H 7.791 7.791 7.845 -0.054 RESID 112 (R): N 119.231 119.231 119.661 -0.430 RESID 112 (R): HA 4.152 4.152 4.244 -0.092 RESID 112 (R): C 176.246 176.246 176.265 -0.019 RESID 112 (R): CA 56.180 56.180 57.038 -0.858 RESID 112 (R): CB 30.340 30.340 32.139 -1.799 RESID 112 (R): H 7.528 7.528 7.250 0.278 RESID 113 (A): N 123.896 123.896 121.373 2.523 RESID 113 (A): HA 4.139 4.139 4.545 -0.406 RESID 113 (A): C 177.783 177.783 175.498 2.285 RESID 113 (A): CA 52.649 52.649 51.663 0.986 RESID 113 (A): CB 18.618 18.618 21.433 -2.815 RESID 113 (A): H 7.954 7.954 8.210 -0.256 RESID 114 (Q): N 118.555 118.555 121.402 -2.847 RESID 114 (Q): HA 4.159 4.159 4.217 -0.058 RESID 114 (Q): C 175.815 175.815 175.984 -0.169 RESID 114 (Q): CA 55.551 55.551 54.480 1.071 RESID 114 (Q): CB 29.023 29.023 28.206 0.817 RESID 114 (Q): H 8.121 8.121 8.569 -0.448 RESID 115 (E): N 121.589 121.589 126.479 -4.890 RESID 115 (E): HA 4.130 4.130 4.264 -0.134 RESID 115 (E): C 175.637 175.637 175.732 -0.095 RESID 115 (E): CA 55.779 55.779 56.411 -0.632 RESID 115 (E): CB 30.038 30.038 28.055 1.983 RESID 115 (E): H 8.164 8.164 8.777 -0.613 RESID 116 (A): N 126.435 126.435 126.796 -0.361 RESID 116 (A): HA 4.459 4.459 4.519 -0.060 RESID 116 (A): CA 50.094 50.094 51.405 -1.311 RESID 116 (A): CB 17.622 17.622 19.060 -1.438 RESID 116 (A): H 8.266 8.266 8.024 0.242 RESID 117 (P): HA 4.304 4.304 4.529 -0.225 RESID 117 (P): C 177.580 177.580 176.540 1.040 RESID 117 (P): CA 62.789 62.789 63.021 -0.232 RESID 117 (P): CB 31.812 31.812 30.339 1.473 RESID 118 (G): N 109.304 109.304 110.179 -0.875 RESID 118 (G): C 173.872 173.872 175.521 -1.649 RESID 118 (G): CA 45.014 45.014 45.495 -0.481 RESID 118 (G): H 8.425 8.425 8.463 -0.038 RESID 119 (Q): N 120.070 120.070 119.509 0.561 RESID 119 (Q): HA 4.214 4.214 4.131 0.083 RESID 119 (Q): C 174.692 174.692 176.054 -1.362 RESID 119 (Q): CA 55.442 55.442 57.051 -1.609 RESID 119 (Q): CB 29.308 29.308 29.069 0.239 RESID 119 (Q): H 8.081 8.081 8.648 -0.567 N HA C CA CB H RESID 6 (D): -2.072 -0.049 ----- -0.730 -0.859 -0.137 RESID 7 (P): ----- -0.063 0.510 -0.796 -0.663 ----- RESID 8 (F): 2.112 -0.169 ----- -0.260 -3.389 0.420 RESID 9 (T): -5.112 -0.241 2.376 -1.191 -0.351 -0.557 RESID 10 (M): -3.118 0.047 0.197 -2.886 ----- -0.957 RESID 11 (L): ----- -0.212 ----- -0.055 2.521 ----- RESID 12 (P): ----- 0.089 ----- -0.575 -1.252 ----- RESID 13 (R): -0.087 -0.195 -1.389 -0.273 -0.865 0.023 RESID 14 (L): 0.382 0.486 0.002 -1.628 0.229 -0.004 RESID 15 (C): -1.004 -0.013 -0.611 -0.880 1.577 0.194 RESID 16 (C): -0.989 -0.717 -1.587 2.112 0.122 0.201 RESID 17 (L): 1.640 -0.354 0.115 1.724 -0.715 0.593 RESID 18 (E): 1.897 0.022 -0.483 -0.048 -0.666 -0.313 RESID 19 (K): -1.795 -0.473 0.280 2.182 -0.123 -0.475 RESID 20 (G): -2.856 ----- ----- -0.056 ----- -1.854 RESID 21 (P): ----- -0.182 0.815 -0.320 -0.083 ----- RESID 22 (N): -2.243 0.071 -0.111 -1.068 0.048 0.704 RESID 23 (G): -1.674 ----- 1.295 -1.501 ----- -0.211 RESID 24 (Y): -3.027 -0.640 1.318 3.224 -0.751 0.568 RESID 25 (G): -1.941 ----- -0.173 0.143 ----- -0.021 RESID 26 (F): -6.361 -0.231 -0.932 -0.629 -0.214 -0.783 RESID 27 (H): -1.501 0.002 0.873 -0.225 -0.533 -1.235 RESID 28 (L): 4.146 0.124 -0.055 -0.233 -0.180 0.899 RESID 29 (H): 1.758 -0.229 -0.493 1.925 0.046 0.018 RESID 30 (G): 0.124 ----- -1.035 -0.052 ----- -0.160 RESID 31 (E): -3.776 0.241 -0.481 -2.234 1.868 0.369 RESID 32 (K): 0.573 -0.180 -0.149 0.210 -0.525 -0.108 RESID 33 (G): 0.572 ----- -0.695 0.001 ----- 0.284 RESID 34 (K): -1.457 0.040 0.271 -0.887 1.021 0.127 RESID 35 (L): 7.378 -0.272 1.579 0.643 0.526 0.213 RESID 36 (G): 4.541 ----- 0.463 0.144 ----- 0.957 RESID 37 (Q): -1.648 -0.364 -0.882 -0.383 0.887 0.465 RESID 38 (Y): -1.841 0.141 0.314 -1.131 -0.372 -0.614 RESID 39 (I): -1.420 -0.048 -0.555 -1.753 -0.674 0.347 RESID 40 (R): 2.251 0.228 -1.087 -0.006 -0.360 0.218 RESID 41 (L): -1.627 -0.294 -0.782 -0.178 -0.757 -0.719 RESID 42 (V): 2.088 -0.428 -0.124 0.501 0.205 0.275 RESID 43 (E): -1.188 -0.210 ----- 0.769 -0.751 -0.019 RESID 44 (P): ----- -0.073 0.445 -0.120 0.451 ----- RESID 45 (G): -0.886 ----- -0.488 0.684 ----- -0.226 RESID 46 (S): -2.469 -0.385 ----- 1.324 -0.380 -0.381 RESID 47 (P): ----- -0.113 2.152 0.585 0.654 ----- RESID 48 (A): -4.999 -0.243 -2.534 -0.144 1.972 0.041 RESID 49 (E): 2.247 -0.139 2.171 0.358 0.071 -0.173 RESID 50 (K): 2.871 -0.193 -0.352 0.419 -0.418 0.700 RESID 51 (A): -0.499 0.019 0.759 -0.215 0.239 0.196 RESID 52 (G): -2.115 ----- 0.855 0.316 ----- -0.032 RESID 53 (L): -0.652 -0.752 -0.557 1.161 -0.658 -0.274 RESID 54 (L): 0.499 -0.134 1.454 -0.811 -1.302 0.428 RESID 55 (A): -3.561 -0.702 1.741 -0.399 -0.585 -0.187 RESID 56 (G): -0.896 ----- -0.006 -0.593 ----- 1.025 RESID 57 (D): -1.177 -0.195 -0.293 0.117 -0.292 -0.037 RESID 58 (R): 0.539 -0.600 0.690 -0.356 0.359 0.066 RESID 59 (L): -1.472 -0.367 -1.097 0.081 0.512 -0.665 RESID 60 (V): -2.051 -0.135 ----- -0.658 0.054 -0.448 RESID 61 (E): -5.988 -0.004 1.488 -0.724 0.142 -0.463 RESID 62 (V): -5.505 -0.451 -0.104 -0.313 -1.036 -0.604 RESID 63 (N): 1.078 -0.181 -0.286 -0.659 -0.200 0.288 RESID 64 (G): -0.374 ----- -0.294 -0.120 ----- 0.283 RESID 65 (E): -0.675 -0.027 -0.090 -0.372 -2.194 -0.029 RESID 66 (N): -1.594 0.010 0.903 1.028 1.016 -0.024 RESID 67 (V): -2.844 -0.101 0.970 -1.970 -1.435 -0.653 RESID 68 (E): -0.179 -0.453 1.043 0.747 2.020 0.517 RESID 69 (K): -3.246 -0.277 0.496 -0.210 -0.556 0.546 RESID 70 (E): -0.383 -0.213 1.248 1.455 0.054 -0.716 RESID 71 (T): 0.903 -0.316 -0.600 0.033 0.793 0.644 RESID 72 (H): -1.635 -0.788 -1.870 -0.098 -1.575 0.325 RESID 73 (Q): -2.284 -0.275 0.303 -0.529 -0.540 -0.108 RESID 74 (Q): 1.095 -0.231 0.608 -0.006 0.057 -0.449 RESID 75 (V): 4.301 -0.404 0.182 1.510 -0.274 0.761 RESID 76 (V): -2.228 -0.166 0.348 0.561 0.472 0.417 RESID 77 (S): -0.335 -0.127 0.166 0.062 -0.668 -0.319 RESID 78 (R): 0.090 -0.120 0.606 -0.113 0.134 -0.001 RESID 79 (I): -0.704 -0.266 -0.242 -0.390 -0.476 -0.478 RESID 80 (R): 0.986 -0.149 0.367 1.130 0.640 0.551 RESID 81 (A): -0.756 -0.195 -0.519 -0.029 -0.113 0.108 RESID 82 (A): 0.165 0.058 -0.023 -0.657 -2.141 -0.135 RESID 83 (L): -1.018 -0.121 -0.893 -0.094 -1.232 -0.542 RESID 84 (N): 0.646 -0.234 -0.285 1.366 -0.430 0.372 RESID 85 (A): 2.980 -0.180 0.523 0.791 -0.616 0.321 RESID 86 (V): -0.202 -0.354 -2.467 0.697 0.177 -0.371 RESID 87 (R): 3.314 0.167 0.014 -0.312 0.721 -1.039 RESID 88 (L): 0.138 -0.083 -0.907 -1.140 -0.947 -0.042 RESID 89 (L): -0.067 0.347 1.051 0.246 -1.131 -0.332 RESID 90 (V): -3.572 -0.004 0.621 -1.405 1.325 1.035 RESID 91 (V): -7.163 0.248 -0.085 -1.170 -1.275 -0.023 RESID 92 (D): -0.315 0.018 ----- 0.696 -1.817 -0.973 RESID 93 (P): ----- 0.102 ----- 1.011 0.241 ----- RESID 94 (E): 3.169 -0.053 0.747 -0.211 0.571 -0.436 RESID 95 (T): 4.018 -0.520 -0.637 -0.750 -1.094 -0.638 RESID 96 (D): -1.142 -0.134 0.326 -1.606 0.098 -0.166 RESID 97 (E): -1.506 -0.032 0.149 -0.739 -0.504 0.002 RESID 98 (Q): 1.205 -0.151 0.288 0.033 -0.239 0.103 RESID 99 (L): -1.482 0.110 ----- 0.201 -1.657 -0.122 RESID 100 (Q): 0.861 0.016 ----- -0.505 -0.706 -0.259 RESID 101 (K): 1.531 -0.155 ----- 0.360 -0.273 0.278 RESID 102 (L): -0.034 -0.185 -0.049 -0.138 -0.021 0.397 RESID 103 (G): 2.181 ----- 1.616 0.791 ----- -0.139 RESID 104 (V): -2.430 -0.120 ----- -0.430 0.906 -0.719 RESID 105 (Q): -3.167 -0.429 ----- -0.823 0.437 -0.194 RESID 106 (V): ----- -0.258 2.825 0.275 -1.304 0.360 RESID 107 (R): ----- 0.148 ----- ----- ----- ----- RESID 108 (E): ----- -0.684 ----- 2.621 -1.810 1.068 RESID 110 (L): ----- -0.359 ----- 0.388 0.565 ----- RESID 111 (L): -1.156 -0.121 -0.309 -1.508 -0.505 -0.054 RESID 112 (R): -0.430 -0.092 -0.019 -0.858 -1.799 0.278 RESID 113 (A): 2.523 -0.406 2.285 0.986 -2.815 -0.256 RESID 114 (Q): -2.847 -0.058 -0.169 1.071 0.817 -0.448 RESID 115 (E): -4.890 -0.134 -0.095 -0.632 1.983 -0.613 RESID 116 (A): -0.361 -0.060 ----- -1.311 -1.438 0.242 RESID 117 (P): ----- -0.225 1.040 -0.232 1.473 ----- RESID 118 (G): -0.875 ----- -1.649 -0.481 ----- -0.038 RESID 119 (Q): 0.561 0.083 -1.362 -1.609 0.239 -0.567 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 102 Average Difference: 0.619 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 126 Average Difference: 0.118 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 95 Average Difference: -0.113 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 113 Average Difference: 0.077 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 100 Average Difference: 0.222 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 104 Average Difference: 0.040 +/- 0.510 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (I): N 119.691 119.691 120.954 -1.263 RESID 5 (I): HA 4.058 4.058 4.318 -0.260 RESID 5 (I): C 175.649 175.649 175.172 0.477 RESID 5 (I): CA 60.596 60.596 61.229 -0.633 RESID 5 (I): CB 38.674 38.674 39.684 -1.010 RESID 5 (I): H 8.370 8.370 8.261 0.109 RESID 6 (D): N 126.564 126.564 128.105 -1.541 RESID 6 (D): HA 4.690 4.690 4.897 -0.207 RESID 6 (D): CA 52.261 52.261 51.780 0.481 RESID 6 (D): CB 40.555 40.555 42.567 -2.012 RESID 6 (D): H 8.373 8.373 8.507 -0.134 RESID 7 (P): HA 4.160 4.160 4.304 -0.144 RESID 7 (P): C 176.417 176.417 175.373 1.044 RESID 7 (P): CA 63.051 63.051 63.726 -0.675 RESID 7 (P): CB 31.680 31.680 32.446 -0.765 RESID 8 (F): N 117.858 117.858 115.022 2.836 RESID 8 (F): HA 4.544 4.544 4.654 -0.110 RESID 8 (F): CA 57.253 57.253 57.716 -0.463 RESID 8 (F): CB 38.444 38.444 42.850 -4.407 RESID 8 (F): H 7.974 7.974 7.575 0.399 RESID 9 (T): N 112.459 112.459 118.229 -5.770 RESID 9 (T): HA 4.338 4.338 4.479 -0.141 RESID 9 (T): C 175.888 175.888 173.221 2.667 RESID 9 (T): CA 60.827 60.827 62.415 -1.588 RESID 9 (T): CB 69.387 69.387 69.586 -0.199 RESID 9 (T): H 7.927 7.927 8.630 -0.703 RESID 10 (M): N 121.338 121.338 123.839 -2.501 RESID 10 (M): HA 4.310 4.310 4.259 0.051 RESID 10 (M): C 174.386 174.386 174.185 0.201 RESID 10 (M): CA 52.415 52.415 55.606 -3.191 RESID 10 (M): H 7.648 7.648 8.439 -0.791 RESID 11 (L): HA 4.690 4.690 5.015 -0.325 RESID 11 (L): CA 52.606 52.606 53.078 -0.472 RESID 11 (L): CB 44.079 44.079 41.637 2.442 RESID 12 (P): HA 4.617 4.617 4.571 0.046 RESID 12 (P): CA 62.265 62.265 62.801 -0.536 RESID 12 (P): CB 31.826 31.826 33.041 -1.215 RESID 13 (R): N 118.005 118.005 117.753 0.252 RESID 13 (R): HA 4.384 4.384 4.641 -0.257 RESID 13 (R): C 173.498 173.498 174.552 -1.054 RESID 13 (R): CA 54.675 54.675 54.684 -0.008 RESID 13 (R): CB 32.565 32.565 32.812 -0.247 RESID 13 (R): H 8.484 8.484 8.138 0.346 RESID 14 (L): N 124.897 124.897 124.150 0.747 RESID 14 (L): HA 4.868 4.868 4.503 0.365 RESID 14 (L): C 176.144 176.144 176.456 -0.312 RESID 14 (L): CA 53.047 53.047 54.648 -1.601 RESID 14 (L): CB 42.957 42.957 42.512 0.445 RESID 14 (L): H 8.520 8.520 8.545 -0.025 RESID 15 (C): N 127.167 127.167 128.360 -1.193 RESID 15 (C): HA 4.591 4.591 4.599 -0.008 RESID 15 (C): C 173.408 173.408 173.956 -0.548 RESID 15 (C): CA 57.454 57.454 58.907 -1.453 RESID 15 (C): CB 29.325 29.325 27.762 1.563 RESID 15 (C): H 9.247 9.247 9.270 -0.023 RESID 16 (C): N 125.133 125.133 126.421 -1.288 RESID 16 (C): HA 4.736 4.736 5.413 -0.677 RESID 16 (C): C 172.784 172.784 174.329 -1.545 RESID 16 (C): CA 58.040 58.040 58.333 -0.293 RESID 16 (C): CB 27.242 27.242 27.515 -0.273 RESID 16 (C): H 9.049 9.049 8.987 0.062 RESID 17 (L): N 124.624 124.624 122.716 1.908 RESID 17 (L): HA 4.652 4.652 4.938 -0.286 RESID 17 (L): C 175.672 175.672 175.268 0.404 RESID 17 (L): CA 55.224 55.224 53.144 2.080 RESID 17 (L): CB 44.042 44.042 44.426 -0.384 RESID 17 (L): H 8.750 8.750 8.189 0.561 RESID 18 (E): N 121.610 121.610 119.159 2.451 RESID 18 (E): HA 4.760 4.760 4.844 -0.084 RESID 18 (E): C 175.548 175.548 176.230 -0.682 RESID 18 (E): CA 54.861 54.861 54.934 -0.072 RESID 18 (E): CB 31.312 31.312 31.472 -0.160 RESID 18 (E): H 8.304 8.304 8.554 -0.250 RESID 19 (K): N 123.922 123.922 125.844 -1.922 RESID 19 (K): HA 3.110 3.110 3.837 -0.727 RESID 19 (K): C 176.635 176.635 176.266 0.369 RESID 19 (K): CA 58.488 58.488 56.216 2.272 RESID 19 (K): CB 32.325 32.325 32.764 -0.439 RESID 19 (K): H 8.131 8.131 8.697 -0.566 RESID 20 (G): N 112.282 112.282 113.788 -1.506 RESID 20 (G): CA 44.045 44.045 44.233 -0.188 RESID 20 (G): H 6.955 6.955 8.700 -1.745 RESID 21 (P): HA 4.177 4.177 4.433 -0.256 RESID 21 (P): C 177.081 177.081 175.818 1.263 RESID 21 (P): CA 64.322 64.322 64.524 -0.202 RESID 21 (P): CB 31.581 31.581 31.557 0.024 RESID 22 (N): N 114.637 114.637 114.636 0.001 RESID 22 (N): HA 4.919 4.919 4.733 0.186 RESID 22 (N): C 175.102 175.102 175.905 -0.803 RESID 22 (N): CA 51.618 51.618 51.631 -0.013 RESID 22 (N): CB 38.930 38.930 38.115 0.815 RESID 22 (N): H 8.462 8.462 7.524 0.938 RESID 23 (G): N 107.193 107.193 109.271 -2.078 RESID 23 (G): C 174.932 174.932 173.928 1.004 RESID 23 (G): CA 44.426 44.426 46.250 -1.824 RESID 23 (G): H 7.499 7.499 7.730 -0.231 RESID 24 (Y): N 119.910 119.910 123.029 -3.119 RESID 24 (Y): HA 4.309 4.309 4.880 -0.571 RESID 24 (Y): C 177.188 177.188 175.803 1.385 RESID 24 (Y): CA 60.745 60.745 56.987 3.758 RESID 24 (Y): CB 40.447 40.447 41.038 -0.591 RESID 24 (Y): H 8.894 8.894 7.990 0.904 RESID 25 (G): N 104.016 104.016 107.156 -3.140 RESID 25 (G): C 173.020 173.020 172.952 0.068 RESID 25 (G): CA 45.521 45.521 45.680 -0.159 RESID 25 (G): H 8.394 8.394 7.877 0.517 RESID 26 (F): N 110.891 110.891 116.987 -6.096 RESID 26 (F): HA 5.639 5.639 5.787 -0.148 RESID 26 (F): C 172.250 172.250 173.451 -1.201 RESID 26 (F): CA 54.106 54.106 54.337 -0.231 RESID 26 (F): CB 41.690 41.690 42.175 -0.485 RESID 26 (F): H 6.711 6.711 7.462 -0.751 RESID 27 (H): N 118.261 118.261 119.295 -1.034 RESID 27 (H): HA 4.784 4.784 4.890 -0.106 RESID 27 (H): C 174.659 174.659 173.709 0.950 RESID 27 (H): CA 54.557 54.557 54.991 -0.434 RESID 27 (H): CB 32.844 32.844 33.698 -0.854 RESID 27 (H): H 7.964 7.964 9.400 -1.436 RESID 28 (L): N 125.694 125.694 122.534 3.160 RESID 28 (L): HA 5.485 5.485 5.560 -0.075 RESID 28 (L): C 176.849 176.849 176.332 0.517 RESID 28 (L): CA 53.663 53.663 53.410 0.253 RESID 28 (L): CB 45.031 45.031 46.023 -0.992 RESID 28 (L): H 9.554 9.554 8.789 0.765 RESID 29 (H): N 119.263 119.263 116.566 2.697 RESID 29 (H): HA 4.761 4.761 4.992 -0.231 RESID 29 (H): C 173.447 173.447 174.231 -0.784 RESID 29 (H): CA 55.791 55.791 53.684 2.107 RESID 29 (H): CB 32.836 32.836 32.929 -0.093 RESID 29 (H): H 9.625 9.625 9.394 0.231 RESID 30 (G): N 110.254 110.254 109.730 0.524 RESID 30 (G): C 172.917 172.917 173.951 -1.034 RESID 30 (G): CA 43.983 43.983 44.337 -0.354 RESID 30 (G): H 8.403 8.403 8.588 -0.185 RESID 31 (E): N 119.753 119.753 125.188 -5.435 RESID 31 (E): HA 4.283 4.283 4.288 -0.005 RESID 31 (E): C 175.939 175.939 176.324 -0.385 RESID 31 (E): CA 54.431 54.431 55.769 -1.337 RESID 31 (E): CB 32.343 32.343 30.583 1.760 RESID 31 (E): H 9.060 9.060 8.139 0.921 RESID 32 (K): N 124.046 124.046 124.592 -0.546 RESID 32 (K): HA 3.914 3.914 4.091 -0.177 RESID 32 (K): C 177.776 177.776 177.368 0.408 RESID 32 (K): CA 57.714 57.714 57.343 0.371 RESID 32 (K): CB 31.831 31.831 32.877 -1.046 RESID 32 (K): H 8.424 8.424 8.694 -0.270 RESID 33 (G): N 113.177 113.177 112.822 0.355 RESID 33 (G): C 173.408 173.408 175.170 -1.762 RESID 33 (G): CA 45.033 45.033 45.918 -0.885 RESID 33 (G): H 8.856 8.856 8.497 0.359 RESID 34 (K): N 118.719 118.719 121.183 -2.464 RESID 34 (K): HA 4.640 4.640 4.599 0.041 RESID 34 (K): C 176.528 176.528 177.979 -1.451 RESID 34 (K): CA 54.557 54.557 56.602 -2.045 RESID 34 (K): CB 34.863 34.863 33.554 1.308 RESID 34 (K): H 7.790 7.790 7.642 0.148 RESID 35 (L): N 124.084 124.084 115.223 8.861 RESID 35 (L): HA 4.485 4.485 3.920 0.565 RESID 35 (L): C 177.646 177.646 177.036 0.610 RESID 35 (L): CA 54.662 54.662 56.693 -2.031 RESID 35 (L): CB 42.676 42.676 40.378 2.298 RESID 35 (L): H 8.759 8.759 8.241 0.518 RESID 36 (G): N 110.962 110.962 104.542 6.420 RESID 36 (G): C 173.070 173.070 173.529 -0.459 RESID 36 (G): CA 44.526 44.526 44.714 -0.188 RESID 36 (G): H 8.533 8.533 7.982 0.551 RESID 37 (Q): N 117.136 117.136 119.735 -2.599 RESID 37 (Q): HA 4.489 4.489 5.091 -0.602 RESID 37 (Q): C 173.925 173.925 175.224 -1.299 RESID 37 (Q): CA 53.806 53.806 53.916 -0.110 RESID 37 (Q): CB 31.843 31.843 31.228 0.615 RESID 37 (Q): H 8.885 8.885 8.103 0.782 RESID 38 (Y): N 119.053 119.053 119.812 -0.759 RESID 38 (Y): HA 5.195 5.195 5.181 0.014 RESID 38 (Y): C 176.110 176.110 175.925 0.185 RESID 38 (Y): CA 55.230 55.230 56.077 -0.847 RESID 38 (Y): CB 41.982 41.982 42.056 -0.074 RESID 38 (Y): H 8.719 8.719 9.148 -0.429 RESID 39 (I): N 120.624 120.624 122.970 -2.346 RESID 39 (I): HA 4.250 4.250 4.493 -0.243 RESID 39 (I): C 175.797 175.797 176.986 -1.189 RESID 39 (I): CA 60.231 60.231 61.852 -1.621 RESID 39 (I): CB 35.394 35.394 35.787 -0.393 RESID 39 (I): H 9.208 9.208 8.621 0.587 RESID 40 (R): N 130.372 130.372 129.732 0.640 RESID 40 (R): HA 4.087 4.087 4.234 -0.147 RESID 40 (R): C 174.846 174.846 175.656 -0.810 RESID 40 (R): CA 56.610 56.610 57.242 -0.632 RESID 40 (R): CB 31.315 31.315 31.622 -0.307 RESID 40 (R): H 9.240 9.240 9.078 0.162 RESID 41 (L): N 116.642 116.642 118.208 -1.566 RESID 41 (L): HA 4.358 4.358 4.587 -0.229 RESID 41 (L): C 173.658 173.658 174.481 -0.823 RESID 41 (L): CA 54.685 54.685 55.003 -0.318 RESID 41 (L): CB 45.215 45.215 45.542 -0.327 RESID 41 (L): H 7.130 7.130 7.867 -0.737 RESID 42 (V): N 125.934 125.934 123.663 2.271 RESID 42 (V): HA 4.355 4.355 4.881 -0.526 RESID 42 (V): C 175.548 175.548 174.535 1.013 RESID 42 (V): CA 61.253 61.253 59.771 1.482 RESID 42 (V): CB 33.223 33.223 34.048 -0.825 RESID 42 (V): H 8.731 8.731 8.353 0.378 RESID 43 (E): N 128.285 128.285 129.223 -0.938 RESID 43 (E): HA 4.321 4.321 4.591 -0.270 RESID 43 (E): CA 54.660 54.660 54.500 0.160 RESID 43 (E): CB 28.729 28.729 29.563 -0.834 RESID 43 (E): H 9.102 9.102 9.079 0.023 RESID 44 (P): HA 4.440 4.440 4.499 -0.059 RESID 44 (P): C 178.222 178.222 177.380 0.842 RESID 44 (P): CA 63.298 63.298 63.576 -0.278 RESID 44 (P): CB 31.388 31.388 30.743 0.645 RESID 45 (G): N 113.166 113.166 114.756 -1.590 RESID 45 (G): C 173.515 173.515 174.341 -0.826 RESID 45 (G): CA 45.525 45.525 44.888 0.637 RESID 45 (G): H 9.416 9.416 9.672 -0.256 RESID 46 (S): N 114.219 114.219 116.800 -2.581 RESID 46 (S): HA 4.670 4.670 5.016 -0.345 RESID 46 (S): CA 57.103 57.103 55.817 1.286 RESID 46 (S): CB 64.458 64.458 65.002 -0.544 RESID 46 (S): H 7.422 7.422 8.134 -0.712 RESID 47 (P): HA 4.287 4.287 4.426 -0.139 RESID 47 (P): C 179.487 179.487 177.042 2.445 RESID 47 (P): CA 65.337 65.337 64.635 0.702 RESID 47 (P): CB 32.339 32.339 31.660 0.679 RESID 48 (A): N 116.941 116.941 122.068 -5.127 RESID 48 (A): HA 3.808 3.808 4.101 -0.293 RESID 48 (A): C 177.063 177.063 180.221 -3.158 RESID 48 (A): CA 55.110 55.110 54.850 0.260 RESID 48 (A): CB 20.174 20.174 18.254 1.920 RESID 48 (A): H 7.855 7.855 7.760 0.095 RESID 49 (E): N 120.064 120.064 118.917 1.147 RESID 49 (E): HA 3.854 3.854 4.260 -0.406 RESID 49 (E): C 181.038 181.038 179.299 1.739 RESID 49 (E): CA 59.181 59.181 58.955 0.226 RESID 49 (E): CB 29.670 29.670 29.512 0.157 RESID 49 (E): H 7.732 7.732 7.954 -0.222 RESID 50 (K): N 120.570 120.570 118.565 2.005 RESID 50 (K): HA 3.924 3.924 4.209 -0.285 RESID 50 (K): C 177.580 177.580 177.114 0.466 RESID 50 (K): CA 58.780 58.780 57.920 0.860 RESID 50 (K): CB 31.804 31.804 32.144 -0.340 RESID 50 (K): H 8.156 8.156 7.637 0.519 RESID 51 (A): N 117.482 117.482 119.682 -2.200 RESID 51 (A): HA 4.308 4.308 4.351 -0.043 RESID 51 (A): C 177.509 177.509 176.633 0.876 RESID 51 (A): CA 52.118 52.118 51.837 0.281 RESID 51 (A): CB 20.195 20.195 20.041 0.153 RESID 51 (A): H 7.730 7.730 7.455 0.275 RESID 52 (G): N 103.549 103.549 105.813 -2.264 RESID 52 (G): C 174.888 174.888 173.308 1.580 RESID 52 (G): CA 45.023 45.023 44.787 0.236 RESID 52 (G): H 7.513 7.513 7.542 -0.029 RESID 53 (L): N 120.806 120.806 120.992 -0.186 RESID 53 (L): HA 3.856 3.856 4.617 -0.761 RESID 53 (L): C 174.692 174.692 174.478 0.214 RESID 53 (L): CA 55.190 55.190 53.971 1.219 RESID 53 (L): CB 42.994 42.994 43.225 -0.231 RESID 53 (L): H 7.420 7.420 7.627 -0.207 RESID 54 (L): N 122.726 122.726 124.186 -1.460 RESID 54 (L): HA 4.505 4.505 4.853 -0.348 RESID 54 (L): C 176.350 176.350 176.485 -0.135 RESID 54 (L): CA 52.981 52.981 52.701 0.280 RESID 54 (L): CB 45.564 45.564 46.433 -0.869 RESID 54 (L): H 8.546 8.546 8.429 0.117 RESID 55 (A): N 122.735 122.735 125.206 -2.471 RESID 55 (A): HA 3.731 3.731 4.549 -0.818 RESID 55 (A): C 179.077 179.077 176.955 2.122 RESID 55 (A): CA 53.000 53.000 52.785 0.215 RESID 55 (A): CB 17.068 17.068 17.549 -0.481 RESID 55 (A): H 8.551 8.551 8.659 -0.108 RESID 56 (G): N 112.553 112.553 107.008 5.545 RESID 56 (G): C 174.638 174.638 173.820 0.818 RESID 56 (G): CA 44.481 44.481 45.178 -0.697 RESID 56 (G): H 9.450 9.450 8.123 1.327 RESID 57 (D): N 121.912 121.912 121.868 0.044 RESID 57 (D): HA 4.547 4.547 4.878 -0.331 RESID 57 (D): C 174.539 174.539 174.415 0.124 RESID 57 (D): CA 55.157 55.157 55.162 -0.005 RESID 57 (D): CB 41.484 41.484 42.389 -0.905 RESID 57 (D): H 7.948 7.948 7.842 0.106 RESID 58 (R): N 122.512 122.512 122.689 -0.177 RESID 58 (R): HA 3.981 3.981 4.482 -0.501 RESID 58 (R): C 175.512 175.512 174.780 0.732 RESID 58 (R): CA 55.169 55.169 55.177 -0.008 RESID 58 (R): CB 32.435 32.435 32.251 0.184 RESID 58 (R): H 8.570 8.570 8.492 0.078 RESID 59 (L): N 126.506 126.506 128.576 -2.070 RESID 59 (L): HA 4.059 4.059 4.401 -0.342 RESID 59 (L): C 174.420 174.420 175.610 -1.190 RESID 59 (L): CA 55.179 55.179 54.923 0.256 RESID 59 (L): CB 42.475 42.475 42.088 0.387 RESID 59 (L): H 7.917 7.917 8.856 -0.939 RESID 60 (V): N 124.914 124.914 126.681 -1.767 RESID 60 (V): HA 3.910 3.910 4.404 -0.494 RESID 60 (V): CA 63.788 63.788 63.854 -0.066 RESID 60 (V): CB 32.805 32.805 32.639 0.166 RESID 60 (V): H 8.781 8.781 9.089 -0.308 RESID 61 (E): N 112.868 112.868 118.964 -6.096 RESID 61 (E): HA 5.212 5.212 5.094 0.118 RESID 61 (E): C 175.717 175.717 174.170 1.547 RESID 61 (E): CA 54.186 54.186 54.909 -0.723 RESID 61 (E): CB 34.458 34.458 34.029 0.429 RESID 61 (E): H 7.332 7.332 7.917 -0.585 RESID 62 (V): N 118.357 118.357 123.540 -5.183 RESID 62 (V): HA 4.322 4.322 4.649 -0.327 RESID 62 (V): C 175.495 175.495 175.858 -0.363 RESID 62 (V): CA 60.750 60.750 60.995 -0.245 RESID 62 (V): CB 33.376 33.376 33.373 0.003 RESID 62 (V): H 8.342 8.342 8.777 -0.435 RESID 63 (N): N 129.063 129.063 127.310 1.753 RESID 63 (N): HA 4.179 4.179 4.344 -0.165 RESID 63 (N): C 175.051 175.051 175.516 -0.465 RESID 63 (N): CA 53.644 53.644 54.574 -0.930 RESID 63 (N): CB 36.328 36.328 36.305 0.023 RESID 63 (N): H 9.830 9.830 9.455 0.375 RESID 64 (G): N 103.346 103.346 103.565 -0.219 RESID 64 (G): C 173.276 173.276 173.282 -0.006 RESID 64 (G): CA 45.043 45.043 44.933 0.110 RESID 64 (G): H 9.222 9.222 9.049 0.173 RESID 65 (E): N 119.230 119.230 121.016 -1.786 RESID 65 (E): HA 4.489 4.489 4.528 -0.039 RESID 65 (E): C 174.745 174.745 174.759 -0.014 RESID 65 (E): CA 53.691 53.691 53.842 -0.151 RESID 65 (E): CB 30.802 30.802 32.387 -1.585 RESID 65 (E): H 7.553 7.553 7.543 0.010 RESID 66 (N): N 123.478 123.478 125.274 -1.796 RESID 66 (N): HA 4.688 4.688 4.725 -0.037 RESID 66 (N): C 176.144 176.144 176.084 0.060 RESID 66 (N): CA 55.224 55.224 53.855 1.369 RESID 66 (N): CB 39.589 39.589 38.835 0.754 RESID 66 (N): H 8.865 8.865 8.924 -0.059 RESID 67 (V): N 117.695 117.695 120.338 -2.643 RESID 67 (V): HA 4.503 4.503 4.469 0.034 RESID 67 (V): C 177.475 177.475 176.866 0.609 RESID 67 (V): CA 59.756 59.756 61.612 -1.856 RESID 67 (V): CB 31.321 31.321 31.788 -0.467 RESID 67 (V): H 8.210 8.210 8.960 -0.750 RESID 68 (E): N 122.899 122.899 121.944 0.955 RESID 68 (E): HA 3.921 3.921 4.085 -0.164 RESID 68 (E): C 177.348 177.348 176.262 1.086 RESID 68 (E): CA 59.762 59.762 58.892 0.870 RESID 68 (E): CB 31.210 31.210 29.293 1.917 RESID 68 (E): H 8.427 8.427 8.223 0.204 RESID 69 (K): N 113.848 113.848 113.598 0.250 RESID 69 (K): HA 4.414 4.414 4.524 -0.110 RESID 69 (K): C 176.510 176.510 176.158 0.352 RESID 69 (K): CA 54.675 54.675 55.361 -0.686 RESID 69 (K): CB 31.762 31.762 32.390 -0.628 RESID 69 (K): H 8.576 8.576 7.720 0.856 RESID 70 (E): N 119.980 119.980 121.479 -1.499 RESID 70 (E): HA 4.361 4.361 4.571 -0.210 RESID 70 (E): C 176.831 176.831 175.419 1.412 RESID 70 (E): CA 56.329 56.329 54.389 1.940 RESID 70 (E): CB 31.293 31.293 31.456 -0.163 RESID 70 (E): H 6.994 6.994 7.569 -0.575 RESID 71 (T): N 110.696 110.696 108.786 1.910 RESID 71 (T): HA 4.270 4.270 4.667 -0.397 RESID 71 (T): C 174.812 174.812 175.210 -0.398 RESID 71 (T): CA 60.267 60.267 59.915 0.352 RESID 71 (T): CB 71.497 71.497 71.762 -0.265 RESID 71 (T): H 8.675 8.675 7.957 0.718 RESID 72 (H): N 118.876 118.876 121.632 -2.756 RESID 72 (H): HA 3.584 3.584 4.464 -0.880 RESID 72 (H): C 175.802 175.802 177.546 -1.744 RESID 72 (H): CA 60.717 60.717 60.868 -0.151 RESID 72 (H): CB 28.284 28.284 29.922 -1.638 RESID 72 (H): H 9.171 9.171 8.810 0.361 RESID 73 (Q): N 115.563 115.563 117.719 -2.156 RESID 73 (Q): HA 3.769 3.769 3.975 -0.206 RESID 73 (Q): C 179.060 179.060 178.547 0.513 RESID 73 (Q): CA 58.743 58.743 59.435 -0.692 RESID 73 (Q): CB 27.793 27.793 28.319 -0.526 RESID 73 (Q): H 8.666 8.666 8.767 -0.101 RESID 74 (Q): N 119.687 119.687 119.338 0.349 RESID 74 (Q): HA 3.837 3.837 4.027 -0.190 RESID 74 (Q): C 179.309 179.309 178.807 0.502 RESID 74 (Q): CA 58.723 58.723 58.844 -0.122 RESID 74 (Q): CB 28.754 28.754 28.883 -0.129 RESID 74 (Q): H 7.614 7.614 7.764 -0.150 RESID 75 (V): N 120.633 120.633 120.549 0.084 RESID 75 (V): HA 3.324 3.324 3.598 -0.274 RESID 75 (V): C 178.031 178.031 177.894 0.137 RESID 75 (V): CA 67.423 67.423 66.510 0.913 RESID 75 (V): CB 31.069 31.069 31.537 -0.468 RESID 75 (V): H 8.289 8.289 8.253 0.036 RESID 76 (V): N 118.966 118.966 119.496 -0.530 RESID 76 (V): HA 3.328 3.328 3.523 -0.195 RESID 76 (V): C 178.739 178.739 178.099 0.640 RESID 76 (V): CA 66.859 66.859 66.314 0.545 RESID 76 (V): CB 30.847 30.847 30.569 0.278 RESID 76 (V): H 8.364 8.364 7.986 0.378 RESID 77 (S): N 115.158 115.158 115.208 -0.050 RESID 77 (S): HA 3.994 3.994 4.095 -0.101 RESID 77 (S): C 176.849 176.849 176.705 0.144 RESID 77 (S): CA 62.162 62.162 61.715 0.446 RESID 77 (S): CB 62.232 62.232 62.972 -0.740 RESID 77 (S): H 7.871 7.871 8.356 -0.485 RESID 78 (R): N 121.310 121.310 120.523 0.787 RESID 78 (R): HA 3.922 3.922 4.042 -0.120 RESID 78 (R): C 179.309 179.309 178.778 0.531 RESID 78 (R): CA 58.749 58.749 58.946 -0.197 RESID 78 (R): CB 30.279 30.279 30.116 0.163 RESID 78 (R): H 7.469 7.469 7.497 -0.028 RESID 79 (I): N 119.383 119.383 120.252 -0.869 RESID 79 (I): HA 3.403 3.403 3.723 -0.320 RESID 79 (I): C 178.364 178.364 178.399 -0.035 RESID 79 (I): CA 64.290 64.290 64.480 -0.190 RESID 79 (I): CB 37.224 37.224 37.645 -0.422 RESID 79 (I): H 7.759 7.759 8.054 -0.295 RESID 80 (R): N 119.497 119.497 118.795 0.702 RESID 80 (R): HA 3.978 3.978 4.124 -0.146 RESID 80 (R): C 177.544 177.544 177.373 0.171 RESID 80 (R): CA 58.730 58.730 57.396 1.334 RESID 80 (R): CB 29.828 29.828 29.586 0.242 RESID 80 (R): H 8.407 8.407 8.056 0.351 RESID 81 (A): N 118.814 118.814 120.188 -1.374 RESID 81 (A): HA 4.061 4.061 4.147 -0.086 RESID 81 (A): C 177.473 177.473 177.529 -0.056 RESID 81 (A): CA 52.806 52.806 53.373 -0.568 RESID 81 (A): CB 18.604 18.604 18.635 -0.031 RESID 81 (A): H 7.392 7.392 7.213 0.179 RESID 82 (A): N 121.771 121.771 120.913 0.858 RESID 82 (A): HA 4.310 4.310 4.278 0.032 RESID 82 (A): C 177.384 177.384 177.385 -0.001 RESID 82 (A): CA 51.604 51.604 51.927 -0.323 RESID 82 (A): CB 17.591 17.591 19.633 -2.042 RESID 82 (A): H 7.182 7.182 7.344 -0.162 RESID 83 (L): N 122.357 122.357 123.371 -1.014 RESID 83 (L): HA 3.991 3.991 4.192 -0.201 RESID 83 (L): C 177.366 177.366 178.419 -1.053 RESID 83 (L): CA 56.977 56.977 57.477 -0.500 RESID 83 (L): CB 40.986 40.986 41.549 -0.563 RESID 83 (L): H 8.171 8.171 8.691 -0.520 RESID 84 (N): N 114.897 114.897 115.134 -0.237 RESID 84 (N): HA 4.618 4.618 4.847 -0.229 RESID 84 (N): C 173.651 173.651 174.415 -0.764 RESID 84 (N): CA 54.194 54.194 53.341 0.853 RESID 84 (N): CB 39.903 39.903 40.212 -0.309 RESID 84 (N): H 8.565 8.565 8.337 0.228 RESID 85 (A): N 124.026 124.026 120.704 3.322 RESID 85 (A): HA 5.071 5.071 5.359 -0.288 RESID 85 (A): C 175.751 175.751 175.337 0.414 RESID 85 (A): CA 52.110 52.110 51.400 0.710 RESID 85 (A): CB 21.156 21.156 21.572 -0.416 RESID 85 (A): H 7.808 7.808 7.485 0.323 RESID 86 (V): N 116.130 116.130 116.551 -0.421 RESID 86 (V): HA 4.592 4.592 4.578 0.014 RESID 86 (V): C 171.876 171.876 174.397 -2.521 RESID 86 (V): CA 59.748 59.748 59.255 0.493 RESID 86 (V): CB 34.893 34.893 34.686 0.207 RESID 86 (V): H 8.432 8.432 8.334 0.098 RESID 87 (R): N 124.913 124.913 121.950 2.963 RESID 87 (R): HA 4.998 4.998 4.773 0.225 RESID 87 (R): C 175.316 175.316 174.899 0.417 RESID 87 (R): CA 53.991 53.991 54.663 -0.672 RESID 87 (R): CB 31.805 31.805 31.798 0.007 RESID 87 (R): H 8.255 8.255 9.136 -0.881 RESID 88 (L): N 125.141 125.141 125.342 -0.201 RESID 88 (L): HA 4.950 4.950 4.923 0.027 RESID 88 (L): C 173.836 173.836 175.015 -1.179 RESID 88 (L): CA 52.381 52.381 53.459 -1.078 RESID 88 (L): CB 43.952 43.952 44.333 -0.381 RESID 88 (L): H 9.041 9.041 9.050 -0.009 RESID 89 (L): N 126.927 126.927 127.826 -0.899 RESID 89 (L): HA 5.177 5.177 4.993 0.184 RESID 89 (L): C 175.726 175.726 174.984 0.742 RESID 89 (L): CA 53.709 53.709 53.609 0.100 RESID 89 (L): CB 43.514 43.514 43.817 -0.303 RESID 89 (L): H 8.484 8.484 8.815 -0.331 RESID 90 (V): N 119.770 119.770 121.531 -1.761 RESID 90 (V): HA 5.438 5.438 5.343 0.096 RESID 90 (V): C 174.157 174.157 173.494 0.663 RESID 90 (V): CA 57.971 57.971 58.942 -0.971 RESID 90 (V): CB 36.856 36.856 35.741 1.115 RESID 90 (V): H 9.001 9.001 8.245 0.756 RESID 91 (V): N 112.698 112.698 120.516 -7.818 RESID 91 (V): HA 4.709 4.709 4.523 0.186 RESID 91 (V): C 173.993 173.993 173.971 0.022 RESID 91 (V): CA 58.983 58.983 59.813 -0.830 RESID 91 (V): CB 35.466 35.466 36.601 -1.135 RESID 91 (V): H 8.011 8.011 8.439 -0.428 RESID 92 (D): N 127.066 127.066 129.258 -2.192 RESID 92 (D): HA 5.006 5.006 4.882 0.124 RESID 92 (D): CA 53.078 53.078 53.775 -0.697 RESID 92 (D): CB 39.764 39.764 40.562 -0.798 RESID 92 (D): H 7.878 7.878 8.725 -0.847 RESID 93 (P): HA 4.403 4.403 4.263 0.140 RESID 93 (P): CA 65.864 65.864 65.191 0.673 RESID 93 (P): CB 32.221 32.221 31.880 0.341 RESID 94 (E): N 119.504 119.504 115.423 4.081 RESID 94 (E): HA 4.050 4.050 4.072 -0.022 RESID 94 (E): C 179.182 179.182 178.444 0.738 RESID 94 (E): CA 59.218 59.218 59.672 -0.454 RESID 94 (E): CB 28.950 28.950 28.277 0.673 RESID 94 (E): H 8.156 8.156 8.835 -0.679 RESID 95 (T): N 120.651 120.651 116.429 4.222 RESID 95 (T): HA 3.751 3.751 4.155 -0.404 RESID 95 (T): C 175.888 175.888 176.372 -0.484 RESID 95 (T): CA 65.764 65.764 66.216 -0.452 RESID 95 (T): CB 67.338 67.338 68.601 -1.263 RESID 95 (T): H 8.315 8.315 7.447 0.868 RESID 96 (D): N 120.554 120.554 121.429 -0.875 RESID 96 (D): HA 4.233 4.233 4.308 -0.075 RESID 96 (D): C 178.275 178.275 177.946 0.329 RESID 96 (D): CA 56.221 56.221 57.658 -1.437 RESID 96 (D): CB 41.038 41.038 40.981 0.057 RESID 96 (D): H 8.381 8.381 8.569 -0.188 RESID 97 (E): N 117.457 117.457 118.943 -1.486 RESID 97 (E): HA 3.865 3.865 3.979 -0.114 RESID 97 (E): C 178.790 178.790 179.123 -0.333 RESID 97 (E): CA 59.209 59.209 59.268 -0.059 RESID 97 (E): CB 29.046 29.046 29.408 -0.362 RESID 97 (E): H 7.727 7.727 7.753 -0.026 RESID 98 (Q): N 118.704 118.704 118.691 0.013 RESID 98 (Q): HA 3.974 3.974 4.106 -0.132 RESID 98 (Q): C 178.756 178.756 178.761 -0.005 RESID 98 (Q): CA 58.240 58.240 58.496 -0.256 RESID 98 (Q): CB 27.932 27.932 28.564 -0.632 RESID 98 (Q): H 7.733 7.733 7.638 0.095 RESID 99 (L): N 119.242 119.242 120.181 -0.939 RESID 99 (L): HA 3.914 3.914 3.764 0.150 RESID 99 (L): CA 57.719 57.719 57.401 0.319 RESID 99 (L): CB 39.883 39.883 41.226 -1.343 RESID 99 (L): H 8.494 8.494 8.063 0.431 RESID 100 (Q): N 118.689 118.689 116.814 1.875 RESID 100 (Q): HA 3.964 3.964 4.040 -0.076 RESID 100 (Q): CA 58.634 58.634 58.417 0.217 RESID 100 (Q): CB 27.718 27.718 27.995 -0.277 RESID 100 (Q): H 8.202 8.202 8.507 -0.305 RESID 101 (K): N 120.369 120.369 119.446 0.923 RESID 101 (K): HA 3.934 3.934 4.146 -0.212 RESID 101 (K): CA 58.742 58.742 58.189 0.553 RESID 101 (K): CB 31.861 31.861 32.075 -0.214 RESID 101 (K): H 7.783 7.783 7.638 0.145 RESID 102 (L): N 117.862 117.862 116.940 0.922 RESID 102 (L): HA 4.157 4.157 4.297 -0.140 RESID 102 (L): C 177.526 177.526 177.242 0.284 RESID 102 (L): CA 55.174 55.174 54.587 0.587 RESID 102 (L): CB 42.966 42.966 42.106 0.860 RESID 102 (L): H 7.512 7.512 7.220 0.292 RESID 103 (G): N 108.863 108.863 108.303 0.560 RESID 103 (G): C 174.353 174.353 175.191 -0.838 RESID 103 (G): CA 45.565 45.565 45.479 0.086 RESID 103 (G): H 7.851 7.851 7.429 0.422 RESID 104 (V): N 120.506 120.506 116.281 4.225 RESID 104 (V): HA 3.852 3.852 4.409 -0.557 RESID 104 (V): CA 61.751 61.751 60.437 1.315 RESID 104 (V): CB 32.824 32.824 32.898 -0.074 RESID 104 (V): H 7.726 7.726 7.351 0.375 RESID 105 (Q): N 124.776 124.776 121.352 3.424 RESID 105 (Q): HA 4.107 4.107 4.736 -0.629 RESID 105 (Q): CA 55.170 55.170 54.504 0.666 RESID 105 (Q): CB 28.783 28.783 28.399 0.384 RESID 105 (Q): H 8.245 8.245 8.661 -0.416 RESID 106 (V): HA 3.461 3.461 3.858 -0.397 RESID 106 (V): C 179.182 179.182 176.730 2.452 RESID 106 (V): CA 64.553 64.553 64.393 0.160 RESID 106 (V): CB 30.309 30.309 32.146 -1.837 RESID 106 (V): H 8.504 8.504 8.572 -0.068 RESID 107 (R): HA 4.240 4.240 4.077 0.164 RESID 108 (E): HA 3.619 3.619 4.357 -0.738 RESID 108 (E): CA 59.746 59.746 56.846 2.900 RESID 108 (E): CB 29.234 29.234 31.319 -2.085 RESID 108 (E): H 8.690 8.690 7.853 0.837 RESID 110 (L): HA 4.042 4.042 4.116 -0.074 RESID 110 (L): CA 56.360 56.360 56.437 -0.077 RESID 110 (L): CB 42.120 42.120 41.151 0.968 RESID 111 (L): N 116.974 116.974 115.461 1.513 RESID 111 (L): HA 4.083 4.083 4.128 -0.045 RESID 111 (L): C 177.598 177.598 178.434 -0.836 RESID 111 (L): CA 55.628 55.628 56.114 -0.486 RESID 111 (L): CB 40.977 40.977 41.891 -0.914 RESID 111 (L): H 7.791 7.791 7.071 0.720 RESID 112 (R): N 119.231 119.231 119.223 0.008 RESID 112 (R): HA 4.152 4.152 4.245 -0.093 RESID 112 (R): C 176.246 176.246 176.848 -0.602 RESID 112 (R): CA 56.180 56.180 57.804 -1.624 RESID 112 (R): CB 30.340 30.340 31.874 -1.534 RESID 112 (R): H 7.528 7.528 7.701 -0.173 RESID 113 (A): N 123.896 123.896 122.602 1.294 RESID 113 (A): HA 4.139 4.139 4.443 -0.304 RESID 113 (A): C 177.783 177.783 176.958 0.825 RESID 113 (A): CA 52.649 52.649 51.704 0.945 RESID 113 (A): CB 18.618 18.618 18.024 0.594 RESID 113 (A): H 7.954 7.954 8.067 -0.113 RESID 114 (Q): N 118.555 118.555 123.065 -4.510 RESID 114 (Q): HA 4.159 4.159 4.513 -0.354 RESID 114 (Q): C 175.815 175.815 174.848 0.967 RESID 114 (Q): CA 55.551 55.551 55.359 0.192 RESID 114 (Q): CB 29.023 29.023 28.367 0.656 RESID 114 (Q): H 8.121 8.121 8.342 -0.221 RESID 115 (E): N 121.589 121.589 118.618 2.971 RESID 115 (E): HA 4.130 4.130 4.602 -0.472 RESID 115 (E): C 175.637 175.637 175.315 0.322 RESID 115 (E): CA 55.779 55.779 55.767 0.012 RESID 115 (E): CB 30.038 30.038 31.161 -1.123 RESID 115 (E): H 8.164 8.164 8.003 0.161 RESID 116 (A): N 126.435 126.435 125.186 1.249 RESID 116 (A): HA 4.459 4.459 4.674 -0.215 RESID 116 (A): CA 50.094 50.094 49.711 0.383 RESID 116 (A): CB 17.622 17.622 19.109 -1.487 RESID 116 (A): H 8.266 8.266 8.505 -0.239 RESID 117 (P): HA 4.304 4.304 4.432 -0.128 RESID 117 (P): C 177.580 177.580 176.257 1.323 RESID 117 (P): CA 62.789 62.789 62.968 -0.179 RESID 117 (P): CB 31.812 31.812 30.838 0.974 RESID 118 (G): N 109.304 109.304 111.633 -2.329 RESID 118 (G): C 173.872 173.872 173.169 0.703 RESID 118 (G): CA 45.014 45.014 44.984 0.030 RESID 118 (G): H 8.425 8.425 7.965 0.460 RESID 119 (Q): N 120.070 120.070 116.370 3.700 RESID 119 (Q): HA 4.214 4.214 4.035 0.179 RESID 119 (Q): C 174.692 174.692 175.715 -1.023 RESID 119 (Q): CA 55.442 55.442 57.444 -2.002 RESID 119 (Q): CB 29.308 29.308 27.125 2.183 RESID 119 (Q): H 8.081 8.081 9.062 -0.981 N HA C CA CB H RESID 6 (D): -1.541 -0.207 ----- 0.481 -2.012 -0.134 RESID 7 (P): ----- -0.144 1.044 -0.675 -0.765 ----- RESID 8 (F): 2.836 -0.110 ----- -0.463 -4.407 0.399 RESID 9 (T): -5.770 -0.141 2.667 -1.588 -0.199 -0.703 RESID 10 (M): -2.501 0.051 0.201 -3.191 ----- -0.791 RESID 11 (L): ----- -0.325 ----- -0.472 2.442 ----- RESID 12 (P): ----- 0.046 ----- -0.536 -1.215 ----- RESID 13 (R): 0.252 -0.257 -1.054 -0.008 -0.247 0.346 RESID 14 (L): 0.747 0.365 -0.312 -1.601 0.445 -0.025 RESID 15 (C): -1.193 -0.008 -0.548 -1.453 1.563 -0.023 RESID 16 (C): -1.288 -0.677 -1.545 -0.293 -0.273 0.062 RESID 17 (L): 1.908 -0.286 0.404 2.080 -0.384 0.561 RESID 18 (E): 2.451 -0.084 -0.682 -0.072 -0.160 -0.250 RESID 19 (K): -1.922 -0.727 0.369 2.272 -0.439 -0.566 RESID 20 (G): -1.506 ----- ----- -0.188 ----- -1.745 RESID 21 (P): ----- -0.256 1.263 -0.202 0.024 ----- RESID 22 (N): 0.001 0.186 -0.803 -0.013 0.815 0.938 RESID 23 (G): -2.078 ----- 1.004 -1.824 ----- -0.231 RESID 24 (Y): -3.119 -0.571 1.385 3.758 -0.591 0.904 RESID 25 (G): -3.140 ----- 0.068 -0.159 ----- 0.517 RESID 26 (F): -6.096 -0.148 -1.201 -0.231 -0.485 -0.751 RESID 27 (H): -1.034 -0.106 0.950 -0.434 -0.854 -1.436 RESID 28 (L): 3.160 -0.075 0.517 0.253 -0.992 0.765 RESID 29 (H): 2.697 -0.231 -0.784 2.107 -0.093 0.231 RESID 30 (G): 0.524 ----- -1.034 -0.354 ----- -0.185 RESID 31 (E): -5.435 -0.005 -0.385 -1.337 1.760 0.921 RESID 32 (K): -0.546 -0.177 0.408 0.371 -1.046 -0.270 RESID 33 (G): 0.355 ----- -1.762 -0.885 ----- 0.359 RESID 34 (K): -2.464 0.041 -1.451 -2.045 1.308 0.148 RESID 35 (L): 8.861 0.565 0.610 -2.031 2.298 0.518 RESID 36 (G): 6.420 ----- -0.459 -0.188 ----- 0.551 RESID 37 (Q): -2.599 -0.602 -1.299 -0.110 0.615 0.782 RESID 38 (Y): -0.759 0.014 0.185 -0.847 -0.074 -0.429 RESID 39 (I): -2.346 -0.243 -1.189 -1.621 -0.393 0.587 RESID 40 (R): 0.640 -0.147 -0.810 -0.632 -0.307 0.162 RESID 41 (L): -1.566 -0.229 -0.823 -0.318 -0.327 -0.737 RESID 42 (V): 2.271 -0.526 1.013 1.482 -0.825 0.378 RESID 43 (E): -0.938 -0.270 ----- 0.160 -0.834 0.023 RESID 44 (P): ----- -0.059 0.842 -0.278 0.645 ----- RESID 45 (G): -1.590 ----- -0.826 0.637 ----- -0.256 RESID 46 (S): -2.581 -0.345 ----- 1.286 -0.544 -0.712 RESID 47 (P): ----- -0.139 2.445 0.702 0.679 ----- RESID 48 (A): -5.127 -0.293 -3.158 0.260 1.920 0.095 RESID 49 (E): 1.147 -0.406 1.739 0.226 0.157 -0.222 RESID 50 (K): 2.005 -0.285 0.466 0.860 -0.340 0.519 RESID 51 (A): -2.200 -0.043 0.876 0.281 0.153 0.275 RESID 52 (G): -2.264 ----- 1.580 0.236 ----- -0.029 RESID 53 (L): -0.186 -0.761 0.214 1.219 -0.231 -0.207 RESID 54 (L): -1.460 -0.348 -0.135 0.280 -0.869 0.117 RESID 55 (A): -2.471 -0.818 2.122 0.215 -0.481 -0.108 RESID 56 (G): 5.545 ----- 0.818 -0.697 ----- 1.327 RESID 57 (D): 0.044 -0.331 0.124 -0.005 -0.905 0.106 RESID 58 (R): -0.177 -0.501 0.732 -0.008 0.184 0.078 RESID 59 (L): -2.070 -0.342 -1.190 0.256 0.387 -0.939 RESID 60 (V): -1.767 -0.494 ----- -0.066 0.166 -0.308 RESID 61 (E): -6.096 0.118 1.547 -0.723 0.429 -0.585 RESID 62 (V): -5.183 -0.327 -0.363 -0.245 0.003 -0.435 RESID 63 (N): 1.753 -0.165 -0.465 -0.930 0.023 0.375 RESID 64 (G): -0.219 ----- -0.006 0.110 ----- 0.173 RESID 65 (E): -1.786 -0.039 -0.014 -0.151 -1.585 0.010 RESID 66 (N): -1.796 -0.037 0.060 1.369 0.754 -0.059 RESID 67 (V): -2.643 0.034 0.609 -1.856 -0.467 -0.750 RESID 68 (E): 0.955 -0.164 1.086 0.870 1.917 0.204 RESID 69 (K): 0.250 -0.110 0.352 -0.686 -0.628 0.856 RESID 70 (E): -1.499 -0.210 1.412 1.940 -0.163 -0.575 RESID 71 (T): 1.910 -0.397 -0.398 0.352 -0.265 0.718 RESID 72 (H): -2.756 -0.880 -1.744 -0.151 -1.638 0.361 RESID 73 (Q): -2.156 -0.206 0.513 -0.692 -0.526 -0.101 RESID 74 (Q): 0.349 -0.190 0.502 -0.122 -0.129 -0.150 RESID 75 (V): 0.084 -0.274 0.137 0.913 -0.468 0.036 RESID 76 (V): -0.530 -0.195 0.640 0.545 0.278 0.378 RESID 77 (S): -0.050 -0.101 0.144 0.446 -0.740 -0.485 RESID 78 (R): 0.787 -0.120 0.531 -0.197 0.163 -0.028 RESID 79 (I): -0.869 -0.320 -0.035 -0.190 -0.422 -0.295 RESID 80 (R): 0.702 -0.146 0.171 1.334 0.242 0.351 RESID 81 (A): -1.374 -0.086 -0.056 -0.568 -0.031 0.179 RESID 82 (A): 0.858 0.032 -0.001 -0.323 -2.042 -0.162 RESID 83 (L): -1.014 -0.201 -1.053 -0.500 -0.563 -0.520 RESID 84 (N): -0.237 -0.229 -0.764 0.853 -0.309 0.228 RESID 85 (A): 3.322 -0.288 0.414 0.710 -0.416 0.323 RESID 86 (V): -0.421 0.014 -2.521 0.493 0.207 0.098 RESID 87 (R): 2.963 0.225 0.417 -0.672 0.007 -0.881 RESID 88 (L): -0.201 0.027 -1.179 -1.078 -0.381 -0.009 RESID 89 (L): -0.899 0.184 0.742 0.100 -0.303 -0.331 RESID 90 (V): -1.761 0.096 0.663 -0.971 1.115 0.756 RESID 91 (V): -7.818 0.186 0.022 -0.830 -1.135 -0.428 RESID 92 (D): -2.192 0.124 ----- -0.697 -0.798 -0.847 RESID 93 (P): ----- 0.140 ----- 0.673 0.341 ----- RESID 94 (E): 4.081 -0.022 0.738 -0.454 0.673 -0.679 RESID 95 (T): 4.222 -0.404 -0.484 -0.452 -1.263 0.868 RESID 96 (D): -0.875 -0.075 0.329 -1.437 0.057 -0.188 RESID 97 (E): -1.486 -0.114 -0.333 -0.059 -0.362 -0.026 RESID 98 (Q): 0.013 -0.132 -0.005 -0.256 -0.632 0.095 RESID 99 (L): -0.939 0.150 ----- 0.319 -1.343 0.431 RESID 100 (Q): 1.875 -0.076 ----- 0.217 -0.277 -0.305 RESID 101 (K): 0.923 -0.212 ----- 0.553 -0.214 0.145 RESID 102 (L): 0.922 -0.140 0.284 0.587 0.860 0.292 RESID 103 (G): 0.560 ----- -0.838 0.086 ----- 0.422 RESID 104 (V): 4.225 -0.557 ----- 1.315 -0.074 0.375 RESID 105 (Q): 3.424 -0.629 ----- 0.666 0.384 -0.416 RESID 106 (V): ----- -0.397 2.452 0.160 -1.837 -0.068 RESID 107 (R): ----- 0.164 ----- ----- ----- ----- RESID 108 (E): ----- -0.738 ----- 2.900 -2.085 0.837 RESID 110 (L): ----- -0.074 ----- -0.077 0.968 ----- RESID 111 (L): 1.513 -0.045 -0.836 -0.486 -0.914 0.720 RESID 112 (R): 0.008 -0.093 -0.602 -1.624 -1.534 -0.173 RESID 113 (A): 1.294 -0.304 0.825 0.945 0.594 -0.113 RESID 114 (Q): -4.510 -0.354 0.967 0.192 0.656 -0.221 RESID 115 (E): 2.971 -0.472 0.322 0.012 -1.123 0.161 RESID 116 (A): 1.249 -0.215 ----- 0.383 -1.487 -0.239 RESID 117 (P): ----- -0.128 1.323 -0.179 0.974 ----- RESID 118 (G): -2.329 ----- 0.703 0.030 ----- 0.460 RESID 119 (Q): 3.700 0.179 -1.023 -2.002 2.183 -0.981 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 102 Average Difference: 0.352 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 126 Average Difference: 0.132 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 95 Average Difference: -0.087 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 113 Average Difference: 0.049 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 100 Average Difference: 0.191 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 104 Average Difference: -0.005 +/- 0.530 ppm