For BMRB entry 25492: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.156 -0.024 RESID 51 (S): C 175.388 175.388 175.928 -0.540 RESID 51 (S): CA 59.546 59.546 61.347 -1.801 RESID 51 (S): CB 64.627 64.627 63.275 1.352 RESID 52 (D): N 122.751 122.751 120.544 2.207 RESID 52 (D): HA 4.228 4.228 4.446 -0.218 RESID 52 (D): C 177.122 177.122 177.219 -0.097 RESID 52 (D): CA 55.747 55.747 56.167 -0.420 RESID 52 (D): CB 41.668 41.668 40.614 1.054 RESID 52 (D): H 8.271 8.271 8.637 -0.366 RESID 53 (E): N 120.650 120.650 118.565 2.085 RESID 53 (E): HA 3.915 3.915 4.211 -0.296 RESID 53 (E): C 177.380 177.380 178.510 -1.130 RESID 53 (E): CA 57.670 57.670 58.622 -0.952 RESID 53 (E): CB 31.096 31.096 30.764 0.332 RESID 53 (E): H 7.911 7.911 7.653 0.258 RESID 54 (E): N 122.537 122.537 119.255 3.282 RESID 54 (E): HA 3.982 3.982 4.193 -0.211 RESID 54 (E): C 177.364 177.364 178.763 -1.399 RESID 54 (E): CA 57.235 57.235 59.157 -1.922 RESID 54 (E): CB 30.913 30.913 29.869 1.044 RESID 54 (E): H 7.938 7.938 8.129 -0.191 RESID 55 (V): N 121.421 121.421 119.556 1.865 RESID 55 (V): HA 3.820 3.820 3.776 0.044 RESID 55 (V): C 176.642 176.642 176.196 0.446 RESID 55 (V): CA 63.079 63.079 64.467 -1.388 RESID 55 (V): CB 33.839 33.839 32.103 1.736 RESID 55 (V): H 7.773 7.773 7.446 0.327 RESID 56 (D): N 124.256 124.256 122.245 2.011 RESID 56 (D): HA 4.321 4.321 4.409 -0.088 RESID 56 (D): C 176.628 176.628 174.821 1.807 RESID 56 (D): CA 55.306 55.306 55.348 -0.042 RESID 56 (D): CB 41.796 41.796 40.541 1.256 RESID 56 (D): H 8.109 8.109 7.584 0.525 RESID 57 (S): N 116.602 116.602 118.768 -2.166 RESID 57 (S): HA 4.171 4.171 4.729 -0.558 RESID 57 (S): C 174.493 174.493 173.465 1.028 RESID 57 (S): CA 59.127 59.127 57.085 2.042 RESID 57 (S): CB 65.240 65.240 66.646 -1.406 RESID 57 (S): H 7.650 7.650 7.817 -0.167 RESID 58 (V): N 121.062 121.062 119.589 1.473 RESID 58 (V): HA 4.343 4.343 4.793 -0.450 RESID 58 (V): C 175.102 175.102 174.792 0.310 RESID 58 (V): CA 60.699 60.699 60.351 0.348 RESID 58 (V): CB 35.738 35.738 33.171 2.567 RESID 58 (V): H 9.140 9.140 8.981 0.159 RESID 59 (L): N 124.289 124.289 122.604 1.685 RESID 59 (L): HA 3.208 3.208 3.858 -0.650 RESID 59 (L): C 178.716 178.716 176.660 2.056 RESID 59 (L): CA 55.431 55.431 55.018 0.413 RESID 59 (L): CB 42.527 42.527 41.655 0.872 RESID 59 (L): H 7.899 7.899 8.298 -0.399 RESID 60 (F): N 127.867 127.867 128.260 -0.393 RESID 60 (F): HA 4.621 4.621 4.423 0.198 RESID 60 (F): C 177.138 177.138 176.125 1.013 RESID 60 (F): CA 55.668 55.668 59.059 -3.391 RESID 60 (F): CB 38.542 38.542 40.607 -2.065 RESID 60 (F): H 8.895 8.895 8.998 -0.103 RESID 61 (G): N 104.204 104.204 105.218 -1.014 RESID 61 (G): C 171.354 171.354 171.943 -0.589 RESID 61 (G): CA 45.147 45.147 44.472 0.674 RESID 61 (G): H 6.803 6.803 7.425 -0.622 RESID 62 (S): N 115.283 115.283 116.321 -1.038 RESID 62 (S): HA 5.415 5.415 5.158 0.257 RESID 62 (S): C 172.742 172.742 174.107 -1.365 RESID 62 (S): CA 57.782 57.782 57.572 0.211 RESID 62 (S): CB 68.090 68.090 65.709 2.381 RESID 62 (S): H 8.545 8.545 8.381 0.164 RESID 63 (L): N 120.955 120.955 123.682 -2.727 RESID 63 (L): HA 4.320 4.320 4.749 -0.429 RESID 63 (L): C 175.455 175.455 175.724 -0.269 RESID 63 (L): CA 55.175 55.175 53.963 1.212 RESID 63 (L): CB 48.522 48.522 44.881 3.641 RESID 63 (L): H 8.641 8.641 9.010 -0.369 RESID 64 (R): N 125.221 125.221 121.793 3.428 RESID 64 (R): HA 4.725 4.725 5.210 -0.485 RESID 64 (R): C 176.629 176.629 175.394 1.235 RESID 64 (R): CA 55.584 55.584 54.758 0.826 RESID 64 (R): CB 31.603 31.603 31.773 -0.170 RESID 64 (R): H 8.289 8.289 8.509 -0.220 RESID 65 (G): N 112.442 112.442 110.128 2.314 RESID 65 (G): C 172.784 172.784 173.045 -0.261 RESID 65 (G): CA 45.566 45.566 43.809 1.757 RESID 65 (G): H 8.540 8.540 8.737 -0.197 RESID 66 (H): N 117.440 117.440 117.004 0.436 RESID 66 (H): HA 4.984 4.984 5.222 -0.238 RESID 66 (H): C 174.571 174.571 174.054 0.517 RESID 66 (H): CA 57.791 57.791 54.401 3.390 RESID 66 (H): CB 35.851 35.851 30.118 5.733 RESID 66 (H): H 6.699 6.699 8.166 -1.467 RESID 67 (V): N 124.082 124.082 125.654 -1.572 RESID 67 (V): HA 4.080 4.080 4.118 -0.038 RESID 67 (V): C 175.991 175.991 176.623 -0.632 RESID 67 (V): CA 62.350 62.350 61.950 0.400 RESID 67 (V): CB 32.894 32.894 30.895 2.000 RESID 67 (V): H 9.347 9.347 8.053 1.294 RESID 68 (V): N 119.330 119.330 124.204 -4.874 RESID 68 (V): HA 4.983 4.983 4.517 0.466 RESID 68 (V): C 176.940 176.940 177.654 -0.714 RESID 68 (V): CA 60.095 60.095 63.922 -3.827 RESID 68 (V): CB 35.866 35.866 31.753 4.113 RESID 68 (V): H 9.187 9.187 8.363 0.824 RESID 69 (G): N 108.799 108.799 108.584 0.215 RESID 69 (G): C 176.080 176.080 176.107 -0.027 RESID 69 (G): CA 47.754 47.754 46.846 0.909 RESID 69 (G): H 9.160 9.160 7.879 1.281 RESID 70 (L): N 115.170 115.170 121.758 -6.588 RESID 70 (L): HA 4.096 4.096 4.166 -0.070 RESID 70 (L): C 180.919 180.919 178.365 2.554 RESID 70 (L): CA 58.104 58.104 57.242 0.862 RESID 70 (L): CB 41.908 41.908 41.883 0.025 RESID 70 (L): H 6.761 6.761 7.565 -0.804 RESID 71 (R): N 114.239 114.239 115.758 -1.519 RESID 71 (R): HA 3.749 3.749 4.071 -0.322 RESID 71 (R): C 177.953 177.953 177.312 0.641 RESID 71 (R): CA 58.113 58.113 57.117 0.996 RESID 71 (R): CB 30.068 30.068 28.903 1.165 RESID 71 (R): H 8.167 8.167 7.702 0.465 RESID 72 (Y): N 119.348 119.348 121.062 -1.714 RESID 72 (Y): HA 3.815 3.815 4.152 -0.337 RESID 72 (Y): C 174.749 174.749 176.194 -1.445 RESID 72 (Y): CA 58.814 58.814 61.225 -2.412 RESID 72 (Y): CB 37.817 37.817 38.643 -0.826 RESID 72 (Y): H 7.333 7.333 7.796 -0.463 RESID 73 (Y): N 117.827 117.827 117.621 0.206 RESID 73 (Y): HA 3.769 3.769 4.613 -0.844 RESID 73 (Y): C 176.716 176.716 176.829 -0.113 RESID 73 (Y): CA 57.384 57.384 58.896 -1.512 RESID 73 (Y): H 6.986 6.986 8.152 -1.166 RESID 74 (T): N 108.253 108.253 110.433 -2.180 RESID 74 (T): HA 4.339 4.339 4.250 0.089 RESID 74 (T): C 177.109 177.109 175.783 1.326 RESID 74 (T): CA 61.869 61.869 62.419 -0.550 RESID 74 (T): CB 70.817 70.817 71.233 -0.416 RESID 74 (T): H 8.350 8.350 8.151 0.199 RESID 75 (G): N 111.655 111.655 112.887 -1.232 RESID 75 (G): C 173.903 173.903 173.711 0.192 RESID 75 (G): CA 47.066 47.066 45.612 1.454 RESID 75 (G): H 7.589 7.589 8.432 -0.843 RESID 76 (V): N 122.677 122.677 115.926 6.751 RESID 76 (V): HA 4.159 4.159 4.816 -0.657 RESID 76 (V): C 176.771 176.771 174.472 2.299 RESID 76 (V): CA 61.795 61.795 59.618 2.177 RESID 76 (V): CB 35.413 35.413 34.369 1.044 RESID 76 (V): H 7.683 7.683 7.238 0.445 RESID 77 (V): N 123.680 123.680 120.987 2.693 RESID 77 (V): HA 4.057 4.057 4.520 -0.463 RESID 77 (V): C 173.920 173.920 174.171 -0.251 RESID 77 (V): CA 61.073 61.073 59.775 1.298 RESID 77 (V): CB 36.582 36.582 34.547 2.035 RESID 77 (V): H 8.470 8.470 7.720 0.750 RESID 78 (N): N 121.071 121.071 118.466 2.605 RESID 78 (N): HA 4.510 4.510 4.726 -0.216 RESID 78 (N): C 174.637 174.637 176.123 -1.486 RESID 78 (N): CA 52.136 52.136 53.175 -1.039 RESID 78 (N): CB 42.117 42.117 39.816 2.300 RESID 78 (N): H 7.519 7.519 8.402 -0.883 RESID 79 (N): N 117.674 117.674 119.594 -1.920 RESID 79 (N): HA 3.785 3.785 4.381 -0.596 RESID 79 (N): C 177.430 177.430 174.610 2.820 RESID 79 (N): CA 55.865 55.865 55.898 -0.033 RESID 79 (N): CB 39.073 39.073 38.641 0.432 RESID 79 (N): H 8.069 8.069 8.808 -0.739 RESID 80 (N): N 117.097 117.097 114.964 2.133 RESID 80 (N): HA 3.835 3.835 5.137 -1.302 RESID 80 (N): C 174.497 174.497 174.280 0.217 RESID 80 (N): CA 55.890 55.890 52.492 3.398 RESID 80 (N): CB 38.364 38.364 39.316 -0.952 RESID 80 (N): H 8.810 8.810 8.010 0.800 RESID 81 (E): N 120.093 120.093 121.281 -1.188 RESID 81 (E): HA 4.056 4.056 4.433 -0.377 RESID 81 (E): C 176.013 176.013 175.613 0.400 RESID 81 (E): CA 56.903 56.903 55.685 1.218 RESID 81 (E): CB 33.459 33.459 31.203 2.256 RESID 81 (E): H 7.224 7.224 7.965 -0.741 RESID 82 (M): N 121.855 121.855 118.540 3.315 RESID 82 (M): HA 4.633 4.633 4.800 -0.167 RESID 82 (M): C 176.181 176.181 174.590 1.591 RESID 82 (M): CA 56.515 56.515 54.553 1.962 RESID 82 (M): CB 34.397 34.397 35.436 -1.039 RESID 82 (M): H 7.834 7.834 8.421 -0.587 RESID 83 (V): N 112.666 112.666 118.104 -5.438 RESID 83 (V): HA 4.241 4.241 4.885 -0.644 RESID 83 (V): C 174.847 174.847 173.985 0.862 RESID 83 (V): CA 59.792 59.792 59.322 0.470 RESID 83 (V): CB 34.747 34.747 34.261 0.486 RESID 83 (V): H 7.395 7.395 8.396 -1.001 RESID 84 (A): N 124.024 124.024 127.591 -3.567 RESID 84 (A): HA 4.393 4.393 4.740 -0.347 RESID 84 (A): C 176.681 176.681 176.329 0.352 RESID 84 (A): CA 51.363 51.363 50.115 1.248 RESID 84 (A): CB 22.694 22.694 20.948 1.746 RESID 84 (A): H 8.571 8.571 8.902 -0.331 RESID 85 (L): N 122.948 122.948 126.014 -3.066 RESID 85 (L): HA 4.695 4.695 4.320 0.375 RESID 85 (L): C 177.702 177.702 176.307 1.395 RESID 85 (L): CA 54.511 54.511 55.093 -0.582 RESID 85 (L): CB 43.062 43.062 41.516 1.546 RESID 85 (L): H 8.109 8.109 8.794 -0.685 RESID 86 (Q): N 124.316 124.316 124.807 -0.491 RESID 86 (Q): HA 4.345 4.345 4.709 -0.364 RESID 86 (Q): C 176.050 176.050 175.346 0.704 RESID 86 (Q): CA 55.028 55.028 53.558 1.470 RESID 86 (Q): CB 33.859 33.859 32.362 1.497 RESID 86 (Q): H 8.483 8.483 8.052 0.431 RESID 87 (R): N 130.047 130.047 123.361 6.686 RESID 87 (R): C 177.068 177.068 176.244 0.824 RESID 87 (R): CB 30.030 30.030 30.620 -0.590 RESID 87 (R): H 9.130 9.130 8.466 0.664 RESID 88 (D): N 119.223 119.223 120.150 -0.927 RESID 88 (D): HA 4.908 4.908 4.670 0.238 RESID 88 (D): CA 51.677 51.677 53.165 -1.488 RESID 88 (D): CB 43.123 43.123 40.297 2.825 RESID 88 (D): H 7.849 7.849 8.167 -0.318 RESID 89 (P): HA 4.579 4.579 4.426 0.153 RESID 89 (P): C 177.589 177.589 176.230 1.359 RESID 89 (P): CA 64.305 64.305 63.824 0.481 RESID 89 (P): CB 33.195 33.195 32.590 0.605 RESID 90 (N): N 116.029 116.029 115.437 0.592 RESID 90 (N): HA 4.446 4.446 4.614 -0.168 RESID 90 (N): C 175.263 175.263 173.661 1.602 RESID 90 (N): CA 53.252 53.252 54.045 -0.793 RESID 90 (N): CB 39.789 39.789 38.690 1.099 RESID 90 (N): H 7.583 7.583 8.190 -0.607 RESID 91 (N): N 125.053 125.053 120.848 4.205 RESID 91 (N): HA 4.296 4.296 4.872 -0.576 RESID 91 (N): CA 53.608 53.608 52.100 1.508 RESID 91 (N): CB 40.183 40.183 38.201 1.982 RESID 91 (N): H 7.068 7.068 8.217 -1.149 RESID 92 (P): HA 3.773 3.773 4.368 -0.595 RESID 92 (P): C 177.564 177.564 177.856 -0.292 RESID 92 (P): CA 64.860 64.860 65.175 -0.315 RESID 92 (P): CB 32.377 32.377 32.155 0.222 RESID 93 (Y): N 117.807 117.807 116.380 1.427 RESID 93 (Y): HA 3.776 3.776 4.623 -0.847 RESID 93 (Y): C 176.938 176.938 175.333 1.605 RESID 93 (Y): CA 59.903 59.903 57.757 2.146 RESID 93 (Y): CB 39.108 39.108 37.796 1.312 RESID 93 (Y): H 7.920 7.920 8.371 -0.451 RESID 94 (D): N 118.032 118.032 121.866 -3.834 RESID 94 (D): HA 4.189 4.189 4.725 -0.536 RESID 94 (D): C 176.160 176.160 176.377 -0.217 RESID 94 (D): CA 54.581 54.581 53.331 1.250 RESID 94 (D): CB 43.096 43.096 39.127 3.969 RESID 94 (D): H 6.995 6.995 8.340 -1.345 RESID 95 (K): N 127.518 127.518 120.570 6.948 RESID 95 (K): HA 3.945 3.945 4.133 -0.188 RESID 95 (K): C 178.263 178.263 177.062 1.201 RESID 95 (K): CA 59.082 59.082 58.704 0.378 RESID 95 (K): CB 32.387 32.387 32.511 -0.124 RESID 95 (K): H 8.470 8.470 8.024 0.446 RESID 96 (N): N 119.054 119.054 116.467 2.587 RESID 96 (N): HA 4.052 4.052 4.340 -0.288 RESID 96 (N): C 173.562 173.562 175.228 -1.666 RESID 96 (N): CA 54.105 54.105 54.218 -0.113 RESID 96 (N): CB 39.195 39.195 37.768 1.427 RESID 96 (N): H 7.986 7.986 8.196 -0.210 RESID 97 (A): N 117.654 117.654 122.586 -4.932 RESID 97 (A): HA 3.356 3.356 4.083 -0.727 RESID 97 (A): CA 54.662 54.662 52.032 2.631 RESID 97 (A): CB 20.741 20.741 19.043 1.698 RESID 97 (A): H 6.777 6.777 7.188 -0.411 RESID 98 (I): N 125.202 125.202 123.899 1.303 RESID 98 (I): HA 3.990 3.990 4.070 -0.080 RESID 98 (I): C 176.276 176.276 175.331 0.945 RESID 98 (I): CA 62.549 62.549 60.965 1.584 RESID 98 (I): CB 42.934 42.934 38.447 4.487 RESID 98 (I): H 8.960 8.960 7.792 1.168 RESID 99 (K): N 127.266 127.266 129.655 -2.389 RESID 99 (K): HA 3.841 3.841 4.580 -0.739 RESID 99 (K): C 175.982 175.982 175.299 0.683 RESID 99 (K): CA 57.388 57.388 55.210 2.178 RESID 99 (K): CB 35.213 35.213 32.497 2.716 RESID 99 (K): H 8.929 8.929 8.359 0.570 RESID 100 (V): N 120.680 120.680 127.532 -6.852 RESID 100 (V): HA 4.158 4.158 4.612 -0.454 RESID 100 (V): C 174.786 174.786 175.166 -0.380 RESID 100 (V): CA 61.814 61.814 61.700 0.114 RESID 100 (V): H 7.363 7.363 7.992 -0.629 RESID 101 (N): N 127.192 127.192 124.308 2.884 RESID 101 (N): HA 5.074 5.074 5.432 -0.358 RESID 101 (N): C 175.753 175.753 174.499 1.254 RESID 101 (N): CA 51.448 51.448 51.799 -0.351 RESID 101 (N): CB 42.130 42.130 41.877 0.253 RESID 101 (N): H 8.997 8.997 8.801 0.196 RESID 102 (N): N 118.027 118.027 121.129 -3.102 RESID 102 (N): HA 4.561 4.561 5.143 -0.582 RESID 102 (N): C 178.869 178.869 177.347 1.522 RESID 102 (N): CA 51.909 51.909 51.714 0.195 RESID 102 (N): CB 40.117 40.117 39.967 0.150 RESID 102 (N): H 8.255 8.255 8.670 -0.415 RESID 103 (V): N 118.129 118.129 113.405 4.724 RESID 103 (V): HA 3.511 3.511 4.053 -0.542 RESID 103 (V): C 176.966 176.966 176.850 0.116 RESID 103 (V): CA 65.684 65.684 64.047 1.637 RESID 103 (V): CB 32.615 32.615 31.536 1.079 RESID 103 (V): H 8.851 8.851 8.404 0.447 RESID 104 (N): N 117.864 117.864 119.334 -1.470 RESID 104 (N): HA 4.495 4.495 4.645 -0.150 RESID 104 (N): C 176.162 176.162 176.177 -0.015 RESID 104 (N): CA 54.139 54.139 54.267 -0.128 RESID 104 (N): CB 40.167 40.167 39.563 0.604 RESID 104 (N): H 7.146 7.146 8.267 -1.121 RESID 105 (G): N 108.029 108.029 107.415 0.614 RESID 105 (G): C 174.349 174.349 173.562 0.787 RESID 105 (G): CA 46.019 46.019 44.697 1.322 RESID 105 (G): H 7.867 7.867 8.068 -0.201 RESID 106 (N): N 119.971 119.971 120.335 -0.364 RESID 106 (N): HA 4.462 4.462 4.828 -0.366 RESID 106 (N): C 175.720 175.720 175.112 0.608 RESID 106 (N): CA 53.233 53.233 52.656 0.577 RESID 106 (N): CB 40.755 40.755 39.416 1.339 RESID 106 (N): H 7.658 7.658 8.771 -1.113 RESID 107 (Q): N 127.295 127.295 125.421 1.874 RESID 107 (Q): HA 4.348 4.348 4.472 -0.124 RESID 107 (Q): C 176.582 176.582 175.962 0.620 RESID 107 (Q): CA 59.013 59.013 55.523 3.490 RESID 107 (Q): H 8.649 8.649 9.000 -0.351 RESID 108 (V): N 126.515 126.515 121.213 5.302 RESID 108 (V): HA 3.583 3.583 4.111 -0.528 RESID 108 (V): C 175.869 175.869 175.878 -0.009 RESID 108 (V): CA 63.154 63.154 62.997 0.157 RESID 108 (V): CB 35.043 35.043 32.513 2.530 RESID 108 (V): H 9.197 9.197 7.868 1.329 RESID 109 (G): N 101.297 101.297 105.735 -4.438 RESID 109 (G): C 173.935 173.935 172.006 1.929 RESID 109 (G): CA 46.807 46.807 44.027 2.780 RESID 109 (G): H 6.612 6.612 7.595 -0.983 RESID 110 (H): N 124.572 124.572 120.052 4.520 RESID 110 (H): HA 5.064 5.064 4.942 0.122 RESID 110 (H): C 175.634 175.634 173.595 2.039 RESID 110 (H): CA 58.135 58.135 55.312 2.823 RESID 110 (H): CB 34.416 34.416 33.150 1.266 RESID 110 (H): H 8.994 8.994 8.039 0.955 RESID 111 (L): N 120.339 120.339 126.631 -6.292 RESID 111 (L): HA 3.913 3.913 4.291 -0.378 RESID 111 (L): C 177.827 177.827 176.468 1.359 RESID 111 (L): CA 56.961 56.961 54.249 2.712 RESID 111 (L): CB 44.168 44.168 43.069 1.099 RESID 111 (L): H 8.254 8.254 7.584 0.670 RESID 112 (K): N 123.707 123.707 118.877 4.830 RESID 112 (K): HA 3.965 3.965 4.372 -0.407 RESID 112 (K): C 177.859 177.859 177.273 0.586 RESID 112 (K): CA 58.483 58.483 55.388 3.095 RESID 112 (K): CB 35.050 35.050 33.430 1.620 RESID 112 (K): H 7.769 7.769 8.091 -0.322 RESID 113 (K): N 128.398 128.398 120.861 7.537 RESID 113 (K): HA 3.652 3.652 4.174 -0.522 RESID 113 (K): C 179.448 179.448 178.056 1.392 RESID 113 (K): CA 62.054 62.054 58.760 3.294 RESID 113 (K): CB 32.900 32.900 32.311 0.589 RESID 113 (K): H 9.618 9.618 8.690 0.928 RESID 114 (E): N 122.800 122.800 119.110 3.690 RESID 114 (E): HA 3.895 3.895 3.777 0.118 RESID 114 (E): C 179.646 179.646 177.730 1.916 RESID 114 (E): CA 61.868 61.868 58.840 3.028 RESID 114 (E): CB 29.505 29.505 28.182 1.323 RESID 114 (E): H 9.504 9.504 8.106 1.398 RESID 115 (L): N 120.459 120.459 118.120 2.339 RESID 115 (L): HA 3.840 3.840 4.044 -0.204 RESID 115 (L): C 180.220 180.220 179.384 0.836 RESID 115 (L): CA 57.391 57.391 57.369 0.022 RESID 115 (L): CB 42.800 42.800 40.929 1.871 RESID 115 (L): H 6.999 6.999 7.609 -0.610 RESID 116 (A): N 124.933 124.933 120.859 4.074 RESID 116 (A): HA 3.564 3.564 4.000 -0.436 RESID 116 (A): C 179.793 179.793 179.354 0.439 RESID 116 (A): CA 56.887 56.887 54.617 2.270 RESID 116 (A): CB 18.256 18.256 18.195 0.061 RESID 116 (A): H 8.268 8.268 8.487 -0.219 RESID 117 (G): N 102.618 102.618 105.601 -2.983 RESID 117 (G): C 179.378 179.378 174.807 4.571 RESID 117 (G): CA 47.648 47.648 46.367 1.281 RESID 117 (G): H 7.850 7.850 7.715 0.135 RESID 118 (A): N 121.834 121.834 123.157 -1.323 RESID 118 (A): HA 3.347 3.347 4.364 -1.017 RESID 118 (A): C 175.710 175.710 179.305 -3.595 RESID 118 (A): CA 53.830 53.830 53.998 -0.168 RESID 118 (A): CB 21.351 21.351 19.762 1.589 RESID 118 (A): H 6.711 6.711 7.519 -0.808 RESID 119 (L): N 115.513 115.513 119.302 -3.789 RESID 119 (L): HA 3.689 3.689 4.195 -0.506 RESID 119 (L): C 179.403 179.403 179.140 0.263 RESID 119 (L): CA 57.867 57.867 56.164 1.702 RESID 119 (L): CB 43.403 43.403 40.242 3.160 RESID 119 (L): H 7.751 7.751 7.700 0.051 RESID 120 (A): N 126.169 126.169 123.046 3.123 RESID 120 (A): HA 3.396 3.396 3.906 -0.510 RESID 120 (A): C 180.028 180.028 179.676 0.352 RESID 120 (A): CA 58.470 58.470 55.067 3.403 RESID 120 (A): CB 17.311 17.311 18.004 -0.693 RESID 120 (A): H 8.677 8.677 8.249 0.428 RESID 121 (Y): N 117.202 117.202 117.250 -0.048 RESID 121 (Y): HA 3.804 3.804 4.211 -0.407 RESID 121 (Y): C 179.190 179.190 178.247 0.943 RESID 121 (Y): CA 62.446 62.446 61.923 0.523 RESID 121 (Y): CB 41.175 41.175 38.243 2.932 RESID 121 (Y): H 7.814 7.814 7.576 0.238 RESID 122 (I): N 118.376 118.376 119.282 -0.906 RESID 122 (I): HA 3.221 3.221 3.805 -0.584 RESID 122 (I): C 179.567 179.567 177.632 1.935 RESID 122 (I): CA 65.709 65.709 64.193 1.516 RESID 122 (I): CB 39.364 39.364 37.819 1.545 RESID 122 (I): H 6.700 6.700 7.740 -1.040 RESID 123 (M): N 118.715 118.715 120.599 -1.884 RESID 123 (M): HA 3.930 3.930 4.249 -0.319 RESID 123 (M): CA 60.578 60.578 57.777 2.801 RESID 123 (M): H 7.875 7.875 8.177 -0.302 RESID 124 (D): N 122.640 122.640 119.301 3.339 RESID 124 (D): HA 4.024 4.024 4.397 -0.373 RESID 124 (D): C 178.465 178.465 177.636 0.829 RESID 124 (D): CA 58.125 58.125 56.772 1.353 RESID 124 (D): CB 40.239 40.239 41.066 -0.827 RESID 124 (D): H 8.982 8.982 8.108 0.874 RESID 125 (N): N 114.175 114.175 115.383 -1.208 RESID 125 (N): HA 4.355 4.355 4.735 -0.380 RESID 125 (N): C 178.251 178.251 174.532 3.719 RESID 125 (N): CA 54.217 54.217 53.260 0.957 RESID 125 (N): CB 39.514 39.514 39.393 0.121 RESID 125 (N): H 6.852 6.852 7.724 -0.872 RESID 126 (K): N 117.400 117.400 116.697 0.703 RESID 126 (K): HA 3.637 3.637 4.027 -0.390 RESID 126 (K): C 173.105 173.105 176.405 -3.300 RESID 126 (K): CA 58.019 58.019 56.883 1.136 RESID 126 (K): CB 29.937 29.937 29.590 0.347 RESID 126 (K): H 7.470 7.470 7.552 -0.082 RESID 127 (L): N 116.607 116.607 117.358 -0.751 RESID 127 (L): HA 3.888 3.888 4.042 -0.154 RESID 127 (L): C 177.241 177.241 176.399 0.842 RESID 127 (L): CA 57.037 57.037 56.904 0.133 RESID 127 (L): CB 44.944 44.944 42.486 2.458 RESID 127 (L): H 8.129 8.129 7.828 0.301 RESID 128 (A): N 116.230 116.230 114.292 1.938 RESID 128 (A): HA 4.556 4.556 4.417 0.139 RESID 128 (A): C 177.739 177.739 175.035 2.704 RESID 128 (A): CA 51.924 51.924 51.092 0.832 RESID 128 (A): CB 23.349 23.349 21.446 1.903 RESID 128 (A): H 6.989 6.989 7.218 -0.229 RESID 129 (Q): N 122.261 122.261 118.802 3.459 RESID 129 (Q): HA 4.193 4.193 4.499 -0.306 RESID 129 (Q): C 176.405 176.405 174.370 2.035 RESID 129 (Q): CA 56.131 56.131 54.133 1.998 RESID 129 (Q): CB 31.112 31.112 30.485 0.627 RESID 129 (Q): H 9.297 9.297 7.885 1.412 RESID 130 (I): N 124.990 124.990 125.266 -0.276 RESID 130 (I): HA 4.389 4.389 4.197 0.192 RESID 130 (I): C 175.622 175.622 174.262 1.360 RESID 130 (I): CA 61.128 61.128 60.465 0.662 RESID 130 (I): CB 40.502 40.502 37.769 2.733 RESID 130 (I): H 8.241 8.241 8.621 -0.380 RESID 131 (E): N 127.920 127.920 128.054 -0.134 RESID 131 (E): HA 4.459 4.459 4.728 -0.269 RESID 131 (E): C 176.434 176.434 175.598 0.836 RESID 131 (E): CA 55.043 55.043 54.596 0.447 RESID 131 (E): H 8.550 8.550 8.047 0.503 RESID 132 (G): N 110.782 110.782 113.095 -2.313 RESID 132 (G): C 176.678 176.678 173.120 3.558 RESID 132 (G): CA 45.486 45.486 44.361 1.125 RESID 132 (G): H 8.803 8.803 8.338 0.465 RESID 133 (V): N 122.743 122.743 122.546 0.197 RESID 133 (V): HA 4.458 4.458 4.444 0.014 RESID 133 (V): C 171.962 171.962 174.594 -2.632 RESID 133 (V): CA 60.701 60.701 61.882 -1.181 RESID 133 (V): CB 37.576 37.576 36.600 0.976 RESID 133 (V): H 8.218 8.218 8.776 -0.558 RESID 134 (V): N 129.436 129.436 125.336 4.100 RESID 134 (V): HA 4.246 4.246 4.688 -0.442 RESID 134 (V): C 175.045 175.045 174.608 0.437 RESID 134 (V): CA 60.410 60.410 59.297 1.113 RESID 134 (V): H 7.724 7.724 8.438 -0.714 RESID 135 (P): HA 4.009 4.009 4.441 -0.432 RESID 135 (P): CA 64.896 64.896 64.253 0.643 RESID 135 (P): CB 32.700 32.700 31.821 0.879 RESID 136 (F): N 114.326 114.326 118.683 -4.357 RESID 136 (F): HA 4.151 4.151 4.281 -0.130 RESID 136 (F): C 176.141 176.141 176.452 -0.311 RESID 136 (F): CA 56.884 56.884 59.289 -2.405 RESID 136 (F): CB 39.774 39.774 39.298 0.476 RESID 136 (F): H 6.836 6.836 8.029 -1.193 RESID 137 (G): N 104.766 104.766 104.840 -0.074 RESID 137 (G): C 174.293 174.293 174.119 0.174 RESID 137 (G): CA 46.785 46.785 45.165 1.620 RESID 137 (G): H 8.246 8.246 7.808 0.438 RESID 138 (A): N 121.881 121.881 120.423 1.458 RESID 138 (A): HA 3.781 3.781 4.174 -0.393 RESID 138 (A): C 176.160 176.160 177.130 -0.970 RESID 138 (A): CA 54.910 54.910 52.497 2.413 RESID 138 (A): CB 19.327 19.327 17.320 2.007 RESID 138 (A): H 8.006 8.006 8.130 -0.124 RESID 139 (N): N 113.333 113.333 116.936 -3.603 RESID 139 (N): HA 4.453 4.453 4.468 -0.015 RESID 139 (N): C 178.321 178.321 175.026 3.295 RESID 139 (N): CA 53.258 53.258 55.126 -1.868 RESID 139 (N): CB 39.189 39.189 38.620 0.569 RESID 139 (N): H 7.816 7.816 8.866 -1.050 RESID 140 (N): N 122.304 122.304 116.965 5.339 RESID 140 (N): HA 4.091 4.091 4.953 -0.862 RESID 140 (N): C 176.004 176.004 174.651 1.353 RESID 140 (N): CA 54.250 54.250 52.286 1.964 RESID 140 (N): CB 40.114 40.114 40.896 -0.782 RESID 140 (N): H 7.583 7.583 8.091 -0.508 RESID 141 (A): N 121.529 121.529 124.016 -2.487 RESID 141 (A): HA 3.629 3.629 4.235 -0.606 RESID 141 (A): C 175.797 175.797 177.446 -1.649 RESID 141 (A): CA 54.391 54.391 53.263 1.128 RESID 141 (A): CB 20.390 20.390 18.793 1.597 RESID 141 (A): H 7.986 7.986 8.240 -0.254 RESID 142 (F): N 113.439 113.439 116.945 -3.506 RESID 142 (F): C 178.900 178.900 176.055 2.845 RESID 142 (F): CB 42.402 42.402 39.268 3.134 RESID 142 (F): H 8.092 8.092 7.232 0.860 RESID 143 (T): N 114.555 114.555 117.247 -2.692 RESID 143 (T): HA 5.039 5.039 4.539 0.500 RESID 143 (T): C 177.259 177.259 173.983 3.276 RESID 143 (T): CA 61.022 61.022 63.462 -2.440 RESID 143 (T): H 7.856 7.856 8.367 -0.511 RESID 144 (M): N 123.225 123.225 124.517 -1.292 RESID 144 (M): HA 4.861 4.861 4.790 0.071 RESID 144 (M): C 173.150 173.150 173.287 -0.137 RESID 144 (M): CA 53.809 53.809 52.127 1.683 RESID 144 (M): CB 37.419 37.419 32.867 4.552 RESID 144 (M): H 8.720 8.720 8.257 0.463 RESID 145 (P): HA 4.257 4.257 4.866 -0.609 RESID 145 (P): CA 63.520 63.520 62.948 0.572 RESID 145 (P): CB 33.585 33.585 31.744 1.841 RESID 146 (L): N 117.009 117.009 125.949 -8.940 RESID 146 (L): HA 4.333 4.333 4.699 -0.366 RESID 146 (L): C 174.470 174.470 175.599 -1.129 RESID 146 (L): CA 54.218 54.218 53.652 0.566 RESID 146 (L): CB 47.198 47.198 45.625 1.573 RESID 146 (L): H 7.300 7.300 8.242 -0.942 RESID 147 (H): N 128.727 128.727 125.410 3.317 RESID 147 (H): HA 4.703 4.703 5.156 -0.453 RESID 147 (H): C 175.525 175.525 174.374 1.151 RESID 147 (H): CA 56.550 56.550 54.478 2.072 RESID 147 (H): CB 33.193 33.193 30.645 2.548 RESID 147 (H): H 9.005 9.005 8.520 0.485 RESID 148 (M): N 127.504 127.504 125.524 1.980 RESID 148 (M): HA 5.093 5.093 5.157 -0.064 RESID 148 (M): C 176.063 176.063 176.029 0.034 RESID 148 (M): CA 55.102 55.102 53.724 1.378 RESID 148 (M): CB 37.754 37.754 33.348 4.406 RESID 148 (M): H 8.577 8.577 9.000 -0.423 RESID 149 (T): N 117.214 117.214 121.275 -4.061 RESID 149 (T): HA 4.442 4.442 4.725 -0.283 RESID 149 (T): C 175.611 175.611 173.725 1.886 RESID 149 (T): CA 62.210 62.210 62.349 -0.139 RESID 149 (T): CB 71.462 71.462 68.486 2.976 RESID 149 (T): H 8.562 8.562 8.985 -0.423 RESID 150 (F): N 123.446 123.446 129.310 -5.864 RESID 150 (F): HA 4.763 4.763 4.933 -0.170 RESID 150 (F): C 173.281 173.281 173.654 -0.373 RESID 150 (F): CA 57.166 57.166 57.255 -0.090 RESID 150 (F): CB 43.215 43.215 41.606 1.609 RESID 150 (F): H 8.063 8.063 8.764 -0.701 RESID 151 (W): N 124.626 124.626 126.166 -1.540 RESID 151 (W): HA 4.737 4.737 5.746 -1.009 RESID 151 (W): C 174.581 174.581 175.987 -1.406 RESID 151 (W): CA 55.662 55.662 55.586 0.076 RESID 151 (W): CB 33.560 33.560 33.033 0.527 RESID 151 (W): H 8.705 8.705 8.705 0.000 RESID 152 (G): N 107.917 107.917 105.859 2.058 RESID 152 (G): C 176.205 176.205 172.103 4.102 RESID 152 (G): CA 47.404 47.404 45.466 1.938 RESID 152 (G): H 8.056 8.056 8.685 -0.629 RESID 153 (K): N 121.060 121.060 120.076 0.984 RESID 153 (K): HA 4.399 4.399 4.837 -0.438 RESID 153 (K): C 172.347 172.347 176.937 -4.590 RESID 153 (K): CA 55.953 55.953 54.316 1.637 RESID 153 (K): CB 34.447 34.447 35.284 -0.837 RESID 153 (K): H 8.806 8.806 8.460 0.346 RESID 154 (E): N 126.172 126.172 123.163 3.009 RESID 154 (E): HA 3.722 3.722 3.935 -0.213 RESID 154 (E): C 179.543 179.543 178.469 1.074 RESID 154 (E): CA 61.053 61.053 60.115 0.938 RESID 154 (E): CB 30.568 30.568 28.874 1.694 RESID 154 (E): H 9.110 9.110 9.108 0.002 RESID 155 (E): N 116.044 116.044 116.182 -0.138 RESID 155 (E): HA 3.939 3.939 4.055 -0.116 RESID 155 (E): C 179.288 179.288 178.244 1.044 RESID 155 (E): CA 59.609 59.609 58.850 0.759 RESID 155 (E): CB 29.862 29.862 28.900 0.962 RESID 155 (E): H 9.054 9.054 8.743 0.311 RESID 156 (N): N 117.975 117.975 116.902 1.073 RESID 156 (N): HA 4.861 4.861 4.861 0.000 RESID 156 (N): C 177.764 177.764 177.234 0.530 RESID 156 (N): CA 53.787 53.787 53.779 0.007 RESID 156 (N): CB 41.140 41.140 38.799 2.341 RESID 156 (N): H 8.049 8.049 7.743 0.306 RESID 157 (R): N 123.887 123.887 120.656 3.231 RESID 157 (R): HA 1.923 1.923 3.987 -2.064 RESID 157 (R): C 175.069 175.069 178.233 -3.164 RESID 157 (R): CA 61.298 61.298 58.847 2.451 RESID 157 (R): CB 32.175 32.175 29.428 2.747 RESID 157 (R): H 7.438 7.438 8.098 -0.660 RESID 158 (K): N 120.763 120.763 119.987 0.776 RESID 158 (K): HA 3.557 3.557 4.062 -0.505 RESID 158 (K): C 179.222 179.222 178.560 0.662 RESID 158 (K): CA 60.250 60.250 59.690 0.560 RESID 158 (K): CB 32.547 32.547 32.120 0.427 RESID 158 (K): H 8.281 8.281 7.959 0.322 RESID 159 (A): N 122.126 122.126 121.346 0.780 RESID 159 (A): HA 3.815 3.815 4.131 -0.316 RESID 159 (A): C 178.401 178.401 180.212 -1.811 RESID 159 (A): CA 55.847 55.847 54.800 1.047 RESID 159 (A): CB 19.474 19.474 18.056 1.418 RESID 159 (A): H 7.869 7.869 7.685 0.184 RESID 160 (V): N 118.843 118.843 118.802 0.041 RESID 160 (V): HA 3.027 3.027 3.580 -0.553 RESID 160 (V): C 182.541 182.541 178.211 4.330 RESID 160 (V): CA 68.174 68.174 66.367 1.808 RESID 160 (V): CB 32.228 32.228 31.213 1.015 RESID 160 (V): H 7.400 7.400 8.239 -0.839 RESID 161 (S): N 115.825 115.825 115.859 -0.034 RESID 161 (S): HA 3.494 3.494 3.981 -0.487 RESID 161 (S): C 177.700 177.700 176.402 1.298 RESID 161 (S): CA 63.517 63.517 62.313 1.204 RESID 161 (S): CB 63.530 63.530 62.925 0.605 RESID 161 (S): H 7.781 7.781 8.227 -0.446 RESID 162 (D): N 122.654 122.654 121.412 1.242 RESID 162 (D): HA 4.024 4.024 4.279 -0.255 RESID 162 (D): C 181.188 181.188 178.209 2.979 RESID 162 (D): CA 58.147 58.147 57.314 0.833 RESID 162 (D): CB 40.761 40.761 41.001 -0.240 RESID 162 (D): H 9.024 9.024 7.973 1.051 RESID 163 (Q): N 121.737 121.737 118.989 2.748 RESID 163 (Q): HA 3.917 3.917 4.088 -0.171 RESID 163 (Q): C 179.677 179.677 178.605 1.072 RESID 163 (Q): CA 58.897 58.897 58.228 0.668 RESID 163 (Q): CB 27.137 27.137 28.396 -1.259 RESID 163 (Q): H 7.306 7.306 7.606 -0.300 RESID 164 (L): N 118.164 118.164 120.248 -2.084 RESID 164 (L): HA 3.745 3.745 4.016 -0.271 RESID 164 (L): C 178.357 178.357 179.310 -0.953 RESID 164 (L): CA 59.308 59.308 57.657 1.651 RESID 164 (L): CB 41.517 41.517 41.725 -0.208 RESID 164 (L): H 7.537 7.537 8.039 -0.502 RESID 165 (K): N 122.529 122.529 117.101 5.428 RESID 165 (K): HA 3.908 3.908 4.093 -0.185 RESID 165 (K): C 180.698 180.698 178.543 2.155 RESID 165 (K): CA 60.571 60.571 58.405 2.166 RESID 165 (K): CB 33.353 33.353 32.185 1.168 RESID 165 (K): H 8.155 8.155 7.941 0.214 RESID 166 (K): N 121.075 121.075 118.736 2.339 RESID 166 (K): HA 3.667 3.667 4.075 -0.408 RESID 166 (K): C 181.334 181.334 178.655 2.679 RESID 166 (K): CA 59.706 59.706 58.785 0.921 RESID 166 (K): H 7.549 7.549 7.888 -0.339 RESID 167 (H): N 116.575 116.575 115.791 0.784 RESID 167 (H): HA 4.151 4.151 4.538 -0.387 RESID 167 (H): C 177.661 177.661 175.958 1.703 RESID 167 (H): CA 56.833 56.833 56.852 -0.020 RESID 167 (H): CB 33.847 33.847 31.809 2.038 RESID 167 (H): H 7.033 7.033 8.015 -0.982 RESID 168 (G): N 107.239 107.239 107.699 -0.460 RESID 168 (G): C 174.754 174.754 173.608 1.146 RESID 168 (G): CA 46.379 46.379 45.288 1.091 RESID 168 (G): H 7.472 7.472 7.888 -0.416 RESID 169 (F): N 120.389 120.389 119.526 0.863 RESID 169 (F): C 174.695 174.695 173.989 0.706 RESID 169 (F): CB 42.999 42.999 42.028 0.971 RESID 169 (F): H 7.674 7.674 7.535 0.139 RESID 170 (K): N 121.445 121.445 123.504 -2.059 RESID 170 (K): HA 4.070 4.070 4.750 -0.680 RESID 170 (K): C 174.927 174.927 174.558 0.369 RESID 170 (K): CA 56.553 56.553 55.747 0.806 RESID 170 (K): CB 35.661 35.661 35.080 0.581 RESID 170 (K): H 8.062 8.062 8.711 -0.649 N HA C CA CB H RESID 52 (D): 2.207 -0.218 -0.097 -0.420 1.054 -0.366 RESID 53 (E): 2.085 -0.296 -1.130 -0.952 0.332 0.258 RESID 54 (E): 3.282 -0.211 -1.399 -1.922 1.044 -0.191 RESID 55 (V): 1.865 0.044 0.446 -1.388 1.736 0.327 RESID 56 (D): 2.011 -0.088 1.807 -0.042 1.256 0.525 RESID 57 (S): -2.166 -0.558 1.028 2.042 -1.406 -0.167 RESID 58 (V): 1.473 -0.450 0.310 0.348 2.567 0.159 RESID 59 (L): 1.685 -0.650 2.056 0.413 0.872 -0.399 RESID 60 (F): -0.393 0.198 1.013 -3.391 -2.065 -0.103 RESID 61 (G): -1.014 ----- -0.589 0.674 ----- -0.622 RESID 62 (S): -1.038 0.257 -1.365 0.211 2.381 0.164 RESID 63 (L): -2.727 -0.429 -0.269 1.212 3.641 -0.369 RESID 64 (R): 3.428 -0.485 1.235 0.826 -0.170 -0.220 RESID 65 (G): 2.314 ----- -0.261 1.757 ----- -0.197 RESID 66 (H): 0.436 -0.238 0.517 3.390 5.733 -1.467 RESID 67 (V): -1.572 -0.038 -0.632 0.400 2.000 1.294 RESID 68 (V): -4.874 0.466 -0.714 -3.827 4.113 0.824 RESID 69 (G): 0.215 ----- -0.027 0.909 ----- 1.281 RESID 70 (L): -6.588 -0.070 2.554 0.862 0.025 -0.804 RESID 71 (R): -1.519 -0.322 0.641 0.996 1.165 0.465 RESID 72 (Y): -1.714 -0.337 -1.445 -2.412 -0.826 -0.463 RESID 73 (Y): 0.206 -0.844 -0.113 -1.512 ----- -1.166 RESID 74 (T): -2.180 0.089 1.326 -0.550 -0.416 0.199 RESID 75 (G): -1.232 ----- 0.192 1.454 ----- -0.843 RESID 76 (V): 6.751 -0.657 2.299 2.177 1.044 0.445 RESID 77 (V): 2.693 -0.463 -0.251 1.298 2.035 0.750 RESID 78 (N): 2.605 -0.216 -1.486 -1.039 2.300 -0.883 RESID 79 (N): -1.920 -0.596 2.820 -0.033 0.432 -0.739 RESID 80 (N): 2.133 -1.302 0.217 3.398 -0.952 0.800 RESID 81 (E): -1.188 -0.377 0.400 1.218 2.256 -0.741 RESID 82 (M): 3.315 -0.167 1.591 1.962 -1.039 -0.587 RESID 83 (V): -5.438 -0.644 0.862 0.470 0.486 -1.001 RESID 84 (A): -3.567 -0.347 0.352 1.248 1.746 -0.331 RESID 85 (L): -3.066 0.375 1.395 -0.582 1.546 -0.685 RESID 86 (Q): -0.491 -0.364 0.704 1.470 1.497 0.431 RESID 87 (R): 6.686 ----- 0.824 ----- -0.590 0.664 RESID 88 (D): -0.927 0.238 ----- -1.488 2.825 -0.318 RESID 89 (P): ----- 0.153 1.359 0.481 0.605 ----- RESID 90 (N): 0.592 -0.168 1.602 -0.793 1.099 -0.607 RESID 91 (N): 4.205 -0.576 ----- 1.508 1.982 -1.149 RESID 92 (P): ----- -0.595 -0.292 -0.315 0.222 ----- RESID 93 (Y): 1.427 -0.847 1.605 2.146 1.312 -0.451 RESID 94 (D): -3.834 -0.536 -0.217 1.250 3.969 -1.345 RESID 95 (K): 6.948 -0.188 1.201 0.378 -0.124 0.446 RESID 96 (N): 2.587 -0.288 -1.666 -0.113 1.427 -0.210 RESID 97 (A): -4.932 -0.727 ----- 2.631 1.698 -0.411 RESID 98 (I): 1.303 -0.080 0.945 1.584 4.487 1.168 RESID 99 (K): -2.389 -0.739 0.683 2.178 2.716 0.570 RESID 100 (V): -6.852 -0.454 -0.380 0.114 ----- -0.629 RESID 101 (N): 2.884 -0.358 1.254 -0.351 0.253 0.196 RESID 102 (N): -3.102 -0.582 1.522 0.195 0.150 -0.415 RESID 103 (V): 4.724 -0.542 0.116 1.637 1.079 0.447 RESID 104 (N): -1.470 -0.150 -0.015 -0.128 0.604 -1.121 RESID 105 (G): 0.614 ----- 0.787 1.322 ----- -0.201 RESID 106 (N): -0.364 -0.366 0.608 0.577 1.339 -1.113 RESID 107 (Q): 1.874 -0.124 0.620 3.490 ----- -0.351 RESID 108 (V): 5.302 -0.528 -0.009 0.157 2.530 1.329 RESID 109 (G): -4.438 ----- 1.929 2.780 ----- -0.983 RESID 110 (H): 4.520 0.122 2.039 2.823 1.266 0.955 RESID 111 (L): -6.292 -0.378 1.359 2.712 1.099 0.670 RESID 112 (K): 4.830 -0.407 0.586 3.095 1.620 -0.322 RESID 113 (K): 7.537 -0.522 1.392 3.294 0.589 0.928 RESID 114 (E): 3.690 0.118 1.916 3.028 1.323 1.398 RESID 115 (L): 2.339 -0.204 0.836 0.022 1.871 -0.610 RESID 116 (A): 4.074 -0.436 0.439 2.270 0.061 -0.219 RESID 117 (G): -2.983 ----- 4.571 1.281 ----- 0.135 RESID 118 (A): -1.323 -1.017 -3.595 -0.168 1.589 -0.808 RESID 119 (L): -3.789 -0.506 0.263 1.702 3.160 0.051 RESID 120 (A): 3.123 -0.510 0.352 3.403 -0.693 0.428 RESID 121 (Y): -0.048 -0.407 0.943 0.523 2.932 0.238 RESID 122 (I): -0.906 -0.584 1.935 1.516 1.545 -1.040 RESID 123 (M): -1.884 -0.319 ----- 2.801 ----- -0.302 RESID 124 (D): 3.339 -0.373 0.829 1.353 -0.827 0.874 RESID 125 (N): -1.208 -0.380 3.719 0.957 0.121 -0.872 RESID 126 (K): 0.703 -0.390 -3.300 1.136 0.347 -0.082 RESID 127 (L): -0.751 -0.154 0.842 0.133 2.458 0.301 RESID 128 (A): 1.938 0.139 2.704 0.832 1.903 -0.229 RESID 129 (Q): 3.459 -0.306 2.035 1.998 0.627 1.412 RESID 130 (I): -0.276 0.192 1.360 0.662 2.733 -0.380 RESID 131 (E): -0.134 -0.269 0.836 0.447 ----- 0.503 RESID 132 (G): -2.313 ----- 3.558 1.125 ----- 0.465 RESID 133 (V): 0.197 0.014 -2.632 -1.181 0.976 -0.558 RESID 134 (V): 4.100 -0.442 0.437 1.113 ----- -0.714 RESID 135 (P): ----- -0.432 ----- 0.643 0.879 ----- RESID 136 (F): -4.357 -0.130 -0.311 -2.405 0.476 -1.193 RESID 137 (G): -0.074 ----- 0.174 1.620 ----- 0.438 RESID 138 (A): 1.458 -0.393 -0.970 2.413 2.007 -0.124 RESID 139 (N): -3.603 -0.015 3.295 -1.868 0.569 -1.050 RESID 140 (N): 5.339 -0.862 1.353 1.964 -0.782 -0.508 RESID 141 (A): -2.487 -0.606 -1.649 1.128 1.597 -0.254 RESID 142 (F): -3.506 ----- 2.845 ----- 3.134 0.860 RESID 143 (T): -2.692 0.500 3.276 -2.440 ----- -0.511 RESID 144 (M): -1.292 0.071 -0.137 1.683 4.552 0.463 RESID 145 (P): ----- -0.609 ----- 0.572 1.841 ----- RESID 146 (L): -8.940 -0.366 -1.129 0.566 1.573 -0.942 RESID 147 (H): 3.317 -0.453 1.151 2.072 2.548 0.485 RESID 148 (M): 1.980 -0.064 0.034 1.378 4.406 -0.423 RESID 149 (T): -4.061 -0.283 1.886 -0.139 2.976 -0.423 RESID 150 (F): -5.864 -0.170 -0.373 -0.090 1.609 -0.701 RESID 151 (W): -1.540 -1.009 -1.406 0.076 0.527 0.000 RESID 152 (G): 2.058 ----- 4.102 1.938 ----- -0.629 RESID 153 (K): 0.984 -0.438 -4.590 1.637 -0.837 0.346 RESID 154 (E): 3.009 -0.213 1.074 0.938 1.694 0.002 RESID 155 (E): -0.138 -0.116 1.044 0.759 0.962 0.311 RESID 156 (N): 1.073 0.000 0.530 0.007 2.341 0.306 RESID 157 (R): 3.231 -2.064 -3.164 2.451 2.747 -0.660 RESID 158 (K): 0.776 -0.505 0.662 0.560 0.427 0.322 RESID 159 (A): 0.780 -0.316 -1.811 1.047 1.418 0.184 RESID 160 (V): 0.041 -0.553 4.330 1.808 1.015 -0.839 RESID 161 (S): -0.034 -0.487 1.298 1.204 0.605 -0.446 RESID 162 (D): 1.242 -0.255 2.979 0.833 -0.240 1.051 RESID 163 (Q): 2.748 -0.171 1.072 0.668 -1.259 -0.300 RESID 164 (L): -2.084 -0.271 -0.953 1.651 -0.208 -0.502 RESID 165 (K): 5.428 -0.185 2.155 2.166 1.168 0.214 RESID 166 (K): 2.339 -0.408 2.679 0.921 ----- -0.339 RESID 167 (H): 0.784 -0.387 1.703 -0.020 2.038 -0.982 RESID 168 (G): -0.460 ----- 1.146 1.091 ----- -0.416 RESID 169 (F): 0.863 ----- 0.706 ----- 0.971 0.139 RESID 170 (K): -2.059 -0.680 0.369 0.806 0.581 -0.649 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 115 Average Difference: -0.200 +/- 3.200 ppm DATA CS_STAT_INFO HA RMS: 0.517 ppm Count: 128 Average Difference: 0.335 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.703 ppm Count: 114 Average Difference: -0.638 +/- 1.586 ppm DATA CS_STAT_INFO CA RMS: 1.629 ppm Count: 117 Average Difference: -0.792 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 1.896 ppm Count: 101 Average Difference: -1.281 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 115 Average Difference: 0.117 +/- 0.667 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.183 -0.051 RESID 51 (S): C 175.388 175.388 174.801 0.587 RESID 51 (S): CA 59.546 59.546 60.405 -0.859 RESID 51 (S): CB 64.627 64.627 63.443 1.184 RESID 52 (D): N 122.751 122.751 120.026 2.725 RESID 52 (D): HA 4.228 4.228 4.516 -0.288 RESID 52 (D): C 177.122 177.122 178.631 -1.509 RESID 52 (D): CA 55.747 55.747 56.649 -0.902 RESID 52 (D): CB 41.668 41.668 40.534 1.134 RESID 52 (D): H 8.271 8.271 8.372 -0.101 RESID 53 (E): N 120.650 120.650 118.212 2.438 RESID 53 (E): HA 3.915 3.915 4.331 -0.416 RESID 53 (E): C 177.380 177.380 177.112 0.268 RESID 53 (E): CA 57.670 57.670 57.075 0.595 RESID 53 (E): CB 31.096 31.096 29.762 1.334 RESID 53 (E): H 7.911 7.911 7.803 0.108 RESID 54 (E): N 122.537 122.537 119.336 3.201 RESID 54 (E): HA 3.982 3.982 4.550 -0.568 RESID 54 (E): C 177.364 177.364 176.713 0.651 RESID 54 (E): CA 57.235 57.235 54.508 2.727 RESID 54 (E): CB 30.913 30.913 29.823 1.089 RESID 54 (E): H 7.938 7.938 7.559 0.379 RESID 55 (V): N 121.421 121.421 116.477 4.944 RESID 55 (V): HA 3.820 3.820 3.969 -0.149 RESID 55 (V): C 176.642 176.642 175.815 0.827 RESID 55 (V): CA 63.079 63.079 63.597 -0.518 RESID 55 (V): CB 33.839 33.839 32.058 1.781 RESID 55 (V): H 7.773 7.773 7.568 0.205 RESID 56 (D): N 124.256 124.256 121.007 3.249 RESID 56 (D): HA 4.321 4.321 4.711 -0.390 RESID 56 (D): C 176.628 176.628 175.714 0.914 RESID 56 (D): CA 55.306 55.306 53.676 1.630 RESID 56 (D): CB 41.796 41.796 42.069 -0.273 RESID 56 (D): H 8.109 8.109 8.181 -0.072 RESID 57 (S): N 116.602 116.602 119.175 -2.573 RESID 57 (S): HA 4.171 4.171 4.782 -0.611 RESID 57 (S): C 174.493 174.493 174.638 -0.145 RESID 57 (S): CA 59.127 59.127 58.265 0.862 RESID 57 (S): CB 65.240 65.240 63.727 1.513 RESID 57 (S): H 7.650 7.650 8.523 -0.873 RESID 58 (V): N 121.062 121.062 121.297 -0.235 RESID 58 (V): HA 4.343 4.343 4.540 -0.197 RESID 58 (V): C 175.102 175.102 175.592 -0.490 RESID 58 (V): CA 60.699 60.699 60.578 0.121 RESID 58 (V): CB 35.738 35.738 33.585 2.153 RESID 58 (V): H 9.140 9.140 8.402 0.738 RESID 59 (L): N 124.289 124.289 125.196 -0.907 RESID 59 (L): HA 3.208 3.208 4.014 -0.806 RESID 59 (L): C 178.716 178.716 176.202 2.514 RESID 59 (L): CA 55.431 55.431 54.318 1.113 RESID 59 (L): CB 42.527 42.527 41.072 1.455 RESID 59 (L): H 7.899 7.899 8.172 -0.273 RESID 60 (F): N 127.867 127.867 127.296 0.571 RESID 60 (F): HA 4.621 4.621 4.372 0.249 RESID 60 (F): C 177.138 177.138 175.542 1.596 RESID 60 (F): CA 55.668 55.668 59.681 -4.013 RESID 60 (F): CB 38.542 38.542 40.298 -1.756 RESID 60 (F): H 8.895 8.895 8.463 0.432 RESID 61 (G): N 104.204 104.204 104.546 -0.342 RESID 61 (G): C 171.354 171.354 171.970 -0.616 RESID 61 (G): CA 45.147 45.147 44.546 0.601 RESID 61 (G): H 6.803 6.803 7.340 -0.537 RESID 62 (S): N 115.283 115.283 115.713 -0.430 RESID 62 (S): HA 5.415 5.415 5.228 0.187 RESID 62 (S): C 172.742 172.742 174.087 -1.345 RESID 62 (S): CA 57.782 57.782 56.936 0.846 RESID 62 (S): CB 68.090 68.090 65.602 2.488 RESID 62 (S): H 8.545 8.545 8.398 0.147 RESID 63 (L): N 120.955 120.955 122.920 -1.965 RESID 63 (L): HA 4.320 4.320 4.611 -0.291 RESID 63 (L): C 175.455 175.455 176.931 -1.476 RESID 63 (L): CA 55.175 55.175 54.117 1.058 RESID 63 (L): CB 48.522 48.522 43.467 5.055 RESID 63 (L): H 8.641 8.641 8.399 0.242 RESID 64 (R): N 125.221 125.221 116.281 8.940 RESID 64 (R): HA 4.725 4.725 5.322 -0.597 RESID 64 (R): C 176.629 176.629 176.714 -0.085 RESID 64 (R): CA 55.584 55.584 55.269 0.315 RESID 64 (R): CB 31.603 31.603 32.174 -0.571 RESID 64 (R): H 8.289 8.289 8.462 -0.173 RESID 65 (G): N 112.442 112.442 108.831 3.611 RESID 65 (G): C 172.784 172.784 173.096 -0.312 RESID 65 (G): CA 45.566 45.566 44.278 1.288 RESID 65 (G): H 8.540 8.540 7.757 0.783 RESID 66 (H): N 117.440 117.440 118.515 -1.075 RESID 66 (H): HA 4.984 4.984 4.856 0.128 RESID 66 (H): C 174.571 174.571 174.961 -0.390 RESID 66 (H): CA 57.791 57.791 55.620 2.171 RESID 66 (H): CB 35.851 35.851 31.668 4.183 RESID 66 (H): H 6.699 6.699 8.443 -1.744 RESID 67 (V): N 124.082 124.082 124.349 -0.267 RESID 67 (V): HA 4.080 4.080 4.252 -0.172 RESID 67 (V): C 175.991 175.991 176.374 -0.383 RESID 67 (V): CA 62.350 62.350 61.548 0.801 RESID 67 (V): CB 32.894 32.894 32.071 0.823 RESID 67 (V): H 9.347 9.347 8.670 0.677 RESID 68 (V): N 119.330 119.330 124.008 -4.678 RESID 68 (V): HA 4.983 4.983 4.503 0.480 RESID 68 (V): C 176.940 176.940 177.154 -0.214 RESID 68 (V): CA 60.095 60.095 63.131 -3.036 RESID 68 (V): CB 35.866 35.866 31.695 4.171 RESID 68 (V): H 9.187 9.187 8.792 0.395 RESID 69 (G): N 108.799 108.799 109.849 -1.050 RESID 69 (G): C 176.080 176.080 175.815 0.265 RESID 69 (G): CA 47.754 47.754 47.293 0.461 RESID 69 (G): H 9.160 9.160 8.082 1.078 RESID 70 (L): N 115.170 115.170 121.226 -6.056 RESID 70 (L): HA 4.096 4.096 4.462 -0.366 RESID 70 (L): C 180.919 180.919 178.767 2.152 RESID 70 (L): CA 58.104 58.104 56.396 1.708 RESID 70 (L): CB 41.908 41.908 41.209 0.699 RESID 70 (L): H 6.761 6.761 7.860 -1.099 RESID 71 (R): N 114.239 114.239 115.652 -1.413 RESID 71 (R): HA 3.749 3.749 4.156 -0.407 RESID 71 (R): C 177.953 177.953 177.233 0.720 RESID 71 (R): CA 58.113 58.113 56.825 1.288 RESID 71 (R): CB 30.068 30.068 29.265 0.803 RESID 71 (R): H 8.167 8.167 7.420 0.747 RESID 72 (Y): N 119.348 119.348 121.808 -2.460 RESID 72 (Y): HA 3.815 3.815 4.141 -0.326 RESID 72 (Y): C 174.749 174.749 175.880 -1.131 RESID 72 (Y): CA 58.814 58.814 61.511 -2.697 RESID 72 (Y): CB 37.817 37.817 38.828 -1.011 RESID 72 (Y): H 7.333 7.333 8.009 -0.676 RESID 73 (Y): N 117.827 117.827 115.815 2.012 RESID 73 (Y): HA 3.769 3.769 4.515 -0.746 RESID 73 (Y): C 176.716 176.716 176.567 0.149 RESID 73 (Y): CA 57.384 57.384 59.559 -2.175 RESID 73 (Y): H 6.986 6.986 8.703 -1.717 RESID 74 (T): N 108.253 108.253 110.116 -1.863 RESID 74 (T): HA 4.339 4.339 4.362 -0.023 RESID 74 (T): C 177.109 177.109 175.920 1.189 RESID 74 (T): CA 61.869 61.869 62.270 -0.401 RESID 74 (T): CB 70.817 70.817 71.812 -0.995 RESID 74 (T): H 8.350 8.350 8.445 -0.095 RESID 75 (G): N 111.655 111.655 111.258 0.397 RESID 75 (G): C 173.903 173.903 174.066 -0.163 RESID 75 (G): CA 47.066 47.066 45.997 1.069 RESID 75 (G): H 7.589 7.589 8.567 -0.978 RESID 76 (V): N 122.677 122.677 122.038 0.639 RESID 76 (V): HA 4.159 4.159 4.207 -0.048 RESID 76 (V): C 176.771 176.771 175.809 0.962 RESID 76 (V): CA 61.795 61.795 62.540 -0.745 RESID 76 (V): CB 35.413 35.413 31.947 3.466 RESID 76 (V): H 7.683 7.683 7.447 0.236 RESID 77 (V): N 123.680 123.680 121.982 1.698 RESID 77 (V): HA 4.057 4.057 4.403 -0.346 RESID 77 (V): C 173.920 173.920 174.117 -0.197 RESID 77 (V): CA 61.073 61.073 58.989 2.084 RESID 77 (V): CB 36.582 36.582 34.227 2.354 RESID 77 (V): H 8.470 8.470 7.883 0.587 RESID 78 (N): N 121.071 121.071 118.576 2.495 RESID 78 (N): HA 4.510 4.510 4.660 -0.150 RESID 78 (N): C 174.637 174.637 176.754 -2.117 RESID 78 (N): CA 52.136 52.136 53.487 -1.351 RESID 78 (N): CB 42.117 42.117 39.742 2.375 RESID 78 (N): H 7.519 7.519 8.471 -0.952 RESID 79 (N): N 117.674 117.674 120.063 -2.389 RESID 79 (N): HA 3.785 3.785 4.478 -0.693 RESID 79 (N): C 177.430 177.430 175.090 2.340 RESID 79 (N): CA 55.865 55.865 55.762 0.103 RESID 79 (N): CB 39.073 39.073 38.366 0.707 RESID 79 (N): H 8.069 8.069 8.883 -0.814 RESID 80 (N): N 117.097 117.097 114.200 2.897 RESID 80 (N): HA 3.835 3.835 4.803 -0.968 RESID 80 (N): C 174.497 174.497 174.499 -0.002 RESID 80 (N): CA 55.890 55.890 52.047 3.843 RESID 80 (N): CB 38.364 38.364 37.926 0.438 RESID 80 (N): H 8.810 8.810 8.100 0.710 RESID 81 (E): N 120.093 120.093 121.713 -1.620 RESID 81 (E): HA 4.056 4.056 4.177 -0.121 RESID 81 (E): C 176.013 176.013 175.099 0.914 RESID 81 (E): CA 56.903 56.903 57.243 -0.340 RESID 81 (E): CB 33.459 33.459 30.558 2.901 RESID 81 (E): H 7.224 7.224 7.594 -0.370 RESID 82 (M): N 121.855 121.855 122.770 -0.915 RESID 82 (M): HA 4.633 4.633 4.755 -0.122 RESID 82 (M): C 176.181 176.181 174.850 1.331 RESID 82 (M): CA 56.515 56.515 54.496 2.019 RESID 82 (M): CB 34.397 34.397 34.885 -0.488 RESID 82 (M): H 7.834 7.834 8.385 -0.551 RESID 83 (V): N 112.666 112.666 116.046 -3.380 RESID 83 (V): HA 4.241 4.241 5.081 -0.840 RESID 83 (V): C 174.847 174.847 173.821 1.026 RESID 83 (V): CA 59.792 59.792 58.597 1.195 RESID 83 (V): CB 34.747 34.747 35.998 -1.251 RESID 83 (V): H 7.395 7.395 8.413 -1.018 RESID 84 (A): N 124.024 124.024 120.437 3.587 RESID 84 (A): HA 4.393 4.393 4.835 -0.442 RESID 84 (A): C 176.681 176.681 175.240 1.441 RESID 84 (A): CA 51.363 51.363 50.951 0.412 RESID 84 (A): CB 22.694 22.694 22.633 0.061 RESID 84 (A): H 8.571 8.571 8.419 0.152 RESID 85 (L): N 122.948 122.948 123.743 -0.795 RESID 85 (L): HA 4.695 4.695 4.617 0.078 RESID 85 (L): C 177.702 177.702 176.155 1.547 RESID 85 (L): CA 54.511 54.511 54.699 -0.188 RESID 85 (L): CB 43.062 43.062 42.961 0.101 RESID 85 (L): H 8.109 8.109 8.026 0.083 RESID 86 (Q): N 124.316 124.316 122.772 1.544 RESID 86 (Q): HA 4.345 4.345 4.775 -0.430 RESID 86 (Q): C 176.050 176.050 174.717 1.333 RESID 86 (Q): CA 55.028 55.028 53.556 1.472 RESID 86 (Q): CB 33.859 33.859 33.108 0.751 RESID 86 (Q): H 8.483 8.483 8.503 -0.020 RESID 87 (R): N 130.047 130.047 122.496 7.551 RESID 87 (R): C 177.068 177.068 176.290 0.778 RESID 87 (R): CB 30.030 30.030 30.265 -0.235 RESID 87 (R): H 9.130 9.130 8.643 0.487 RESID 88 (D): N 119.223 119.223 118.749 0.474 RESID 88 (D): HA 4.908 4.908 4.639 0.269 RESID 88 (D): CA 51.677 51.677 52.944 -1.267 RESID 88 (D): CB 43.123 43.123 40.071 3.052 RESID 88 (D): H 7.849 7.849 8.443 -0.594 RESID 89 (P): HA 4.579 4.579 4.462 0.117 RESID 89 (P): C 177.589 177.589 176.186 1.403 RESID 89 (P): CA 64.305 64.305 63.833 0.472 RESID 89 (P): CB 33.195 33.195 32.652 0.543 RESID 90 (N): N 116.029 116.029 116.303 -0.274 RESID 90 (N): HA 4.446 4.446 4.736 -0.290 RESID 90 (N): C 175.263 175.263 173.448 1.815 RESID 90 (N): CA 53.252 53.252 53.577 -0.325 RESID 90 (N): CB 39.789 39.789 39.166 0.623 RESID 90 (N): H 7.583 7.583 8.403 -0.820 RESID 91 (N): N 125.053 125.053 119.786 5.267 RESID 91 (N): HA 4.296 4.296 5.179 -0.883 RESID 91 (N): CA 53.608 53.608 50.779 2.829 RESID 91 (N): CB 40.183 40.183 39.741 0.442 RESID 91 (N): H 7.068 7.068 8.077 -1.009 RESID 92 (P): HA 3.773 3.773 4.167 -0.394 RESID 92 (P): C 177.564 177.564 176.517 1.047 RESID 92 (P): CA 64.860 64.860 64.288 0.572 RESID 92 (P): CB 32.377 32.377 31.975 0.402 RESID 93 (Y): N 117.807 117.807 116.983 0.824 RESID 93 (Y): HA 3.776 3.776 4.563 -0.787 RESID 93 (Y): C 176.938 176.938 175.828 1.110 RESID 93 (Y): CA 59.903 59.903 57.572 2.331 RESID 93 (Y): CB 39.108 39.108 38.362 0.746 RESID 93 (Y): H 7.920 7.920 7.816 0.104 RESID 94 (D): N 118.032 118.032 120.548 -2.516 RESID 94 (D): HA 4.189 4.189 4.848 -0.659 RESID 94 (D): C 176.160 176.160 176.441 -0.281 RESID 94 (D): CA 54.581 54.581 52.646 1.935 RESID 94 (D): CB 43.096 43.096 39.730 3.366 RESID 94 (D): H 6.995 6.995 8.426 -1.431 RESID 95 (K): N 127.518 127.518 124.531 2.987 RESID 95 (K): HA 3.945 3.945 4.515 -0.570 RESID 95 (K): C 178.263 178.263 177.178 1.085 RESID 95 (K): CA 59.082 59.082 57.983 1.099 RESID 95 (K): CB 32.387 32.387 32.382 0.005 RESID 95 (K): H 8.470 8.470 8.017 0.453 RESID 96 (N): N 119.054 119.054 117.862 1.192 RESID 96 (N): HA 4.052 4.052 4.620 -0.568 RESID 96 (N): C 173.562 173.562 174.399 -0.837 RESID 96 (N): CA 54.105 54.105 53.433 0.672 RESID 96 (N): CB 39.195 39.195 38.322 0.873 RESID 96 (N): H 7.986 7.986 8.003 -0.017 RESID 97 (A): N 117.654 117.654 123.135 -5.481 RESID 97 (A): HA 3.356 3.356 4.501 -1.145 RESID 97 (A): CA 54.662 54.662 52.107 2.555 RESID 97 (A): CB 20.741 20.741 18.782 1.959 RESID 97 (A): H 6.777 6.777 7.152 -0.375 RESID 98 (I): N 125.202 125.202 125.485 -0.283 RESID 98 (I): HA 3.990 3.990 4.356 -0.366 RESID 98 (I): C 176.276 176.276 174.509 1.767 RESID 98 (I): CA 62.549 62.549 60.473 2.076 RESID 98 (I): CB 42.934 42.934 39.552 3.382 RESID 98 (I): H 8.960 8.960 7.807 1.153 RESID 99 (K): N 127.266 127.266 128.611 -1.345 RESID 99 (K): HA 3.841 3.841 4.581 -0.740 RESID 99 (K): C 175.982 175.982 174.867 1.115 RESID 99 (K): CA 57.388 57.388 55.235 2.153 RESID 99 (K): CB 35.213 35.213 34.493 0.720 RESID 99 (K): H 8.929 8.929 8.490 0.439 RESID 100 (V): N 120.680 120.680 126.049 -5.369 RESID 100 (V): HA 4.158 4.158 4.828 -0.670 RESID 100 (V): C 174.786 174.786 175.262 -0.476 RESID 100 (V): CA 61.814 61.814 60.782 1.032 RESID 100 (V): H 7.363 7.363 8.147 -0.784 RESID 101 (N): N 127.192 127.192 125.885 1.307 RESID 101 (N): HA 5.074 5.074 5.598 -0.524 RESID 101 (N): C 175.753 175.753 174.632 1.121 RESID 101 (N): CA 51.448 51.448 51.671 -0.223 RESID 101 (N): CB 42.130 42.130 42.582 -0.452 RESID 101 (N): H 8.997 8.997 8.661 0.336 RESID 102 (N): N 118.027 118.027 120.103 -2.076 RESID 102 (N): HA 4.561 4.561 5.024 -0.463 RESID 102 (N): C 178.869 178.869 176.845 2.024 RESID 102 (N): CA 51.909 51.909 52.145 -0.235 RESID 102 (N): CB 40.117 40.117 39.991 0.126 RESID 102 (N): H 8.255 8.255 8.486 -0.231 RESID 103 (V): N 118.129 118.129 114.376 3.753 RESID 103 (V): HA 3.511 3.511 3.752 -0.241 RESID 103 (V): C 176.966 176.966 177.019 -0.053 RESID 103 (V): CA 65.684 65.684 65.355 0.329 RESID 103 (V): CB 32.615 32.615 31.427 1.188 RESID 103 (V): H 8.851 8.851 8.043 0.808 RESID 104 (N): N 117.864 117.864 118.186 -0.322 RESID 104 (N): HA 4.495 4.495 4.598 -0.103 RESID 104 (N): C 176.162 176.162 176.241 -0.079 RESID 104 (N): CA 54.139 54.139 54.112 0.027 RESID 104 (N): CB 40.167 40.167 39.151 1.016 RESID 104 (N): H 7.146 7.146 8.111 -0.965 RESID 105 (G): N 108.029 108.029 106.876 1.153 RESID 105 (G): C 174.349 174.349 174.184 0.165 RESID 105 (G): CA 46.019 46.019 44.656 1.363 RESID 105 (G): H 7.867 7.867 8.122 -0.255 RESID 106 (N): N 119.971 119.971 119.669 0.302 RESID 106 (N): HA 4.462 4.462 4.578 -0.116 RESID 106 (N): C 175.720 175.720 174.926 0.794 RESID 106 (N): CA 53.233 53.233 53.685 -0.452 RESID 106 (N): CB 40.755 40.755 39.222 1.533 RESID 106 (N): H 7.658 7.658 8.461 -0.803 RESID 107 (Q): N 127.295 127.295 121.708 5.587 RESID 107 (Q): HA 4.348 4.348 4.491 -0.143 RESID 107 (Q): C 176.582 176.582 176.389 0.193 RESID 107 (Q): CA 59.013 59.013 56.157 2.856 RESID 107 (Q): H 8.649 8.649 8.727 -0.078 RESID 108 (V): N 126.515 126.515 124.685 1.830 RESID 108 (V): HA 3.583 3.583 3.933 -0.350 RESID 108 (V): C 175.869 175.869 175.098 0.771 RESID 108 (V): CA 63.154 63.154 63.630 -0.476 RESID 108 (V): CB 35.043 35.043 32.832 2.211 RESID 108 (V): H 9.197 9.197 7.861 1.336 RESID 109 (G): N 101.297 101.297 102.465 -1.168 RESID 109 (G): C 173.935 173.935 171.827 2.108 RESID 109 (G): CA 46.807 46.807 45.058 1.749 RESID 109 (G): H 6.612 6.612 7.758 -1.146 RESID 110 (H): N 124.572 124.572 119.371 5.201 RESID 110 (H): HA 5.064 5.064 4.958 0.106 RESID 110 (H): C 175.634 175.634 173.323 2.311 RESID 110 (H): CA 58.135 58.135 56.037 2.098 RESID 110 (H): CB 34.416 34.416 33.165 1.251 RESID 110 (H): H 8.994 8.994 8.406 0.588 RESID 111 (L): N 120.339 120.339 126.245 -5.906 RESID 111 (L): HA 3.913 3.913 4.283 -0.370 RESID 111 (L): C 177.827 177.827 175.781 2.046 RESID 111 (L): CA 56.961 56.961 54.805 2.156 RESID 111 (L): CB 44.168 44.168 43.208 0.960 RESID 111 (L): H 8.254 8.254 8.238 0.016 RESID 112 (K): N 123.707 123.707 123.902 -0.195 RESID 112 (K): HA 3.965 3.965 4.256 -0.291 RESID 112 (K): C 177.859 177.859 177.807 0.052 RESID 112 (K): CA 58.483 58.483 56.506 1.977 RESID 112 (K): CB 35.050 35.050 32.588 2.462 RESID 112 (K): H 7.769 7.769 8.355 -0.586 RESID 113 (K): N 128.398 128.398 126.958 1.440 RESID 113 (K): HA 3.652 3.652 3.923 -0.271 RESID 113 (K): C 179.448 179.448 178.422 1.026 RESID 113 (K): CA 62.054 62.054 59.243 2.811 RESID 113 (K): CB 32.900 32.900 31.722 1.178 RESID 113 (K): H 9.618 9.618 8.811 0.807 RESID 114 (E): N 122.800 122.800 117.966 4.834 RESID 114 (E): HA 3.895 3.895 3.984 -0.089 RESID 114 (E): C 179.646 179.646 178.295 1.351 RESID 114 (E): CA 61.868 61.868 58.827 3.041 RESID 114 (E): CB 29.505 29.505 29.185 0.320 RESID 114 (E): H 9.504 9.504 8.451 1.053 RESID 115 (L): N 120.459 120.459 119.083 1.376 RESID 115 (L): HA 3.840 3.840 4.443 -0.603 RESID 115 (L): C 180.220 180.220 179.045 1.175 RESID 115 (L): CA 57.391 57.391 56.082 1.309 RESID 115 (L): CB 42.800 42.800 41.369 1.431 RESID 115 (L): H 6.999 6.999 7.665 -0.666 RESID 116 (A): N 124.933 124.933 122.371 2.562 RESID 116 (A): HA 3.564 3.564 4.045 -0.481 RESID 116 (A): C 179.793 179.793 179.641 0.152 RESID 116 (A): CA 56.887 56.887 54.784 2.103 RESID 116 (A): CB 18.256 18.256 18.014 0.242 RESID 116 (A): H 8.268 8.268 8.469 -0.201 RESID 117 (G): N 102.618 102.618 106.115 -3.497 RESID 117 (G): C 179.378 179.378 175.377 4.001 RESID 117 (G): CA 47.648 47.648 46.641 1.007 RESID 117 (G): H 7.850 7.850 7.989 -0.139 RESID 118 (A): N 121.834 121.834 123.763 -1.929 RESID 118 (A): HA 3.347 3.347 4.233 -0.886 RESID 118 (A): C 175.710 175.710 179.335 -3.625 RESID 118 (A): CA 53.830 53.830 53.238 0.592 RESID 118 (A): CB 21.351 21.351 19.107 2.244 RESID 118 (A): H 6.711 6.711 7.506 -0.795 RESID 119 (L): N 115.513 115.513 119.432 -3.919 RESID 119 (L): HA 3.689 3.689 4.148 -0.459 RESID 119 (L): C 179.403 179.403 178.980 0.423 RESID 119 (L): CA 57.867 57.867 56.320 1.547 RESID 119 (L): CB 43.403 43.403 40.265 3.138 RESID 119 (L): H 7.751 7.751 7.603 0.148 RESID 120 (A): N 126.169 126.169 122.718 3.451 RESID 120 (A): HA 3.396 3.396 3.987 -0.591 RESID 120 (A): C 180.028 180.028 179.521 0.507 RESID 120 (A): CA 58.470 58.470 54.933 3.537 RESID 120 (A): CB 17.311 17.311 18.080 -0.769 RESID 120 (A): H 8.677 8.677 8.225 0.452 RESID 121 (Y): N 117.202 117.202 117.486 -0.284 RESID 121 (Y): HA 3.804 3.804 4.278 -0.474 RESID 121 (Y): C 179.190 179.190 178.338 0.852 RESID 121 (Y): CA 62.446 62.446 61.770 0.676 RESID 121 (Y): CB 41.175 41.175 38.053 3.122 RESID 121 (Y): H 7.814 7.814 7.658 0.156 RESID 122 (I): N 118.376 118.376 119.985 -1.609 RESID 122 (I): HA 3.221 3.221 3.764 -0.543 RESID 122 (I): C 179.567 179.567 177.868 1.699 RESID 122 (I): CA 65.709 65.709 64.574 1.135 RESID 122 (I): CB 39.364 39.364 37.879 1.485 RESID 122 (I): H 6.700 6.700 7.477 -0.777 RESID 123 (M): N 118.715 118.715 118.812 -0.097 RESID 123 (M): HA 3.930 3.930 4.260 -0.330 RESID 123 (M): CA 60.578 60.578 57.578 3.000 RESID 123 (M): H 7.875 7.875 8.095 -0.220 RESID 124 (D): N 122.640 122.640 118.272 4.368 RESID 124 (D): HA 4.024 4.024 4.484 -0.460 RESID 124 (D): C 178.465 178.465 178.052 0.413 RESID 124 (D): CA 58.125 58.125 56.426 1.699 RESID 124 (D): CB 40.239 40.239 41.355 -1.116 RESID 124 (D): H 8.982 8.982 8.086 0.896 RESID 125 (N): N 114.175 114.175 116.712 -2.537 RESID 125 (N): HA 4.355 4.355 4.629 -0.274 RESID 125 (N): C 178.251 178.251 174.645 3.606 RESID 125 (N): CA 54.217 54.217 53.153 1.065 RESID 125 (N): CB 39.514 39.514 38.859 0.655 RESID 125 (N): H 6.852 6.852 7.819 -0.967 RESID 126 (K): N 117.400 117.400 115.149 2.251 RESID 126 (K): HA 3.637 3.637 4.049 -0.412 RESID 126 (K): C 173.105 173.105 176.489 -3.384 RESID 126 (K): CA 58.019 58.019 56.928 1.091 RESID 126 (K): CB 29.937 29.937 29.371 0.566 RESID 126 (K): H 7.470 7.470 7.694 -0.224 RESID 127 (L): N 116.607 116.607 117.739 -1.132 RESID 127 (L): HA 3.888 3.888 4.020 -0.132 RESID 127 (L): C 177.241 177.241 176.392 0.849 RESID 127 (L): CA 57.037 57.037 56.978 0.059 RESID 127 (L): CB 44.944 44.944 42.361 2.583 RESID 127 (L): H 8.129 8.129 7.849 0.280 RESID 128 (A): N 116.230 116.230 113.642 2.588 RESID 128 (A): HA 4.556 4.556 4.324 0.232 RESID 128 (A): C 177.739 177.739 175.277 2.462 RESID 128 (A): CA 51.924 51.924 51.401 0.523 RESID 128 (A): CB 23.349 23.349 20.499 2.850 RESID 128 (A): H 6.989 6.989 7.165 -0.176 RESID 129 (Q): N 122.261 122.261 118.175 4.086 RESID 129 (Q): HA 4.193 4.193 4.601 -0.408 RESID 129 (Q): C 176.405 176.405 174.629 1.776 RESID 129 (Q): CA 56.131 56.131 53.807 2.324 RESID 129 (Q): CB 31.112 31.112 30.885 0.227 RESID 129 (Q): H 9.297 9.297 8.218 1.079 RESID 130 (I): N 124.990 124.990 123.355 1.635 RESID 130 (I): HA 4.389 4.389 4.298 0.091 RESID 130 (I): C 175.622 175.622 174.887 0.735 RESID 130 (I): CA 61.128 61.128 60.346 0.782 RESID 130 (I): CB 40.502 40.502 38.180 2.322 RESID 130 (I): H 8.241 8.241 8.568 -0.327 RESID 131 (E): N 127.920 127.920 127.946 -0.026 RESID 131 (E): HA 4.459 4.459 4.558 -0.099 RESID 131 (E): C 176.434 176.434 175.801 0.633 RESID 131 (E): CA 55.043 55.043 55.672 -0.629 RESID 131 (E): H 8.550 8.550 8.251 0.299 RESID 132 (G): N 110.782 110.782 109.925 0.857 RESID 132 (G): C 176.678 176.678 172.798 3.880 RESID 132 (G): CA 45.486 45.486 44.386 1.100 RESID 132 (G): H 8.803 8.803 8.385 0.418 RESID 133 (V): N 122.743 122.743 120.458 2.285 RESID 133 (V): HA 4.458 4.458 4.482 -0.024 RESID 133 (V): C 171.962 171.962 174.389 -2.427 RESID 133 (V): CA 60.701 60.701 62.090 -1.389 RESID 133 (V): CB 37.576 37.576 36.964 0.612 RESID 133 (V): H 8.218 8.218 8.676 -0.458 RESID 134 (V): N 129.436 129.436 126.557 2.879 RESID 134 (V): HA 4.246 4.246 4.741 -0.495 RESID 134 (V): C 175.045 175.045 174.024 1.021 RESID 134 (V): CA 60.410 60.410 59.689 0.721 RESID 134 (V): H 7.724 7.724 8.374 -0.650 RESID 135 (P): HA 4.009 4.009 4.591 -0.582 RESID 135 (P): CA 64.896 64.896 64.321 0.575 RESID 135 (P): CB 32.700 32.700 31.907 0.793 RESID 136 (F): N 114.326 114.326 116.258 -1.932 RESID 136 (F): HA 4.151 4.151 4.467 -0.316 RESID 136 (F): C 176.141 176.141 177.407 -1.266 RESID 136 (F): CA 56.884 56.884 59.027 -2.143 RESID 136 (F): CB 39.774 39.774 38.504 1.270 RESID 136 (F): H 6.836 6.836 7.801 -0.965 RESID 137 (G): N 104.766 104.766 105.224 -0.458 RESID 137 (G): C 174.293 174.293 174.620 -0.327 RESID 137 (G): CA 46.785 46.785 45.307 1.478 RESID 137 (G): H 8.246 8.246 7.627 0.619 RESID 138 (A): N 121.881 121.881 121.425 0.456 RESID 138 (A): HA 3.781 3.781 3.859 -0.078 RESID 138 (A): C 176.160 176.160 177.430 -1.270 RESID 138 (A): CA 54.910 54.910 52.677 2.233 RESID 138 (A): CB 19.327 19.327 17.052 2.275 RESID 138 (A): H 8.006 8.006 8.433 -0.427 RESID 139 (N): N 113.333 113.333 116.628 -3.295 RESID 139 (N): HA 4.453 4.453 4.488 -0.035 RESID 139 (N): C 178.321 178.321 174.769 3.552 RESID 139 (N): CA 53.258 53.258 54.815 -1.557 RESID 139 (N): CB 39.189 39.189 38.914 0.275 RESID 139 (N): H 7.816 7.816 8.210 -0.394 RESID 140 (N): N 122.304 122.304 118.617 3.687 RESID 140 (N): HA 4.091 4.091 4.820 -0.729 RESID 140 (N): C 176.004 176.004 174.358 1.646 RESID 140 (N): CA 54.250 54.250 53.008 1.242 RESID 140 (N): CB 40.114 40.114 38.613 1.501 RESID 140 (N): H 7.583 7.583 8.175 -0.592 RESID 141 (A): N 121.529 121.529 124.925 -3.396 RESID 141 (A): HA 3.629 3.629 4.192 -0.563 RESID 141 (A): C 175.797 175.797 177.102 -1.305 RESID 141 (A): CA 54.391 54.391 52.724 1.667 RESID 141 (A): CB 20.390 20.390 19.053 1.337 RESID 141 (A): H 7.986 7.986 8.359 -0.373 RESID 142 (F): N 113.439 113.439 117.796 -4.357 RESID 142 (F): C 178.900 178.900 175.714 3.186 RESID 142 (F): CB 42.402 42.402 39.504 2.898 RESID 142 (F): H 8.092 8.092 7.423 0.669 RESID 143 (T): N 114.555 114.555 116.757 -2.202 RESID 143 (T): HA 5.039 5.039 4.606 0.433 RESID 143 (T): C 177.259 177.259 173.947 3.312 RESID 143 (T): CA 61.022 61.022 62.932 -1.910 RESID 143 (T): H 7.856 7.856 8.335 -0.479 RESID 144 (M): N 123.225 123.225 122.604 0.621 RESID 144 (M): HA 4.861 4.861 5.018 -0.157 RESID 144 (M): C 173.150 173.150 172.954 0.196 RESID 144 (M): CA 53.809 53.809 52.151 1.658 RESID 144 (M): CB 37.419 37.419 34.147 3.272 RESID 144 (M): H 8.720 8.720 8.314 0.406 RESID 145 (P): HA 4.257 4.257 3.811 0.446 RESID 145 (P): CA 63.520 63.520 62.403 1.117 RESID 145 (P): CB 33.585 33.585 31.795 1.790 RESID 146 (L): N 117.009 117.009 119.448 -2.439 RESID 146 (L): HA 4.333 4.333 4.626 -0.293 RESID 146 (L): C 174.470 174.470 174.906 -0.436 RESID 146 (L): CA 54.218 54.218 53.737 0.481 RESID 146 (L): CB 47.198 47.198 46.624 0.574 RESID 146 (L): H 7.300 7.300 8.148 -0.848 RESID 147 (H): N 128.727 128.727 123.799 4.928 RESID 147 (H): HA 4.703 4.703 5.244 -0.541 RESID 147 (H): C 175.525 175.525 174.494 1.031 RESID 147 (H): CA 56.550 56.550 54.254 2.296 RESID 147 (H): CB 33.193 33.193 29.897 3.296 RESID 147 (H): H 9.005 9.005 8.416 0.589 RESID 148 (M): N 127.504 127.504 123.876 3.628 RESID 148 (M): HA 5.093 5.093 4.951 0.142 RESID 148 (M): C 176.063 176.063 175.442 0.621 RESID 148 (M): CA 55.102 55.102 54.848 0.254 RESID 148 (M): CB 37.754 37.754 36.664 1.090 RESID 148 (M): H 8.577 8.577 8.831 -0.254 RESID 149 (T): N 117.214 117.214 115.204 2.010 RESID 149 (T): HA 4.442 4.442 4.941 -0.498 RESID 149 (T): C 175.611 175.611 173.242 2.369 RESID 149 (T): CA 62.210 62.210 60.795 1.415 RESID 149 (T): CB 71.462 71.462 70.255 1.207 RESID 149 (T): H 8.562 8.562 8.741 -0.179 RESID 150 (F): N 123.446 123.446 127.496 -4.050 RESID 150 (F): HA 4.763 4.763 4.756 0.007 RESID 150 (F): C 173.281 173.281 173.361 -0.080 RESID 150 (F): CA 57.166 57.166 57.270 -0.104 RESID 150 (F): CB 43.215 43.215 41.108 2.107 RESID 150 (F): H 8.063 8.063 8.917 -0.854 RESID 151 (W): N 124.626 124.626 127.222 -2.596 RESID 151 (W): HA 4.737 4.737 5.392 -0.655 RESID 151 (W): C 174.581 174.581 175.242 -0.661 RESID 151 (W): CA 55.662 55.662 55.916 -0.254 RESID 151 (W): CB 33.560 33.560 32.214 1.346 RESID 151 (W): H 8.705 8.705 8.433 0.272 RESID 152 (G): N 107.917 107.917 110.780 -2.863 RESID 152 (G): C 176.205 176.205 172.097 4.108 RESID 152 (G): CA 47.404 47.404 45.170 2.234 RESID 152 (G): H 8.056 8.056 9.094 -1.038 RESID 153 (K): N 121.060 121.060 117.948 3.112 RESID 153 (K): HA 4.399 4.399 4.809 -0.410 RESID 153 (K): C 172.347 172.347 175.361 -3.014 RESID 153 (K): CA 55.953 55.953 54.798 1.155 RESID 153 (K): CB 34.447 34.447 35.318 -0.871 RESID 153 (K): H 8.806 8.806 8.137 0.669 RESID 154 (E): N 126.172 126.172 121.189 4.983 RESID 154 (E): HA 3.722 3.722 4.068 -0.346 RESID 154 (E): C 179.543 179.543 178.075 1.468 RESID 154 (E): CA 61.053 61.053 59.192 1.861 RESID 154 (E): CB 30.568 30.568 29.800 0.767 RESID 154 (E): H 9.110 9.110 8.947 0.163 RESID 155 (E): N 116.044 116.044 117.828 -1.784 RESID 155 (E): HA 3.939 3.939 4.131 -0.192 RESID 155 (E): C 179.288 179.288 178.964 0.324 RESID 155 (E): CA 59.609 59.609 58.967 0.643 RESID 155 (E): CB 29.862 29.862 29.223 0.639 RESID 155 (E): H 9.054 9.054 8.477 0.577 RESID 156 (N): N 117.975 117.975 117.982 -0.007 RESID 156 (N): HA 4.861 4.861 4.665 0.196 RESID 156 (N): C 177.764 177.764 177.121 0.643 RESID 156 (N): CA 53.787 53.787 54.691 -0.903 RESID 156 (N): CB 41.140 41.140 38.255 2.885 RESID 156 (N): H 8.049 8.049 8.383 -0.334 RESID 157 (R): N 123.887 123.887 120.695 3.192 RESID 157 (R): HA 1.923 1.923 3.940 -2.017 RESID 157 (R): C 175.069 175.069 178.260 -3.191 RESID 157 (R): CA 61.298 61.298 59.977 1.321 RESID 157 (R): CB 32.175 32.175 30.216 1.959 RESID 157 (R): H 7.438 7.438 7.972 -0.534 RESID 158 (K): N 120.763 120.763 119.310 1.453 RESID 158 (K): HA 3.557 3.557 4.151 -0.594 RESID 158 (K): C 179.222 179.222 178.169 1.053 RESID 158 (K): CA 60.250 60.250 58.791 1.459 RESID 158 (K): CB 32.547 32.547 31.742 0.805 RESID 158 (K): H 8.281 8.281 7.713 0.568 RESID 159 (A): N 122.126 122.126 121.668 0.458 RESID 159 (A): HA 3.815 3.815 4.112 -0.297 RESID 159 (A): C 178.401 178.401 179.851 -1.450 RESID 159 (A): CA 55.847 55.847 54.977 0.870 RESID 159 (A): CB 19.474 19.474 18.096 1.378 RESID 159 (A): H 7.869 7.869 7.714 0.155 RESID 160 (V): N 118.843 118.843 118.200 0.643 RESID 160 (V): HA 3.027 3.027 3.619 -0.593 RESID 160 (V): C 182.541 182.541 177.124 5.417 RESID 160 (V): CA 68.174 68.174 65.307 2.867 RESID 160 (V): CB 32.228 32.228 31.741 0.487 RESID 160 (V): H 7.400 7.400 7.825 -0.425 RESID 161 (S): N 115.825 115.825 115.126 0.699 RESID 161 (S): HA 3.494 3.494 4.145 -0.651 RESID 161 (S): C 177.700 177.700 176.409 1.291 RESID 161 (S): CA 63.517 63.517 62.638 0.879 RESID 161 (S): CB 63.530 63.530 63.036 0.494 RESID 161 (S): H 7.781 7.781 8.061 -0.280 RESID 162 (D): N 122.654 122.654 120.712 1.942 RESID 162 (D): HA 4.024 4.024 4.296 -0.272 RESID 162 (D): C 181.188 181.188 178.065 3.123 RESID 162 (D): CA 58.147 58.147 57.327 0.820 RESID 162 (D): CB 40.761 40.761 40.967 -0.206 RESID 162 (D): H 9.024 9.024 8.115 0.909 RESID 163 (Q): N 121.737 121.737 119.243 2.494 RESID 163 (Q): HA 3.917 3.917 4.023 -0.106 RESID 163 (Q): C 179.677 179.677 178.658 1.019 RESID 163 (Q): CA 58.897 58.897 58.345 0.552 RESID 163 (Q): CB 27.137 27.137 28.290 -1.153 RESID 163 (Q): H 7.306 7.306 7.578 -0.272 RESID 164 (L): N 118.164 118.164 120.118 -1.954 RESID 164 (L): HA 3.745 3.745 4.021 -0.276 RESID 164 (L): C 178.357 178.357 179.762 -1.405 RESID 164 (L): CA 59.308 59.308 57.760 1.548 RESID 164 (L): CB 41.517 41.517 41.820 -0.303 RESID 164 (L): H 7.537 7.537 8.403 -0.866 RESID 165 (K): N 122.529 122.529 117.674 4.855 RESID 165 (K): HA 3.908 3.908 4.078 -0.170 RESID 165 (K): C 180.698 180.698 178.849 1.849 RESID 165 (K): CA 60.571 60.571 59.205 1.366 RESID 165 (K): CB 33.353 33.353 32.237 1.116 RESID 165 (K): H 8.155 8.155 7.641 0.514 RESID 166 (K): N 121.075 121.075 118.907 2.168 RESID 166 (K): HA 3.667 3.667 4.057 -0.390 RESID 166 (K): C 181.334 181.334 178.553 2.781 RESID 166 (K): CA 59.706 59.706 58.638 1.068 RESID 166 (K): H 7.549 7.549 8.076 -0.527 RESID 167 (H): N 116.575 116.575 116.716 -0.141 RESID 167 (H): HA 4.151 4.151 4.486 -0.335 RESID 167 (H): C 177.661 177.661 176.267 1.394 RESID 167 (H): CA 56.833 56.833 57.674 -0.841 RESID 167 (H): CB 33.847 33.847 30.810 3.037 RESID 167 (H): H 7.033 7.033 7.968 -0.935 RESID 168 (G): N 107.239 107.239 108.162 -0.923 RESID 168 (G): C 174.754 174.754 173.612 1.142 RESID 168 (G): CA 46.379 46.379 45.551 0.828 RESID 168 (G): H 7.472 7.472 7.947 -0.475 RESID 169 (F): N 120.389 120.389 120.281 0.108 RESID 169 (F): C 174.695 174.695 173.283 1.412 RESID 169 (F): CB 42.999 42.999 43.041 -0.042 RESID 169 (F): H 7.674 7.674 7.595 0.079 RESID 170 (K): N 121.445 121.445 120.779 0.666 RESID 170 (K): HA 4.070 4.070 4.662 -0.592 RESID 170 (K): C 174.927 174.927 173.894 1.033 RESID 170 (K): CA 56.553 56.553 55.488 1.065 RESID 170 (K): CB 35.661 35.661 35.225 0.436 RESID 170 (K): H 8.062 8.062 8.200 -0.138 N HA C CA CB H RESID 52 (D): 2.725 -0.288 -1.509 -0.902 1.134 -0.101 RESID 53 (E): 2.438 -0.416 0.268 0.595 1.334 0.108 RESID 54 (E): 3.201 -0.568 0.651 2.727 1.089 0.379 RESID 55 (V): 4.944 -0.149 0.827 -0.518 1.781 0.205 RESID 56 (D): 3.249 -0.390 0.914 1.630 -0.273 -0.072 RESID 57 (S): -2.573 -0.611 -0.145 0.862 1.513 -0.873 RESID 58 (V): -0.235 -0.197 -0.490 0.121 2.153 0.738 RESID 59 (L): -0.907 -0.806 2.514 1.113 1.455 -0.273 RESID 60 (F): 0.571 0.249 1.596 -4.013 -1.756 0.432 RESID 61 (G): -0.342 ----- -0.616 0.601 ----- -0.537 RESID 62 (S): -0.430 0.187 -1.345 0.846 2.488 0.147 RESID 63 (L): -1.965 -0.291 -1.476 1.058 5.055 0.242 RESID 64 (R): 8.940 -0.597 -0.085 0.315 -0.571 -0.173 RESID 65 (G): 3.611 ----- -0.312 1.288 ----- 0.783 RESID 66 (H): -1.075 0.128 -0.390 2.171 4.183 -1.744 RESID 67 (V): -0.267 -0.172 -0.383 0.801 0.823 0.677 RESID 68 (V): -4.678 0.480 -0.214 -3.036 4.171 0.395 RESID 69 (G): -1.050 ----- 0.265 0.461 ----- 1.078 RESID 70 (L): -6.056 -0.366 2.152 1.708 0.699 -1.099 RESID 71 (R): -1.413 -0.407 0.720 1.288 0.803 0.747 RESID 72 (Y): -2.460 -0.326 -1.131 -2.697 -1.011 -0.676 RESID 73 (Y): 2.012 -0.746 0.149 -2.175 ----- -1.717 RESID 74 (T): -1.863 -0.023 1.189 -0.401 -0.995 -0.095 RESID 75 (G): 0.397 ----- -0.163 1.069 ----- -0.978 RESID 76 (V): 0.639 -0.048 0.962 -0.745 3.466 0.236 RESID 77 (V): 1.698 -0.346 -0.197 2.084 2.354 0.587 RESID 78 (N): 2.495 -0.150 -2.117 -1.351 2.375 -0.952 RESID 79 (N): -2.389 -0.693 2.340 0.103 0.707 -0.814 RESID 80 (N): 2.897 -0.968 -0.002 3.843 0.438 0.710 RESID 81 (E): -1.620 -0.121 0.914 -0.340 2.901 -0.370 RESID 82 (M): -0.915 -0.122 1.331 2.019 -0.488 -0.551 RESID 83 (V): -3.380 -0.840 1.026 1.195 -1.251 -1.018 RESID 84 (A): 3.587 -0.442 1.441 0.412 0.061 0.152 RESID 85 (L): -0.795 0.078 1.547 -0.188 0.101 0.083 RESID 86 (Q): 1.544 -0.430 1.333 1.472 0.751 -0.020 RESID 87 (R): 7.551 ----- 0.778 ----- -0.235 0.487 RESID 88 (D): 0.474 0.269 ----- -1.267 3.052 -0.594 RESID 89 (P): ----- 0.117 1.403 0.472 0.543 ----- RESID 90 (N): -0.274 -0.290 1.815 -0.325 0.623 -0.820 RESID 91 (N): 5.267 -0.883 ----- 2.829 0.442 -1.009 RESID 92 (P): ----- -0.394 1.047 0.572 0.402 ----- RESID 93 (Y): 0.824 -0.787 1.110 2.331 0.746 0.104 RESID 94 (D): -2.516 -0.659 -0.281 1.935 3.366 -1.431 RESID 95 (K): 2.987 -0.570 1.085 1.099 0.005 0.453 RESID 96 (N): 1.192 -0.568 -0.837 0.672 0.873 -0.017 RESID 97 (A): -5.481 -1.145 ----- 2.555 1.959 -0.375 RESID 98 (I): -0.283 -0.366 1.767 2.076 3.382 1.153 RESID 99 (K): -1.345 -0.740 1.115 2.153 0.720 0.439 RESID 100 (V): -5.369 -0.670 -0.476 1.032 ----- -0.784 RESID 101 (N): 1.307 -0.524 1.121 -0.223 -0.452 0.336 RESID 102 (N): -2.076 -0.463 2.024 -0.235 0.126 -0.231 RESID 103 (V): 3.753 -0.241 -0.053 0.329 1.188 0.808 RESID 104 (N): -0.322 -0.103 -0.079 0.027 1.016 -0.965 RESID 105 (G): 1.153 ----- 0.165 1.363 ----- -0.255 RESID 106 (N): 0.302 -0.116 0.794 -0.452 1.533 -0.803 RESID 107 (Q): 5.587 -0.143 0.193 2.856 ----- -0.078 RESID 108 (V): 1.830 -0.350 0.771 -0.476 2.211 1.336 RESID 109 (G): -1.168 ----- 2.108 1.749 ----- -1.146 RESID 110 (H): 5.201 0.106 2.311 2.098 1.251 0.588 RESID 111 (L): -5.906 -0.370 2.046 2.156 0.960 0.016 RESID 112 (K): -0.195 -0.291 0.052 1.977 2.462 -0.586 RESID 113 (K): 1.440 -0.271 1.026 2.811 1.178 0.807 RESID 114 (E): 4.834 -0.089 1.351 3.041 0.320 1.053 RESID 115 (L): 1.376 -0.603 1.175 1.309 1.431 -0.666 RESID 116 (A): 2.562 -0.481 0.152 2.103 0.242 -0.201 RESID 117 (G): -3.497 ----- 4.001 1.007 ----- -0.139 RESID 118 (A): -1.929 -0.886 -3.625 0.592 2.244 -0.795 RESID 119 (L): -3.919 -0.459 0.423 1.547 3.138 0.148 RESID 120 (A): 3.451 -0.591 0.507 3.537 -0.769 0.452 RESID 121 (Y): -0.284 -0.474 0.852 0.676 3.122 0.156 RESID 122 (I): -1.609 -0.543 1.699 1.135 1.485 -0.777 RESID 123 (M): -0.097 -0.330 ----- 3.000 ----- -0.220 RESID 124 (D): 4.368 -0.460 0.413 1.699 -1.116 0.896 RESID 125 (N): -2.537 -0.274 3.606 1.065 0.655 -0.967 RESID 126 (K): 2.251 -0.412 -3.384 1.091 0.566 -0.224 RESID 127 (L): -1.132 -0.132 0.849 0.059 2.583 0.280 RESID 128 (A): 2.588 0.232 2.462 0.523 2.850 -0.176 RESID 129 (Q): 4.086 -0.408 1.776 2.324 0.227 1.079 RESID 130 (I): 1.635 0.091 0.735 0.782 2.322 -0.327 RESID 131 (E): -0.026 -0.099 0.633 -0.629 ----- 0.299 RESID 132 (G): 0.857 ----- 3.880 1.100 ----- 0.418 RESID 133 (V): 2.285 -0.024 -2.427 -1.389 0.612 -0.458 RESID 134 (V): 2.879 -0.495 1.021 0.721 ----- -0.650 RESID 135 (P): ----- -0.582 ----- 0.575 0.793 ----- RESID 136 (F): -1.932 -0.316 -1.266 -2.143 1.270 -0.965 RESID 137 (G): -0.458 ----- -0.327 1.478 ----- 0.619 RESID 138 (A): 0.456 -0.078 -1.270 2.233 2.275 -0.427 RESID 139 (N): -3.295 -0.035 3.552 -1.557 0.275 -0.394 RESID 140 (N): 3.687 -0.729 1.646 1.242 1.501 -0.592 RESID 141 (A): -3.396 -0.563 -1.305 1.667 1.337 -0.373 RESID 142 (F): -4.357 ----- 3.186 ----- 2.898 0.669 RESID 143 (T): -2.202 0.433 3.312 -1.910 ----- -0.479 RESID 144 (M): 0.621 -0.157 0.196 1.658 3.272 0.406 RESID 145 (P): ----- 0.446 ----- 1.117 1.790 ----- RESID 146 (L): -2.439 -0.293 -0.436 0.481 0.574 -0.848 RESID 147 (H): 4.928 -0.541 1.031 2.296 3.296 0.589 RESID 148 (M): 3.628 0.142 0.621 0.254 1.090 -0.254 RESID 149 (T): 2.010 -0.498 2.369 1.415 1.207 -0.179 RESID 150 (F): -4.050 0.007 -0.080 -0.104 2.107 -0.854 RESID 151 (W): -2.596 -0.655 -0.661 -0.254 1.346 0.272 RESID 152 (G): -2.863 ----- 4.108 2.234 ----- -1.038 RESID 153 (K): 3.112 -0.410 -3.014 1.155 -0.871 0.669 RESID 154 (E): 4.983 -0.346 1.468 1.861 0.767 0.163 RESID 155 (E): -1.784 -0.192 0.324 0.643 0.639 0.577 RESID 156 (N): -0.007 0.196 0.643 -0.903 2.885 -0.334 RESID 157 (R): 3.192 -2.017 -3.191 1.321 1.959 -0.534 RESID 158 (K): 1.453 -0.594 1.053 1.459 0.805 0.568 RESID 159 (A): 0.458 -0.297 -1.450 0.870 1.378 0.155 RESID 160 (V): 0.643 -0.593 5.417 2.867 0.487 -0.425 RESID 161 (S): 0.699 -0.651 1.291 0.879 0.494 -0.280 RESID 162 (D): 1.942 -0.272 3.123 0.820 -0.206 0.909 RESID 163 (Q): 2.494 -0.106 1.019 0.552 -1.153 -0.272 RESID 164 (L): -1.954 -0.276 -1.405 1.548 -0.303 -0.866 RESID 165 (K): 4.855 -0.170 1.849 1.366 1.116 0.514 RESID 166 (K): 2.168 -0.390 2.781 1.068 ----- -0.527 RESID 167 (H): -0.141 -0.335 1.394 -0.841 3.037 -0.935 RESID 168 (G): -0.923 ----- 1.142 0.828 ----- -0.475 RESID 169 (F): 0.108 ----- 1.412 ----- -0.042 0.079 RESID 170 (K): 0.666 -0.592 1.033 1.065 0.436 -0.138 DATA CS_STAT_INFO N RMS: 2.900 ppm Count: 115 Average Difference: -0.455 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.525 ppm Count: 128 Average Difference: 0.338 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.702 ppm Count: 114 Average Difference: -0.691 +/- 1.562 ppm DATA CS_STAT_INFO CA RMS: 1.586 ppm Count: 117 Average Difference: -0.814 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.781 ppm Count: 101 Average Difference: -1.192 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 115 Average Difference: 0.111 +/- 0.652 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.261 -0.129 RESID 51 (S): C 175.388 175.388 174.481 0.907 RESID 51 (S): CA 59.546 59.546 59.838 -0.292 RESID 51 (S): CB 64.627 64.627 63.024 1.603 RESID 52 (D): N 122.751 122.751 121.096 1.655 RESID 52 (D): HA 4.228 4.228 4.438 -0.210 RESID 52 (D): C 177.122 177.122 176.874 0.248 RESID 52 (D): CA 55.747 55.747 56.352 -0.605 RESID 52 (D): CB 41.668 41.668 40.604 1.064 RESID 52 (D): H 8.271 8.271 8.363 -0.092 RESID 53 (E): N 120.650 120.650 117.496 3.154 RESID 53 (E): HA 3.915 3.915 4.264 -0.349 RESID 53 (E): C 177.380 177.380 177.255 0.125 RESID 53 (E): CA 57.670 57.670 56.995 0.675 RESID 53 (E): CB 31.096 31.096 30.254 0.842 RESID 53 (E): H 7.911 7.911 7.905 0.006 RESID 54 (E): N 122.537 122.537 122.069 0.468 RESID 54 (E): HA 3.982 3.982 4.412 -0.430 RESID 54 (E): C 177.364 177.364 175.768 1.596 RESID 54 (E): CA 57.235 57.235 55.504 1.731 RESID 54 (E): CB 30.913 30.913 28.602 2.311 RESID 54 (E): H 7.938 7.938 7.772 0.166 RESID 55 (V): N 121.421 121.421 116.288 5.133 RESID 55 (V): HA 3.820 3.820 4.377 -0.557 RESID 55 (V): C 176.642 176.642 175.282 1.360 RESID 55 (V): CA 63.079 63.079 61.397 1.682 RESID 55 (V): CB 33.839 33.839 32.310 1.529 RESID 55 (V): H 7.773 7.773 7.489 0.284 RESID 56 (D): N 124.256 124.256 120.254 4.002 RESID 56 (D): HA 4.321 4.321 4.755 -0.434 RESID 56 (D): C 176.628 176.628 175.843 0.785 RESID 56 (D): CA 55.306 55.306 52.906 2.400 RESID 56 (D): CB 41.796 41.796 42.746 -0.950 RESID 56 (D): H 8.109 8.109 7.997 0.112 RESID 57 (S): N 116.602 116.602 117.442 -0.840 RESID 57 (S): HA 4.171 4.171 4.840 -0.669 RESID 57 (S): C 174.493 174.493 175.143 -0.650 RESID 57 (S): CA 59.127 59.127 59.004 0.123 RESID 57 (S): CB 65.240 65.240 63.108 2.132 RESID 57 (S): H 7.650 7.650 8.462 -0.812 RESID 58 (V): N 121.062 121.062 122.694 -1.632 RESID 58 (V): HA 4.343 4.343 4.455 -0.112 RESID 58 (V): C 175.102 175.102 175.023 0.079 RESID 58 (V): CA 60.699 60.699 60.635 0.064 RESID 58 (V): CB 35.738 35.738 33.922 1.816 RESID 58 (V): H 9.140 9.140 8.304 0.836 RESID 59 (L): N 124.289 124.289 123.730 0.559 RESID 59 (L): HA 3.208 3.208 4.684 -1.476 RESID 59 (L): C 178.716 178.716 175.945 2.771 RESID 59 (L): CA 55.431 55.431 54.882 0.549 RESID 59 (L): CB 42.527 42.527 41.815 0.713 RESID 59 (L): H 7.899 7.899 8.353 -0.454 RESID 60 (F): N 127.867 127.867 127.906 -0.039 RESID 60 (F): HA 4.621 4.621 4.670 -0.049 RESID 60 (F): C 177.138 177.138 175.343 1.795 RESID 60 (F): CA 55.668 55.668 58.917 -3.249 RESID 60 (F): CB 38.542 38.542 41.099 -2.557 RESID 60 (F): H 8.895 8.895 8.225 0.670 RESID 61 (G): N 104.204 104.204 104.567 -0.363 RESID 61 (G): C 171.354 171.354 171.852 -0.498 RESID 61 (G): CA 45.147 45.147 44.952 0.195 RESID 61 (G): H 6.803 6.803 7.538 -0.735 RESID 62 (S): N 115.283 115.283 114.961 0.322 RESID 62 (S): HA 5.415 5.415 4.648 0.767 RESID 62 (S): C 172.742 172.742 173.650 -0.908 RESID 62 (S): CA 57.782 57.782 57.483 0.299 RESID 62 (S): CB 68.090 68.090 65.698 2.392 RESID 62 (S): H 8.545 8.545 8.331 0.214 RESID 63 (L): N 120.955 120.955 122.362 -1.407 RESID 63 (L): HA 4.320 4.320 4.617 -0.297 RESID 63 (L): C 175.455 175.455 175.980 -0.525 RESID 63 (L): CA 55.175 55.175 54.193 0.982 RESID 63 (L): CB 48.522 48.522 43.302 5.220 RESID 63 (L): H 8.641 8.641 8.076 0.565 RESID 64 (R): N 125.221 125.221 119.523 5.698 RESID 64 (R): HA 4.725 4.725 5.282 -0.557 RESID 64 (R): C 176.629 176.629 174.937 1.692 RESID 64 (R): CA 55.584 55.584 55.226 0.358 RESID 64 (R): CB 31.603 31.603 31.921 -0.317 RESID 64 (R): H 8.289 8.289 8.502 -0.213 RESID 65 (G): N 112.442 112.442 109.792 2.650 RESID 65 (G): C 172.784 172.784 171.861 0.923 RESID 65 (G): CA 45.566 45.566 44.027 1.539 RESID 65 (G): H 8.540 8.540 8.338 0.202 RESID 66 (H): N 117.440 117.440 117.479 -0.039 RESID 66 (H): HA 4.984 4.984 5.117 -0.133 RESID 66 (H): C 174.571 174.571 174.959 -0.388 RESID 66 (H): CA 57.791 57.791 55.385 2.406 RESID 66 (H): CB 35.851 35.851 32.895 2.956 RESID 66 (H): H 6.699 6.699 8.331 -1.632 RESID 67 (V): N 124.082 124.082 124.962 -0.880 RESID 67 (V): HA 4.080 4.080 4.176 -0.096 RESID 67 (V): C 175.991 175.991 176.194 -0.203 RESID 67 (V): CA 62.350 62.350 61.757 0.593 RESID 67 (V): CB 32.894 32.894 32.070 0.824 RESID 67 (V): H 9.347 9.347 8.287 1.060 RESID 68 (V): N 119.330 119.330 123.522 -4.192 RESID 68 (V): HA 4.983 4.983 4.314 0.669 RESID 68 (V): C 176.940 176.940 177.056 -0.116 RESID 68 (V): CA 60.095 60.095 62.745 -2.650 RESID 68 (V): CB 35.866 35.866 31.839 4.027 RESID 68 (V): H 9.187 9.187 8.636 0.551 RESID 69 (G): N 108.799 108.799 109.169 -0.370 RESID 69 (G): C 176.080 176.080 175.703 0.377 RESID 69 (G): CA 47.754 47.754 46.830 0.924 RESID 69 (G): H 9.160 9.160 7.486 1.674 RESID 70 (L): N 115.170 115.170 121.081 -5.911 RESID 70 (L): HA 4.096 4.096 4.131 -0.035 RESID 70 (L): C 180.919 180.919 178.646 2.273 RESID 70 (L): CA 58.104 58.104 56.968 1.136 RESID 70 (L): CB 41.908 41.908 41.174 0.734 RESID 70 (L): H 6.761 6.761 7.790 -1.029 RESID 71 (R): N 114.239 114.239 114.526 -0.287 RESID 71 (R): HA 3.749 3.749 4.062 -0.313 RESID 71 (R): C 177.953 177.953 177.652 0.301 RESID 71 (R): CA 58.113 58.113 57.140 0.973 RESID 71 (R): CB 30.068 30.068 29.432 0.636 RESID 71 (R): H 8.167 8.167 7.740 0.427 RESID 72 (Y): N 119.348 119.348 121.658 -2.310 RESID 72 (Y): HA 3.815 3.815 4.181 -0.366 RESID 72 (Y): C 174.749 174.749 175.964 -1.215 RESID 72 (Y): CA 58.814 58.814 61.380 -2.566 RESID 72 (Y): CB 37.817 37.817 38.644 -0.827 RESID 72 (Y): H 7.333 7.333 8.091 -0.758 RESID 73 (Y): N 117.827 117.827 116.151 1.676 RESID 73 (Y): HA 3.769 3.769 4.349 -0.580 RESID 73 (Y): C 176.716 176.716 177.107 -0.391 RESID 73 (Y): CA 57.384 57.384 59.582 -2.198 RESID 73 (Y): H 6.986 6.986 8.376 -1.390 RESID 74 (T): N 108.253 108.253 112.218 -3.965 RESID 74 (T): HA 4.339 4.339 4.321 0.018 RESID 74 (T): C 177.109 177.109 175.707 1.402 RESID 74 (T): CA 61.869 61.869 62.190 -0.321 RESID 74 (T): CB 70.817 70.817 70.260 0.557 RESID 74 (T): H 8.350 8.350 8.539 -0.189 RESID 75 (G): N 111.655 111.655 109.868 1.787 RESID 75 (G): C 173.903 173.903 174.349 -0.446 RESID 75 (G): CA 47.066 47.066 45.387 1.679 RESID 75 (G): H 7.589 7.589 8.366 -0.777 RESID 76 (V): N 122.677 122.677 118.556 4.121 RESID 76 (V): HA 4.159 4.159 4.169 -0.010 RESID 76 (V): C 176.771 176.771 175.392 1.379 RESID 76 (V): CA 61.795 61.795 62.208 -0.413 RESID 76 (V): CB 35.413 35.413 33.226 2.187 RESID 76 (V): H 7.683 7.683 7.243 0.440 RESID 77 (V): N 123.680 123.680 119.162 4.518 RESID 77 (V): HA 4.057 4.057 4.425 -0.368 RESID 77 (V): C 173.920 173.920 174.355 -0.435 RESID 77 (V): CA 61.073 61.073 58.895 2.178 RESID 77 (V): CB 36.582 36.582 34.428 2.154 RESID 77 (V): H 8.470 8.470 7.620 0.850 RESID 78 (N): N 121.071 121.071 119.727 1.344 RESID 78 (N): HA 4.510 4.510 4.650 -0.140 RESID 78 (N): C 174.637 174.637 177.011 -2.374 RESID 78 (N): CA 52.136 52.136 52.928 -0.792 RESID 78 (N): CB 42.117 42.117 40.117 2.000 RESID 78 (N): H 7.519 7.519 8.454 -0.935 RESID 79 (N): N 117.674 117.674 121.478 -3.804 RESID 79 (N): HA 3.785 3.785 4.366 -0.581 RESID 79 (N): C 177.430 177.430 174.578 2.852 RESID 79 (N): CA 55.865 55.865 56.239 -0.374 RESID 79 (N): CB 39.073 39.073 38.745 0.328 RESID 79 (N): H 8.069 8.069 8.879 -0.810 RESID 80 (N): N 117.097 117.097 116.337 0.760 RESID 80 (N): HA 3.835 3.835 4.922 -1.087 RESID 80 (N): C 174.497 174.497 173.963 0.534 RESID 80 (N): CA 55.890 55.890 52.316 3.575 RESID 80 (N): CB 38.364 38.364 38.991 -0.627 RESID 80 (N): H 8.810 8.810 7.968 0.842 RESID 81 (E): N 120.093 120.093 123.223 -3.130 RESID 81 (E): HA 4.056 4.056 4.303 -0.247 RESID 81 (E): C 176.013 176.013 175.396 0.617 RESID 81 (E): CA 56.903 56.903 55.820 1.083 RESID 81 (E): CB 33.459 33.459 31.384 2.075 RESID 81 (E): H 7.224 7.224 8.125 -0.901 RESID 82 (M): N 121.855 121.855 123.436 -1.581 RESID 82 (M): HA 4.633 4.633 4.852 -0.219 RESID 82 (M): C 176.181 176.181 174.712 1.469 RESID 82 (M): CA 56.515 56.515 54.014 2.501 RESID 82 (M): CB 34.397 34.397 35.156 -0.759 RESID 82 (M): H 7.834 7.834 8.446 -0.612 RESID 83 (V): N 112.666 112.666 118.381 -5.715 RESID 83 (V): HA 4.241 4.241 4.837 -0.596 RESID 83 (V): C 174.847 174.847 174.220 0.627 RESID 83 (V): CA 59.792 59.792 58.750 1.042 RESID 83 (V): CB 34.747 34.747 34.441 0.306 RESID 83 (V): H 7.395 7.395 8.234 -0.839 RESID 84 (A): N 124.024 124.024 121.468 2.556 RESID 84 (A): HA 4.393 4.393 4.674 -0.281 RESID 84 (A): C 176.681 176.681 175.373 1.308 RESID 84 (A): CA 51.363 51.363 51.164 0.199 RESID 84 (A): CB 22.694 22.694 22.359 0.335 RESID 84 (A): H 8.571 8.571 8.631 -0.060 RESID 85 (L): N 122.948 122.948 125.467 -2.519 RESID 85 (L): HA 4.695 4.695 4.401 0.294 RESID 85 (L): C 177.702 177.702 176.404 1.298 RESID 85 (L): CA 54.511 54.511 55.161 -0.650 RESID 85 (L): CB 43.062 43.062 42.087 0.975 RESID 85 (L): H 8.109 8.109 8.100 0.009 RESID 86 (Q): N 124.316 124.316 124.364 -0.048 RESID 86 (Q): HA 4.345 4.345 4.633 -0.288 RESID 86 (Q): C 176.050 176.050 175.055 0.995 RESID 86 (Q): CA 55.028 55.028 53.766 1.262 RESID 86 (Q): CB 33.859 33.859 32.781 1.078 RESID 86 (Q): H 8.483 8.483 8.460 0.022 RESID 87 (R): N 130.047 130.047 122.951 7.096 RESID 87 (R): C 177.068 177.068 175.935 1.133 RESID 87 (R): CB 30.030 30.030 30.450 -0.420 RESID 87 (R): H 9.130 9.130 8.632 0.498 RESID 88 (D): N 119.223 119.223 120.322 -1.099 RESID 88 (D): HA 4.908 4.908 4.585 0.323 RESID 88 (D): CA 51.677 51.677 53.704 -2.027 RESID 88 (D): CB 43.123 43.123 41.523 1.600 RESID 88 (D): H 7.849 7.849 8.261 -0.412 RESID 89 (P): HA 4.579 4.579 4.522 0.057 RESID 89 (P): C 177.589 177.589 175.545 2.044 RESID 89 (P): CA 64.305 64.305 63.167 1.138 RESID 89 (P): CB 33.195 33.195 32.085 1.110 RESID 90 (N): N 116.029 116.029 117.746 -1.717 RESID 90 (N): HA 4.446 4.446 4.693 -0.247 RESID 90 (N): C 175.263 175.263 174.759 0.504 RESID 90 (N): CA 53.252 53.252 53.478 -0.226 RESID 90 (N): CB 39.789 39.789 40.377 -0.588 RESID 90 (N): H 7.583 7.583 8.450 -0.867 RESID 91 (N): N 125.053 125.053 121.731 3.322 RESID 91 (N): HA 4.296 4.296 5.044 -0.748 RESID 91 (N): CA 53.608 53.608 50.633 2.975 RESID 91 (N): CB 40.183 40.183 38.365 1.818 RESID 91 (N): H 7.068 7.068 8.067 -0.999 RESID 92 (P): HA 3.773 3.773 4.158 -0.385 RESID 92 (P): C 177.564 177.564 177.403 0.161 RESID 92 (P): CA 64.860 64.860 64.983 -0.123 RESID 92 (P): CB 32.377 32.377 31.784 0.593 RESID 93 (Y): N 117.807 117.807 116.329 1.478 RESID 93 (Y): HA 3.776 3.776 4.453 -0.677 RESID 93 (Y): C 176.938 176.938 177.440 -0.502 RESID 93 (Y): CA 59.903 59.903 59.162 0.741 RESID 93 (Y): CB 39.108 39.108 38.252 0.856 RESID 93 (Y): H 7.920 7.920 7.876 0.044 RESID 94 (D): N 118.032 118.032 119.040 -1.008 RESID 94 (D): HA 4.189 4.189 4.721 -0.532 RESID 94 (D): C 176.160 176.160 176.409 -0.249 RESID 94 (D): CA 54.581 54.581 53.111 1.470 RESID 94 (D): CB 43.096 43.096 39.005 4.091 RESID 94 (D): H 6.995 6.995 8.483 -1.488 RESID 95 (K): N 127.518 127.518 119.131 8.387 RESID 95 (K): HA 3.945 3.945 4.095 -0.150 RESID 95 (K): C 178.263 178.263 176.913 1.350 RESID 95 (K): CA 59.082 59.082 58.262 0.820 RESID 95 (K): CB 32.387 32.387 32.257 0.130 RESID 95 (K): H 8.470 8.470 7.582 0.888 RESID 96 (N): N 119.054 119.054 116.721 2.333 RESID 96 (N): HA 4.052 4.052 4.557 -0.505 RESID 96 (N): C 173.562 173.562 174.596 -1.034 RESID 96 (N): CA 54.105 54.105 53.888 0.217 RESID 96 (N): CB 39.195 39.195 38.330 0.865 RESID 96 (N): H 7.986 7.986 8.293 -0.307 RESID 97 (A): N 117.654 117.654 123.545 -5.891 RESID 97 (A): HA 3.356 3.356 4.269 -0.913 RESID 97 (A): CA 54.662 54.662 51.734 2.928 RESID 97 (A): CB 20.741 20.741 18.668 2.073 RESID 97 (A): H 6.777 6.777 7.203 -0.426 RESID 98 (I): N 125.202 125.202 125.593 -0.391 RESID 98 (I): HA 3.990 3.990 4.164 -0.174 RESID 98 (I): C 176.276 176.276 175.123 1.153 RESID 98 (I): CA 62.549 62.549 60.863 1.686 RESID 98 (I): CB 42.934 42.934 38.483 4.451 RESID 98 (I): H 8.960 8.960 8.022 0.938 RESID 99 (K): N 127.266 127.266 129.209 -1.943 RESID 99 (K): HA 3.841 3.841 4.578 -0.737 RESID 99 (K): C 175.982 175.982 175.430 0.552 RESID 99 (K): CA 57.388 57.388 55.421 1.967 RESID 99 (K): CB 35.213 35.213 33.708 1.505 RESID 99 (K): H 8.929 8.929 8.427 0.502 RESID 100 (V): N 120.680 120.680 128.001 -7.321 RESID 100 (V): HA 4.158 4.158 4.167 -0.009 RESID 100 (V): C 174.786 174.786 174.784 0.002 RESID 100 (V): CA 61.814 61.814 62.437 -0.623 RESID 100 (V): H 7.363 7.363 8.179 -0.816 RESID 101 (N): N 127.192 127.192 127.358 -0.166 RESID 101 (N): HA 5.074 5.074 5.273 -0.199 RESID 101 (N): C 175.753 175.753 174.586 1.167 RESID 101 (N): CA 51.448 51.448 52.318 -0.870 RESID 101 (N): CB 42.130 42.130 41.266 0.864 RESID 101 (N): H 8.997 8.997 8.488 0.509 RESID 102 (N): N 118.027 118.027 121.381 -3.354 RESID 102 (N): HA 4.561 4.561 4.794 -0.233 RESID 102 (N): C 178.869 178.869 176.077 2.792 RESID 102 (N): CA 51.909 51.909 52.803 -0.894 RESID 102 (N): CB 40.117 40.117 39.477 0.640 RESID 102 (N): H 8.255 8.255 8.639 -0.384 RESID 103 (V): N 118.129 118.129 118.850 -0.721 RESID 103 (V): HA 3.511 3.511 3.855 -0.344 RESID 103 (V): C 176.966 176.966 177.027 -0.061 RESID 103 (V): CA 65.684 65.684 64.211 1.473 RESID 103 (V): CB 32.615 32.615 31.597 1.018 RESID 103 (V): H 8.851 8.851 8.206 0.645 RESID 104 (N): N 117.864 117.864 115.884 1.980 RESID 104 (N): HA 4.495 4.495 4.612 -0.117 RESID 104 (N): C 176.162 176.162 176.086 0.076 RESID 104 (N): CA 54.139 54.139 53.604 0.535 RESID 104 (N): CB 40.167 40.167 39.438 0.729 RESID 104 (N): H 7.146 7.146 8.472 -1.326 RESID 105 (G): N 108.029 108.029 106.699 1.330 RESID 105 (G): C 174.349 174.349 174.097 0.252 RESID 105 (G): CA 46.019 46.019 44.677 1.342 RESID 105 (G): H 7.867 7.867 8.069 -0.202 RESID 106 (N): N 119.971 119.971 122.611 -2.640 RESID 106 (N): HA 4.462 4.462 4.580 -0.118 RESID 106 (N): C 175.720 175.720 175.097 0.623 RESID 106 (N): CA 53.233 53.233 53.702 -0.469 RESID 106 (N): CB 40.755 40.755 38.531 2.224 RESID 106 (N): H 7.658 7.658 8.260 -0.602 RESID 107 (Q): N 127.295 127.295 123.509 3.786 RESID 107 (Q): HA 4.348 4.348 4.315 0.033 RESID 107 (Q): C 176.582 176.582 175.482 1.100 RESID 107 (Q): CA 59.013 59.013 56.488 2.525 RESID 107 (Q): H 8.649 8.649 8.744 -0.095 RESID 108 (V): N 126.515 126.515 122.466 4.049 RESID 108 (V): HA 3.583 3.583 4.039 -0.456 RESID 108 (V): C 175.869 175.869 176.366 -0.497 RESID 108 (V): CA 63.154 63.154 64.020 -0.867 RESID 108 (V): CB 35.043 35.043 32.034 3.009 RESID 108 (V): H 9.197 9.197 8.049 1.148 RESID 109 (G): N 101.297 101.297 103.906 -2.609 RESID 109 (G): C 173.935 173.935 171.682 2.253 RESID 109 (G): CA 46.807 46.807 45.365 1.442 RESID 109 (G): H 6.612 6.612 7.557 -0.945 RESID 110 (H): N 124.572 124.572 115.975 8.597 RESID 110 (H): HA 5.064 5.064 5.249 -0.185 RESID 110 (H): C 175.634 175.634 173.033 2.601 RESID 110 (H): CA 58.135 58.135 54.548 3.587 RESID 110 (H): CB 34.416 34.416 32.760 1.656 RESID 110 (H): H 8.994 8.994 7.975 1.019 RESID 111 (L): N 120.339 120.339 120.514 -0.175 RESID 111 (L): HA 3.913 3.913 4.475 -0.562 RESID 111 (L): C 177.827 177.827 176.779 1.048 RESID 111 (L): CA 56.961 56.961 53.804 3.157 RESID 111 (L): CB 44.168 44.168 44.282 -0.114 RESID 111 (L): H 8.254 8.254 8.303 -0.049 RESID 112 (K): N 123.707 123.707 121.845 1.862 RESID 112 (K): HA 3.965 3.965 4.326 -0.361 RESID 112 (K): C 177.859 177.859 177.982 -0.123 RESID 112 (K): CA 58.483 58.483 56.178 2.305 RESID 112 (K): CB 35.050 35.050 32.578 2.472 RESID 112 (K): H 7.769 7.769 8.410 -0.641 RESID 113 (K): N 128.398 128.398 124.973 3.425 RESID 113 (K): HA 3.652 3.652 4.009 -0.357 RESID 113 (K): C 179.448 179.448 178.103 1.345 RESID 113 (K): CA 62.054 62.054 59.119 2.935 RESID 113 (K): CB 32.900 32.900 32.079 0.821 RESID 113 (K): H 9.618 9.618 8.724 0.894 RESID 114 (E): N 122.800 122.800 120.166 2.634 RESID 114 (E): HA 3.895 3.895 3.761 0.134 RESID 114 (E): C 179.646 179.646 178.033 1.613 RESID 114 (E): CA 61.868 61.868 58.947 2.921 RESID 114 (E): CB 29.505 29.505 28.656 0.849 RESID 114 (E): H 9.504 9.504 8.454 1.050 RESID 115 (L): N 120.459 120.459 119.006 1.453 RESID 115 (L): HA 3.840 3.840 4.285 -0.445 RESID 115 (L): C 180.220 180.220 179.212 1.008 RESID 115 (L): CA 57.391 57.391 56.970 0.421 RESID 115 (L): CB 42.800 42.800 40.952 1.848 RESID 115 (L): H 6.999 6.999 7.448 -0.449 RESID 116 (A): N 124.933 124.933 121.039 3.894 RESID 116 (A): HA 3.564 3.564 4.147 -0.583 RESID 116 (A): C 179.793 179.793 179.819 -0.026 RESID 116 (A): CA 56.887 56.887 54.794 2.093 RESID 116 (A): CB 18.256 18.256 18.054 0.202 RESID 116 (A): H 8.268 8.268 8.587 -0.319 RESID 117 (G): N 102.618 102.618 105.972 -3.354 RESID 117 (G): C 179.378 179.378 175.577 3.801 RESID 117 (G): CA 47.648 47.648 46.753 0.895 RESID 117 (G): H 7.850 7.850 7.863 -0.013 RESID 118 (A): N 121.834 121.834 125.043 -3.209 RESID 118 (A): HA 3.347 3.347 4.679 -1.332 RESID 118 (A): C 175.710 175.710 179.458 -3.748 RESID 118 (A): CA 53.830 53.830 53.573 0.257 RESID 118 (A): CB 21.351 21.351 19.396 1.955 RESID 118 (A): H 6.711 6.711 7.653 -0.942 RESID 119 (L): N 115.513 115.513 119.827 -4.314 RESID 119 (L): HA 3.689 3.689 4.092 -0.403 RESID 119 (L): C 179.403 179.403 178.857 0.546 RESID 119 (L): CA 57.867 57.867 57.544 0.323 RESID 119 (L): CB 43.403 43.403 41.339 2.064 RESID 119 (L): H 7.751 7.751 7.806 -0.055 RESID 120 (A): N 126.169 126.169 122.324 3.845 RESID 120 (A): HA 3.396 3.396 3.966 -0.570 RESID 120 (A): C 180.028 180.028 179.338 0.690 RESID 120 (A): CA 58.470 58.470 54.713 3.757 RESID 120 (A): CB 17.311 17.311 18.200 -0.889 RESID 120 (A): H 8.677 8.677 8.212 0.465 RESID 121 (Y): N 117.202 117.202 117.103 0.099 RESID 121 (Y): HA 3.804 3.804 4.378 -0.574 RESID 121 (Y): C 179.190 179.190 178.235 0.955 RESID 121 (Y): CA 62.446 62.446 61.195 1.251 RESID 121 (Y): CB 41.175 41.175 38.236 2.939 RESID 121 (Y): H 7.814 7.814 7.823 -0.009 RESID 122 (I): N 118.376 118.376 120.850 -2.474 RESID 122 (I): HA 3.221 3.221 3.721 -0.500 RESID 122 (I): C 179.567 179.567 177.716 1.851 RESID 122 (I): CA 65.709 65.709 64.491 1.218 RESID 122 (I): CB 39.364 39.364 37.697 1.667 RESID 122 (I): H 6.700 6.700 7.460 -0.760 RESID 123 (M): N 118.715 118.715 119.545 -0.830 RESID 123 (M): HA 3.930 3.930 4.228 -0.298 RESID 123 (M): CA 60.578 60.578 57.757 2.821 RESID 123 (M): H 7.875 7.875 8.191 -0.316 RESID 124 (D): N 122.640 122.640 118.439 4.201 RESID 124 (D): HA 4.024 4.024 4.461 -0.437 RESID 124 (D): C 178.465 178.465 178.021 0.444 RESID 124 (D): CA 58.125 58.125 56.529 1.596 RESID 124 (D): CB 40.239 40.239 41.188 -0.950 RESID 124 (D): H 8.982 8.982 7.882 1.100 RESID 125 (N): N 114.175 114.175 115.547 -1.372 RESID 125 (N): HA 4.355 4.355 4.665 -0.310 RESID 125 (N): C 178.251 178.251 174.795 3.456 RESID 125 (N): CA 54.217 54.217 53.468 0.749 RESID 125 (N): CB 39.514 39.514 38.922 0.592 RESID 125 (N): H 6.852 6.852 7.903 -1.051 RESID 126 (K): N 117.400 117.400 115.649 1.751 RESID 126 (K): HA 3.637 3.637 4.097 -0.460 RESID 126 (K): C 173.105 173.105 176.076 -2.971 RESID 126 (K): CA 58.019 58.019 56.801 1.218 RESID 126 (K): CB 29.937 29.937 29.148 0.789 RESID 126 (K): H 7.470 7.470 7.699 -0.229 RESID 127 (L): N 116.607 116.607 116.898 -0.291 RESID 127 (L): HA 3.888 3.888 4.110 -0.222 RESID 127 (L): C 177.241 177.241 176.304 0.937 RESID 127 (L): CA 57.037 57.037 56.180 0.857 RESID 127 (L): CB 44.944 44.944 42.368 2.576 RESID 127 (L): H 8.129 8.129 7.893 0.236 RESID 128 (A): N 116.230 116.230 115.832 0.398 RESID 128 (A): HA 4.556 4.556 4.657 -0.101 RESID 128 (A): C 177.739 177.739 175.578 2.161 RESID 128 (A): CA 51.924 51.924 51.350 0.574 RESID 128 (A): CB 23.349 23.349 21.760 1.589 RESID 128 (A): H 6.989 6.989 7.245 -0.256 RESID 129 (Q): N 122.261 122.261 120.552 1.709 RESID 129 (Q): HA 4.193 4.193 4.721 -0.528 RESID 129 (Q): C 176.405 176.405 175.092 1.313 RESID 129 (Q): CA 56.131 56.131 54.259 1.872 RESID 129 (Q): CB 31.112 31.112 29.046 2.066 RESID 129 (Q): H 9.297 9.297 8.652 0.645 RESID 130 (I): N 124.990 124.990 127.782 -2.792 RESID 130 (I): HA 4.389 4.389 4.565 -0.176 RESID 130 (I): C 175.622 175.622 175.236 0.386 RESID 130 (I): CA 61.128 61.128 60.875 0.253 RESID 130 (I): CB 40.502 40.502 38.018 2.484 RESID 130 (I): H 8.241 8.241 8.792 -0.551 RESID 131 (E): N 127.920 127.920 128.063 -0.143 RESID 131 (E): HA 4.459 4.459 4.791 -0.332 RESID 131 (E): C 176.434 176.434 175.391 1.043 RESID 131 (E): CA 55.043 55.043 54.943 0.100 RESID 131 (E): H 8.550 8.550 8.008 0.542 RESID 132 (G): N 110.782 110.782 111.906 -1.124 RESID 132 (G): C 176.678 176.678 173.149 3.529 RESID 132 (G): CA 45.486 45.486 43.444 2.042 RESID 132 (G): H 8.803 8.803 8.434 0.369 RESID 133 (V): N 122.743 122.743 119.459 3.284 RESID 133 (V): HA 4.458 4.458 4.480 -0.022 RESID 133 (V): C 171.962 171.962 174.774 -2.812 RESID 133 (V): CA 60.701 60.701 61.347 -0.646 RESID 133 (V): CB 37.576 37.576 35.606 1.970 RESID 133 (V): H 8.218 8.218 8.600 -0.382 RESID 134 (V): N 129.436 129.436 126.667 2.769 RESID 134 (V): HA 4.246 4.246 4.658 -0.412 RESID 134 (V): C 175.045 175.045 173.960 1.085 RESID 134 (V): CA 60.410 60.410 59.053 1.357 RESID 134 (V): H 7.724 7.724 8.323 -0.599 RESID 135 (P): HA 4.009 4.009 4.542 -0.533 RESID 135 (P): CA 64.896 64.896 63.603 1.293 RESID 135 (P): CB 32.700 32.700 31.874 0.826 RESID 136 (F): N 114.326 114.326 115.300 -0.974 RESID 136 (F): HA 4.151 4.151 4.424 -0.273 RESID 136 (F): C 176.141 176.141 177.168 -1.027 RESID 136 (F): CA 56.884 56.884 58.581 -1.697 RESID 136 (F): CB 39.774 39.774 38.562 1.212 RESID 136 (F): H 6.836 6.836 7.438 -0.602 RESID 137 (G): N 104.766 104.766 105.097 -0.331 RESID 137 (G): C 174.293 174.293 174.096 0.197 RESID 137 (G): CA 46.785 46.785 45.092 1.693 RESID 137 (G): H 8.246 8.246 7.605 0.641 RESID 138 (A): N 121.881 121.881 120.973 0.908 RESID 138 (A): HA 3.781 3.781 3.958 -0.177 RESID 138 (A): C 176.160 176.160 176.861 -0.701 RESID 138 (A): CA 54.910 54.910 52.546 2.364 RESID 138 (A): CB 19.327 19.327 17.413 1.914 RESID 138 (A): H 8.006 8.006 8.365 -0.359 RESID 139 (N): N 113.333 113.333 117.607 -4.274 RESID 139 (N): HA 4.453 4.453 4.694 -0.241 RESID 139 (N): C 178.321 178.321 174.505 3.816 RESID 139 (N): CA 53.258 53.258 53.382 -0.124 RESID 139 (N): CB 39.189 39.189 38.861 0.328 RESID 139 (N): H 7.816 7.816 8.816 -1.000 RESID 140 (N): N 122.304 122.304 116.775 5.529 RESID 140 (N): HA 4.091 4.091 4.750 -0.659 RESID 140 (N): C 176.004 176.004 174.074 1.930 RESID 140 (N): CA 54.250 54.250 53.095 1.155 RESID 140 (N): CB 40.114 40.114 40.054 0.060 RESID 140 (N): H 7.583 7.583 7.412 0.171 RESID 141 (A): N 121.529 121.529 123.631 -2.102 RESID 141 (A): HA 3.629 3.629 4.315 -0.686 RESID 141 (A): C 175.797 175.797 177.018 -1.221 RESID 141 (A): CA 54.391 54.391 53.031 1.360 RESID 141 (A): CB 20.390 20.390 19.493 0.897 RESID 141 (A): H 7.986 7.986 8.362 -0.376 RESID 142 (F): N 113.439 113.439 118.357 -4.918 RESID 142 (F): C 178.900 178.900 174.813 4.087 RESID 142 (F): CB 42.402 42.402 40.303 2.099 RESID 142 (F): H 8.092 8.092 7.612 0.480 RESID 143 (T): N 114.555 114.555 117.599 -3.044 RESID 143 (T): HA 5.039 5.039 4.350 0.689 RESID 143 (T): C 177.259 177.259 173.651 3.608 RESID 143 (T): CA 61.022 61.022 62.925 -1.903 RESID 143 (T): H 7.856 7.856 6.959 0.897 RESID 144 (M): N 123.225 123.225 124.481 -1.256 RESID 144 (M): HA 4.861 4.861 5.076 -0.215 RESID 144 (M): C 173.150 173.150 173.248 -0.098 RESID 144 (M): CA 53.809 53.809 52.224 1.585 RESID 144 (M): CB 37.419 37.419 33.940 3.479 RESID 144 (M): H 8.720 8.720 8.209 0.511 RESID 145 (P): HA 4.257 4.257 4.552 -0.295 RESID 145 (P): CA 63.520 63.520 62.221 1.299 RESID 145 (P): CB 33.585 33.585 32.065 1.520 RESID 146 (L): N 117.009 117.009 118.872 -1.863 RESID 146 (L): HA 4.333 4.333 4.636 -0.303 RESID 146 (L): C 174.470 174.470 174.381 0.089 RESID 146 (L): CA 54.218 54.218 54.580 -0.362 RESID 146 (L): CB 47.198 47.198 45.922 1.276 RESID 146 (L): H 7.300 7.300 8.075 -0.775 RESID 147 (H): N 128.727 128.727 125.264 3.463 RESID 147 (H): HA 4.703 4.703 5.255 -0.552 RESID 147 (H): C 175.525 175.525 174.828 0.697 RESID 147 (H): CA 56.550 56.550 53.643 2.907 RESID 147 (H): CB 33.193 33.193 29.731 3.462 RESID 147 (H): H 9.005 9.005 8.262 0.743 RESID 148 (M): N 127.504 127.504 123.869 3.635 RESID 148 (M): HA 5.093 5.093 5.082 0.011 RESID 148 (M): C 176.063 176.063 176.504 -0.441 RESID 148 (M): CA 55.102 55.102 54.135 0.967 RESID 148 (M): CB 37.754 37.754 34.671 3.083 RESID 148 (M): H 8.577 8.577 8.204 0.373 RESID 149 (T): N 117.214 117.214 115.631 1.583 RESID 149 (T): HA 4.442 4.442 4.436 0.006 RESID 149 (T): C 175.611 175.611 172.799 2.812 RESID 149 (T): CA 62.210 62.210 61.934 0.276 RESID 149 (T): CB 71.462 71.462 71.328 0.134 RESID 149 (T): H 8.562 8.562 8.277 0.285 RESID 150 (F): N 123.446 123.446 123.931 -0.485 RESID 150 (F): HA 4.763 4.763 4.903 -0.140 RESID 150 (F): C 173.281 173.281 174.919 -1.638 RESID 150 (F): CA 57.166 57.166 56.977 0.189 RESID 150 (F): CB 43.215 43.215 40.342 2.873 RESID 150 (F): H 8.063 8.063 8.577 -0.514 RESID 151 (W): N 124.626 124.626 124.149 0.477 RESID 151 (W): HA 4.737 4.737 5.684 -0.947 RESID 151 (W): C 174.581 174.581 175.951 -1.370 RESID 151 (W): CA 55.662 55.662 56.005 -0.343 RESID 151 (W): CB 33.560 33.560 33.308 0.252 RESID 151 (W): H 8.705 8.705 8.413 0.292 RESID 152 (G): N 107.917 107.917 110.979 -3.062 RESID 152 (G): C 176.205 176.205 171.985 4.220 RESID 152 (G): CA 47.404 47.404 45.751 1.653 RESID 152 (G): H 8.056 8.056 9.007 -0.951 RESID 153 (K): N 121.060 121.060 119.614 1.446 RESID 153 (K): HA 4.399 4.399 4.866 -0.467 RESID 153 (K): C 172.347 172.347 176.401 -4.054 RESID 153 (K): CA 55.953 55.953 55.301 0.652 RESID 153 (K): CB 34.447 34.447 35.276 -0.830 RESID 153 (K): H 8.806 8.806 8.329 0.477 RESID 154 (E): N 126.172 126.172 121.042 5.130 RESID 154 (E): HA 3.722 3.722 4.007 -0.285 RESID 154 (E): C 179.543 179.543 178.483 1.060 RESID 154 (E): CA 61.053 61.053 60.233 0.821 RESID 154 (E): CB 30.568 30.568 29.538 1.030 RESID 154 (E): H 9.110 9.110 9.179 -0.069 RESID 155 (E): N 116.044 116.044 117.734 -1.690 RESID 155 (E): HA 3.939 3.939 4.062 -0.123 RESID 155 (E): C 179.288 179.288 178.639 0.649 RESID 155 (E): CA 59.609 59.609 58.820 0.789 RESID 155 (E): CB 29.862 29.862 29.267 0.595 RESID 155 (E): H 9.054 9.054 8.179 0.875 RESID 156 (N): N 117.975 117.975 118.344 -0.369 RESID 156 (N): HA 4.861 4.861 4.644 0.217 RESID 156 (N): C 177.764 177.764 176.938 0.826 RESID 156 (N): CA 53.787 53.787 54.839 -1.052 RESID 156 (N): CB 41.140 41.140 38.426 2.714 RESID 156 (N): H 8.049 8.049 7.608 0.441 RESID 157 (R): N 123.887 123.887 120.412 3.475 RESID 157 (R): HA 1.923 1.923 3.735 -1.812 RESID 157 (R): C 175.069 175.069 177.793 -2.724 RESID 157 (R): CA 61.298 61.298 59.270 2.027 RESID 157 (R): CB 32.175 32.175 29.697 2.478 RESID 157 (R): H 7.438 7.438 8.320 -0.882 RESID 158 (K): N 120.763 120.763 120.405 0.358 RESID 158 (K): HA 3.557 3.557 4.048 -0.491 RESID 158 (K): C 179.222 179.222 178.107 1.115 RESID 158 (K): CA 60.250 60.250 59.376 0.874 RESID 158 (K): CB 32.547 32.547 32.232 0.315 RESID 158 (K): H 8.281 8.281 7.544 0.737 RESID 159 (A): N 122.126 122.126 121.454 0.672 RESID 159 (A): HA 3.815 3.815 4.133 -0.318 RESID 159 (A): C 178.401 178.401 179.439 -1.038 RESID 159 (A): CA 55.847 55.847 54.603 1.244 RESID 159 (A): CB 19.474 19.474 18.247 1.227 RESID 159 (A): H 7.869 7.869 7.580 0.289 RESID 160 (V): N 118.843 118.843 118.320 0.523 RESID 160 (V): HA 3.027 3.027 3.377 -0.350 RESID 160 (V): C 182.541 182.541 176.770 5.771 RESID 160 (V): CA 68.174 68.174 65.102 3.072 RESID 160 (V): CB 32.228 32.228 31.066 1.162 RESID 160 (V): H 7.400 7.400 7.744 -0.344 RESID 161 (S): N 115.825 115.825 115.375 0.450 RESID 161 (S): HA 3.494 3.494 4.114 -0.620 RESID 161 (S): C 177.700 177.700 176.122 1.578 RESID 161 (S): CA 63.517 63.517 62.104 1.413 RESID 161 (S): CB 63.530 63.530 62.827 0.703 RESID 161 (S): H 7.781 7.781 7.530 0.251 RESID 162 (D): N 122.654 122.654 120.734 1.920 RESID 162 (D): HA 4.024 4.024 4.182 -0.158 RESID 162 (D): C 181.188 181.188 178.355 2.833 RESID 162 (D): CA 58.147 58.147 57.266 0.881 RESID 162 (D): CB 40.761 40.761 40.902 -0.141 RESID 162 (D): H 9.024 9.024 8.064 0.960 RESID 163 (Q): N 121.737 121.737 118.587 3.150 RESID 163 (Q): HA 3.917 3.917 3.971 -0.054 RESID 163 (Q): C 179.677 179.677 178.449 1.228 RESID 163 (Q): CA 58.897 58.897 58.298 0.599 RESID 163 (Q): CB 27.137 27.137 28.565 -1.428 RESID 163 (Q): H 7.306 7.306 7.517 -0.211 RESID 164 (L): N 118.164 118.164 120.068 -1.904 RESID 164 (L): HA 3.745 3.745 4.157 -0.412 RESID 164 (L): C 178.357 178.357 179.234 -0.877 RESID 164 (L): CA 59.308 59.308 57.237 2.071 RESID 164 (L): CB 41.517 41.517 41.772 -0.255 RESID 164 (L): H 7.537 7.537 7.871 -0.334 RESID 165 (K): N 122.529 122.529 118.184 4.345 RESID 165 (K): HA 3.908 3.908 4.096 -0.188 RESID 165 (K): C 180.698 180.698 178.205 2.493 RESID 165 (K): CA 60.571 60.571 58.375 2.196 RESID 165 (K): CB 33.353 33.353 32.028 1.325 RESID 165 (K): H 8.155 8.155 7.996 0.159 RESID 166 (K): N 121.075 121.075 117.925 3.150 RESID 166 (K): HA 3.667 3.667 4.116 -0.449 RESID 166 (K): C 181.334 181.334 178.721 2.613 RESID 166 (K): CA 59.706 59.706 58.611 1.095 RESID 166 (K): H 7.549 7.549 7.864 -0.315 RESID 167 (H): N 116.575 116.575 113.957 2.618 RESID 167 (H): HA 4.151 4.151 4.590 -0.439 RESID 167 (H): C 177.661 177.661 175.957 1.704 RESID 167 (H): CA 56.833 56.833 56.361 0.472 RESID 167 (H): CB 33.847 33.847 31.023 2.824 RESID 167 (H): H 7.033 7.033 8.134 -1.101 RESID 168 (G): N 107.239 107.239 106.964 0.275 RESID 168 (G): C 174.754 174.754 174.210 0.544 RESID 168 (G): CA 46.379 46.379 45.515 0.864 RESID 168 (G): H 7.472 7.472 7.904 -0.432 RESID 169 (F): N 120.389 120.389 122.641 -2.252 RESID 169 (F): C 174.695 174.695 174.210 0.485 RESID 169 (F): CB 42.999 42.999 40.458 2.541 RESID 169 (F): H 7.674 7.674 7.909 -0.235 RESID 170 (K): N 121.445 121.445 122.462 -1.017 RESID 170 (K): HA 4.070 4.070 4.710 -0.640 RESID 170 (K): C 174.927 174.927 174.121 0.806 RESID 170 (K): CA 56.553 56.553 55.684 0.869 RESID 170 (K): CB 35.661 35.661 34.209 1.452 RESID 170 (K): H 8.062 8.062 8.407 -0.345 N HA C CA CB H RESID 52 (D): 1.655 -0.210 0.248 -0.605 1.064 -0.092 RESID 53 (E): 3.154 -0.349 0.125 0.675 0.842 0.006 RESID 54 (E): 0.468 -0.430 1.596 1.731 2.311 0.166 RESID 55 (V): 5.133 -0.557 1.360 1.682 1.529 0.284 RESID 56 (D): 4.002 -0.434 0.785 2.400 -0.950 0.112 RESID 57 (S): -0.840 -0.669 -0.650 0.123 2.132 -0.812 RESID 58 (V): -1.632 -0.112 0.079 0.064 1.816 0.836 RESID 59 (L): 0.559 -1.476 2.771 0.549 0.713 -0.454 RESID 60 (F): -0.039 -0.049 1.795 -3.249 -2.557 0.670 RESID 61 (G): -0.363 ----- -0.498 0.195 ----- -0.735 RESID 62 (S): 0.322 0.767 -0.908 0.299 2.392 0.214 RESID 63 (L): -1.407 -0.297 -0.525 0.982 5.220 0.565 RESID 64 (R): 5.698 -0.557 1.692 0.358 -0.317 -0.213 RESID 65 (G): 2.650 ----- 0.923 1.539 ----- 0.202 RESID 66 (H): -0.039 -0.133 -0.388 2.406 2.956 -1.632 RESID 67 (V): -0.880 -0.096 -0.203 0.593 0.824 1.060 RESID 68 (V): -4.192 0.669 -0.116 -2.650 4.027 0.551 RESID 69 (G): -0.370 ----- 0.377 0.924 ----- 1.674 RESID 70 (L): -5.911 -0.035 2.273 1.136 0.734 -1.029 RESID 71 (R): -0.287 -0.313 0.301 0.973 0.636 0.427 RESID 72 (Y): -2.310 -0.366 -1.215 -2.566 -0.827 -0.758 RESID 73 (Y): 1.676 -0.580 -0.391 -2.198 ----- -1.390 RESID 74 (T): -3.965 0.018 1.402 -0.321 0.557 -0.189 RESID 75 (G): 1.787 ----- -0.446 1.679 ----- -0.777 RESID 76 (V): 4.121 -0.010 1.379 -0.413 2.187 0.440 RESID 77 (V): 4.518 -0.368 -0.435 2.178 2.154 0.850 RESID 78 (N): 1.344 -0.140 -2.374 -0.792 2.000 -0.935 RESID 79 (N): -3.804 -0.581 2.852 -0.374 0.328 -0.810 RESID 80 (N): 0.760 -1.087 0.534 3.575 -0.627 0.842 RESID 81 (E): -3.130 -0.247 0.617 1.083 2.075 -0.901 RESID 82 (M): -1.581 -0.219 1.469 2.501 -0.759 -0.612 RESID 83 (V): -5.715 -0.596 0.627 1.042 0.306 -0.839 RESID 84 (A): 2.556 -0.281 1.308 0.199 0.335 -0.060 RESID 85 (L): -2.519 0.294 1.298 -0.650 0.975 0.009 RESID 86 (Q): -0.048 -0.288 0.995 1.262 1.078 0.022 RESID 87 (R): 7.096 ----- 1.133 ----- -0.420 0.498 RESID 88 (D): -1.099 0.323 ----- -2.027 1.600 -0.412 RESID 89 (P): ----- 0.057 2.044 1.138 1.110 ----- RESID 90 (N): -1.717 -0.247 0.504 -0.226 -0.588 -0.867 RESID 91 (N): 3.322 -0.748 ----- 2.975 1.818 -0.999 RESID 92 (P): ----- -0.385 0.161 -0.123 0.593 ----- RESID 93 (Y): 1.478 -0.677 -0.502 0.741 0.856 0.044 RESID 94 (D): -1.008 -0.532 -0.249 1.470 4.091 -1.488 RESID 95 (K): 8.387 -0.150 1.350 0.820 0.130 0.888 RESID 96 (N): 2.333 -0.505 -1.034 0.217 0.865 -0.307 RESID 97 (A): -5.891 -0.913 ----- 2.928 2.073 -0.426 RESID 98 (I): -0.391 -0.174 1.153 1.686 4.451 0.938 RESID 99 (K): -1.943 -0.737 0.552 1.967 1.505 0.502 RESID 100 (V): -7.321 -0.009 0.002 -0.623 ----- -0.816 RESID 101 (N): -0.166 -0.199 1.167 -0.870 0.864 0.509 RESID 102 (N): -3.354 -0.233 2.792 -0.894 0.640 -0.384 RESID 103 (V): -0.721 -0.344 -0.061 1.473 1.018 0.645 RESID 104 (N): 1.980 -0.117 0.076 0.535 0.729 -1.326 RESID 105 (G): 1.330 ----- 0.252 1.342 ----- -0.202 RESID 106 (N): -2.640 -0.118 0.623 -0.469 2.224 -0.602 RESID 107 (Q): 3.786 0.033 1.100 2.525 ----- -0.095 RESID 108 (V): 4.049 -0.456 -0.497 -0.867 3.009 1.148 RESID 109 (G): -2.609 ----- 2.253 1.442 ----- -0.945 RESID 110 (H): 8.597 -0.185 2.601 3.587 1.656 1.019 RESID 111 (L): -0.175 -0.562 1.048 3.157 -0.114 -0.049 RESID 112 (K): 1.862 -0.361 -0.123 2.305 2.472 -0.641 RESID 113 (K): 3.425 -0.357 1.345 2.935 0.821 0.894 RESID 114 (E): 2.634 0.134 1.613 2.921 0.849 1.050 RESID 115 (L): 1.453 -0.445 1.008 0.421 1.848 -0.449 RESID 116 (A): 3.894 -0.583 -0.026 2.093 0.202 -0.319 RESID 117 (G): -3.354 ----- 3.801 0.895 ----- -0.013 RESID 118 (A): -3.209 -1.332 -3.748 0.257 1.955 -0.942 RESID 119 (L): -4.314 -0.403 0.546 0.323 2.064 -0.055 RESID 120 (A): 3.845 -0.570 0.690 3.757 -0.889 0.465 RESID 121 (Y): 0.099 -0.574 0.955 1.251 2.939 -0.009 RESID 122 (I): -2.474 -0.500 1.851 1.218 1.667 -0.760 RESID 123 (M): -0.830 -0.298 ----- 2.821 ----- -0.316 RESID 124 (D): 4.201 -0.437 0.444 1.596 -0.950 1.100 RESID 125 (N): -1.372 -0.310 3.456 0.749 0.592 -1.051 RESID 126 (K): 1.751 -0.460 -2.971 1.218 0.789 -0.229 RESID 127 (L): -0.291 -0.222 0.937 0.857 2.576 0.236 RESID 128 (A): 0.398 -0.101 2.161 0.574 1.589 -0.256 RESID 129 (Q): 1.709 -0.528 1.313 1.872 2.066 0.645 RESID 130 (I): -2.792 -0.176 0.386 0.253 2.484 -0.551 RESID 131 (E): -0.143 -0.332 1.043 0.100 ----- 0.542 RESID 132 (G): -1.124 ----- 3.529 2.042 ----- 0.369 RESID 133 (V): 3.284 -0.022 -2.812 -0.646 1.970 -0.382 RESID 134 (V): 2.769 -0.412 1.085 1.357 ----- -0.599 RESID 135 (P): ----- -0.533 ----- 1.293 0.826 ----- RESID 136 (F): -0.974 -0.273 -1.027 -1.697 1.212 -0.602 RESID 137 (G): -0.331 ----- 0.197 1.693 ----- 0.641 RESID 138 (A): 0.908 -0.177 -0.701 2.364 1.914 -0.359 RESID 139 (N): -4.274 -0.241 3.816 -0.124 0.328 -1.000 RESID 140 (N): 5.529 -0.659 1.930 1.155 0.060 0.171 RESID 141 (A): -2.102 -0.686 -1.221 1.360 0.897 -0.376 RESID 142 (F): -4.918 ----- 4.087 ----- 2.099 0.480 RESID 143 (T): -3.044 0.689 3.608 -1.903 ----- 0.897 RESID 144 (M): -1.256 -0.215 -0.098 1.585 3.479 0.511 RESID 145 (P): ----- -0.295 ----- 1.299 1.520 ----- RESID 146 (L): -1.863 -0.303 0.089 -0.362 1.276 -0.775 RESID 147 (H): 3.463 -0.552 0.697 2.907 3.462 0.743 RESID 148 (M): 3.635 0.011 -0.441 0.967 3.083 0.373 RESID 149 (T): 1.583 0.006 2.812 0.276 0.134 0.285 RESID 150 (F): -0.485 -0.140 -1.638 0.189 2.873 -0.514 RESID 151 (W): 0.477 -0.947 -1.370 -0.343 0.252 0.292 RESID 152 (G): -3.062 ----- 4.220 1.653 ----- -0.951 RESID 153 (K): 1.446 -0.467 -4.054 0.652 -0.830 0.477 RESID 154 (E): 5.130 -0.285 1.060 0.821 1.030 -0.069 RESID 155 (E): -1.690 -0.123 0.649 0.789 0.595 0.875 RESID 156 (N): -0.369 0.217 0.826 -1.052 2.714 0.441 RESID 157 (R): 3.475 -1.812 -2.724 2.027 2.478 -0.882 RESID 158 (K): 0.358 -0.491 1.115 0.874 0.315 0.737 RESID 159 (A): 0.672 -0.318 -1.038 1.244 1.227 0.289 RESID 160 (V): 0.523 -0.350 5.771 3.072 1.162 -0.344 RESID 161 (S): 0.450 -0.620 1.578 1.413 0.703 0.251 RESID 162 (D): 1.920 -0.158 2.833 0.881 -0.141 0.960 RESID 163 (Q): 3.150 -0.054 1.228 0.599 -1.428 -0.211 RESID 164 (L): -1.904 -0.412 -0.877 2.071 -0.255 -0.334 RESID 165 (K): 4.345 -0.188 2.493 2.196 1.325 0.159 RESID 166 (K): 3.150 -0.449 2.613 1.095 ----- -0.315 RESID 167 (H): 2.618 -0.439 1.704 0.472 2.824 -1.101 RESID 168 (G): 0.275 ----- 0.544 0.864 ----- -0.432 RESID 169 (F): -2.252 ----- 0.485 ----- 2.541 -0.235 RESID 170 (K): -1.017 -0.640 0.806 0.869 1.452 -0.345 DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 115 Average Difference: -0.345 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.535 ppm Count: 128 Average Difference: 0.331 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.761 ppm Count: 114 Average Difference: -0.724 +/- 1.613 ppm DATA CS_STAT_INFO CA RMS: 1.594 ppm Count: 117 Average Difference: -0.857 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.821 ppm Count: 101 Average Difference: -1.258 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 115 Average Difference: 0.066 +/- 0.679 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.321 -0.189 RESID 51 (S): C 175.388 175.388 175.382 0.006 RESID 51 (S): CA 59.546 59.546 59.557 -0.011 RESID 51 (S): CB 64.627 64.627 63.519 1.109 RESID 52 (D): N 122.751 122.751 118.331 4.420 RESID 52 (D): HA 4.228 4.228 4.570 -0.342 RESID 52 (D): C 177.122 177.122 177.566 -0.444 RESID 52 (D): CA 55.747 55.747 56.192 -0.445 RESID 52 (D): CB 41.668 41.668 40.922 0.746 RESID 52 (D): H 8.271 8.271 8.517 -0.246 RESID 53 (E): N 120.650 120.650 119.954 0.696 RESID 53 (E): HA 3.915 3.915 4.301 -0.386 RESID 53 (E): C 177.380 177.380 177.992 -0.612 RESID 53 (E): CA 57.670 57.670 57.895 -0.225 RESID 53 (E): CB 31.096 31.096 30.663 0.433 RESID 53 (E): H 7.911 7.911 7.626 0.285 RESID 54 (E): N 122.537 122.537 120.502 2.035 RESID 54 (E): HA 3.982 3.982 4.385 -0.403 RESID 54 (E): C 177.364 177.364 176.674 0.690 RESID 54 (E): CA 57.235 57.235 56.086 1.149 RESID 54 (E): CB 30.913 30.913 27.556 3.357 RESID 54 (E): H 7.938 7.938 8.097 -0.159 RESID 55 (V): N 121.421 121.421 116.854 4.567 RESID 55 (V): HA 3.820 3.820 4.262 -0.442 RESID 55 (V): C 176.642 176.642 176.134 0.508 RESID 55 (V): CA 63.079 63.079 62.232 0.847 RESID 55 (V): CB 33.839 33.839 32.984 0.855 RESID 55 (V): H 7.773 7.773 7.394 0.379 RESID 56 (D): N 124.256 124.256 122.006 2.250 RESID 56 (D): HA 4.321 4.321 4.704 -0.383 RESID 56 (D): C 176.628 176.628 175.375 1.253 RESID 56 (D): CA 55.306 55.306 53.991 1.315 RESID 56 (D): CB 41.796 41.796 42.060 -0.264 RESID 56 (D): H 8.109 8.109 8.281 -0.172 RESID 57 (S): N 116.602 116.602 120.797 -4.195 RESID 57 (S): HA 4.171 4.171 4.601 -0.430 RESID 57 (S): C 174.493 174.493 174.545 -0.052 RESID 57 (S): CA 59.127 59.127 58.608 0.519 RESID 57 (S): CB 65.240 65.240 63.291 1.949 RESID 57 (S): H 7.650 7.650 8.590 -0.940 RESID 58 (V): N 121.062 121.062 122.306 -1.244 RESID 58 (V): HA 4.343 4.343 4.425 -0.082 RESID 58 (V): C 175.102 175.102 175.256 -0.154 RESID 58 (V): CA 60.699 60.699 59.831 0.868 RESID 58 (V): CB 35.738 35.738 34.265 1.473 RESID 58 (V): H 9.140 9.140 7.891 1.249 RESID 59 (L): N 124.289 124.289 121.835 2.454 RESID 59 (L): HA 3.208 3.208 4.588 -1.380 RESID 59 (L): C 178.716 178.716 176.568 2.148 RESID 59 (L): CA 55.431 55.431 55.603 -0.172 RESID 59 (L): CB 42.527 42.527 41.661 0.866 RESID 59 (L): H 7.899 7.899 8.339 -0.440 RESID 60 (F): N 127.867 127.867 128.930 -1.063 RESID 60 (F): HA 4.621 4.621 4.437 0.184 RESID 60 (F): C 177.138 177.138 175.999 1.139 RESID 60 (F): CA 55.668 55.668 59.489 -3.821 RESID 60 (F): CB 38.542 38.542 40.239 -1.697 RESID 60 (F): H 8.895 8.895 8.688 0.207 RESID 61 (G): N 104.204 104.204 104.452 -0.248 RESID 61 (G): C 171.354 171.354 171.938 -0.584 RESID 61 (G): CA 45.147 45.147 44.629 0.518 RESID 61 (G): H 6.803 6.803 7.646 -0.843 RESID 62 (S): N 115.283 115.283 115.150 0.133 RESID 62 (S): HA 5.415 5.415 5.136 0.279 RESID 62 (S): C 172.742 172.742 173.960 -1.218 RESID 62 (S): CA 57.782 57.782 57.089 0.693 RESID 62 (S): CB 68.090 68.090 65.068 3.022 RESID 62 (S): H 8.545 8.545 8.482 0.063 RESID 63 (L): N 120.955 120.955 122.712 -1.757 RESID 63 (L): HA 4.320 4.320 4.945 -0.625 RESID 63 (L): C 175.455 175.455 177.176 -1.721 RESID 63 (L): CA 55.175 55.175 54.054 1.121 RESID 63 (L): CB 48.522 48.522 44.005 4.517 RESID 63 (L): H 8.641 8.641 8.121 0.520 RESID 64 (R): N 125.221 125.221 117.026 8.195 RESID 64 (R): HA 4.725 4.725 4.772 -0.047 RESID 64 (R): C 176.629 176.629 175.453 1.176 RESID 64 (R): CA 55.584 55.584 54.950 0.634 RESID 64 (R): CB 31.603 31.603 30.233 1.370 RESID 64 (R): H 8.289 8.289 8.271 0.018 RESID 65 (G): N 112.442 112.442 108.194 4.248 RESID 65 (G): C 172.784 172.784 172.493 0.291 RESID 65 (G): CA 45.566 45.566 43.823 1.743 RESID 65 (G): H 8.540 8.540 7.709 0.831 RESID 66 (H): N 117.440 117.440 117.539 -0.099 RESID 66 (H): HA 4.984 4.984 5.239 -0.255 RESID 66 (H): C 174.571 174.571 175.080 -0.509 RESID 66 (H): CA 57.791 57.791 54.871 2.920 RESID 66 (H): CB 35.851 35.851 31.743 4.108 RESID 66 (H): H 6.699 6.699 8.193 -1.494 RESID 67 (V): N 124.082 124.082 124.429 -0.347 RESID 67 (V): HA 4.080 4.080 4.020 0.060 RESID 67 (V): C 175.991 175.991 175.817 0.174 RESID 67 (V): CA 62.350 62.350 62.270 0.080 RESID 67 (V): CB 32.894 32.894 32.251 0.643 RESID 67 (V): H 9.347 9.347 8.326 1.021 RESID 68 (V): N 119.330 119.330 124.061 -4.731 RESID 68 (V): HA 4.983 4.983 4.462 0.521 RESID 68 (V): C 176.940 176.940 176.792 0.148 RESID 68 (V): CA 60.095 60.095 62.538 -2.443 RESID 68 (V): CB 35.866 35.866 31.735 4.131 RESID 68 (V): H 9.187 9.187 8.706 0.481 RESID 69 (G): N 108.799 108.799 109.721 -0.922 RESID 69 (G): C 176.080 176.080 175.932 0.148 RESID 69 (G): CA 47.754 47.754 46.766 0.988 RESID 69 (G): H 9.160 9.160 7.604 1.556 RESID 70 (L): N 115.170 115.170 122.291 -7.121 RESID 70 (L): HA 4.096 4.096 3.863 0.233 RESID 70 (L): C 180.919 180.919 178.499 2.420 RESID 70 (L): CA 58.104 58.104 57.275 0.829 RESID 70 (L): CB 41.908 41.908 41.448 0.460 RESID 70 (L): H 6.761 6.761 7.824 -1.063 RESID 71 (R): N 114.239 114.239 116.802 -2.563 RESID 71 (R): HA 3.749 3.749 3.961 -0.212 RESID 71 (R): C 177.953 177.953 177.385 0.568 RESID 71 (R): CA 58.113 58.113 58.148 -0.035 RESID 71 (R): CB 30.068 30.068 29.168 0.900 RESID 71 (R): H 8.167 8.167 7.671 0.496 RESID 72 (Y): N 119.348 119.348 121.436 -2.088 RESID 72 (Y): HA 3.815 3.815 4.182 -0.367 RESID 72 (Y): C 174.749 174.749 176.150 -1.401 RESID 72 (Y): CA 58.814 58.814 61.306 -2.491 RESID 72 (Y): CB 37.817 37.817 38.774 -0.957 RESID 72 (Y): H 7.333 7.333 8.019 -0.686 RESID 73 (Y): N 117.827 117.827 116.967 0.860 RESID 73 (Y): HA 3.769 3.769 4.544 -0.775 RESID 73 (Y): C 176.716 176.716 176.596 0.120 RESID 73 (Y): CA 57.384 57.384 59.084 -1.700 RESID 73 (Y): H 6.986 6.986 8.090 -1.104 RESID 74 (T): N 108.253 108.253 110.734 -2.481 RESID 74 (T): HA 4.339 4.339 4.220 0.119 RESID 74 (T): C 177.109 177.109 176.061 1.048 RESID 74 (T): CA 61.869 61.869 62.214 -0.345 RESID 74 (T): CB 70.817 70.817 70.421 0.396 RESID 74 (T): H 8.350 8.350 7.949 0.401 RESID 75 (G): N 111.655 111.655 111.773 -0.118 RESID 75 (G): C 173.903 173.903 173.625 0.278 RESID 75 (G): CA 47.066 47.066 45.698 1.368 RESID 75 (G): H 7.589 7.589 8.328 -0.739 RESID 76 (V): N 122.677 122.677 114.121 8.556 RESID 76 (V): HA 4.159 4.159 5.514 -1.355 RESID 76 (V): C 176.771 176.771 174.298 2.473 RESID 76 (V): CA 61.795 61.795 59.214 2.581 RESID 76 (V): CB 35.413 35.413 35.152 0.261 RESID 76 (V): H 7.683 7.683 7.201 0.482 RESID 77 (V): N 123.680 123.680 118.420 5.260 RESID 77 (V): HA 4.057 4.057 4.476 -0.419 RESID 77 (V): C 173.920 173.920 174.111 -0.191 RESID 77 (V): CA 61.073 61.073 59.272 1.801 RESID 77 (V): CB 36.582 36.582 34.440 2.142 RESID 77 (V): H 8.470 8.470 7.911 0.559 RESID 78 (N): N 121.071 121.071 118.966 2.105 RESID 78 (N): HA 4.510 4.510 4.647 -0.137 RESID 78 (N): C 174.637 174.637 177.147 -2.510 RESID 78 (N): CA 52.136 52.136 53.294 -1.158 RESID 78 (N): CB 42.117 42.117 39.733 2.384 RESID 78 (N): H 7.519 7.519 8.303 -0.784 RESID 79 (N): N 117.674 117.674 120.325 -2.651 RESID 79 (N): HA 3.785 3.785 4.443 -0.658 RESID 79 (N): C 177.430 177.430 174.530 2.900 RESID 79 (N): CA 55.865 55.865 55.717 0.148 RESID 79 (N): CB 39.073 39.073 38.618 0.455 RESID 79 (N): H 8.069 8.069 8.892 -0.823 RESID 80 (N): N 117.097 117.097 112.547 4.550 RESID 80 (N): HA 3.835 3.835 4.865 -1.030 RESID 80 (N): C 174.497 174.497 174.651 -0.154 RESID 80 (N): CA 55.890 55.890 51.869 4.021 RESID 80 (N): CB 38.364 38.364 38.744 -0.380 RESID 80 (N): H 8.810 8.810 8.087 0.723 RESID 81 (E): N 120.093 120.093 121.251 -1.158 RESID 81 (E): HA 4.056 4.056 4.331 -0.275 RESID 81 (E): C 176.013 176.013 175.344 0.669 RESID 81 (E): CA 56.903 56.903 56.086 0.817 RESID 81 (E): CB 33.459 33.459 31.064 2.395 RESID 81 (E): H 7.224 7.224 7.930 -0.706 RESID 82 (M): N 121.855 121.855 123.767 -1.912 RESID 82 (M): HA 4.633 4.633 4.886 -0.253 RESID 82 (M): C 176.181 176.181 174.893 1.288 RESID 82 (M): CA 56.515 56.515 54.210 2.305 RESID 82 (M): CB 34.397 34.397 34.448 -0.051 RESID 82 (M): H 7.834 7.834 8.425 -0.591 RESID 83 (V): N 112.666 112.666 118.160 -5.494 RESID 83 (V): HA 4.241 4.241 4.838 -0.597 RESID 83 (V): C 174.847 174.847 174.301 0.546 RESID 83 (V): CA 59.792 59.792 58.891 0.901 RESID 83 (V): CB 34.747 34.747 33.904 0.843 RESID 83 (V): H 7.395 7.395 7.980 -0.585 RESID 84 (A): N 124.024 124.024 123.789 0.235 RESID 84 (A): HA 4.393 4.393 4.705 -0.312 RESID 84 (A): C 176.681 176.681 176.276 0.405 RESID 84 (A): CA 51.363 51.363 50.364 0.999 RESID 84 (A): CB 22.694 22.694 21.187 1.507 RESID 84 (A): H 8.571 8.571 8.403 0.168 RESID 85 (L): N 122.948 122.948 126.195 -3.247 RESID 85 (L): HA 4.695 4.695 4.319 0.376 RESID 85 (L): C 177.702 177.702 176.460 1.242 RESID 85 (L): CA 54.511 54.511 55.292 -0.781 RESID 85 (L): CB 43.062 43.062 41.078 1.984 RESID 85 (L): H 8.109 8.109 8.928 -0.819 RESID 86 (Q): N 124.316 124.316 125.044 -0.728 RESID 86 (Q): HA 4.345 4.345 4.609 -0.264 RESID 86 (Q): C 176.050 176.050 174.907 1.143 RESID 86 (Q): CA 55.028 55.028 53.998 1.030 RESID 86 (Q): CB 33.859 33.859 32.393 1.466 RESID 86 (Q): H 8.483 8.483 8.593 -0.110 RESID 87 (R): N 130.047 130.047 123.528 6.519 RESID 87 (R): C 177.068 177.068 176.251 0.817 RESID 87 (R): CB 30.030 30.030 30.845 -0.815 RESID 87 (R): H 9.130 9.130 8.539 0.591 RESID 88 (D): N 119.223 119.223 119.867 -0.644 RESID 88 (D): HA 4.908 4.908 4.663 0.245 RESID 88 (D): CA 51.677 51.677 53.034 -1.357 RESID 88 (D): CB 43.123 43.123 40.115 3.008 RESID 88 (D): H 7.849 7.849 8.598 -0.749 RESID 89 (P): HA 4.579 4.579 4.368 0.211 RESID 89 (P): C 177.589 177.589 176.241 1.348 RESID 89 (P): CA 64.305 64.305 63.927 0.378 RESID 89 (P): CB 33.195 33.195 32.549 0.646 RESID 90 (N): N 116.029 116.029 114.848 1.181 RESID 90 (N): HA 4.446 4.446 4.627 -0.181 RESID 90 (N): C 175.263 175.263 173.778 1.485 RESID 90 (N): CA 53.252 53.252 53.280 -0.028 RESID 90 (N): CB 39.789 39.789 38.565 1.224 RESID 90 (N): H 7.583 7.583 8.033 -0.450 RESID 91 (N): N 125.053 125.053 121.909 3.144 RESID 91 (N): HA 4.296 4.296 4.694 -0.398 RESID 91 (N): CA 53.608 53.608 52.312 1.296 RESID 91 (N): CB 40.183 40.183 37.968 2.215 RESID 91 (N): H 7.068 7.068 8.410 -1.342 RESID 92 (P): HA 3.773 3.773 4.357 -0.584 RESID 92 (P): C 177.564 177.564 176.208 1.356 RESID 92 (P): CA 64.860 64.860 63.630 1.230 RESID 92 (P): CB 32.377 32.377 32.048 0.329 RESID 93 (Y): N 117.807 117.807 118.622 -0.815 RESID 93 (Y): HA 3.776 3.776 4.475 -0.699 RESID 93 (Y): C 176.938 176.938 175.932 1.006 RESID 93 (Y): CA 59.903 59.903 58.281 1.622 RESID 93 (Y): CB 39.108 39.108 38.502 0.606 RESID 93 (Y): H 7.920 7.920 7.522 0.398 RESID 94 (D): N 118.032 118.032 120.576 -2.544 RESID 94 (D): HA 4.189 4.189 4.949 -0.760 RESID 94 (D): C 176.160 176.160 176.231 -0.071 RESID 94 (D): CA 54.581 54.581 53.777 0.804 RESID 94 (D): CB 43.096 43.096 41.287 1.809 RESID 94 (D): H 6.995 6.995 8.269 -1.274 RESID 95 (K): N 127.518 127.518 123.373 4.145 RESID 95 (K): HA 3.945 3.945 4.181 -0.236 RESID 95 (K): C 178.263 178.263 176.744 1.519 RESID 95 (K): CA 59.082 59.082 58.416 0.666 RESID 95 (K): CB 32.387 32.387 32.218 0.169 RESID 95 (K): H 8.470 8.470 8.614 -0.144 RESID 96 (N): N 119.054 119.054 115.472 3.582 RESID 96 (N): HA 4.052 4.052 4.576 -0.524 RESID 96 (N): C 173.562 173.562 174.660 -1.098 RESID 96 (N): CA 54.105 54.105 53.185 0.920 RESID 96 (N): CB 39.195 39.195 37.914 1.281 RESID 96 (N): H 7.986 7.986 8.088 -0.102 RESID 97 (A): N 117.654 117.654 122.817 -5.163 RESID 97 (A): HA 3.356 3.356 4.303 -0.947 RESID 97 (A): CA 54.662 54.662 51.919 2.743 RESID 97 (A): CB 20.741 20.741 18.730 2.011 RESID 97 (A): H 6.777 6.777 7.184 -0.407 RESID 98 (I): N 125.202 125.202 124.984 0.218 RESID 98 (I): HA 3.990 3.990 4.370 -0.380 RESID 98 (I): C 176.276 176.276 174.952 1.324 RESID 98 (I): CA 62.549 62.549 60.427 2.122 RESID 98 (I): CB 42.934 42.934 39.018 3.916 RESID 98 (I): H 8.960 8.960 7.915 1.045 RESID 99 (K): N 127.266 127.266 128.946 -1.680 RESID 99 (K): HA 3.841 3.841 4.673 -0.832 RESID 99 (K): C 175.982 175.982 174.732 1.250 RESID 99 (K): CA 57.388 57.388 55.229 2.159 RESID 99 (K): CB 35.213 35.213 34.467 0.746 RESID 99 (K): H 8.929 8.929 8.354 0.575 RESID 100 (V): N 120.680 120.680 127.187 -6.507 RESID 100 (V): HA 4.158 4.158 4.870 -0.712 RESID 100 (V): C 174.786 174.786 174.160 0.626 RESID 100 (V): CA 61.814 61.814 60.133 1.681 RESID 100 (V): H 7.363 7.363 8.288 -0.925 RESID 101 (N): N 127.192 127.192 126.749 0.443 RESID 101 (N): HA 5.074 5.074 5.072 0.002 RESID 101 (N): C 175.753 175.753 173.736 2.017 RESID 101 (N): CA 51.448 51.448 52.402 -0.954 RESID 101 (N): CB 42.130 42.130 41.552 0.578 RESID 101 (N): H 8.997 8.997 8.630 0.367 RESID 102 (N): N 118.027 118.027 119.486 -1.459 RESID 102 (N): HA 4.561 4.561 4.910 -0.349 RESID 102 (N): C 178.869 178.869 177.232 1.637 RESID 102 (N): CA 51.909 51.909 52.266 -0.357 RESID 102 (N): CB 40.117 40.117 40.547 -0.430 RESID 102 (N): H 8.255 8.255 8.438 -0.183 RESID 103 (V): N 118.129 118.129 118.141 -0.012 RESID 103 (V): HA 3.511 3.511 3.886 -0.375 RESID 103 (V): C 176.966 176.966 176.871 0.095 RESID 103 (V): CA 65.684 65.684 64.788 0.896 RESID 103 (V): CB 32.615 32.615 31.595 1.020 RESID 103 (V): H 8.851 8.851 8.382 0.469 RESID 104 (N): N 117.864 117.864 118.418 -0.554 RESID 104 (N): HA 4.495 4.495 4.680 -0.185 RESID 104 (N): C 176.162 176.162 176.174 -0.012 RESID 104 (N): CA 54.139 54.139 53.494 0.645 RESID 104 (N): CB 40.167 40.167 39.333 0.834 RESID 104 (N): H 7.146 7.146 8.408 -1.262 RESID 105 (G): N 108.029 108.029 107.592 0.437 RESID 105 (G): C 174.349 174.349 173.641 0.708 RESID 105 (G): CA 46.019 46.019 45.236 0.783 RESID 105 (G): H 7.867 7.867 7.923 -0.056 RESID 106 (N): N 119.971 119.971 121.103 -1.132 RESID 106 (N): HA 4.462 4.462 4.686 -0.224 RESID 106 (N): C 175.720 175.720 174.950 0.770 RESID 106 (N): CA 53.233 53.233 52.928 0.305 RESID 106 (N): CB 40.755 40.755 38.796 1.959 RESID 106 (N): H 7.658 7.658 8.278 -0.620 RESID 107 (Q): N 127.295 127.295 123.342 3.953 RESID 107 (Q): HA 4.348 4.348 4.431 -0.083 RESID 107 (Q): C 176.582 176.582 175.129 1.453 RESID 107 (Q): CA 59.013 59.013 56.803 2.210 RESID 107 (Q): H 8.649 8.649 8.760 -0.111 RESID 108 (V): N 126.515 126.515 122.146 4.369 RESID 108 (V): HA 3.583 3.583 4.341 -0.758 RESID 108 (V): C 175.869 175.869 176.154 -0.285 RESID 108 (V): CA 63.154 63.154 64.190 -1.036 RESID 108 (V): CB 35.043 35.043 32.833 2.210 RESID 108 (V): H 9.197 9.197 8.132 1.065 RESID 109 (G): N 101.297 101.297 103.256 -1.959 RESID 109 (G): C 173.935 173.935 171.434 2.501 RESID 109 (G): CA 46.807 46.807 45.470 1.337 RESID 109 (G): H 6.612 6.612 7.520 -0.908 RESID 110 (H): N 124.572 124.572 116.412 8.160 RESID 110 (H): HA 5.064 5.064 5.091 -0.027 RESID 110 (H): C 175.634 175.634 173.632 2.002 RESID 110 (H): CA 58.135 58.135 54.417 3.718 RESID 110 (H): CB 34.416 34.416 32.808 1.608 RESID 110 (H): H 8.994 8.994 8.169 0.825 RESID 111 (L): N 120.339 120.339 120.670 -0.331 RESID 111 (L): HA 3.913 3.913 4.213 -0.300 RESID 111 (L): C 177.827 177.827 175.849 1.978 RESID 111 (L): CA 56.961 56.961 54.546 2.415 RESID 111 (L): CB 44.168 44.168 43.477 0.691 RESID 111 (L): H 8.254 8.254 8.116 0.138 RESID 112 (K): N 123.707 123.707 123.003 0.704 RESID 112 (K): HA 3.965 3.965 4.115 -0.150 RESID 112 (K): C 177.859 177.859 177.545 0.314 RESID 112 (K): CA 58.483 58.483 56.892 1.591 RESID 112 (K): CB 35.050 35.050 32.847 2.203 RESID 112 (K): H 7.769 7.769 8.262 -0.493 RESID 113 (K): N 128.398 128.398 125.811 2.587 RESID 113 (K): HA 3.652 3.652 3.919 -0.267 RESID 113 (K): C 179.448 179.448 178.186 1.262 RESID 113 (K): CA 62.054 62.054 59.227 2.827 RESID 113 (K): CB 32.900 32.900 32.261 0.639 RESID 113 (K): H 9.618 9.618 8.835 0.783 RESID 114 (E): N 122.800 122.800 118.407 4.393 RESID 114 (E): HA 3.895 3.895 3.777 0.118 RESID 114 (E): C 179.646 179.646 177.864 1.782 RESID 114 (E): CA 61.868 61.868 58.537 3.331 RESID 114 (E): CB 29.505 29.505 29.044 0.461 RESID 114 (E): H 9.504 9.504 8.270 1.234 RESID 115 (L): N 120.459 120.459 119.047 1.412 RESID 115 (L): HA 3.840 3.840 3.893 -0.053 RESID 115 (L): C 180.220 180.220 179.205 1.015 RESID 115 (L): CA 57.391 57.391 56.614 0.777 RESID 115 (L): CB 42.800 42.800 40.827 1.973 RESID 115 (L): H 6.999 6.999 7.286 -0.287 RESID 116 (A): N 124.933 124.933 121.100 3.833 RESID 116 (A): HA 3.564 3.564 4.089 -0.525 RESID 116 (A): C 179.793 179.793 179.484 0.309 RESID 116 (A): CA 56.887 56.887 54.684 2.203 RESID 116 (A): CB 18.256 18.256 18.043 0.213 RESID 116 (A): H 8.268 8.268 8.325 -0.057 RESID 117 (G): N 102.618 102.618 106.139 -3.521 RESID 117 (G): C 179.378 179.378 174.599 4.779 RESID 117 (G): CA 47.648 47.648 46.512 1.136 RESID 117 (G): H 7.850 7.850 7.558 0.292 RESID 118 (A): N 121.834 121.834 122.299 -0.465 RESID 118 (A): HA 3.347 3.347 4.761 -1.414 RESID 118 (A): C 175.710 175.710 179.638 -3.928 RESID 118 (A): CA 53.830 53.830 53.034 0.796 RESID 118 (A): CB 21.351 21.351 19.822 1.530 RESID 118 (A): H 6.711 6.711 7.571 -0.860 RESID 119 (L): N 115.513 115.513 119.696 -4.183 RESID 119 (L): HA 3.689 3.689 4.146 -0.457 RESID 119 (L): C 179.403 179.403 178.980 0.423 RESID 119 (L): CA 57.867 57.867 56.539 1.328 RESID 119 (L): CB 43.403 43.403 40.248 3.155 RESID 119 (L): H 7.751 7.751 7.614 0.137 RESID 120 (A): N 126.169 126.169 122.527 3.642 RESID 120 (A): HA 3.396 3.396 4.040 -0.644 RESID 120 (A): C 180.028 180.028 179.782 0.246 RESID 120 (A): CA 58.470 58.470 55.124 3.346 RESID 120 (A): CB 17.311 17.311 18.459 -1.148 RESID 120 (A): H 8.677 8.677 8.411 0.266 RESID 121 (Y): N 117.202 117.202 115.976 1.226 RESID 121 (Y): HA 3.804 3.804 4.360 -0.556 RESID 121 (Y): C 179.190 179.190 178.143 1.047 RESID 121 (Y): CA 62.446 62.446 60.691 1.755 RESID 121 (Y): CB 41.175 41.175 37.676 3.499 RESID 121 (Y): H 7.814 7.814 8.051 -0.237 RESID 122 (I): N 118.376 118.376 121.207 -2.831 RESID 122 (I): HA 3.221 3.221 3.756 -0.535 RESID 122 (I): C 179.567 179.567 177.584 1.983 RESID 122 (I): CA 65.709 65.709 64.248 1.461 RESID 122 (I): CB 39.364 39.364 37.986 1.378 RESID 122 (I): H 6.700 6.700 7.559 -0.859 RESID 123 (M): N 118.715 118.715 117.778 0.937 RESID 123 (M): HA 3.930 3.930 4.138 -0.208 RESID 123 (M): CA 60.578 60.578 58.822 1.756 RESID 123 (M): H 7.875 7.875 7.888 -0.013 RESID 124 (D): N 122.640 122.640 119.696 2.944 RESID 124 (D): HA 4.024 4.024 4.470 -0.446 RESID 124 (D): C 178.465 178.465 177.868 0.597 RESID 124 (D): CA 58.125 58.125 56.186 1.939 RESID 124 (D): CB 40.239 40.239 41.315 -1.076 RESID 124 (D): H 8.982 8.982 8.191 0.791 RESID 125 (N): N 114.175 114.175 116.672 -2.497 RESID 125 (N): HA 4.355 4.355 4.665 -0.310 RESID 125 (N): C 178.251 178.251 174.972 3.279 RESID 125 (N): CA 54.217 54.217 53.679 0.538 RESID 125 (N): CB 39.514 39.514 39.105 0.409 RESID 125 (N): H 6.852 6.852 7.866 -1.014 RESID 126 (K): N 117.400 117.400 115.567 1.833 RESID 126 (K): HA 3.637 3.637 3.924 -0.287 RESID 126 (K): C 173.105 173.105 176.378 -3.273 RESID 126 (K): CA 58.019 58.019 56.887 1.132 RESID 126 (K): CB 29.937 29.937 29.340 0.597 RESID 126 (K): H 7.470 7.470 7.827 -0.357 RESID 127 (L): N 116.607 116.607 117.628 -1.021 RESID 127 (L): HA 3.888 3.888 4.041 -0.153 RESID 127 (L): C 177.241 177.241 176.778 0.463 RESID 127 (L): CA 57.037 57.037 57.363 -0.326 RESID 127 (L): CB 44.944 44.944 42.449 2.495 RESID 127 (L): H 8.129 8.129 7.869 0.260 RESID 128 (A): N 116.230 116.230 115.084 1.146 RESID 128 (A): HA 4.556 4.556 4.391 0.165 RESID 128 (A): C 177.739 177.739 175.030 2.709 RESID 128 (A): CA 51.924 51.924 50.985 0.939 RESID 128 (A): CB 23.349 23.349 21.889 1.460 RESID 128 (A): H 6.989 6.989 7.367 -0.379 RESID 129 (Q): N 122.261 122.261 117.354 4.907 RESID 129 (Q): HA 4.193 4.193 4.454 -0.261 RESID 129 (Q): C 176.405 176.405 174.482 1.923 RESID 129 (Q): CA 56.131 56.131 54.196 1.935 RESID 129 (Q): CB 31.112 31.112 30.932 0.180 RESID 129 (Q): H 9.297 9.297 7.852 1.445 RESID 130 (I): N 124.990 124.990 124.045 0.945 RESID 130 (I): HA 4.389 4.389 4.194 0.195 RESID 130 (I): C 175.622 175.622 175.052 0.570 RESID 130 (I): CA 61.128 61.128 59.916 1.212 RESID 130 (I): CB 40.502 40.502 37.639 2.863 RESID 130 (I): H 8.241 8.241 8.345 -0.104 RESID 131 (E): N 127.920 127.920 127.902 0.018 RESID 131 (E): HA 4.459 4.459 4.482 -0.023 RESID 131 (E): C 176.434 176.434 176.052 0.382 RESID 131 (E): CA 55.043 55.043 56.064 -1.021 RESID 131 (E): H 8.550 8.550 8.718 -0.168 RESID 132 (G): N 110.782 110.782 110.008 0.774 RESID 132 (G): C 176.678 176.678 172.677 4.001 RESID 132 (G): CA 45.486 45.486 44.525 0.961 RESID 132 (G): H 8.803 8.803 8.093 0.710 RESID 133 (V): N 122.743 122.743 125.877 -3.134 RESID 133 (V): HA 4.458 4.458 4.558 -0.100 RESID 133 (V): C 171.962 171.962 174.596 -2.634 RESID 133 (V): CA 60.701 60.701 61.654 -0.953 RESID 133 (V): CB 37.576 37.576 36.043 1.533 RESID 133 (V): H 8.218 8.218 8.635 -0.417 RESID 134 (V): N 129.436 129.436 126.494 2.942 RESID 134 (V): HA 4.246 4.246 4.707 -0.461 RESID 134 (V): C 175.045 175.045 174.645 0.400 RESID 134 (V): CA 60.410 60.410 59.400 1.010 RESID 134 (V): H 7.724 7.724 8.443 -0.719 RESID 135 (P): HA 4.009 4.009 4.640 -0.631 RESID 135 (P): CA 64.896 64.896 64.305 0.592 RESID 135 (P): CB 32.700 32.700 32.080 0.620 RESID 136 (F): N 114.326 114.326 119.581 -5.255 RESID 136 (F): HA 4.151 4.151 4.312 -0.161 RESID 136 (F): C 176.141 176.141 176.390 -0.249 RESID 136 (F): CA 56.884 56.884 59.950 -3.066 RESID 136 (F): CB 39.774 39.774 39.405 0.369 RESID 136 (F): H 6.836 6.836 8.381 -1.545 RESID 137 (G): N 104.766 104.766 104.623 0.143 RESID 137 (G): C 174.293 174.293 173.416 0.877 RESID 137 (G): CA 46.785 46.785 45.124 1.661 RESID 137 (G): H 8.246 8.246 8.556 -0.310 RESID 138 (A): N 121.881 121.881 121.726 0.155 RESID 138 (A): HA 3.781 3.781 4.318 -0.537 RESID 138 (A): C 176.160 176.160 177.143 -0.983 RESID 138 (A): CA 54.910 54.910 52.756 2.154 RESID 138 (A): CB 19.327 19.327 17.377 1.950 RESID 138 (A): H 8.006 8.006 8.676 -0.670 RESID 139 (N): N 113.333 113.333 117.255 -3.922 RESID 139 (N): HA 4.453 4.453 4.656 -0.203 RESID 139 (N): C 178.321 178.321 174.623 3.698 RESID 139 (N): CA 53.258 53.258 53.155 0.103 RESID 139 (N): CB 39.189 39.189 38.932 0.257 RESID 139 (N): H 7.816 7.816 8.834 -1.018 RESID 140 (N): N 122.304 122.304 118.031 4.273 RESID 140 (N): HA 4.091 4.091 4.933 -0.842 RESID 140 (N): C 176.004 176.004 174.287 1.717 RESID 140 (N): CA 54.250 54.250 53.294 0.956 RESID 140 (N): CB 40.114 40.114 40.728 -0.614 RESID 140 (N): H 7.583 7.583 7.703 -0.120 RESID 141 (A): N 121.529 121.529 125.009 -3.480 RESID 141 (A): HA 3.629 3.629 4.263 -0.634 RESID 141 (A): C 175.797 175.797 177.072 -1.275 RESID 141 (A): CA 54.391 54.391 53.084 1.307 RESID 141 (A): CB 20.390 20.390 19.308 1.081 RESID 141 (A): H 7.986 7.986 8.561 -0.575 RESID 142 (F): N 113.439 113.439 116.550 -3.111 RESID 142 (F): C 178.900 178.900 175.328 3.572 RESID 142 (F): CB 42.402 42.402 39.456 2.946 RESID 142 (F): H 8.092 8.092 7.720 0.372 RESID 143 (T): N 114.555 114.555 116.344 -1.789 RESID 143 (T): HA 5.039 5.039 4.780 0.259 RESID 143 (T): C 177.259 177.259 173.799 3.460 RESID 143 (T): CA 61.022 61.022 62.833 -1.811 RESID 143 (T): H 7.856 7.856 8.253 -0.397 RESID 144 (M): N 123.225 123.225 121.863 1.362 RESID 144 (M): HA 4.861 4.861 4.821 0.040 RESID 144 (M): C 173.150 173.150 172.848 0.302 RESID 144 (M): CA 53.809 53.809 51.751 2.058 RESID 144 (M): CB 37.419 37.419 32.751 4.668 RESID 144 (M): H 8.720 8.720 8.205 0.515 RESID 145 (P): HA 4.257 4.257 4.665 -0.408 RESID 145 (P): CA 63.520 63.520 62.806 0.715 RESID 145 (P): CB 33.585 33.585 31.876 1.709 RESID 146 (L): N 117.009 117.009 124.552 -7.543 RESID 146 (L): HA 4.333 4.333 4.644 -0.311 RESID 146 (L): C 174.470 174.470 174.739 -0.269 RESID 146 (L): CA 54.218 54.218 53.393 0.825 RESID 146 (L): CB 47.198 47.198 45.721 1.477 RESID 146 (L): H 7.300 7.300 8.328 -1.028 RESID 147 (H): N 128.727 128.727 124.864 3.863 RESID 147 (H): HA 4.703 4.703 5.155 -0.452 RESID 147 (H): C 175.525 175.525 174.496 1.029 RESID 147 (H): CA 56.550 56.550 54.766 1.784 RESID 147 (H): CB 33.193 33.193 30.771 2.422 RESID 147 (H): H 9.005 9.005 8.424 0.581 RESID 148 (M): N 127.504 127.504 123.901 3.603 RESID 148 (M): HA 5.093 5.093 5.275 -0.182 RESID 148 (M): C 176.063 176.063 176.688 -0.625 RESID 148 (M): CA 55.102 55.102 53.967 1.135 RESID 148 (M): CB 37.754 37.754 34.729 3.025 RESID 148 (M): H 8.577 8.577 8.516 0.061 RESID 149 (T): N 117.214 117.214 117.328 -0.114 RESID 149 (T): HA 4.442 4.442 4.788 -0.346 RESID 149 (T): C 175.611 175.611 173.134 2.477 RESID 149 (T): CA 62.210 62.210 62.723 -0.513 RESID 149 (T): CB 71.462 71.462 70.621 0.841 RESID 149 (T): H 8.562 8.562 8.743 -0.181 RESID 150 (F): N 123.446 123.446 128.539 -5.093 RESID 150 (F): HA 4.763 4.763 5.500 -0.737 RESID 150 (F): C 173.281 173.281 174.612 -1.331 RESID 150 (F): CA 57.166 57.166 56.345 0.821 RESID 150 (F): CB 43.215 43.215 42.466 0.749 RESID 150 (F): H 8.063 8.063 9.354 -1.291 RESID 151 (W): N 124.626 124.626 124.294 0.332 RESID 151 (W): HA 4.737 4.737 5.813 -1.076 RESID 151 (W): C 174.581 174.581 174.169 0.412 RESID 151 (W): CA 55.662 55.662 55.152 0.510 RESID 151 (W): CB 33.560 33.560 32.266 1.294 RESID 151 (W): H 8.705 8.705 9.053 -0.348 RESID 152 (G): N 107.917 107.917 109.651 -1.734 RESID 152 (G): C 176.205 176.205 172.975 3.230 RESID 152 (G): CA 47.404 47.404 45.351 2.053 RESID 152 (G): H 8.056 8.056 8.935 -0.879 RESID 153 (K): N 121.060 121.060 120.020 1.040 RESID 153 (K): HA 4.399 4.399 4.486 -0.087 RESID 153 (K): C 172.347 172.347 178.142 -5.795 RESID 153 (K): CA 55.953 55.953 56.043 -0.090 RESID 153 (K): CB 34.447 34.447 33.151 1.296 RESID 153 (K): H 8.806 8.806 8.248 0.558 RESID 154 (E): N 126.172 126.172 120.897 5.275 RESID 154 (E): HA 3.722 3.722 3.915 -0.193 RESID 154 (E): C 179.543 179.543 178.965 0.578 RESID 154 (E): CA 61.053 61.053 60.375 0.678 RESID 154 (E): CB 30.568 30.568 28.977 1.591 RESID 154 (E): H 9.110 9.110 9.186 -0.076 RESID 155 (E): N 116.044 116.044 117.401 -1.357 RESID 155 (E): HA 3.939 3.939 4.035 -0.096 RESID 155 (E): C 179.288 179.288 178.781 0.507 RESID 155 (E): CA 59.609 59.609 59.083 0.526 RESID 155 (E): CB 29.862 29.862 28.831 1.031 RESID 155 (E): H 9.054 9.054 8.910 0.144 RESID 156 (N): N 117.975 117.975 118.557 -0.582 RESID 156 (N): HA 4.861 4.861 4.572 0.289 RESID 156 (N): C 177.764 177.764 177.495 0.269 RESID 156 (N): CA 53.787 53.787 55.934 -2.147 RESID 156 (N): CB 41.140 41.140 38.180 2.960 RESID 156 (N): H 8.049 8.049 7.472 0.577 RESID 157 (R): N 123.887 123.887 120.975 2.912 RESID 157 (R): HA 1.923 1.923 3.854 -1.931 RESID 157 (R): C 175.069 175.069 178.155 -3.086 RESID 157 (R): CA 61.298 61.298 60.032 1.266 RESID 157 (R): CB 32.175 32.175 30.157 2.018 RESID 157 (R): H 7.438 7.438 8.401 -0.963 RESID 158 (K): N 120.763 120.763 119.770 0.993 RESID 158 (K): HA 3.557 3.557 4.054 -0.497 RESID 158 (K): C 179.222 179.222 178.587 0.635 RESID 158 (K): CA 60.250 60.250 59.480 0.770 RESID 158 (K): CB 32.547 32.547 32.297 0.249 RESID 158 (K): H 8.281 8.281 7.717 0.564 RESID 159 (A): N 122.126 122.126 121.573 0.553 RESID 159 (A): HA 3.815 3.815 4.092 -0.277 RESID 159 (A): C 178.401 178.401 179.802 -1.401 RESID 159 (A): CA 55.847 55.847 54.866 0.981 RESID 159 (A): CB 19.474 19.474 18.171 1.303 RESID 159 (A): H 7.869 7.869 7.447 0.422 RESID 160 (V): N 118.843 118.843 118.576 0.267 RESID 160 (V): HA 3.027 3.027 3.267 -0.240 RESID 160 (V): C 182.541 182.541 177.864 4.677 RESID 160 (V): CA 68.174 68.174 66.474 1.700 RESID 160 (V): CB 32.228 32.228 30.920 1.308 RESID 160 (V): H 7.400 7.400 7.781 -0.381 RESID 161 (S): N 115.825 115.825 114.587 1.238 RESID 161 (S): HA 3.494 3.494 4.221 -0.727 RESID 161 (S): C 177.700 177.700 176.418 1.282 RESID 161 (S): CA 63.517 63.517 62.348 1.169 RESID 161 (S): CB 63.530 63.530 63.219 0.311 RESID 161 (S): H 7.781 7.781 8.282 -0.501 RESID 162 (D): N 122.654 122.654 120.502 2.152 RESID 162 (D): HA 4.024 4.024 4.319 -0.295 RESID 162 (D): C 181.188 181.188 178.348 2.840 RESID 162 (D): CA 58.147 58.147 57.050 1.097 RESID 162 (D): CB 40.761 40.761 40.924 -0.163 RESID 162 (D): H 9.024 9.024 7.834 1.190 RESID 163 (Q): N 121.737 121.737 119.440 2.297 RESID 163 (Q): HA 3.917 3.917 3.981 -0.064 RESID 163 (Q): C 179.677 179.677 178.313 1.364 RESID 163 (Q): CA 58.897 58.897 58.319 0.578 RESID 163 (Q): CB 27.137 27.137 28.269 -1.132 RESID 163 (Q): H 7.306 7.306 7.720 -0.414 RESID 164 (L): N 118.164 118.164 119.690 -1.526 RESID 164 (L): HA 3.745 3.745 4.075 -0.330 RESID 164 (L): C 178.357 178.357 179.817 -1.460 RESID 164 (L): CA 59.308 59.308 57.534 1.774 RESID 164 (L): CB 41.517 41.517 41.757 -0.240 RESID 164 (L): H 7.537 7.537 7.847 -0.310 RESID 165 (K): N 122.529 122.529 118.095 4.434 RESID 165 (K): HA 3.908 3.908 4.019 -0.111 RESID 165 (K): C 180.698 180.698 178.205 2.493 RESID 165 (K): CA 60.571 60.571 58.718 1.853 RESID 165 (K): CB 33.353 33.353 31.962 1.391 RESID 165 (K): H 8.155 8.155 7.657 0.498 RESID 166 (K): N 121.075 121.075 118.192 2.883 RESID 166 (K): HA 3.667 3.667 3.913 -0.246 RESID 166 (K): C 181.334 181.334 178.486 2.848 RESID 166 (K): CA 59.706 59.706 58.719 0.987 RESID 166 (K): H 7.549 7.549 7.656 -0.107 RESID 167 (H): N 116.575 116.575 113.766 2.809 RESID 167 (H): HA 4.151 4.151 4.541 -0.390 RESID 167 (H): C 177.661 177.661 175.319 2.342 RESID 167 (H): CA 56.833 56.833 55.472 1.361 RESID 167 (H): CB 33.847 33.847 30.429 3.418 RESID 167 (H): H 7.033 7.033 7.506 -0.473 RESID 168 (G): N 107.239 107.239 108.106 -0.867 RESID 168 (G): C 174.754 174.754 174.292 0.462 RESID 168 (G): CA 46.379 46.379 45.633 0.746 RESID 168 (G): H 7.472 7.472 7.684 -0.212 RESID 169 (F): N 120.389 120.389 120.639 -0.250 RESID 169 (F): C 174.695 174.695 173.671 1.024 RESID 169 (F): CB 42.999 42.999 42.241 0.758 RESID 169 (F): H 7.674 7.674 7.391 0.283 RESID 170 (K): N 121.445 121.445 118.533 2.912 RESID 170 (K): HA 4.070 4.070 4.667 -0.597 RESID 170 (K): C 174.927 174.927 173.806 1.121 RESID 170 (K): CA 56.553 56.553 55.920 0.633 RESID 170 (K): CB 35.661 35.661 34.757 0.904 RESID 170 (K): H 8.062 8.062 8.321 -0.259 N HA C CA CB H RESID 52 (D): 4.420 -0.342 -0.444 -0.445 0.746 -0.246 RESID 53 (E): 0.696 -0.386 -0.612 -0.225 0.433 0.285 RESID 54 (E): 2.035 -0.403 0.690 1.149 3.357 -0.159 RESID 55 (V): 4.567 -0.442 0.508 0.847 0.855 0.379 RESID 56 (D): 2.250 -0.383 1.253 1.315 -0.264 -0.172 RESID 57 (S): -4.195 -0.430 -0.052 0.519 1.949 -0.940 RESID 58 (V): -1.244 -0.082 -0.154 0.868 1.473 1.249 RESID 59 (L): 2.454 -1.380 2.148 -0.172 0.866 -0.440 RESID 60 (F): -1.063 0.184 1.139 -3.821 -1.697 0.207 RESID 61 (G): -0.248 ----- -0.584 0.518 ----- -0.843 RESID 62 (S): 0.133 0.279 -1.218 0.693 3.022 0.063 RESID 63 (L): -1.757 -0.625 -1.721 1.121 4.517 0.520 RESID 64 (R): 8.195 -0.047 1.176 0.634 1.370 0.018 RESID 65 (G): 4.248 ----- 0.291 1.743 ----- 0.831 RESID 66 (H): -0.099 -0.255 -0.509 2.920 4.108 -1.494 RESID 67 (V): -0.347 0.060 0.174 0.080 0.643 1.021 RESID 68 (V): -4.731 0.521 0.148 -2.443 4.131 0.481 RESID 69 (G): -0.922 ----- 0.148 0.988 ----- 1.556 RESID 70 (L): -7.121 0.233 2.420 0.829 0.460 -1.063 RESID 71 (R): -2.563 -0.212 0.568 -0.035 0.900 0.496 RESID 72 (Y): -2.088 -0.367 -1.401 -2.491 -0.957 -0.686 RESID 73 (Y): 0.860 -0.775 0.120 -1.700 ----- -1.104 RESID 74 (T): -2.481 0.119 1.048 -0.345 0.396 0.401 RESID 75 (G): -0.118 ----- 0.278 1.368 ----- -0.739 RESID 76 (V): 8.556 -1.355 2.473 2.581 0.261 0.482 RESID 77 (V): 5.260 -0.419 -0.191 1.801 2.142 0.559 RESID 78 (N): 2.105 -0.137 -2.510 -1.158 2.384 -0.784 RESID 79 (N): -2.651 -0.658 2.900 0.148 0.455 -0.823 RESID 80 (N): 4.550 -1.030 -0.154 4.021 -0.380 0.723 RESID 81 (E): -1.158 -0.275 0.669 0.817 2.395 -0.706 RESID 82 (M): -1.912 -0.253 1.288 2.305 -0.051 -0.591 RESID 83 (V): -5.494 -0.597 0.546 0.901 0.843 -0.585 RESID 84 (A): 0.235 -0.312 0.405 0.999 1.507 0.168 RESID 85 (L): -3.247 0.376 1.242 -0.781 1.984 -0.819 RESID 86 (Q): -0.728 -0.264 1.143 1.030 1.466 -0.110 RESID 87 (R): 6.519 ----- 0.817 ----- -0.815 0.591 RESID 88 (D): -0.644 0.245 ----- -1.357 3.008 -0.749 RESID 89 (P): ----- 0.211 1.348 0.378 0.646 ----- RESID 90 (N): 1.181 -0.181 1.485 -0.028 1.224 -0.450 RESID 91 (N): 3.144 -0.398 ----- 1.296 2.215 -1.342 RESID 92 (P): ----- -0.584 1.356 1.230 0.329 ----- RESID 93 (Y): -0.815 -0.699 1.006 1.622 0.606 0.398 RESID 94 (D): -2.544 -0.760 -0.071 0.804 1.809 -1.274 RESID 95 (K): 4.145 -0.236 1.519 0.666 0.169 -0.144 RESID 96 (N): 3.582 -0.524 -1.098 0.920 1.281 -0.102 RESID 97 (A): -5.163 -0.947 ----- 2.743 2.011 -0.407 RESID 98 (I): 0.218 -0.380 1.324 2.122 3.916 1.045 RESID 99 (K): -1.680 -0.832 1.250 2.159 0.746 0.575 RESID 100 (V): -6.507 -0.712 0.626 1.681 ----- -0.925 RESID 101 (N): 0.443 0.002 2.017 -0.954 0.578 0.367 RESID 102 (N): -1.459 -0.349 1.637 -0.357 -0.430 -0.183 RESID 103 (V): -0.012 -0.375 0.095 0.896 1.020 0.469 RESID 104 (N): -0.554 -0.185 -0.012 0.645 0.834 -1.262 RESID 105 (G): 0.437 ----- 0.708 0.783 ----- -0.056 RESID 106 (N): -1.132 -0.224 0.770 0.305 1.959 -0.620 RESID 107 (Q): 3.953 -0.083 1.453 2.210 ----- -0.111 RESID 108 (V): 4.369 -0.758 -0.285 -1.036 2.210 1.065 RESID 109 (G): -1.959 ----- 2.501 1.337 ----- -0.908 RESID 110 (H): 8.160 -0.027 2.002 3.718 1.608 0.825 RESID 111 (L): -0.331 -0.300 1.978 2.415 0.691 0.138 RESID 112 (K): 0.704 -0.150 0.314 1.591 2.203 -0.493 RESID 113 (K): 2.587 -0.267 1.262 2.827 0.639 0.783 RESID 114 (E): 4.393 0.118 1.782 3.331 0.461 1.234 RESID 115 (L): 1.412 -0.053 1.015 0.777 1.973 -0.287 RESID 116 (A): 3.833 -0.525 0.309 2.203 0.213 -0.057 RESID 117 (G): -3.521 ----- 4.779 1.136 ----- 0.292 RESID 118 (A): -0.465 -1.414 -3.928 0.796 1.530 -0.860 RESID 119 (L): -4.183 -0.457 0.423 1.328 3.155 0.137 RESID 120 (A): 3.642 -0.644 0.246 3.346 -1.148 0.266 RESID 121 (Y): 1.226 -0.556 1.047 1.755 3.499 -0.237 RESID 122 (I): -2.831 -0.535 1.983 1.461 1.378 -0.859 RESID 123 (M): 0.937 -0.208 ----- 1.756 ----- -0.013 RESID 124 (D): 2.944 -0.446 0.597 1.939 -1.076 0.791 RESID 125 (N): -2.497 -0.310 3.279 0.538 0.409 -1.014 RESID 126 (K): 1.833 -0.287 -3.273 1.132 0.597 -0.357 RESID 127 (L): -1.021 -0.153 0.463 -0.326 2.495 0.260 RESID 128 (A): 1.146 0.165 2.709 0.939 1.460 -0.379 RESID 129 (Q): 4.907 -0.261 1.923 1.935 0.180 1.445 RESID 130 (I): 0.945 0.195 0.570 1.212 2.863 -0.104 RESID 131 (E): 0.018 -0.023 0.382 -1.021 ----- -0.168 RESID 132 (G): 0.774 ----- 4.001 0.961 ----- 0.710 RESID 133 (V): -3.134 -0.100 -2.634 -0.953 1.533 -0.417 RESID 134 (V): 2.942 -0.461 0.400 1.010 ----- -0.719 RESID 135 (P): ----- -0.631 ----- 0.592 0.620 ----- RESID 136 (F): -5.255 -0.161 -0.249 -3.066 0.369 -1.545 RESID 137 (G): 0.143 ----- 0.877 1.661 ----- -0.310 RESID 138 (A): 0.155 -0.537 -0.983 2.154 1.950 -0.670 RESID 139 (N): -3.922 -0.203 3.698 0.103 0.257 -1.018 RESID 140 (N): 4.273 -0.842 1.717 0.956 -0.614 -0.120 RESID 141 (A): -3.480 -0.634 -1.275 1.307 1.081 -0.575 RESID 142 (F): -3.111 ----- 3.572 ----- 2.946 0.372 RESID 143 (T): -1.789 0.259 3.460 -1.811 ----- -0.397 RESID 144 (M): 1.362 0.040 0.302 2.058 4.668 0.515 RESID 145 (P): ----- -0.408 ----- 0.715 1.709 ----- RESID 146 (L): -7.543 -0.311 -0.269 0.825 1.477 -1.028 RESID 147 (H): 3.863 -0.452 1.029 1.784 2.422 0.581 RESID 148 (M): 3.603 -0.182 -0.625 1.135 3.025 0.061 RESID 149 (T): -0.114 -0.346 2.477 -0.513 0.841 -0.181 RESID 150 (F): -5.093 -0.737 -1.331 0.821 0.749 -1.291 RESID 151 (W): 0.332 -1.076 0.412 0.510 1.294 -0.348 RESID 152 (G): -1.734 ----- 3.230 2.053 ----- -0.879 RESID 153 (K): 1.040 -0.087 -5.795 -0.090 1.296 0.558 RESID 154 (E): 5.275 -0.193 0.578 0.678 1.591 -0.076 RESID 155 (E): -1.357 -0.096 0.507 0.526 1.031 0.144 RESID 156 (N): -0.582 0.289 0.269 -2.147 2.960 0.577 RESID 157 (R): 2.912 -1.931 -3.086 1.266 2.018 -0.963 RESID 158 (K): 0.993 -0.497 0.635 0.770 0.249 0.564 RESID 159 (A): 0.553 -0.277 -1.401 0.981 1.303 0.422 RESID 160 (V): 0.267 -0.240 4.677 1.700 1.308 -0.381 RESID 161 (S): 1.238 -0.727 1.282 1.169 0.311 -0.501 RESID 162 (D): 2.152 -0.295 2.840 1.097 -0.163 1.190 RESID 163 (Q): 2.297 -0.064 1.364 0.578 -1.132 -0.414 RESID 164 (L): -1.526 -0.330 -1.460 1.774 -0.240 -0.310 RESID 165 (K): 4.434 -0.111 2.493 1.853 1.391 0.498 RESID 166 (K): 2.883 -0.246 2.848 0.987 ----- -0.107 RESID 167 (H): 2.809 -0.390 2.342 1.361 3.418 -0.473 RESID 168 (G): -0.867 ----- 0.462 0.746 ----- -0.212 RESID 169 (F): -0.250 ----- 1.024 ----- 0.758 0.283 RESID 170 (K): 2.912 -0.597 1.121 0.633 0.904 -0.259 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 115 Average Difference: -0.376 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 128 Average Difference: 0.333 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.790 ppm Count: 114 Average Difference: -0.702 +/- 1.653 ppm DATA CS_STAT_INFO CA RMS: 1.540 ppm Count: 117 Average Difference: -0.817 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.803 ppm Count: 101 Average Difference: -1.269 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 115 Average Difference: 0.107 +/- 0.680 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.245 -0.113 RESID 51 (S): C 175.388 175.388 175.510 -0.122 RESID 51 (S): CA 59.546 59.546 60.933 -1.387 RESID 51 (S): CB 64.627 64.627 63.625 1.002 RESID 52 (D): N 122.751 122.751 121.285 1.466 RESID 52 (D): HA 4.228 4.228 4.519 -0.291 RESID 52 (D): C 177.122 177.122 177.293 -0.171 RESID 52 (D): CA 55.747 55.747 56.146 -0.399 RESID 52 (D): CB 41.668 41.668 40.554 1.114 RESID 52 (D): H 8.271 8.271 8.764 -0.493 RESID 53 (E): N 120.650 120.650 118.955 1.695 RESID 53 (E): HA 3.915 3.915 4.367 -0.452 RESID 53 (E): C 177.380 177.380 178.115 -0.735 RESID 53 (E): CA 57.670 57.670 58.307 -0.637 RESID 53 (E): CB 31.096 31.096 30.176 0.920 RESID 53 (E): H 7.911 7.911 7.603 0.308 RESID 54 (E): N 122.537 122.537 118.161 4.376 RESID 54 (E): HA 3.982 3.982 4.225 -0.243 RESID 54 (E): C 177.364 177.364 178.022 -0.658 RESID 54 (E): CA 57.235 57.235 58.280 -1.045 RESID 54 (E): CB 30.913 30.913 28.918 1.995 RESID 54 (E): H 7.938 7.938 7.676 0.262 RESID 55 (V): N 121.421 121.421 114.066 7.355 RESID 55 (V): HA 3.820 3.820 4.253 -0.433 RESID 55 (V): C 176.642 176.642 175.652 0.990 RESID 55 (V): CA 63.079 63.079 61.944 1.135 RESID 55 (V): CB 33.839 33.839 30.801 3.038 RESID 55 (V): H 7.773 7.773 7.382 0.391 RESID 56 (D): N 124.256 124.256 123.200 1.056 RESID 56 (D): HA 4.321 4.321 4.857 -0.536 RESID 56 (D): C 176.628 176.628 175.217 1.411 RESID 56 (D): CA 55.306 55.306 54.675 0.631 RESID 56 (D): CB 41.796 41.796 42.774 -0.978 RESID 56 (D): H 8.109 8.109 7.694 0.415 RESID 57 (S): N 116.602 116.602 115.220 1.382 RESID 57 (S): HA 4.171 4.171 4.889 -0.718 RESID 57 (S): C 174.493 174.493 174.662 -0.169 RESID 57 (S): CA 59.127 59.127 57.212 1.915 RESID 57 (S): CB 65.240 65.240 64.116 1.124 RESID 57 (S): H 7.650 7.650 8.381 -0.731 RESID 58 (V): N 121.062 121.062 120.479 0.583 RESID 58 (V): HA 4.343 4.343 4.803 -0.460 RESID 58 (V): C 175.102 175.102 175.164 -0.062 RESID 58 (V): CA 60.699 60.699 60.205 0.494 RESID 58 (V): CB 35.738 35.738 34.751 0.987 RESID 58 (V): H 9.140 9.140 8.636 0.504 RESID 59 (L): N 124.289 124.289 123.979 0.310 RESID 59 (L): HA 3.208 3.208 4.223 -1.015 RESID 59 (L): C 178.716 178.716 176.376 2.340 RESID 59 (L): CA 55.431 55.431 54.462 0.969 RESID 59 (L): CB 42.527 42.527 41.704 0.823 RESID 59 (L): H 7.899 7.899 8.329 -0.430 RESID 60 (F): N 127.867 127.867 128.102 -0.235 RESID 60 (F): HA 4.621 4.621 4.411 0.210 RESID 60 (F): C 177.138 177.138 175.829 1.309 RESID 60 (F): CA 55.668 55.668 58.959 -3.291 RESID 60 (F): CB 38.542 38.542 40.145 -1.603 RESID 60 (F): H 8.895 8.895 8.549 0.346 RESID 61 (G): N 104.204 104.204 104.375 -0.171 RESID 61 (G): C 171.354 171.354 171.908 -0.554 RESID 61 (G): CA 45.147 45.147 44.799 0.348 RESID 61 (G): H 6.803 6.803 7.376 -0.573 RESID 62 (S): N 115.283 115.283 114.699 0.584 RESID 62 (S): HA 5.415 5.415 4.766 0.649 RESID 62 (S): C 172.742 172.742 173.303 -0.561 RESID 62 (S): CA 57.782 57.782 57.715 0.067 RESID 62 (S): CB 68.090 68.090 66.381 1.709 RESID 62 (S): H 8.545 8.545 8.256 0.289 RESID 63 (L): N 120.955 120.955 120.031 0.924 RESID 63 (L): HA 4.320 4.320 4.658 -0.338 RESID 63 (L): C 175.455 175.455 176.880 -1.425 RESID 63 (L): CA 55.175 55.175 54.280 0.895 RESID 63 (L): CB 48.522 48.522 44.288 4.234 RESID 63 (L): H 8.641 8.641 8.231 0.410 RESID 64 (R): N 125.221 125.221 116.718 8.503 RESID 64 (R): HA 4.725 4.725 4.901 -0.176 RESID 64 (R): C 176.629 176.629 175.501 1.128 RESID 64 (R): CA 55.584 55.584 55.693 -0.109 RESID 64 (R): CB 31.603 31.603 31.302 0.301 RESID 64 (R): H 8.289 8.289 8.107 0.182 RESID 65 (G): N 112.442 112.442 108.292 4.150 RESID 65 (G): C 172.784 172.784 172.247 0.537 RESID 65 (G): CA 45.566 45.566 44.119 1.447 RESID 65 (G): H 8.540 8.540 8.169 0.371 RESID 66 (H): N 117.440 117.440 117.018 0.422 RESID 66 (H): HA 4.984 4.984 5.283 -0.299 RESID 66 (H): C 174.571 174.571 175.347 -0.776 RESID 66 (H): CA 57.791 57.791 55.086 2.705 RESID 66 (H): CB 35.851 35.851 32.322 3.529 RESID 66 (H): H 6.699 6.699 8.261 -1.562 RESID 67 (V): N 124.082 124.082 124.185 -0.103 RESID 67 (V): HA 4.080 4.080 4.081 -0.001 RESID 67 (V): C 175.991 175.991 176.145 -0.154 RESID 67 (V): CA 62.350 62.350 62.008 0.342 RESID 67 (V): CB 32.894 32.894 32.290 0.604 RESID 67 (V): H 9.347 9.347 8.122 1.225 RESID 68 (V): N 119.330 119.330 122.344 -3.014 RESID 68 (V): HA 4.983 4.983 4.252 0.731 RESID 68 (V): C 176.940 176.940 176.967 -0.027 RESID 68 (V): CA 60.095 60.095 62.942 -2.847 RESID 68 (V): CB 35.866 35.866 31.307 4.559 RESID 68 (V): H 9.187 9.187 8.560 0.627 RESID 69 (G): N 108.799 108.799 109.555 -0.756 RESID 69 (G): C 176.080 176.080 175.773 0.307 RESID 69 (G): CA 47.754 47.754 46.897 0.857 RESID 69 (G): H 9.160 9.160 7.763 1.397 RESID 70 (L): N 115.170 115.170 121.021 -5.851 RESID 70 (L): HA 4.096 4.096 4.049 0.047 RESID 70 (L): C 180.919 180.919 178.857 2.062 RESID 70 (L): CA 58.104 58.104 56.714 1.390 RESID 70 (L): CB 41.908 41.908 41.337 0.571 RESID 70 (L): H 6.761 6.761 7.743 -0.982 RESID 71 (R): N 114.239 114.239 115.588 -1.349 RESID 71 (R): HA 3.749 3.749 4.058 -0.309 RESID 71 (R): C 177.953 177.953 177.548 0.405 RESID 71 (R): CA 58.113 58.113 57.697 0.416 RESID 71 (R): CB 30.068 30.068 29.600 0.468 RESID 71 (R): H 8.167 8.167 7.510 0.657 RESID 72 (Y): N 119.348 119.348 121.444 -2.096 RESID 72 (Y): HA 3.815 3.815 4.227 -0.412 RESID 72 (Y): C 174.749 174.749 175.854 -1.105 RESID 72 (Y): CA 58.814 58.814 61.101 -2.287 RESID 72 (Y): CB 37.817 37.817 38.814 -0.997 RESID 72 (Y): H 7.333 7.333 8.014 -0.681 RESID 73 (Y): N 117.827 117.827 116.520 1.307 RESID 73 (Y): HA 3.769 3.769 4.340 -0.571 RESID 73 (Y): C 176.716 176.716 176.289 0.427 RESID 73 (Y): CA 57.384 57.384 59.413 -2.029 RESID 73 (Y): H 6.986 6.986 8.534 -1.548 RESID 74 (T): N 108.253 108.253 109.194 -0.941 RESID 74 (T): HA 4.339 4.339 4.301 0.038 RESID 74 (T): C 177.109 177.109 175.423 1.686 RESID 74 (T): CA 61.869 61.869 61.971 -0.102 RESID 74 (T): CB 70.817 70.817 70.815 0.002 RESID 74 (T): H 8.350 8.350 8.203 0.147 RESID 75 (G): N 111.655 111.655 111.131 0.524 RESID 75 (G): C 173.903 173.903 174.550 -0.647 RESID 75 (G): CA 47.066 47.066 45.314 1.752 RESID 75 (G): H 7.589 7.589 8.541 -0.952 RESID 76 (V): N 122.677 122.677 117.141 5.536 RESID 76 (V): HA 4.159 4.159 4.217 -0.058 RESID 76 (V): C 176.771 176.771 174.795 1.976 RESID 76 (V): CA 61.795 61.795 61.815 -0.020 RESID 76 (V): CB 35.413 35.413 32.579 2.834 RESID 76 (V): H 7.683 7.683 7.221 0.462 RESID 77 (V): N 123.680 123.680 118.742 4.938 RESID 77 (V): HA 4.057 4.057 4.737 -0.680 RESID 77 (V): C 173.920 173.920 174.650 -0.730 RESID 77 (V): CA 61.073 61.073 59.115 1.958 RESID 77 (V): CB 36.582 36.582 35.035 1.547 RESID 77 (V): H 8.470 8.470 7.723 0.747 RESID 78 (N): N 121.071 121.071 118.977 2.094 RESID 78 (N): HA 4.510 4.510 4.731 -0.221 RESID 78 (N): C 174.637 174.637 176.556 -1.919 RESID 78 (N): CA 52.136 52.136 52.676 -0.540 RESID 78 (N): CB 42.117 42.117 40.420 1.697 RESID 78 (N): H 7.519 7.519 8.646 -1.127 RESID 79 (N): N 117.674 117.674 119.292 -1.618 RESID 79 (N): HA 3.785 3.785 4.330 -0.545 RESID 79 (N): C 177.430 177.430 174.940 2.490 RESID 79 (N): CA 55.865 55.865 56.384 -0.519 RESID 79 (N): CB 39.073 39.073 38.754 0.319 RESID 79 (N): H 8.069 8.069 8.803 -0.734 RESID 80 (N): N 117.097 117.097 111.993 5.104 RESID 80 (N): HA 3.835 3.835 4.927 -1.092 RESID 80 (N): C 174.497 174.497 174.707 -0.210 RESID 80 (N): CA 55.890 55.890 52.082 3.808 RESID 80 (N): CB 38.364 38.364 38.544 -0.180 RESID 80 (N): H 8.810 8.810 8.018 0.792 RESID 81 (E): N 120.093 120.093 121.628 -1.535 RESID 81 (E): HA 4.056 4.056 4.216 -0.160 RESID 81 (E): C 176.013 176.013 175.938 0.075 RESID 81 (E): CA 56.903 56.903 56.765 0.138 RESID 81 (E): CB 33.459 33.459 30.796 2.663 RESID 81 (E): H 7.224 7.224 7.622 -0.398 RESID 82 (M): N 121.855 121.855 124.734 -2.879 RESID 82 (M): HA 4.633 4.633 4.469 0.164 RESID 82 (M): C 176.181 176.181 175.605 0.576 RESID 82 (M): CA 56.515 56.515 55.406 1.109 RESID 82 (M): CB 34.397 34.397 32.563 1.834 RESID 82 (M): H 7.834 7.834 8.624 -0.790 RESID 83 (V): N 112.666 112.666 116.199 -3.533 RESID 83 (V): HA 4.241 4.241 4.986 -0.745 RESID 83 (V): C 174.847 174.847 174.186 0.661 RESID 83 (V): CA 59.792 59.792 58.967 0.825 RESID 83 (V): CB 34.747 34.747 35.718 -0.971 RESID 83 (V): H 7.395 7.395 8.257 -0.862 RESID 84 (A): N 124.024 124.024 121.013 3.011 RESID 84 (A): HA 4.393 4.393 4.799 -0.406 RESID 84 (A): C 176.681 176.681 175.446 1.235 RESID 84 (A): CA 51.363 51.363 50.935 0.428 RESID 84 (A): CB 22.694 22.694 22.239 0.455 RESID 84 (A): H 8.571 8.571 8.663 -0.092 RESID 85 (L): N 122.948 122.948 124.186 -1.238 RESID 85 (L): HA 4.695 4.695 4.398 0.297 RESID 85 (L): C 177.702 177.702 176.479 1.223 RESID 85 (L): CA 54.511 54.511 55.195 -0.684 RESID 85 (L): CB 43.062 43.062 42.549 0.513 RESID 85 (L): H 8.109 8.109 8.031 0.078 RESID 86 (Q): N 124.316 124.316 122.831 1.485 RESID 86 (Q): HA 4.345 4.345 4.653 -0.308 RESID 86 (Q): C 176.050 176.050 175.167 0.883 RESID 86 (Q): CA 55.028 55.028 53.788 1.240 RESID 86 (Q): CB 33.859 33.859 32.507 1.352 RESID 86 (Q): H 8.483 8.483 8.297 0.186 RESID 87 (R): N 130.047 130.047 123.421 6.626 RESID 87 (R): C 177.068 177.068 176.216 0.852 RESID 87 (R): CB 30.030 30.030 30.906 -0.876 RESID 87 (R): H 9.130 9.130 8.511 0.619 RESID 88 (D): N 119.223 119.223 120.175 -0.952 RESID 88 (D): HA 4.908 4.908 4.640 0.268 RESID 88 (D): CA 51.677 51.677 53.168 -1.491 RESID 88 (D): CB 43.123 43.123 40.228 2.895 RESID 88 (D): H 7.849 7.849 8.402 -0.553 RESID 89 (P): HA 4.579 4.579 4.470 0.109 RESID 89 (P): C 177.589 177.589 176.167 1.422 RESID 89 (P): CA 64.305 64.305 63.707 0.598 RESID 89 (P): CB 33.195 33.195 32.647 0.548 RESID 90 (N): N 116.029 116.029 115.963 0.066 RESID 90 (N): HA 4.446 4.446 4.645 -0.199 RESID 90 (N): C 175.263 175.263 173.876 1.387 RESID 90 (N): CA 53.252 53.252 53.647 -0.395 RESID 90 (N): CB 39.789 39.789 38.505 1.284 RESID 90 (N): H 7.583 7.583 8.226 -0.643 RESID 91 (N): N 125.053 125.053 121.049 4.004 RESID 91 (N): HA 4.296 4.296 4.818 -0.522 RESID 91 (N): CA 53.608 53.608 51.901 1.707 RESID 91 (N): CB 40.183 40.183 38.472 1.711 RESID 91 (N): H 7.068 7.068 8.381 -1.313 RESID 92 (P): HA 3.773 3.773 4.387 -0.614 RESID 92 (P): C 177.564 177.564 177.098 0.466 RESID 92 (P): CA 64.860 64.860 64.590 0.270 RESID 92 (P): CB 32.377 32.377 32.338 0.039 RESID 93 (Y): N 117.807 117.807 119.770 -1.963 RESID 93 (Y): HA 3.776 3.776 4.513 -0.737 RESID 93 (Y): C 176.938 176.938 175.918 1.020 RESID 93 (Y): CA 59.903 59.903 59.435 0.468 RESID 93 (Y): CB 39.108 39.108 38.692 0.416 RESID 93 (Y): H 7.920 7.920 7.954 -0.034 RESID 94 (D): N 118.032 118.032 121.210 -3.178 RESID 94 (D): HA 4.189 4.189 4.775 -0.586 RESID 94 (D): C 176.160 176.160 176.921 -0.761 RESID 94 (D): CA 54.581 54.581 53.928 0.653 RESID 94 (D): CB 43.096 43.096 39.263 3.833 RESID 94 (D): H 6.995 6.995 8.723 -1.728 RESID 95 (K): N 127.518 127.518 122.130 5.388 RESID 95 (K): HA 3.945 3.945 4.202 -0.257 RESID 95 (K): C 178.263 178.263 176.642 1.621 RESID 95 (K): CA 59.082 59.082 59.045 0.037 RESID 95 (K): CB 32.387 32.387 32.093 0.294 RESID 95 (K): H 8.470 8.470 7.819 0.651 RESID 96 (N): N 119.054 119.054 115.752 3.302 RESID 96 (N): HA 4.052 4.052 4.532 -0.480 RESID 96 (N): C 173.562 173.562 174.388 -0.826 RESID 96 (N): CA 54.105 54.105 52.886 1.219 RESID 96 (N): CB 39.195 39.195 37.559 1.636 RESID 96 (N): H 7.986 7.986 8.397 -0.411 RESID 97 (A): N 117.654 117.654 123.260 -5.606 RESID 97 (A): HA 3.356 3.356 4.318 -0.962 RESID 97 (A): CA 54.662 54.662 51.643 3.019 RESID 97 (A): CB 20.741 20.741 18.754 1.987 RESID 97 (A): H 6.777 6.777 7.133 -0.356 RESID 98 (I): N 125.202 125.202 125.493 -0.291 RESID 98 (I): HA 3.990 3.990 4.172 -0.182 RESID 98 (I): C 176.276 176.276 174.880 1.396 RESID 98 (I): CA 62.549 62.549 60.711 1.838 RESID 98 (I): CB 42.934 42.934 38.779 4.155 RESID 98 (I): H 8.960 8.960 7.948 1.012 RESID 99 (K): N 127.266 127.266 129.361 -2.095 RESID 99 (K): HA 3.841 3.841 4.626 -0.785 RESID 99 (K): C 175.982 175.982 175.054 0.928 RESID 99 (K): CA 57.388 57.388 54.762 2.626 RESID 99 (K): CB 35.213 35.213 32.811 2.402 RESID 99 (K): H 8.929 8.929 8.412 0.517 RESID 100 (V): N 120.680 120.680 128.099 -7.419 RESID 100 (V): HA 4.158 4.158 4.488 -0.330 RESID 100 (V): C 174.786 174.786 173.903 0.883 RESID 100 (V): CA 61.814 61.814 60.367 1.448 RESID 100 (V): H 7.363 7.363 8.420 -1.057 RESID 101 (N): N 127.192 127.192 128.062 -0.870 RESID 101 (N): HA 5.074 5.074 5.471 -0.397 RESID 101 (N): C 175.753 175.753 174.969 0.784 RESID 101 (N): CA 51.448 51.448 51.263 0.185 RESID 101 (N): CB 42.130 42.130 41.921 0.209 RESID 101 (N): H 8.997 8.997 8.632 0.365 RESID 102 (N): N 118.027 118.027 121.201 -3.174 RESID 102 (N): HA 4.561 4.561 4.993 -0.432 RESID 102 (N): C 178.869 178.869 177.477 1.392 RESID 102 (N): CA 51.909 51.909 52.145 -0.235 RESID 102 (N): CB 40.117 40.117 39.587 0.530 RESID 102 (N): H 8.255 8.255 8.604 -0.349 RESID 103 (V): N 118.129 118.129 113.283 4.846 RESID 103 (V): HA 3.511 3.511 3.951 -0.440 RESID 103 (V): C 176.966 176.966 176.652 0.314 RESID 103 (V): CA 65.684 65.684 64.565 1.119 RESID 103 (V): CB 32.615 32.615 31.370 1.245 RESID 103 (V): H 8.851 8.851 8.119 0.732 RESID 104 (N): N 117.864 117.864 119.503 -1.639 RESID 104 (N): HA 4.495 4.495 4.731 -0.236 RESID 104 (N): C 176.162 176.162 175.919 0.243 RESID 104 (N): CA 54.139 54.139 53.071 1.068 RESID 104 (N): CB 40.167 40.167 39.267 0.900 RESID 104 (N): H 7.146 7.146 8.134 -0.988 RESID 105 (G): N 108.029 108.029 107.392 0.637 RESID 105 (G): C 174.349 174.349 173.319 1.030 RESID 105 (G): CA 46.019 46.019 45.045 0.974 RESID 105 (G): H 7.867 7.867 8.001 -0.134 RESID 106 (N): N 119.971 119.971 118.261 1.710 RESID 106 (N): HA 4.462 4.462 4.981 -0.519 RESID 106 (N): C 175.720 175.720 173.868 1.852 RESID 106 (N): CA 53.233 53.233 51.669 1.564 RESID 106 (N): CB 40.755 40.755 41.327 -0.571 RESID 106 (N): H 7.658 7.658 8.631 -0.973 RESID 107 (Q): N 127.295 127.295 124.284 3.011 RESID 107 (Q): HA 4.348 4.348 4.582 -0.234 RESID 107 (Q): C 176.582 176.582 175.519 1.063 RESID 107 (Q): CA 59.013 59.013 56.467 2.546 RESID 107 (Q): H 8.649 8.649 8.710 -0.061 RESID 108 (V): N 126.515 126.515 122.920 3.595 RESID 108 (V): HA 3.583 3.583 3.920 -0.337 RESID 108 (V): C 175.869 175.869 176.281 -0.412 RESID 108 (V): CA 63.154 63.154 64.739 -1.585 RESID 108 (V): CB 35.043 35.043 32.412 2.631 RESID 108 (V): H 9.197 9.197 8.253 0.944 RESID 109 (G): N 101.297 101.297 103.429 -2.132 RESID 109 (G): C 173.935 173.935 171.350 2.585 RESID 109 (G): CA 46.807 46.807 45.385 1.422 RESID 109 (G): H 6.612 6.612 7.485 -0.873 RESID 110 (H): N 124.572 124.572 116.954 7.618 RESID 110 (H): HA 5.064 5.064 5.395 -0.331 RESID 110 (H): C 175.634 175.634 173.685 1.949 RESID 110 (H): CA 58.135 58.135 53.694 4.441 RESID 110 (H): CB 34.416 34.416 32.943 1.473 RESID 110 (H): H 8.994 8.994 8.138 0.856 RESID 111 (L): N 120.339 120.339 120.535 -0.196 RESID 111 (L): HA 3.913 3.913 4.123 -0.210 RESID 111 (L): C 177.827 177.827 176.254 1.573 RESID 111 (L): CA 56.961 56.961 55.093 1.868 RESID 111 (L): CB 44.168 44.168 43.153 1.015 RESID 111 (L): H 8.254 8.254 8.070 0.184 RESID 112 (K): N 123.707 123.707 123.392 0.315 RESID 112 (K): HA 3.965 3.965 4.161 -0.196 RESID 112 (K): C 177.859 177.859 177.857 0.002 RESID 112 (K): CA 58.483 58.483 57.070 1.413 RESID 112 (K): CB 35.050 35.050 32.492 2.558 RESID 112 (K): H 7.769 7.769 8.373 -0.604 RESID 113 (K): N 128.398 128.398 126.027 2.371 RESID 113 (K): HA 3.652 3.652 3.902 -0.250 RESID 113 (K): C 179.448 179.448 178.757 0.691 RESID 113 (K): CA 62.054 62.054 59.199 2.855 RESID 113 (K): CB 32.900 32.900 32.080 0.820 RESID 113 (K): H 9.618 9.618 8.882 0.736 RESID 114 (E): N 122.800 122.800 119.763 3.037 RESID 114 (E): HA 3.895 3.895 4.031 -0.136 RESID 114 (E): C 179.646 179.646 177.367 2.279 RESID 114 (E): CA 61.868 61.868 58.993 2.875 RESID 114 (E): CB 29.505 29.505 29.132 0.373 RESID 114 (E): H 9.504 9.504 8.470 1.034 RESID 115 (L): N 120.459 120.459 117.687 2.772 RESID 115 (L): HA 3.840 3.840 4.494 -0.654 RESID 115 (L): C 180.220 180.220 178.575 1.645 RESID 115 (L): CA 57.391 57.391 55.651 1.740 RESID 115 (L): CB 42.800 42.800 42.132 0.668 RESID 115 (L): H 6.999 6.999 7.640 -0.641 RESID 116 (A): N 124.933 124.933 122.216 2.717 RESID 116 (A): HA 3.564 3.564 3.977 -0.413 RESID 116 (A): C 179.793 179.793 179.175 0.618 RESID 116 (A): CA 56.887 56.887 54.461 2.426 RESID 116 (A): CB 18.256 18.256 18.389 -0.133 RESID 116 (A): H 8.268 8.268 8.556 -0.288 RESID 117 (G): N 102.618 102.618 105.780 -3.162 RESID 117 (G): C 179.378 179.378 174.615 4.763 RESID 117 (G): CA 47.648 47.648 46.330 1.318 RESID 117 (G): H 7.850 7.850 7.795 0.055 RESID 118 (A): N 121.834 121.834 123.312 -1.478 RESID 118 (A): HA 3.347 3.347 3.866 -0.519 RESID 118 (A): C 175.710 175.710 179.487 -3.777 RESID 118 (A): CA 53.830 53.830 53.578 0.252 RESID 118 (A): CB 21.351 21.351 18.590 2.760 RESID 118 (A): H 6.711 6.711 7.190 -0.479 RESID 119 (L): N 115.513 115.513 118.635 -3.122 RESID 119 (L): HA 3.689 3.689 4.169 -0.480 RESID 119 (L): C 179.403 179.403 178.804 0.599 RESID 119 (L): CA 57.867 57.867 56.041 1.826 RESID 119 (L): CB 43.403 43.403 40.112 3.291 RESID 119 (L): H 7.751 7.751 7.689 0.062 RESID 120 (A): N 126.169 126.169 122.124 4.045 RESID 120 (A): HA 3.396 3.396 3.962 -0.566 RESID 120 (A): C 180.028 180.028 179.608 0.420 RESID 120 (A): CA 58.470 58.470 54.776 3.694 RESID 120 (A): CB 17.311 17.311 18.003 -0.692 RESID 120 (A): H 8.677 8.677 7.985 0.692 RESID 121 (Y): N 117.202 117.202 116.696 0.506 RESID 121 (Y): HA 3.804 3.804 4.314 -0.510 RESID 121 (Y): C 179.190 179.190 178.170 1.020 RESID 121 (Y): CA 62.446 62.446 60.316 2.130 RESID 121 (Y): CB 41.175 41.175 37.694 3.481 RESID 121 (Y): H 7.814 7.814 7.437 0.377 RESID 122 (I): N 118.376 118.376 120.367 -1.991 RESID 122 (I): HA 3.221 3.221 3.849 -0.628 RESID 122 (I): C 179.567 179.567 177.848 1.719 RESID 122 (I): CA 65.709 65.709 64.160 1.549 RESID 122 (I): CB 39.364 39.364 37.852 1.512 RESID 122 (I): H 6.700 6.700 7.689 -0.989 RESID 123 (M): N 118.715 118.715 118.535 0.180 RESID 123 (M): HA 3.930 3.930 4.325 -0.395 RESID 123 (M): CA 60.578 60.578 56.653 3.925 RESID 123 (M): H 7.875 7.875 8.155 -0.280 RESID 124 (D): N 122.640 122.640 119.305 3.335 RESID 124 (D): HA 4.024 4.024 4.402 -0.378 RESID 124 (D): C 178.465 178.465 177.464 1.001 RESID 124 (D): CA 58.125 58.125 56.847 1.278 RESID 124 (D): CB 40.239 40.239 41.436 -1.197 RESID 124 (D): H 8.982 8.982 8.065 0.917 RESID 125 (N): N 114.175 114.175 116.527 -2.352 RESID 125 (N): HA 4.355 4.355 4.643 -0.288 RESID 125 (N): C 178.251 178.251 175.035 3.216 RESID 125 (N): CA 54.217 54.217 53.460 0.757 RESID 125 (N): CB 39.514 39.514 38.971 0.543 RESID 125 (N): H 6.852 6.852 7.822 -0.970 RESID 126 (K): N 117.400 117.400 115.155 2.245 RESID 126 (K): HA 3.637 3.637 4.033 -0.396 RESID 126 (K): C 173.105 173.105 176.353 -3.248 RESID 126 (K): CA 58.019 58.019 57.015 1.004 RESID 126 (K): CB 29.937 29.937 29.312 0.625 RESID 126 (K): H 7.470 7.470 7.553 -0.083 RESID 127 (L): N 116.607 116.607 117.107 -0.500 RESID 127 (L): HA 3.888 3.888 4.076 -0.188 RESID 127 (L): C 177.241 177.241 176.480 0.761 RESID 127 (L): CA 57.037 57.037 56.851 0.186 RESID 127 (L): CB 44.944 44.944 42.531 2.413 RESID 127 (L): H 8.129 8.129 7.967 0.162 RESID 128 (A): N 116.230 116.230 115.076 1.154 RESID 128 (A): HA 4.556 4.556 4.807 -0.251 RESID 128 (A): C 177.739 177.739 175.820 1.919 RESID 128 (A): CA 51.924 51.924 51.039 0.885 RESID 128 (A): CB 23.349 23.349 22.049 1.300 RESID 128 (A): H 6.989 6.989 7.301 -0.312 RESID 129 (Q): N 122.261 122.261 120.645 1.616 RESID 129 (Q): HA 4.193 4.193 4.630 -0.437 RESID 129 (Q): C 176.405 176.405 175.411 0.994 RESID 129 (Q): CA 56.131 56.131 54.289 1.842 RESID 129 (Q): CB 31.112 31.112 29.171 1.942 RESID 129 (Q): H 9.297 9.297 8.560 0.737 RESID 130 (I): N 124.990 124.990 128.255 -3.265 RESID 130 (I): HA 4.389 4.389 4.514 -0.125 RESID 130 (I): C 175.622 175.622 175.351 0.271 RESID 130 (I): CA 61.128 61.128 60.898 0.230 RESID 130 (I): CB 40.502 40.502 37.098 3.404 RESID 130 (I): H 8.241 8.241 8.829 -0.588 RESID 131 (E): N 127.920 127.920 129.171 -1.251 RESID 131 (E): HA 4.459 4.459 4.645 -0.186 RESID 131 (E): C 176.434 176.434 175.990 0.444 RESID 131 (E): CA 55.043 55.043 55.218 -0.175 RESID 131 (E): H 8.550 8.550 8.464 0.086 RESID 132 (G): N 110.782 110.782 112.809 -2.027 RESID 132 (G): C 176.678 176.678 173.030 3.648 RESID 132 (G): CA 45.486 45.486 44.008 1.478 RESID 132 (G): H 8.803 8.803 8.580 0.223 RESID 133 (V): N 122.743 122.743 121.517 1.226 RESID 133 (V): HA 4.458 4.458 4.299 0.159 RESID 133 (V): C 171.962 171.962 174.402 -2.440 RESID 133 (V): CA 60.701 60.701 61.453 -0.752 RESID 133 (V): CB 37.576 37.576 35.040 2.536 RESID 133 (V): H 8.218 8.218 8.450 -0.232 RESID 134 (V): N 129.436 129.436 127.815 1.621 RESID 134 (V): HA 4.246 4.246 4.482 -0.236 RESID 134 (V): C 175.045 175.045 175.152 -0.107 RESID 134 (V): CA 60.410 60.410 59.398 1.012 RESID 134 (V): H 7.724 7.724 8.506 -0.782 RESID 135 (P): HA 4.009 4.009 4.531 -0.522 RESID 135 (P): CA 64.896 64.896 64.169 0.727 RESID 135 (P): CB 32.700 32.700 31.945 0.755 RESID 136 (F): N 114.326 114.326 120.062 -5.736 RESID 136 (F): HA 4.151 4.151 4.306 -0.155 RESID 136 (F): C 176.141 176.141 176.498 -0.357 RESID 136 (F): CA 56.884 56.884 59.243 -2.359 RESID 136 (F): CB 39.774 39.774 39.790 -0.016 RESID 136 (F): H 6.836 6.836 8.068 -1.232 RESID 137 (G): N 104.766 104.766 106.635 -1.869 RESID 137 (G): C 174.293 174.293 174.154 0.139 RESID 137 (G): CA 46.785 46.785 45.375 1.410 RESID 137 (G): H 8.246 8.246 8.140 0.106 RESID 138 (A): N 121.881 121.881 120.019 1.862 RESID 138 (A): HA 3.781 3.781 4.120 -0.339 RESID 138 (A): C 176.160 176.160 177.185 -1.025 RESID 138 (A): CA 54.910 54.910 52.873 2.037 RESID 138 (A): CB 19.327 19.327 17.256 2.071 RESID 138 (A): H 8.006 8.006 7.980 0.026 RESID 139 (N): N 113.333 113.333 117.053 -3.720 RESID 139 (N): HA 4.453 4.453 4.526 -0.073 RESID 139 (N): C 178.321 178.321 174.781 3.540 RESID 139 (N): CA 53.258 53.258 54.870 -1.612 RESID 139 (N): CB 39.189 39.189 38.932 0.257 RESID 139 (N): H 7.816 7.816 8.186 -0.370 RESID 140 (N): N 122.304 122.304 115.545 6.759 RESID 140 (N): HA 4.091 4.091 4.902 -0.811 RESID 140 (N): C 176.004 176.004 174.657 1.347 RESID 140 (N): CA 54.250 54.250 52.693 1.557 RESID 140 (N): CB 40.114 40.114 40.742 -0.628 RESID 140 (N): H 7.583 7.583 8.001 -0.418 RESID 141 (A): N 121.529 121.529 124.515 -2.986 RESID 141 (A): HA 3.629 3.629 4.177 -0.548 RESID 141 (A): C 175.797 175.797 177.592 -1.795 RESID 141 (A): CA 54.391 54.391 53.069 1.322 RESID 141 (A): CB 20.390 20.390 18.936 1.454 RESID 141 (A): H 7.986 7.986 8.364 -0.378 RESID 142 (F): N 113.439 113.439 118.341 -4.902 RESID 142 (F): C 178.900 178.900 174.993 3.907 RESID 142 (F): CB 42.402 42.402 39.148 3.254 RESID 142 (F): H 8.092 8.092 7.680 0.412 RESID 143 (T): N 114.555 114.555 112.961 1.594 RESID 143 (T): HA 5.039 5.039 4.486 0.553 RESID 143 (T): C 177.259 177.259 173.542 3.717 RESID 143 (T): CA 61.022 61.022 62.175 -1.153 RESID 143 (T): H 7.856 7.856 8.263 -0.407 RESID 144 (M): N 123.225 123.225 119.673 3.552 RESID 144 (M): HA 4.861 4.861 4.784 0.077 RESID 144 (M): C 173.150 173.150 173.164 -0.014 RESID 144 (M): CA 53.809 53.809 52.213 1.596 RESID 144 (M): CB 37.419 37.419 33.847 3.572 RESID 144 (M): H 8.720 8.720 8.099 0.621 RESID 145 (P): HA 4.257 4.257 4.699 -0.442 RESID 145 (P): CA 63.520 63.520 62.929 0.591 RESID 145 (P): CB 33.585 33.585 31.790 1.795 RESID 146 (L): N 117.009 117.009 125.414 -8.405 RESID 146 (L): HA 4.333 4.333 4.639 -0.306 RESID 146 (L): C 174.470 174.470 175.227 -0.757 RESID 146 (L): CA 54.218 54.218 53.651 0.567 RESID 146 (L): CB 47.198 47.198 44.405 2.793 RESID 146 (L): H 7.300 7.300 8.576 -1.276 RESID 147 (H): N 128.727 128.727 127.839 0.888 RESID 147 (H): HA 4.703 4.703 4.823 -0.120 RESID 147 (H): C 175.525 175.525 174.907 0.618 RESID 147 (H): CA 56.550 56.550 55.080 1.470 RESID 147 (H): CB 33.193 33.193 29.410 3.783 RESID 147 (H): H 9.005 9.005 8.406 0.599 RESID 148 (M): N 127.504 127.504 124.096 3.408 RESID 148 (M): HA 5.093 5.093 5.319 -0.226 RESID 148 (M): C 176.063 176.063 176.495 -0.432 RESID 148 (M): CA 55.102 55.102 54.825 0.277 RESID 148 (M): CB 37.754 37.754 35.609 2.145 RESID 148 (M): H 8.577 8.577 8.272 0.305 RESID 149 (T): N 117.214 117.214 115.638 1.576 RESID 149 (T): HA 4.442 4.442 4.690 -0.248 RESID 149 (T): C 175.611 175.611 173.070 2.541 RESID 149 (T): CA 62.210 62.210 62.046 0.164 RESID 149 (T): CB 71.462 71.462 71.896 -0.434 RESID 149 (T): H 8.562 8.562 8.523 0.039 RESID 150 (F): N 123.446 123.446 124.207 -0.761 RESID 150 (F): HA 4.763 4.763 4.730 0.033 RESID 150 (F): C 173.281 173.281 174.819 -1.538 RESID 150 (F): CA 57.166 57.166 57.610 -0.444 RESID 150 (F): CB 43.215 43.215 40.170 3.045 RESID 150 (F): H 8.063 8.063 8.720 -0.657 RESID 151 (W): N 124.626 124.626 124.716 -0.090 RESID 151 (W): HA 4.737 4.737 5.414 -0.677 RESID 151 (W): C 174.581 174.581 175.740 -1.159 RESID 151 (W): CA 55.662 55.662 56.270 -0.608 RESID 151 (W): CB 33.560 33.560 32.118 1.442 RESID 151 (W): H 8.705 8.705 8.615 0.090 RESID 152 (G): N 107.917 107.917 110.022 -2.105 RESID 152 (G): C 176.205 176.205 172.333 3.872 RESID 152 (G): CA 47.404 47.404 45.148 2.256 RESID 152 (G): H 8.056 8.056 8.959 -0.903 RESID 153 (K): N 121.060 121.060 120.079 0.981 RESID 153 (K): HA 4.399 4.399 4.698 -0.299 RESID 153 (K): C 172.347 172.347 177.566 -5.219 RESID 153 (K): CA 55.953 55.953 54.878 1.075 RESID 153 (K): CB 34.447 34.447 33.924 0.523 RESID 153 (K): H 8.806 8.806 8.580 0.226 RESID 154 (E): N 126.172 126.172 120.125 6.047 RESID 154 (E): HA 3.722 3.722 3.914 -0.192 RESID 154 (E): C 179.543 179.543 178.530 1.013 RESID 154 (E): CA 61.053 61.053 60.206 0.847 RESID 154 (E): CB 30.568 30.568 29.186 1.381 RESID 154 (E): H 9.110 9.110 9.036 0.074 RESID 155 (E): N 116.044 116.044 117.644 -1.600 RESID 155 (E): HA 3.939 3.939 4.102 -0.163 RESID 155 (E): C 179.288 179.288 178.063 1.225 RESID 155 (E): CA 59.609 59.609 58.845 0.764 RESID 155 (E): CB 29.862 29.862 29.027 0.835 RESID 155 (E): H 9.054 9.054 8.808 0.246 RESID 156 (N): N 117.975 117.975 117.129 0.846 RESID 156 (N): HA 4.861 4.861 4.760 0.101 RESID 156 (N): C 177.764 177.764 176.806 0.958 RESID 156 (N): CA 53.787 53.787 53.326 0.461 RESID 156 (N): CB 41.140 41.140 38.800 2.340 RESID 156 (N): H 8.049 8.049 7.725 0.324 RESID 157 (R): N 123.887 123.887 122.202 1.685 RESID 157 (R): HA 1.923 1.923 3.634 -1.711 RESID 157 (R): C 175.069 175.069 177.754 -2.685 RESID 157 (R): CA 61.298 61.298 60.167 1.131 RESID 157 (R): CB 32.175 32.175 30.213 1.962 RESID 157 (R): H 7.438 7.438 8.253 -0.815 RESID 158 (K): N 120.763 120.763 119.127 1.636 RESID 158 (K): HA 3.557 3.557 4.001 -0.444 RESID 158 (K): C 179.222 179.222 178.032 1.190 RESID 158 (K): CA 60.250 60.250 59.344 0.906 RESID 158 (K): CB 32.547 32.547 32.211 0.336 RESID 158 (K): H 8.281 8.281 7.452 0.829 RESID 159 (A): N 122.126 122.126 122.039 0.087 RESID 159 (A): HA 3.815 3.815 4.035 -0.220 RESID 159 (A): C 178.401 178.401 179.872 -1.471 RESID 159 (A): CA 55.847 55.847 54.867 0.980 RESID 159 (A): CB 19.474 19.474 18.008 1.466 RESID 159 (A): H 7.869 7.869 7.716 0.153 RESID 160 (V): N 118.843 118.843 117.670 1.173 RESID 160 (V): HA 3.027 3.027 3.328 -0.301 RESID 160 (V): C 182.541 182.541 177.654 4.887 RESID 160 (V): CA 68.174 68.174 65.956 2.218 RESID 160 (V): CB 32.228 32.228 30.111 2.117 RESID 160 (V): H 7.400 7.400 8.084 -0.684 RESID 161 (S): N 115.825 115.825 115.380 0.445 RESID 161 (S): HA 3.494 3.494 4.042 -0.548 RESID 161 (S): C 177.700 177.700 176.212 1.488 RESID 161 (S): CA 63.517 63.517 62.117 1.400 RESID 161 (S): CB 63.530 63.530 62.951 0.579 RESID 161 (S): H 7.781 7.781 7.357 0.424 RESID 162 (D): N 122.654 122.654 120.256 2.398 RESID 162 (D): HA 4.024 4.024 4.193 -0.169 RESID 162 (D): C 181.188 181.188 178.379 2.809 RESID 162 (D): CA 58.147 58.147 57.110 1.037 RESID 162 (D): CB 40.761 40.761 40.934 -0.173 RESID 162 (D): H 9.024 9.024 8.001 1.023 RESID 163 (Q): N 121.737 121.737 118.850 2.887 RESID 163 (Q): HA 3.917 3.917 3.939 -0.022 RESID 163 (Q): C 179.677 179.677 177.970 1.707 RESID 163 (Q): CA 58.897 58.897 58.036 0.861 RESID 163 (Q): CB 27.137 27.137 28.262 -1.125 RESID 163 (Q): H 7.306 7.306 7.551 -0.245 RESID 164 (L): N 118.164 118.164 120.298 -2.134 RESID 164 (L): HA 3.745 3.745 3.751 -0.006 RESID 164 (L): C 178.357 178.357 179.560 -1.203 RESID 164 (L): CA 59.308 59.308 57.395 1.913 RESID 164 (L): CB 41.517 41.517 41.788 -0.272 RESID 164 (L): H 7.537 7.537 8.092 -0.555 RESID 165 (K): N 122.529 122.529 117.287 5.242 RESID 165 (K): HA 3.908 3.908 3.974 -0.066 RESID 165 (K): C 180.698 180.698 178.046 2.652 RESID 165 (K): CA 60.571 60.571 58.763 1.808 RESID 165 (K): CB 33.353 33.353 31.902 1.451 RESID 165 (K): H 8.155 8.155 7.592 0.563 RESID 166 (K): N 121.075 121.075 118.549 2.526 RESID 166 (K): HA 3.667 3.667 3.977 -0.310 RESID 166 (K): C 181.334 181.334 178.543 2.791 RESID 166 (K): CA 59.706 59.706 58.493 1.212 RESID 166 (K): H 7.549 7.549 7.485 0.064 RESID 167 (H): N 116.575 116.575 114.146 2.429 RESID 167 (H): HA 4.151 4.151 4.677 -0.526 RESID 167 (H): C 177.661 177.661 176.697 0.964 RESID 167 (H): CA 56.833 56.833 56.593 0.240 RESID 167 (H): CB 33.847 33.847 31.202 2.645 RESID 167 (H): H 7.033 7.033 7.803 -0.770 RESID 168 (G): N 107.239 107.239 109.333 -2.094 RESID 168 (G): C 174.754 174.754 173.484 1.270 RESID 168 (G): CA 46.379 46.379 45.688 0.691 RESID 168 (G): H 7.472 7.472 8.236 -0.764 RESID 169 (F): N 120.389 120.389 120.519 -0.130 RESID 169 (F): C 174.695 174.695 173.333 1.362 RESID 169 (F): CB 42.999 42.999 42.575 0.424 RESID 169 (F): H 7.674 7.674 7.890 -0.216 RESID 170 (K): N 121.445 121.445 118.178 3.267 RESID 170 (K): HA 4.070 4.070 4.577 -0.507 RESID 170 (K): C 174.927 174.927 174.202 0.725 RESID 170 (K): CA 56.553 56.553 55.691 0.862 RESID 170 (K): CB 35.661 35.661 34.460 1.201 RESID 170 (K): H 8.062 8.062 8.163 -0.101 N HA C CA CB H RESID 52 (D): 1.466 -0.291 -0.171 -0.399 1.114 -0.493 RESID 53 (E): 1.695 -0.452 -0.735 -0.637 0.920 0.308 RESID 54 (E): 4.376 -0.243 -0.658 -1.045 1.995 0.262 RESID 55 (V): 7.355 -0.433 0.990 1.135 3.038 0.391 RESID 56 (D): 1.056 -0.536 1.411 0.631 -0.978 0.415 RESID 57 (S): 1.382 -0.718 -0.169 1.915 1.124 -0.731 RESID 58 (V): 0.583 -0.460 -0.062 0.494 0.987 0.504 RESID 59 (L): 0.310 -1.015 2.340 0.969 0.823 -0.430 RESID 60 (F): -0.235 0.210 1.309 -3.291 -1.603 0.346 RESID 61 (G): -0.171 ----- -0.554 0.348 ----- -0.573 RESID 62 (S): 0.584 0.649 -0.561 0.067 1.709 0.289 RESID 63 (L): 0.924 -0.338 -1.425 0.895 4.234 0.410 RESID 64 (R): 8.503 -0.176 1.128 -0.109 0.301 0.182 RESID 65 (G): 4.150 ----- 0.537 1.447 ----- 0.371 RESID 66 (H): 0.422 -0.299 -0.776 2.705 3.529 -1.562 RESID 67 (V): -0.103 -0.001 -0.154 0.342 0.604 1.225 RESID 68 (V): -3.014 0.731 -0.027 -2.847 4.559 0.627 RESID 69 (G): -0.756 ----- 0.307 0.857 ----- 1.397 RESID 70 (L): -5.851 0.047 2.062 1.390 0.571 -0.982 RESID 71 (R): -1.349 -0.309 0.405 0.416 0.468 0.657 RESID 72 (Y): -2.096 -0.412 -1.105 -2.287 -0.997 -0.681 RESID 73 (Y): 1.307 -0.571 0.427 -2.029 ----- -1.548 RESID 74 (T): -0.941 0.038 1.686 -0.102 0.002 0.147 RESID 75 (G): 0.524 ----- -0.647 1.752 ----- -0.952 RESID 76 (V): 5.536 -0.058 1.976 -0.020 2.834 0.462 RESID 77 (V): 4.938 -0.680 -0.730 1.958 1.547 0.747 RESID 78 (N): 2.094 -0.221 -1.919 -0.540 1.697 -1.127 RESID 79 (N): -1.618 -0.545 2.490 -0.519 0.319 -0.734 RESID 80 (N): 5.104 -1.092 -0.210 3.808 -0.180 0.792 RESID 81 (E): -1.535 -0.160 0.075 0.138 2.663 -0.398 RESID 82 (M): -2.879 0.164 0.576 1.109 1.834 -0.790 RESID 83 (V): -3.533 -0.745 0.661 0.825 -0.971 -0.862 RESID 84 (A): 3.011 -0.406 1.235 0.428 0.455 -0.092 RESID 85 (L): -1.238 0.297 1.223 -0.684 0.513 0.078 RESID 86 (Q): 1.485 -0.308 0.883 1.240 1.352 0.186 RESID 87 (R): 6.626 ----- 0.852 ----- -0.876 0.619 RESID 88 (D): -0.952 0.268 ----- -1.491 2.895 -0.553 RESID 89 (P): ----- 0.109 1.422 0.598 0.548 ----- RESID 90 (N): 0.066 -0.199 1.387 -0.395 1.284 -0.643 RESID 91 (N): 4.004 -0.522 ----- 1.707 1.711 -1.313 RESID 92 (P): ----- -0.614 0.466 0.270 0.039 ----- RESID 93 (Y): -1.963 -0.737 1.020 0.468 0.416 -0.034 RESID 94 (D): -3.178 -0.586 -0.761 0.653 3.833 -1.728 RESID 95 (K): 5.388 -0.257 1.621 0.037 0.294 0.651 RESID 96 (N): 3.302 -0.480 -0.826 1.219 1.636 -0.411 RESID 97 (A): -5.606 -0.962 ----- 3.019 1.987 -0.356 RESID 98 (I): -0.291 -0.182 1.396 1.838 4.155 1.012 RESID 99 (K): -2.095 -0.785 0.928 2.626 2.402 0.517 RESID 100 (V): -7.419 -0.330 0.883 1.448 ----- -1.057 RESID 101 (N): -0.870 -0.397 0.784 0.185 0.209 0.365 RESID 102 (N): -3.174 -0.432 1.392 -0.235 0.530 -0.349 RESID 103 (V): 4.846 -0.440 0.314 1.119 1.245 0.732 RESID 104 (N): -1.639 -0.236 0.243 1.068 0.900 -0.988 RESID 105 (G): 0.637 ----- 1.030 0.974 ----- -0.134 RESID 106 (N): 1.710 -0.519 1.852 1.564 -0.571 -0.973 RESID 107 (Q): 3.011 -0.234 1.063 2.546 ----- -0.061 RESID 108 (V): 3.595 -0.337 -0.412 -1.585 2.631 0.944 RESID 109 (G): -2.132 ----- 2.585 1.422 ----- -0.873 RESID 110 (H): 7.618 -0.331 1.949 4.441 1.473 0.856 RESID 111 (L): -0.196 -0.210 1.573 1.868 1.015 0.184 RESID 112 (K): 0.315 -0.196 0.002 1.413 2.558 -0.604 RESID 113 (K): 2.371 -0.250 0.691 2.855 0.820 0.736 RESID 114 (E): 3.037 -0.136 2.279 2.875 0.373 1.034 RESID 115 (L): 2.772 -0.654 1.645 1.740 0.668 -0.641 RESID 116 (A): 2.717 -0.413 0.618 2.426 -0.133 -0.288 RESID 117 (G): -3.162 ----- 4.763 1.318 ----- 0.055 RESID 118 (A): -1.478 -0.519 -3.777 0.252 2.760 -0.479 RESID 119 (L): -3.122 -0.480 0.599 1.826 3.291 0.062 RESID 120 (A): 4.045 -0.566 0.420 3.694 -0.692 0.692 RESID 121 (Y): 0.506 -0.510 1.020 2.130 3.481 0.377 RESID 122 (I): -1.991 -0.628 1.719 1.549 1.512 -0.989 RESID 123 (M): 0.180 -0.395 ----- 3.925 ----- -0.280 RESID 124 (D): 3.335 -0.378 1.001 1.278 -1.197 0.917 RESID 125 (N): -2.352 -0.288 3.216 0.757 0.543 -0.970 RESID 126 (K): 2.245 -0.396 -3.248 1.004 0.625 -0.083 RESID 127 (L): -0.500 -0.188 0.761 0.186 2.413 0.162 RESID 128 (A): 1.154 -0.251 1.919 0.885 1.300 -0.312 RESID 129 (Q): 1.616 -0.437 0.994 1.842 1.942 0.737 RESID 130 (I): -3.265 -0.125 0.271 0.230 3.404 -0.588 RESID 131 (E): -1.251 -0.186 0.444 -0.175 ----- 0.086 RESID 132 (G): -2.027 ----- 3.648 1.478 ----- 0.223 RESID 133 (V): 1.226 0.159 -2.440 -0.752 2.536 -0.232 RESID 134 (V): 1.621 -0.236 -0.107 1.012 ----- -0.782 RESID 135 (P): ----- -0.522 ----- 0.727 0.755 ----- RESID 136 (F): -5.736 -0.155 -0.357 -2.359 -0.016 -1.232 RESID 137 (G): -1.869 ----- 0.139 1.410 ----- 0.106 RESID 138 (A): 1.862 -0.339 -1.025 2.037 2.071 0.026 RESID 139 (N): -3.720 -0.073 3.540 -1.612 0.257 -0.370 RESID 140 (N): 6.759 -0.811 1.347 1.557 -0.628 -0.418 RESID 141 (A): -2.986 -0.548 -1.795 1.322 1.454 -0.378 RESID 142 (F): -4.902 ----- 3.907 ----- 3.254 0.412 RESID 143 (T): 1.594 0.553 3.717 -1.153 ----- -0.407 RESID 144 (M): 3.552 0.077 -0.014 1.596 3.572 0.621 RESID 145 (P): ----- -0.442 ----- 0.591 1.795 ----- RESID 146 (L): -8.405 -0.306 -0.757 0.567 2.793 -1.276 RESID 147 (H): 0.888 -0.120 0.618 1.470 3.783 0.599 RESID 148 (M): 3.408 -0.226 -0.432 0.277 2.145 0.305 RESID 149 (T): 1.576 -0.248 2.541 0.164 -0.434 0.039 RESID 150 (F): -0.761 0.033 -1.538 -0.444 3.045 -0.657 RESID 151 (W): -0.090 -0.677 -1.159 -0.608 1.442 0.090 RESID 152 (G): -2.105 ----- 3.872 2.256 ----- -0.903 RESID 153 (K): 0.981 -0.299 -5.219 1.075 0.523 0.226 RESID 154 (E): 6.047 -0.192 1.013 0.847 1.381 0.074 RESID 155 (E): -1.600 -0.163 1.225 0.764 0.835 0.246 RESID 156 (N): 0.846 0.101 0.958 0.461 2.340 0.324 RESID 157 (R): 1.685 -1.711 -2.685 1.131 1.962 -0.815 RESID 158 (K): 1.636 -0.444 1.190 0.906 0.336 0.829 RESID 159 (A): 0.087 -0.220 -1.471 0.980 1.466 0.153 RESID 160 (V): 1.173 -0.301 4.887 2.218 2.117 -0.684 RESID 161 (S): 0.445 -0.548 1.488 1.400 0.579 0.424 RESID 162 (D): 2.398 -0.169 2.809 1.037 -0.173 1.023 RESID 163 (Q): 2.887 -0.022 1.707 0.861 -1.125 -0.245 RESID 164 (L): -2.134 -0.006 -1.203 1.913 -0.272 -0.555 RESID 165 (K): 5.242 -0.066 2.652 1.808 1.451 0.563 RESID 166 (K): 2.526 -0.310 2.791 1.212 ----- 0.064 RESID 167 (H): 2.429 -0.526 0.964 0.240 2.645 -0.770 RESID 168 (G): -2.094 ----- 1.270 0.691 ----- -0.764 RESID 169 (F): -0.130 ----- 1.362 ----- 0.424 -0.216 RESID 170 (K): 3.267 -0.507 0.725 0.862 1.201 -0.101 DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 115 Average Difference: -0.570 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 128 Average Difference: 0.306 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.751 ppm Count: 114 Average Difference: -0.666 +/- 1.627 ppm DATA CS_STAT_INFO CA RMS: 1.554 ppm Count: 117 Average Difference: -0.806 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 101 Average Difference: -1.291 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 115 Average Difference: 0.092 +/- 0.670 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.210 -0.077 RESID 51 (S): C 175.388 175.388 176.031 -0.643 RESID 51 (S): CA 59.546 59.546 61.244 -1.698 RESID 51 (S): CB 64.627 64.627 62.591 2.036 RESID 52 (D): N 122.751 122.751 120.852 1.899 RESID 52 (D): HA 4.228 4.228 4.444 -0.216 RESID 52 (D): C 177.122 177.122 177.235 -0.113 RESID 52 (D): CA 55.747 55.747 56.700 -0.953 RESID 52 (D): CB 41.668 41.668 40.387 1.281 RESID 52 (D): H 8.271 8.271 8.597 -0.326 RESID 53 (E): N 120.650 120.650 117.285 3.365 RESID 53 (E): HA 3.915 3.915 4.291 -0.376 RESID 53 (E): C 177.380 177.380 178.294 -0.914 RESID 53 (E): CA 57.670 57.670 57.903 -0.233 RESID 53 (E): CB 31.096 31.096 29.776 1.320 RESID 53 (E): H 7.911 7.911 7.822 0.089 RESID 54 (E): N 122.537 122.537 119.832 2.705 RESID 54 (E): HA 3.982 3.982 4.201 -0.219 RESID 54 (E): C 177.364 177.364 177.547 -0.183 RESID 54 (E): CA 57.235 57.235 58.554 -1.319 RESID 54 (E): CB 30.913 30.913 30.315 0.598 RESID 54 (E): H 7.938 7.938 7.703 0.235 RESID 55 (V): N 121.421 121.421 112.693 8.728 RESID 55 (V): HA 3.820 3.820 4.000 -0.180 RESID 55 (V): C 176.642 176.642 175.582 1.060 RESID 55 (V): CA 63.079 63.079 62.002 1.077 RESID 55 (V): CB 33.839 33.839 30.848 2.991 RESID 55 (V): H 7.773 7.773 7.498 0.275 RESID 56 (D): N 124.256 124.256 122.287 1.969 RESID 56 (D): HA 4.321 4.321 4.494 -0.173 RESID 56 (D): C 176.628 176.628 175.954 0.674 RESID 56 (D): CA 55.306 55.306 54.968 0.338 RESID 56 (D): CB 41.796 41.796 40.941 0.855 RESID 56 (D): H 8.109 8.109 7.586 0.523 RESID 57 (S): N 116.602 116.602 121.368 -4.766 RESID 57 (S): HA 4.171 4.171 4.629 -0.458 RESID 57 (S): C 174.493 174.493 174.324 0.169 RESID 57 (S): CA 59.127 59.127 58.063 1.064 RESID 57 (S): CB 65.240 65.240 64.191 1.049 RESID 57 (S): H 7.650 7.650 8.326 -0.676 RESID 58 (V): N 121.062 121.062 120.457 0.605 RESID 58 (V): HA 4.343 4.343 4.523 -0.180 RESID 58 (V): C 175.102 175.102 174.829 0.273 RESID 58 (V): CA 60.699 60.699 60.609 0.090 RESID 58 (V): CB 35.738 35.738 34.805 0.933 RESID 58 (V): H 9.140 9.140 8.698 0.442 RESID 59 (L): N 124.289 124.289 127.091 -2.802 RESID 59 (L): HA 3.208 3.208 4.698 -1.490 RESID 59 (L): C 178.716 178.716 176.568 2.148 RESID 59 (L): CA 55.431 55.431 55.210 0.221 RESID 59 (L): CB 42.527 42.527 41.439 1.088 RESID 59 (L): H 7.899 7.899 8.484 -0.585 RESID 60 (F): N 127.867 127.867 127.991 -0.124 RESID 60 (F): HA 4.621 4.621 4.484 0.137 RESID 60 (F): C 177.138 177.138 175.661 1.477 RESID 60 (F): CA 55.668 55.668 59.287 -3.619 RESID 60 (F): CB 38.542 38.542 40.565 -2.023 RESID 60 (F): H 8.895 8.895 8.766 0.129 RESID 61 (G): N 104.204 104.204 105.298 -1.094 RESID 61 (G): C 171.354 171.354 171.985 -0.631 RESID 61 (G): CA 45.147 45.147 44.832 0.315 RESID 61 (G): H 6.803 6.803 7.666 -0.863 RESID 62 (S): N 115.283 115.283 115.218 0.065 RESID 62 (S): HA 5.415 5.415 5.361 0.054 RESID 62 (S): C 172.742 172.742 173.960 -1.218 RESID 62 (S): CA 57.782 57.782 57.565 0.217 RESID 62 (S): CB 68.090 68.090 65.995 2.095 RESID 62 (S): H 8.545 8.545 8.461 0.084 RESID 63 (L): N 120.955 120.955 121.029 -0.074 RESID 63 (L): HA 4.320 4.320 4.862 -0.542 RESID 63 (L): C 175.455 175.455 175.971 -0.516 RESID 63 (L): CA 55.175 55.175 53.461 1.714 RESID 63 (L): CB 48.522 48.522 44.883 3.639 RESID 63 (L): H 8.641 8.641 8.446 0.195 RESID 64 (R): N 125.221 125.221 117.416 7.805 RESID 64 (R): HA 4.725 4.725 5.239 -0.514 RESID 64 (R): C 176.629 176.629 174.462 2.167 RESID 64 (R): CA 55.584 55.584 54.565 1.020 RESID 64 (R): CB 31.603 31.603 33.636 -2.033 RESID 64 (R): H 8.289 8.289 8.371 -0.082 RESID 65 (G): N 112.442 112.442 107.843 4.599 RESID 65 (G): C 172.784 172.784 172.002 0.782 RESID 65 (G): CA 45.566 45.566 45.241 0.325 RESID 65 (G): H 8.540 8.540 8.624 -0.084 RESID 66 (H): N 117.440 117.440 120.083 -2.643 RESID 66 (H): HA 4.984 4.984 5.082 -0.098 RESID 66 (H): C 174.571 174.571 174.287 0.284 RESID 66 (H): CA 57.791 57.791 55.185 2.606 RESID 66 (H): CB 35.851 35.851 32.264 3.587 RESID 66 (H): H 6.699 6.699 8.474 -1.775 RESID 67 (V): N 124.082 124.082 127.153 -3.071 RESID 67 (V): HA 4.080 4.080 4.128 -0.048 RESID 67 (V): C 175.991 175.991 175.873 0.118 RESID 67 (V): CA 62.350 62.350 62.071 0.279 RESID 67 (V): CB 32.894 32.894 32.494 0.400 RESID 67 (V): H 9.347 9.347 8.678 0.669 RESID 68 (V): N 119.330 119.330 123.936 -4.606 RESID 68 (V): HA 4.983 4.983 4.269 0.714 RESID 68 (V): C 176.940 176.940 177.382 -0.442 RESID 68 (V): CA 60.095 60.095 62.862 -2.767 RESID 68 (V): CB 35.866 35.866 31.471 4.395 RESID 68 (V): H 9.187 9.187 8.679 0.508 RESID 69 (G): N 108.799 108.799 109.715 -0.916 RESID 69 (G): C 176.080 176.080 176.020 0.060 RESID 69 (G): CA 47.754 47.754 47.097 0.657 RESID 69 (G): H 9.160 9.160 8.640 0.520 RESID 70 (L): N 115.170 115.170 120.884 -5.714 RESID 70 (L): HA 4.096 4.096 4.116 -0.020 RESID 70 (L): C 180.919 180.919 178.487 2.432 RESID 70 (L): CA 58.104 58.104 56.518 1.586 RESID 70 (L): CB 41.908 41.908 41.408 0.500 RESID 70 (L): H 6.761 6.761 7.797 -1.036 RESID 71 (R): N 114.239 114.239 115.619 -1.380 RESID 71 (R): HA 3.749 3.749 4.156 -0.407 RESID 71 (R): C 177.953 177.953 177.378 0.575 RESID 71 (R): CA 58.113 58.113 57.136 0.977 RESID 71 (R): CB 30.068 30.068 29.739 0.329 RESID 71 (R): H 8.167 8.167 7.534 0.633 RESID 72 (Y): N 119.348 119.348 122.100 -2.752 RESID 72 (Y): HA 3.815 3.815 4.038 -0.223 RESID 72 (Y): C 174.749 174.749 175.549 -0.800 RESID 72 (Y): CA 58.814 58.814 60.051 -1.237 RESID 72 (Y): CB 37.817 37.817 38.443 -0.626 RESID 72 (Y): H 7.333 7.333 7.847 -0.514 RESID 73 (Y): N 117.827 117.827 114.318 3.509 RESID 73 (Y): HA 3.769 3.769 4.507 -0.738 RESID 73 (Y): C 176.716 176.716 177.057 -0.341 RESID 73 (Y): CA 57.384 57.384 59.425 -2.042 RESID 73 (Y): H 6.986 6.986 8.414 -1.428 RESID 74 (T): N 108.253 108.253 109.511 -1.258 RESID 74 (T): HA 4.339 4.339 4.439 -0.100 RESID 74 (T): C 177.109 177.109 175.960 1.149 RESID 74 (T): CA 61.869 61.869 62.464 -0.595 RESID 74 (T): CB 70.817 70.817 71.328 -0.510 RESID 74 (T): H 8.350 8.350 8.201 0.149 RESID 75 (G): N 111.655 111.655 111.206 0.449 RESID 75 (G): C 173.903 173.903 174.604 -0.701 RESID 75 (G): CA 47.066 47.066 45.337 1.728 RESID 75 (G): H 7.589 7.589 8.579 -0.990 RESID 76 (V): N 122.677 122.677 117.509 5.168 RESID 76 (V): HA 4.159 4.159 4.071 0.088 RESID 76 (V): C 176.771 176.771 175.559 1.212 RESID 76 (V): CA 61.795 61.795 62.685 -0.890 RESID 76 (V): CB 35.413 35.413 32.136 3.277 RESID 76 (V): H 7.683 7.683 7.285 0.398 RESID 77 (V): N 123.680 123.680 127.389 -3.709 RESID 77 (V): HA 4.057 4.057 4.234 -0.177 RESID 77 (V): C 173.920 173.920 174.859 -0.939 RESID 77 (V): CA 61.073 61.073 60.553 0.520 RESID 77 (V): CB 36.582 36.582 35.302 1.280 RESID 77 (V): H 8.470 8.470 8.277 0.193 RESID 78 (N): N 121.071 121.071 123.796 -2.725 RESID 78 (N): HA 4.510 4.510 4.667 -0.157 RESID 78 (N): C 174.637 174.637 176.460 -1.823 RESID 78 (N): CA 52.136 52.136 53.288 -1.152 RESID 78 (N): CB 42.117 42.117 40.230 1.887 RESID 78 (N): H 7.519 7.519 8.568 -1.049 RESID 79 (N): N 117.674 117.674 119.479 -1.805 RESID 79 (N): HA 3.785 3.785 4.424 -0.639 RESID 79 (N): C 177.430 177.430 175.038 2.392 RESID 79 (N): CA 55.865 55.865 55.812 0.053 RESID 79 (N): CB 39.073 39.073 38.373 0.700 RESID 79 (N): H 8.069 8.069 8.848 -0.779 RESID 80 (N): N 117.097 117.097 112.263 4.834 RESID 80 (N): HA 3.835 3.835 4.768 -0.933 RESID 80 (N): C 174.497 174.497 174.730 -0.233 RESID 80 (N): CA 55.890 55.890 52.100 3.790 RESID 80 (N): CB 38.364 38.364 38.295 0.069 RESID 80 (N): H 8.810 8.810 8.095 0.715 RESID 81 (E): N 120.093 120.093 122.233 -2.140 RESID 81 (E): HA 4.056 4.056 4.262 -0.206 RESID 81 (E): C 176.013 176.013 175.043 0.970 RESID 81 (E): CA 56.903 56.903 57.049 -0.146 RESID 81 (E): CB 33.459 33.459 30.481 2.978 RESID 81 (E): H 7.224 7.224 7.663 -0.439 RESID 82 (M): N 121.855 121.855 124.376 -2.521 RESID 82 (M): HA 4.633 4.633 4.592 0.041 RESID 82 (M): C 176.181 176.181 175.067 1.114 RESID 82 (M): CA 56.515 56.515 54.766 1.750 RESID 82 (M): CB 34.397 34.397 33.881 0.516 RESID 82 (M): H 7.834 7.834 8.435 -0.601 RESID 83 (V): N 112.666 112.666 117.109 -4.443 RESID 83 (V): HA 4.241 4.241 5.054 -0.813 RESID 83 (V): C 174.847 174.847 173.994 0.853 RESID 83 (V): CA 59.792 59.792 58.795 0.997 RESID 83 (V): CB 34.747 34.747 35.670 -0.923 RESID 83 (V): H 7.395 7.395 8.123 -0.728 RESID 84 (A): N 124.024 124.024 119.938 4.086 RESID 84 (A): HA 4.393 4.393 4.766 -0.373 RESID 84 (A): C 176.681 176.681 175.396 1.285 RESID 84 (A): CA 51.363 51.363 51.201 0.162 RESID 84 (A): CB 22.694 22.694 22.141 0.553 RESID 84 (A): H 8.571 8.571 8.426 0.145 RESID 85 (L): N 122.948 122.948 123.832 -0.884 RESID 85 (L): HA 4.695 4.695 4.429 0.266 RESID 85 (L): C 177.702 177.702 176.339 1.363 RESID 85 (L): CA 54.511 54.511 55.137 -0.626 RESID 85 (L): CB 43.062 43.062 41.513 1.549 RESID 85 (L): H 8.109 8.109 8.483 -0.374 RESID 86 (Q): N 124.316 124.316 125.232 -0.916 RESID 86 (Q): HA 4.345 4.345 4.601 -0.256 RESID 86 (Q): C 176.050 176.050 174.596 1.454 RESID 86 (Q): CA 55.028 55.028 54.101 0.927 RESID 86 (Q): CB 33.859 33.859 32.602 1.257 RESID 86 (Q): H 8.483 8.483 8.280 0.203 RESID 87 (R): N 130.047 130.047 127.257 2.790 RESID 87 (R): C 177.068 177.068 175.773 1.295 RESID 87 (R): CB 30.030 30.030 30.588 -0.558 RESID 87 (R): H 9.130 9.130 8.133 0.997 RESID 88 (D): N 119.223 119.223 126.615 -7.392 RESID 88 (D): HA 4.908 4.908 4.606 0.302 RESID 88 (D): CA 51.677 51.677 54.077 -2.400 RESID 88 (D): CB 43.123 43.123 42.061 1.062 RESID 88 (D): H 7.849 7.849 8.150 -0.301 RESID 89 (P): HA 4.579 4.579 4.392 0.187 RESID 89 (P): C 177.589 177.589 176.952 0.637 RESID 89 (P): CA 64.305 64.305 64.060 0.245 RESID 89 (P): CB 33.195 33.195 32.281 0.915 RESID 90 (N): N 116.029 116.029 117.347 -1.318 RESID 90 (N): HA 4.446 4.446 4.586 -0.140 RESID 90 (N): C 175.263 175.263 175.706 -0.443 RESID 90 (N): CA 53.252 53.252 54.796 -1.544 RESID 90 (N): CB 39.789 39.789 38.619 1.170 RESID 90 (N): H 7.583 7.583 8.393 -0.810 RESID 91 (N): N 125.053 125.053 118.301 6.752 RESID 91 (N): HA 4.296 4.296 5.153 -0.857 RESID 91 (N): CA 53.608 53.608 50.962 2.647 RESID 91 (N): CB 40.183 40.183 39.193 0.990 RESID 91 (N): H 7.068 7.068 7.852 -0.784 RESID 92 (P): HA 3.773 3.773 4.288 -0.515 RESID 92 (P): C 177.564 177.564 176.164 1.400 RESID 92 (P): CA 64.860 64.860 64.142 0.718 RESID 92 (P): CB 32.377 32.377 32.004 0.373 RESID 93 (Y): N 117.807 117.807 116.439 1.368 RESID 93 (Y): HA 3.776 3.776 4.561 -0.785 RESID 93 (Y): C 176.938 176.938 175.354 1.584 RESID 93 (Y): CA 59.903 59.903 58.007 1.896 RESID 93 (Y): CB 39.108 39.108 38.373 0.735 RESID 93 (Y): H 7.920 7.920 7.830 0.090 RESID 94 (D): N 118.032 118.032 120.199 -2.167 RESID 94 (D): HA 4.189 4.189 4.956 -0.767 RESID 94 (D): C 176.160 176.160 176.165 -0.005 RESID 94 (D): CA 54.581 54.581 53.866 0.715 RESID 94 (D): CB 43.096 43.096 41.221 1.875 RESID 94 (D): H 6.995 6.995 7.760 -0.765 RESID 95 (K): N 127.518 127.518 121.468 6.050 RESID 95 (K): HA 3.945 3.945 4.008 -0.063 RESID 95 (K): C 178.263 178.263 176.827 1.436 RESID 95 (K): CA 59.082 59.082 58.895 0.187 RESID 95 (K): CB 32.387 32.387 32.429 -0.042 RESID 95 (K): H 8.470 8.470 8.391 0.079 RESID 96 (N): N 119.054 119.054 117.029 2.025 RESID 96 (N): HA 4.052 4.052 4.492 -0.440 RESID 96 (N): C 173.562 173.562 174.668 -1.106 RESID 96 (N): CA 54.105 54.105 54.510 -0.405 RESID 96 (N): CB 39.195 39.195 37.913 1.282 RESID 96 (N): H 7.986 7.986 8.361 -0.375 RESID 97 (A): N 117.654 117.654 122.600 -4.946 RESID 97 (A): HA 3.356 3.356 4.433 -1.077 RESID 97 (A): CA 54.662 54.662 51.931 2.732 RESID 97 (A): CB 20.741 20.741 18.816 1.925 RESID 97 (A): H 6.777 6.777 7.097 -0.320 RESID 98 (I): N 125.202 125.202 125.235 -0.033 RESID 98 (I): HA 3.990 3.990 4.410 -0.420 RESID 98 (I): C 176.276 176.276 174.101 2.175 RESID 98 (I): CA 62.549 62.549 60.321 2.228 RESID 98 (I): CB 42.934 42.934 41.517 1.417 RESID 98 (I): H 8.960 8.960 7.867 1.093 RESID 99 (K): N 127.266 127.266 127.178 0.088 RESID 99 (K): HA 3.841 3.841 4.693 -0.852 RESID 99 (K): C 175.982 175.982 174.563 1.419 RESID 99 (K): CA 57.388 57.388 54.864 2.524 RESID 99 (K): CB 35.213 35.213 35.876 -0.663 RESID 99 (K): H 8.929 8.929 8.787 0.142 RESID 100 (V): N 120.680 120.680 126.825 -6.145 RESID 100 (V): HA 4.158 4.158 4.644 -0.486 RESID 100 (V): C 174.786 174.786 174.138 0.648 RESID 100 (V): CA 61.814 61.814 60.887 0.927 RESID 100 (V): H 7.363 7.363 8.161 -0.798 RESID 101 (N): N 127.192 127.192 127.422 -0.230 RESID 101 (N): HA 5.074 5.074 5.624 -0.550 RESID 101 (N): C 175.753 175.753 174.191 1.562 RESID 101 (N): CA 51.448 51.448 51.828 -0.380 RESID 101 (N): CB 42.130 42.130 42.374 -0.244 RESID 101 (N): H 8.997 8.997 8.618 0.379 RESID 102 (N): N 118.027 118.027 120.494 -2.467 RESID 102 (N): HA 4.561 4.561 4.994 -0.433 RESID 102 (N): C 178.869 178.869 177.688 1.181 RESID 102 (N): CA 51.909 51.909 52.248 -0.339 RESID 102 (N): CB 40.117 40.117 39.379 0.738 RESID 102 (N): H 8.255 8.255 8.684 -0.429 RESID 103 (V): N 118.129 118.129 114.238 3.891 RESID 103 (V): HA 3.511 3.511 3.833 -0.322 RESID 103 (V): C 176.966 176.966 176.670 0.296 RESID 103 (V): CA 65.684 65.684 65.106 0.577 RESID 103 (V): CB 32.615 32.615 31.321 1.294 RESID 103 (V): H 8.851 8.851 8.071 0.780 RESID 104 (N): N 117.864 117.864 118.624 -0.760 RESID 104 (N): HA 4.495 4.495 4.598 -0.103 RESID 104 (N): C 176.162 176.162 176.423 -0.261 RESID 104 (N): CA 54.139 54.139 54.210 -0.071 RESID 104 (N): CB 40.167 40.167 39.125 1.042 RESID 104 (N): H 7.146 7.146 8.176 -1.030 RESID 105 (G): N 108.029 108.029 107.568 0.461 RESID 105 (G): C 174.349 174.349 173.597 0.752 RESID 105 (G): CA 46.019 46.019 44.696 1.323 RESID 105 (G): H 7.867 7.867 8.006 -0.139 RESID 106 (N): N 119.971 119.971 120.008 -0.037 RESID 106 (N): HA 4.462 4.462 4.712 -0.250 RESID 106 (N): C 175.720 175.720 174.750 0.970 RESID 106 (N): CA 53.233 53.233 52.879 0.354 RESID 106 (N): CB 40.755 40.755 39.480 1.275 RESID 106 (N): H 7.658 7.658 8.333 -0.675 RESID 107 (Q): N 127.295 127.295 124.558 2.737 RESID 107 (Q): HA 4.348 4.348 4.315 0.033 RESID 107 (Q): C 176.582 176.582 175.341 1.241 RESID 107 (Q): CA 59.013 59.013 56.779 2.234 RESID 107 (Q): H 8.649 8.649 8.720 -0.071 RESID 108 (V): N 126.515 126.515 124.237 2.278 RESID 108 (V): HA 3.583 3.583 3.984 -0.401 RESID 108 (V): C 175.869 175.869 176.229 -0.360 RESID 108 (V): CA 63.154 63.154 64.998 -1.844 RESID 108 (V): CB 35.043 35.043 32.517 2.526 RESID 108 (V): H 9.197 9.197 8.257 0.940 RESID 109 (G): N 101.297 101.297 104.011 -2.714 RESID 109 (G): C 173.935 173.935 171.530 2.405 RESID 109 (G): CA 46.807 46.807 45.375 1.432 RESID 109 (G): H 6.612 6.612 7.577 -0.965 RESID 110 (H): N 124.572 124.572 119.518 5.054 RESID 110 (H): HA 5.064 5.064 4.936 0.128 RESID 110 (H): C 175.634 175.634 173.560 2.074 RESID 110 (H): CA 58.135 58.135 55.088 3.047 RESID 110 (H): CB 34.416 34.416 32.568 1.848 RESID 110 (H): H 8.994 8.994 8.345 0.649 RESID 111 (L): N 120.339 120.339 125.631 -5.292 RESID 111 (L): HA 3.913 3.913 4.323 -0.410 RESID 111 (L): C 177.827 177.827 175.816 2.011 RESID 111 (L): CA 56.961 56.961 54.642 2.319 RESID 111 (L): CB 44.168 44.168 43.221 0.947 RESID 111 (L): H 8.254 8.254 8.013 0.241 RESID 112 (K): N 123.707 123.707 124.395 -0.688 RESID 112 (K): HA 3.965 3.965 4.233 -0.268 RESID 112 (K): C 177.859 177.859 177.883 -0.024 RESID 112 (K): CA 58.483 58.483 56.910 1.573 RESID 112 (K): CB 35.050 35.050 32.570 2.480 RESID 112 (K): H 7.769 7.769 8.409 -0.640 RESID 113 (K): N 128.398 128.398 126.397 2.001 RESID 113 (K): HA 3.652 3.652 3.929 -0.277 RESID 113 (K): C 179.448 179.448 178.431 1.017 RESID 113 (K): CA 62.054 62.054 59.214 2.840 RESID 113 (K): CB 32.900 32.900 31.959 0.941 RESID 113 (K): H 9.618 9.618 8.918 0.700 RESID 114 (E): N 122.800 122.800 118.691 4.109 RESID 114 (E): HA 3.895 3.895 3.768 0.127 RESID 114 (E): C 179.646 179.646 178.023 1.623 RESID 114 (E): CA 61.868 61.868 58.662 3.206 RESID 114 (E): CB 29.505 29.505 29.026 0.479 RESID 114 (E): H 9.504 9.504 8.433 1.071 RESID 115 (L): N 120.459 120.459 118.742 1.717 RESID 115 (L): HA 3.840 3.840 4.147 -0.307 RESID 115 (L): C 180.220 180.220 179.132 1.088 RESID 115 (L): CA 57.391 57.391 56.054 1.337 RESID 115 (L): CB 42.800 42.800 41.047 1.753 RESID 115 (L): H 6.999 6.999 7.363 -0.364 RESID 116 (A): N 124.933 124.933 122.331 2.602 RESID 116 (A): HA 3.564 3.564 4.038 -0.474 RESID 116 (A): C 179.793 179.793 179.550 0.243 RESID 116 (A): CA 56.887 56.887 54.800 2.087 RESID 116 (A): CB 18.256 18.256 18.023 0.233 RESID 116 (A): H 8.268 8.268 8.559 -0.291 RESID 117 (G): N 102.618 102.618 105.684 -3.066 RESID 117 (G): C 179.378 179.378 174.367 5.011 RESID 117 (G): CA 47.648 47.648 46.580 1.068 RESID 117 (G): H 7.850 7.850 7.852 -0.002 RESID 118 (A): N 121.834 121.834 122.879 -1.045 RESID 118 (A): HA 3.347 3.347 3.326 0.021 RESID 118 (A): C 175.710 175.710 179.265 -3.555 RESID 118 (A): CA 53.830 53.830 53.337 0.492 RESID 118 (A): CB 21.351 21.351 18.911 2.440 RESID 118 (A): H 6.711 6.711 7.226 -0.515 RESID 119 (L): N 115.513 115.513 119.244 -3.731 RESID 119 (L): HA 3.689 3.689 4.075 -0.386 RESID 119 (L): C 179.403 179.403 178.822 0.581 RESID 119 (L): CA 57.867 57.867 57.147 0.720 RESID 119 (L): CB 43.403 43.403 41.416 1.986 RESID 119 (L): H 7.751 7.751 7.498 0.253 RESID 120 (A): N 126.169 126.169 123.285 2.884 RESID 120 (A): HA 3.396 3.396 3.998 -0.602 RESID 120 (A): C 180.028 180.028 179.183 0.845 RESID 120 (A): CA 58.470 58.470 54.914 3.556 RESID 120 (A): CB 17.311 17.311 18.175 -0.864 RESID 120 (A): H 8.677 8.677 8.177 0.500 RESID 121 (Y): N 117.202 117.202 119.774 -2.572 RESID 121 (Y): HA 3.804 3.804 4.158 -0.354 RESID 121 (Y): C 179.190 179.190 177.578 1.612 RESID 121 (Y): CA 62.446 62.446 62.257 0.189 RESID 121 (Y): CB 41.175 41.175 38.703 2.472 RESID 121 (Y): H 7.814 7.814 7.602 0.212 RESID 122 (I): N 118.376 118.376 119.522 -1.146 RESID 122 (I): HA 3.221 3.221 3.651 -0.430 RESID 122 (I): C 179.567 179.567 177.661 1.906 RESID 122 (I): CA 65.709 65.709 65.047 0.661 RESID 122 (I): CB 39.364 39.364 37.716 1.648 RESID 122 (I): H 6.700 6.700 7.540 -0.840 RESID 123 (M): N 118.715 118.715 119.567 -0.852 RESID 123 (M): HA 3.930 3.930 4.091 -0.161 RESID 123 (M): CA 60.578 60.578 59.001 1.577 RESID 123 (M): H 7.875 7.875 7.952 -0.077 RESID 124 (D): N 122.640 122.640 119.071 3.569 RESID 124 (D): HA 4.024 4.024 4.315 -0.291 RESID 124 (D): C 178.465 178.465 177.754 0.711 RESID 124 (D): CA 58.125 58.125 56.793 1.332 RESID 124 (D): CB 40.239 40.239 41.142 -0.903 RESID 124 (D): H 8.982 8.982 7.963 1.019 RESID 125 (N): N 114.175 114.175 115.829 -1.654 RESID 125 (N): HA 4.355 4.355 4.385 -0.030 RESID 125 (N): C 178.251 178.251 175.197 3.054 RESID 125 (N): CA 54.217 54.217 53.552 0.665 RESID 125 (N): CB 39.514 39.514 38.682 0.832 RESID 125 (N): H 6.852 6.852 7.834 -0.982 RESID 126 (K): N 117.400 117.400 115.031 2.369 RESID 126 (K): HA 3.637 3.637 3.907 -0.270 RESID 126 (K): C 173.105 173.105 176.454 -3.349 RESID 126 (K): CA 58.019 58.019 56.782 1.237 RESID 126 (K): CB 29.937 29.937 29.346 0.591 RESID 126 (K): H 7.470 7.470 7.615 -0.145 RESID 127 (L): N 116.607 116.607 118.191 -1.584 RESID 127 (L): HA 3.888 3.888 3.996 -0.108 RESID 127 (L): C 177.241 177.241 176.367 0.874 RESID 127 (L): CA 57.037 57.037 57.407 -0.370 RESID 127 (L): CB 44.944 44.944 42.532 2.412 RESID 127 (L): H 8.129 8.129 7.874 0.255 RESID 128 (A): N 116.230 116.230 112.967 3.263 RESID 128 (A): HA 4.556 4.556 4.233 0.323 RESID 128 (A): C 177.739 177.739 174.640 3.099 RESID 128 (A): CA 51.924 51.924 51.358 0.566 RESID 128 (A): CB 23.349 23.349 20.659 2.690 RESID 128 (A): H 6.989 6.989 7.192 -0.203 RESID 129 (Q): N 122.261 122.261 117.880 4.381 RESID 129 (Q): HA 4.193 4.193 4.464 -0.271 RESID 129 (Q): C 176.405 176.405 174.119 2.286 RESID 129 (Q): CA 56.131 56.131 53.708 2.423 RESID 129 (Q): CB 31.112 31.112 30.300 0.812 RESID 129 (Q): H 9.297 9.297 7.590 1.707 RESID 130 (I): N 124.990 124.990 125.214 -0.224 RESID 130 (I): HA 4.389 4.389 4.551 -0.162 RESID 130 (I): C 175.622 175.622 175.063 0.559 RESID 130 (I): CA 61.128 61.128 60.265 0.863 RESID 130 (I): CB 40.502 40.502 38.389 2.113 RESID 130 (I): H 8.241 8.241 8.601 -0.360 RESID 131 (E): N 127.920 127.920 127.741 0.179 RESID 131 (E): HA 4.459 4.459 4.539 -0.080 RESID 131 (E): C 176.434 176.434 176.087 0.347 RESID 131 (E): CA 55.043 55.043 56.003 -0.960 RESID 131 (E): H 8.550 8.550 8.564 -0.014 RESID 132 (G): N 110.782 110.782 107.471 3.311 RESID 132 (G): C 176.678 176.678 172.598 4.080 RESID 132 (G): CA 45.486 45.486 44.531 0.955 RESID 132 (G): H 8.803 8.803 8.176 0.627 RESID 133 (V): N 122.743 122.743 119.525 3.218 RESID 133 (V): HA 4.458 4.458 4.610 -0.152 RESID 133 (V): C 171.962 171.962 173.706 -1.744 RESID 133 (V): CA 60.701 60.701 62.197 -1.496 RESID 133 (V): CB 37.576 37.576 36.175 1.401 RESID 133 (V): H 8.218 8.218 8.799 -0.581 RESID 134 (V): N 129.436 129.436 128.864 0.572 RESID 134 (V): HA 4.246 4.246 4.771 -0.525 RESID 134 (V): C 175.045 175.045 174.106 0.939 RESID 134 (V): CA 60.410 60.410 59.448 0.962 RESID 134 (V): H 7.724 7.724 8.712 -0.988 RESID 135 (P): HA 4.009 4.009 4.602 -0.593 RESID 135 (P): CA 64.896 64.896 64.115 0.781 RESID 135 (P): CB 32.700 32.700 32.134 0.566 RESID 136 (F): N 114.326 114.326 117.644 -3.318 RESID 136 (F): HA 4.151 4.151 4.404 -0.253 RESID 136 (F): C 176.141 176.141 176.469 -0.328 RESID 136 (F): CA 56.884 56.884 58.637 -1.753 RESID 136 (F): CB 39.774 39.774 39.584 0.189 RESID 136 (F): H 6.836 6.836 8.186 -1.350 RESID 137 (G): N 104.766 104.766 106.371 -1.605 RESID 137 (G): C 174.293 174.293 173.928 0.365 RESID 137 (G): CA 46.785 46.785 45.286 1.498 RESID 137 (G): H 8.246 8.246 7.528 0.718 RESID 138 (A): N 121.881 121.881 119.295 2.586 RESID 138 (A): HA 3.781 3.781 4.175 -0.394 RESID 138 (A): C 176.160 176.160 176.770 -0.610 RESID 138 (A): CA 54.910 54.910 53.037 1.873 RESID 138 (A): CB 19.327 19.327 17.462 1.865 RESID 138 (A): H 8.006 8.006 8.494 -0.488 RESID 139 (N): N 113.333 113.333 116.260 -2.927 RESID 139 (N): HA 4.453 4.453 4.345 0.108 RESID 139 (N): C 178.321 178.321 174.545 3.776 RESID 139 (N): CA 53.258 53.258 54.610 -1.352 RESID 139 (N): CB 39.189 39.189 38.567 0.622 RESID 139 (N): H 7.816 7.816 7.760 0.056 RESID 140 (N): N 122.304 122.304 116.462 5.842 RESID 140 (N): HA 4.091 4.091 4.979 -0.888 RESID 140 (N): C 176.004 176.004 174.763 1.241 RESID 140 (N): CA 54.250 54.250 52.338 1.912 RESID 140 (N): CB 40.114 40.114 40.361 -0.247 RESID 140 (N): H 7.583 7.583 8.077 -0.494 RESID 141 (A): N 121.529 121.529 125.015 -3.486 RESID 141 (A): HA 3.629 3.629 4.091 -0.462 RESID 141 (A): C 175.797 175.797 177.163 -1.366 RESID 141 (A): CA 54.391 54.391 53.140 1.251 RESID 141 (A): CB 20.390 20.390 18.708 1.682 RESID 141 (A): H 7.986 7.986 8.335 -0.349 RESID 142 (F): N 113.439 113.439 117.425 -3.986 RESID 142 (F): C 178.900 178.900 175.469 3.431 RESID 142 (F): CB 42.402 42.402 39.312 3.090 RESID 142 (F): H 8.092 8.092 7.379 0.713 RESID 143 (T): N 114.555 114.555 117.128 -2.573 RESID 143 (T): HA 5.039 5.039 4.306 0.733 RESID 143 (T): C 177.259 177.259 173.469 3.790 RESID 143 (T): CA 61.022 61.022 63.438 -2.416 RESID 143 (T): H 7.856 7.856 8.309 -0.453 RESID 144 (M): N 123.225 123.225 124.353 -1.128 RESID 144 (M): HA 4.861 4.861 4.822 0.039 RESID 144 (M): C 173.150 173.150 173.454 -0.304 RESID 144 (M): CA 53.809 53.809 51.017 2.792 RESID 144 (M): CB 37.419 37.419 32.629 4.790 RESID 144 (M): H 8.720 8.720 7.990 0.730 RESID 145 (P): HA 4.257 4.257 5.057 -0.800 RESID 145 (P): CA 63.520 63.520 62.620 0.900 RESID 145 (P): CB 33.585 33.585 32.182 1.403 RESID 146 (L): N 117.009 117.009 124.747 -7.738 RESID 146 (L): HA 4.333 4.333 4.617 -0.284 RESID 146 (L): C 174.470 174.470 175.217 -0.747 RESID 146 (L): CA 54.218 54.218 53.338 0.880 RESID 146 (L): CB 47.198 47.198 45.632 1.566 RESID 146 (L): H 7.300 7.300 7.848 -0.548 RESID 147 (H): N 128.727 128.727 123.322 5.405 RESID 147 (H): HA 4.703 4.703 5.146 -0.443 RESID 147 (H): C 175.525 175.525 174.240 1.285 RESID 147 (H): CA 56.550 56.550 54.880 1.670 RESID 147 (H): CB 33.193 33.193 32.581 0.612 RESID 147 (H): H 9.005 9.005 8.631 0.374 RESID 148 (M): N 127.504 127.504 121.082 6.422 RESID 148 (M): HA 5.093 5.093 5.065 0.028 RESID 148 (M): C 176.063 176.063 176.392 -0.329 RESID 148 (M): CA 55.102 55.102 53.958 1.144 RESID 148 (M): CB 37.754 37.754 35.565 2.189 RESID 148 (M): H 8.577 8.577 8.427 0.150 RESID 149 (T): N 117.214 117.214 115.080 2.134 RESID 149 (T): HA 4.442 4.442 5.053 -0.611 RESID 149 (T): C 175.611 175.611 173.211 2.400 RESID 149 (T): CA 62.210 62.210 61.859 0.351 RESID 149 (T): CB 71.462 71.462 70.242 1.220 RESID 149 (T): H 8.562 8.562 8.799 -0.237 RESID 150 (F): N 123.446 123.446 128.937 -5.491 RESID 150 (F): HA 4.763 4.763 5.077 -0.314 RESID 150 (F): C 173.281 173.281 173.728 -0.447 RESID 150 (F): CA 57.166 57.166 56.506 0.660 RESID 150 (F): CB 43.215 43.215 41.620 1.595 RESID 150 (F): H 8.063 8.063 9.090 -1.027 RESID 151 (W): N 124.626 124.626 124.869 -0.243 RESID 151 (W): HA 4.737 4.737 5.464 -0.727 RESID 151 (W): C 174.581 174.581 173.906 0.675 RESID 151 (W): CA 55.662 55.662 54.428 1.234 RESID 151 (W): CB 33.560 33.560 32.120 1.440 RESID 151 (W): H 8.705 8.705 8.234 0.471 RESID 152 (G): N 107.917 107.917 108.620 -0.703 RESID 152 (G): C 176.205 176.205 172.979 3.226 RESID 152 (G): CA 47.404 47.404 45.197 2.207 RESID 152 (G): H 8.056 8.056 8.506 -0.450 RESID 153 (K): N 121.060 121.060 120.482 0.578 RESID 153 (K): HA 4.399 4.399 4.193 0.206 RESID 153 (K): C 172.347 172.347 177.775 -5.428 RESID 153 (K): CA 55.953 55.953 57.283 -1.330 RESID 153 (K): CB 34.447 34.447 32.933 1.514 RESID 153 (K): H 8.806 8.806 8.555 0.251 RESID 154 (E): N 126.172 126.172 121.409 4.763 RESID 154 (E): HA 3.722 3.722 4.062 -0.340 RESID 154 (E): C 179.543 179.543 178.241 1.302 RESID 154 (E): CA 61.053 61.053 59.821 1.232 RESID 154 (E): CB 30.568 30.568 29.593 0.975 RESID 154 (E): H 9.110 9.110 9.128 -0.018 RESID 155 (E): N 116.044 116.044 119.377 -3.333 RESID 155 (E): HA 3.939 3.939 4.092 -0.153 RESID 155 (E): C 179.288 179.288 178.272 1.016 RESID 155 (E): CA 59.609 59.609 59.300 0.309 RESID 155 (E): CB 29.862 29.862 28.976 0.886 RESID 155 (E): H 9.054 9.054 8.782 0.272 RESID 156 (N): N 117.975 117.975 118.051 -0.076 RESID 156 (N): HA 4.861 4.861 4.664 0.197 RESID 156 (N): C 177.764 177.764 177.450 0.314 RESID 156 (N): CA 53.787 53.787 54.921 -1.134 RESID 156 (N): CB 41.140 41.140 37.943 3.197 RESID 156 (N): H 8.049 8.049 8.346 -0.297 RESID 157 (R): N 123.887 123.887 119.683 4.204 RESID 157 (R): HA 1.923 1.923 4.175 -2.252 RESID 157 (R): C 175.069 175.069 177.570 -2.501 RESID 157 (R): CA 61.298 61.298 59.885 1.413 RESID 157 (R): CB 32.175 32.175 29.876 2.299 RESID 157 (R): H 7.438 7.438 8.353 -0.915 RESID 158 (K): N 120.763 120.763 119.644 1.119 RESID 158 (K): HA 3.557 3.557 4.015 -0.458 RESID 158 (K): C 179.222 179.222 178.327 0.895 RESID 158 (K): CA 60.250 60.250 58.357 1.893 RESID 158 (K): CB 32.547 32.547 31.789 0.758 RESID 158 (K): H 8.281 8.281 7.540 0.741 RESID 159 (A): N 122.126 122.126 121.911 0.215 RESID 159 (A): HA 3.815 3.815 4.056 -0.241 RESID 159 (A): C 178.401 178.401 180.049 -1.648 RESID 159 (A): CA 55.847 55.847 55.034 0.813 RESID 159 (A): CB 19.474 19.474 18.138 1.336 RESID 159 (A): H 7.869 7.869 7.462 0.407 RESID 160 (V): N 118.843 118.843 117.379 1.464 RESID 160 (V): HA 3.027 3.027 3.466 -0.439 RESID 160 (V): C 182.541 182.541 177.963 4.578 RESID 160 (V): CA 68.174 68.174 66.338 1.837 RESID 160 (V): CB 32.228 32.228 31.567 0.661 RESID 160 (V): H 7.400 7.400 8.072 -0.672 RESID 161 (S): N 115.825 115.825 115.702 0.123 RESID 161 (S): HA 3.494 3.494 3.806 -0.312 RESID 161 (S): C 177.700 177.700 176.380 1.320 RESID 161 (S): CA 63.517 63.517 62.121 1.396 RESID 161 (S): CB 63.530 63.530 62.638 0.892 RESID 161 (S): H 7.781 7.781 7.419 0.362 RESID 162 (D): N 122.654 122.654 120.795 1.859 RESID 162 (D): HA 4.024 4.024 4.323 -0.299 RESID 162 (D): C 181.188 181.188 178.090 3.098 RESID 162 (D): CA 58.147 58.147 57.095 1.052 RESID 162 (D): CB 40.761 40.761 41.021 -0.260 RESID 162 (D): H 9.024 9.024 8.041 0.983 RESID 163 (Q): N 121.737 121.737 119.041 2.696 RESID 163 (Q): HA 3.917 3.917 4.096 -0.179 RESID 163 (Q): C 179.677 179.677 178.537 1.140 RESID 163 (Q): CA 58.897 58.897 58.450 0.447 RESID 163 (Q): CB 27.137 27.137 28.755 -1.618 RESID 163 (Q): H 7.306 7.306 7.481 -0.175 RESID 164 (L): N 118.164 118.164 120.891 -2.727 RESID 164 (L): HA 3.745 3.745 4.099 -0.354 RESID 164 (L): C 178.357 178.357 179.112 -0.755 RESID 164 (L): CA 59.308 59.308 57.765 1.543 RESID 164 (L): CB 41.517 41.517 41.830 -0.313 RESID 164 (L): H 7.537 7.537 8.060 -0.523 RESID 165 (K): N 122.529 122.529 117.913 4.616 RESID 165 (K): HA 3.908 3.908 3.973 -0.065 RESID 165 (K): C 180.698 180.698 177.833 2.865 RESID 165 (K): CA 60.571 60.571 58.850 1.720 RESID 165 (K): CB 33.353 33.353 32.030 1.323 RESID 165 (K): H 8.155 8.155 7.515 0.640 RESID 166 (K): N 121.075 121.075 117.917 3.158 RESID 166 (K): HA 3.667 3.667 3.969 -0.302 RESID 166 (K): C 181.334 181.334 178.509 2.825 RESID 166 (K): CA 59.706 59.706 58.514 1.192 RESID 166 (K): H 7.549 7.549 7.662 -0.113 RESID 167 (H): N 116.575 116.575 114.616 1.959 RESID 167 (H): HA 4.151 4.151 4.482 -0.331 RESID 167 (H): C 177.661 177.661 175.634 2.027 RESID 167 (H): CA 56.833 56.833 57.265 -0.432 RESID 167 (H): CB 33.847 33.847 30.562 3.285 RESID 167 (H): H 7.033 7.033 7.977 -0.944 RESID 168 (G): N 107.239 107.239 107.059 0.180 RESID 168 (G): C 174.754 174.754 173.938 0.816 RESID 168 (G): CA 46.379 46.379 45.508 0.871 RESID 168 (G): H 7.472 7.472 7.765 -0.293 RESID 169 (F): N 120.389 120.389 120.620 -0.231 RESID 169 (F): C 174.695 174.695 173.364 1.331 RESID 169 (F): CB 42.999 42.999 42.625 0.374 RESID 169 (F): H 7.674 7.674 7.394 0.280 RESID 170 (K): N 121.445 121.445 120.736 0.709 RESID 170 (K): HA 4.070 4.070 4.580 -0.510 RESID 170 (K): C 174.927 174.927 173.997 0.930 RESID 170 (K): CA 56.553 56.553 55.876 0.677 RESID 170 (K): CB 35.661 35.661 35.329 0.332 RESID 170 (K): H 8.062 8.062 8.431 -0.369 N HA C CA CB H RESID 52 (D): 1.899 -0.216 -0.113 -0.953 1.281 -0.326 RESID 53 (E): 3.365 -0.376 -0.914 -0.233 1.320 0.089 RESID 54 (E): 2.705 -0.219 -0.183 -1.319 0.598 0.235 RESID 55 (V): 8.728 -0.180 1.060 1.077 2.991 0.275 RESID 56 (D): 1.969 -0.173 0.674 0.338 0.855 0.523 RESID 57 (S): -4.766 -0.458 0.169 1.064 1.049 -0.676 RESID 58 (V): 0.605 -0.180 0.273 0.090 0.933 0.442 RESID 59 (L): -2.802 -1.490 2.148 0.221 1.088 -0.585 RESID 60 (F): -0.124 0.137 1.477 -3.619 -2.023 0.129 RESID 61 (G): -1.094 ----- -0.631 0.315 ----- -0.863 RESID 62 (S): 0.065 0.054 -1.218 0.217 2.095 0.084 RESID 63 (L): -0.074 -0.542 -0.516 1.714 3.639 0.195 RESID 64 (R): 7.805 -0.514 2.167 1.020 -2.033 -0.082 RESID 65 (G): 4.599 ----- 0.782 0.325 ----- -0.084 RESID 66 (H): -2.643 -0.098 0.284 2.606 3.587 -1.775 RESID 67 (V): -3.071 -0.048 0.118 0.279 0.400 0.669 RESID 68 (V): -4.606 0.714 -0.442 -2.767 4.395 0.508 RESID 69 (G): -0.916 ----- 0.060 0.657 ----- 0.520 RESID 70 (L): -5.714 -0.020 2.432 1.586 0.500 -1.036 RESID 71 (R): -1.380 -0.407 0.575 0.977 0.329 0.633 RESID 72 (Y): -2.752 -0.223 -0.800 -1.237 -0.626 -0.514 RESID 73 (Y): 3.509 -0.738 -0.341 -2.042 ----- -1.428 RESID 74 (T): -1.258 -0.100 1.149 -0.595 -0.510 0.149 RESID 75 (G): 0.449 ----- -0.701 1.728 ----- -0.990 RESID 76 (V): 5.168 0.088 1.212 -0.890 3.277 0.398 RESID 77 (V): -3.709 -0.177 -0.939 0.520 1.280 0.193 RESID 78 (N): -2.725 -0.157 -1.823 -1.152 1.887 -1.049 RESID 79 (N): -1.805 -0.639 2.392 0.053 0.700 -0.779 RESID 80 (N): 4.834 -0.933 -0.233 3.790 0.069 0.715 RESID 81 (E): -2.140 -0.206 0.970 -0.146 2.978 -0.439 RESID 82 (M): -2.521 0.041 1.114 1.750 0.516 -0.601 RESID 83 (V): -4.443 -0.813 0.853 0.997 -0.923 -0.728 RESID 84 (A): 4.086 -0.373 1.285 0.162 0.553 0.145 RESID 85 (L): -0.884 0.266 1.363 -0.626 1.549 -0.374 RESID 86 (Q): -0.916 -0.256 1.454 0.927 1.257 0.203 RESID 87 (R): 2.790 ----- 1.295 ----- -0.558 0.997 RESID 88 (D): -7.392 0.302 ----- -2.400 1.062 -0.301 RESID 89 (P): ----- 0.187 0.637 0.245 0.915 ----- RESID 90 (N): -1.318 -0.140 -0.443 -1.544 1.170 -0.810 RESID 91 (N): 6.752 -0.857 ----- 2.647 0.990 -0.784 RESID 92 (P): ----- -0.515 1.400 0.718 0.373 ----- RESID 93 (Y): 1.368 -0.785 1.584 1.896 0.735 0.090 RESID 94 (D): -2.167 -0.767 -0.005 0.715 1.875 -0.765 RESID 95 (K): 6.050 -0.063 1.436 0.187 -0.042 0.079 RESID 96 (N): 2.025 -0.440 -1.106 -0.405 1.282 -0.375 RESID 97 (A): -4.946 -1.077 ----- 2.732 1.925 -0.320 RESID 98 (I): -0.033 -0.420 2.175 2.228 1.417 1.093 RESID 99 (K): 0.088 -0.852 1.419 2.524 -0.663 0.142 RESID 100 (V): -6.145 -0.486 0.648 0.927 ----- -0.798 RESID 101 (N): -0.230 -0.550 1.562 -0.380 -0.244 0.379 RESID 102 (N): -2.467 -0.433 1.181 -0.339 0.738 -0.429 RESID 103 (V): 3.891 -0.322 0.296 0.577 1.294 0.780 RESID 104 (N): -0.760 -0.103 -0.261 -0.071 1.042 -1.030 RESID 105 (G): 0.461 ----- 0.752 1.323 ----- -0.139 RESID 106 (N): -0.037 -0.250 0.970 0.354 1.275 -0.675 RESID 107 (Q): 2.737 0.033 1.241 2.234 ----- -0.071 RESID 108 (V): 2.278 -0.401 -0.360 -1.844 2.526 0.940 RESID 109 (G): -2.714 ----- 2.405 1.432 ----- -0.965 RESID 110 (H): 5.054 0.128 2.074 3.047 1.848 0.649 RESID 111 (L): -5.292 -0.410 2.011 2.319 0.947 0.241 RESID 112 (K): -0.688 -0.268 -0.024 1.573 2.480 -0.640 RESID 113 (K): 2.001 -0.277 1.017 2.840 0.941 0.700 RESID 114 (E): 4.109 0.127 1.623 3.206 0.479 1.071 RESID 115 (L): 1.717 -0.307 1.088 1.337 1.753 -0.364 RESID 116 (A): 2.602 -0.474 0.243 2.087 0.233 -0.291 RESID 117 (G): -3.066 ----- 5.011 1.068 ----- -0.002 RESID 118 (A): -1.045 0.021 -3.555 0.492 2.440 -0.515 RESID 119 (L): -3.731 -0.386 0.581 0.720 1.986 0.253 RESID 120 (A): 2.884 -0.602 0.845 3.556 -0.864 0.500 RESID 121 (Y): -2.572 -0.354 1.612 0.189 2.472 0.212 RESID 122 (I): -1.146 -0.430 1.906 0.661 1.648 -0.840 RESID 123 (M): -0.852 -0.161 ----- 1.577 ----- -0.077 RESID 124 (D): 3.569 -0.291 0.711 1.332 -0.903 1.019 RESID 125 (N): -1.654 -0.030 3.054 0.665 0.832 -0.982 RESID 126 (K): 2.369 -0.270 -3.349 1.237 0.591 -0.145 RESID 127 (L): -1.584 -0.108 0.874 -0.370 2.412 0.255 RESID 128 (A): 3.263 0.323 3.099 0.566 2.690 -0.203 RESID 129 (Q): 4.381 -0.271 2.286 2.423 0.812 1.707 RESID 130 (I): -0.224 -0.162 0.559 0.863 2.113 -0.360 RESID 131 (E): 0.179 -0.080 0.347 -0.960 ----- -0.014 RESID 132 (G): 3.311 ----- 4.080 0.955 ----- 0.627 RESID 133 (V): 3.218 -0.152 -1.744 -1.496 1.401 -0.581 RESID 134 (V): 0.572 -0.525 0.939 0.962 ----- -0.988 RESID 135 (P): ----- -0.593 ----- 0.781 0.566 ----- RESID 136 (F): -3.318 -0.253 -0.328 -1.753 0.189 -1.350 RESID 137 (G): -1.605 ----- 0.365 1.498 ----- 0.718 RESID 138 (A): 2.586 -0.394 -0.610 1.873 1.865 -0.488 RESID 139 (N): -2.927 0.108 3.776 -1.352 0.622 0.056 RESID 140 (N): 5.842 -0.888 1.241 1.912 -0.247 -0.494 RESID 141 (A): -3.486 -0.462 -1.366 1.251 1.682 -0.349 RESID 142 (F): -3.986 ----- 3.431 ----- 3.090 0.713 RESID 143 (T): -2.573 0.733 3.790 -2.416 ----- -0.453 RESID 144 (M): -1.128 0.039 -0.304 2.792 4.790 0.730 RESID 145 (P): ----- -0.800 ----- 0.900 1.403 ----- RESID 146 (L): -7.738 -0.284 -0.747 0.880 1.566 -0.548 RESID 147 (H): 5.405 -0.443 1.285 1.670 0.612 0.374 RESID 148 (M): 6.422 0.028 -0.329 1.144 2.189 0.150 RESID 149 (T): 2.134 -0.611 2.400 0.351 1.220 -0.237 RESID 150 (F): -5.491 -0.314 -0.447 0.660 1.595 -1.027 RESID 151 (W): -0.243 -0.727 0.675 1.234 1.440 0.471 RESID 152 (G): -0.703 ----- 3.226 2.207 ----- -0.450 RESID 153 (K): 0.578 0.206 -5.428 -1.330 1.514 0.251 RESID 154 (E): 4.763 -0.340 1.302 1.232 0.975 -0.018 RESID 155 (E): -3.333 -0.153 1.016 0.309 0.886 0.272 RESID 156 (N): -0.076 0.197 0.314 -1.134 3.197 -0.297 RESID 157 (R): 4.204 -2.252 -2.501 1.413 2.299 -0.915 RESID 158 (K): 1.119 -0.458 0.895 1.893 0.758 0.741 RESID 159 (A): 0.215 -0.241 -1.648 0.813 1.336 0.407 RESID 160 (V): 1.464 -0.439 4.578 1.837 0.661 -0.672 RESID 161 (S): 0.123 -0.312 1.320 1.396 0.892 0.362 RESID 162 (D): 1.859 -0.299 3.098 1.052 -0.260 0.983 RESID 163 (Q): 2.696 -0.179 1.140 0.447 -1.618 -0.175 RESID 164 (L): -2.727 -0.354 -0.755 1.543 -0.313 -0.523 RESID 165 (K): 4.616 -0.065 2.865 1.720 1.323 0.640 RESID 166 (K): 3.158 -0.302 2.825 1.192 ----- -0.113 RESID 167 (H): 1.959 -0.331 2.027 -0.432 3.285 -0.944 RESID 168 (G): 0.180 ----- 0.816 0.871 ----- -0.293 RESID 169 (F): -0.231 ----- 1.331 ----- 0.374 0.280 RESID 170 (K): 0.709 -0.510 0.930 0.677 0.332 -0.369 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 115 Average Difference: -0.239 +/- 3.330 ppm DATA CS_STAT_INFO HA RMS: 0.524 ppm Count: 128 Average Difference: 0.301 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.767 ppm Count: 114 Average Difference: -0.761 +/- 1.601 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 117 Average Difference: -0.657 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.691 ppm Count: 101 Average Difference: -1.155 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 115 Average Difference: 0.091 +/- 0.633 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.573 -0.441 RESID 51 (S): C 175.388 175.388 175.156 0.232 RESID 51 (S): CA 59.546 59.546 59.998 -0.452 RESID 51 (S): CB 64.627 64.627 62.991 1.636 RESID 52 (D): N 122.751 122.751 120.864 1.887 RESID 52 (D): HA 4.228 4.228 4.548 -0.320 RESID 52 (D): C 177.122 177.122 178.011 -0.889 RESID 52 (D): CA 55.747 55.747 56.797 -1.050 RESID 52 (D): CB 41.668 41.668 40.732 0.936 RESID 52 (D): H 8.271 8.271 8.538 -0.267 RESID 53 (E): N 120.650 120.650 119.379 1.271 RESID 53 (E): HA 3.915 3.915 4.200 -0.285 RESID 53 (E): C 177.380 177.380 178.012 -0.632 RESID 53 (E): CA 57.670 57.670 58.674 -1.004 RESID 53 (E): CB 31.096 31.096 29.838 1.258 RESID 53 (E): H 7.911 7.911 7.861 0.050 RESID 54 (E): N 122.537 122.537 118.438 4.099 RESID 54 (E): HA 3.982 3.982 4.273 -0.291 RESID 54 (E): C 177.364 177.364 176.770 0.594 RESID 54 (E): CA 57.235 57.235 56.552 0.683 RESID 54 (E): CB 30.913 30.913 28.694 2.219 RESID 54 (E): H 7.938 7.938 7.525 0.413 RESID 55 (V): N 121.421 121.421 113.394 8.027 RESID 55 (V): HA 3.820 3.820 3.988 -0.168 RESID 55 (V): C 176.642 176.642 175.947 0.695 RESID 55 (V): CA 63.079 63.079 63.702 -0.623 RESID 55 (V): CB 33.839 33.839 31.925 1.914 RESID 55 (V): H 7.773 7.773 7.333 0.440 RESID 56 (D): N 124.256 124.256 122.280 1.976 RESID 56 (D): HA 4.321 4.321 4.772 -0.451 RESID 56 (D): C 176.628 176.628 175.277 1.351 RESID 56 (D): CA 55.306 55.306 54.641 0.665 RESID 56 (D): CB 41.796 41.796 42.025 -0.229 RESID 56 (D): H 8.109 8.109 7.603 0.506 RESID 57 (S): N 116.602 116.602 118.649 -2.047 RESID 57 (S): HA 4.171 4.171 4.457 -0.286 RESID 57 (S): C 174.493 174.493 174.191 0.302 RESID 57 (S): CA 59.127 59.127 58.931 0.196 RESID 57 (S): CB 65.240 65.240 63.210 2.030 RESID 57 (S): H 7.650 7.650 8.519 -0.869 RESID 58 (V): N 121.062 121.062 121.899 -0.837 RESID 58 (V): HA 4.343 4.343 4.581 -0.238 RESID 58 (V): C 175.102 175.102 175.431 -0.329 RESID 58 (V): CA 60.699 60.699 59.926 0.773 RESID 58 (V): CB 35.738 35.738 34.143 1.595 RESID 58 (V): H 9.140 9.140 7.762 1.378 RESID 59 (L): N 124.289 124.289 123.829 0.460 RESID 59 (L): HA 3.208 3.208 4.484 -1.276 RESID 59 (L): C 178.716 178.716 176.310 2.406 RESID 59 (L): CA 55.431 55.431 54.829 0.602 RESID 59 (L): CB 42.527 42.527 41.383 1.144 RESID 59 (L): H 7.899 7.899 8.383 -0.484 RESID 60 (F): N 127.867 127.867 127.521 0.346 RESID 60 (F): HA 4.621 4.621 4.371 0.250 RESID 60 (F): C 177.138 177.138 175.204 1.934 RESID 60 (F): CA 55.668 55.668 58.316 -2.648 RESID 60 (F): CB 38.542 38.542 39.976 -1.434 RESID 60 (F): H 8.895 8.895 8.313 0.582 RESID 61 (G): N 104.204 104.204 105.427 -1.223 RESID 61 (G): C 171.354 171.354 171.964 -0.610 RESID 61 (G): CA 45.147 45.147 44.583 0.564 RESID 61 (G): H 6.803 6.803 7.287 -0.484 RESID 62 (S): N 115.283 115.283 115.093 0.190 RESID 62 (S): HA 5.415 5.415 5.184 0.231 RESID 62 (S): C 172.742 172.742 173.491 -0.749 RESID 62 (S): CA 57.782 57.782 57.327 0.455 RESID 62 (S): CB 68.090 68.090 65.906 2.184 RESID 62 (S): H 8.545 8.545 8.369 0.176 RESID 63 (L): N 120.955 120.955 120.286 0.669 RESID 63 (L): HA 4.320 4.320 4.969 -0.649 RESID 63 (L): C 175.455 175.455 175.763 -0.308 RESID 63 (L): CA 55.175 55.175 53.498 1.677 RESID 63 (L): CB 48.522 48.522 45.002 3.520 RESID 63 (L): H 8.641 8.641 8.196 0.445 RESID 64 (R): N 125.221 125.221 118.285 6.936 RESID 64 (R): HA 4.725 4.725 5.481 -0.756 RESID 64 (R): C 176.629 176.629 174.558 2.071 RESID 64 (R): CA 55.584 55.584 54.502 1.082 RESID 64 (R): CB 31.603 31.603 33.601 -1.998 RESID 64 (R): H 8.289 8.289 8.487 -0.198 RESID 65 (G): N 112.442 112.442 107.190 5.252 RESID 65 (G): C 172.784 172.784 172.242 0.542 RESID 65 (G): CA 45.566 45.566 45.515 0.051 RESID 65 (G): H 8.540 8.540 8.093 0.447 RESID 66 (H): N 117.440 117.440 119.002 -1.562 RESID 66 (H): HA 4.984 4.984 5.367 -0.383 RESID 66 (H): C 174.571 174.571 174.349 0.222 RESID 66 (H): CA 57.791 57.791 55.376 2.415 RESID 66 (H): CB 35.851 35.851 32.507 3.344 RESID 66 (H): H 6.699 6.699 8.531 -1.832 RESID 67 (V): N 124.082 124.082 124.599 -0.517 RESID 67 (V): HA 4.080 4.080 4.206 -0.126 RESID 67 (V): C 175.991 175.991 176.212 -0.221 RESID 67 (V): CA 62.350 62.350 61.221 1.129 RESID 67 (V): CB 32.894 32.894 31.985 0.909 RESID 67 (V): H 9.347 9.347 8.428 0.919 RESID 68 (V): N 119.330 119.330 124.111 -4.781 RESID 68 (V): HA 4.983 4.983 4.366 0.617 RESID 68 (V): C 176.940 176.940 177.475 -0.535 RESID 68 (V): CA 60.095 60.095 63.181 -3.086 RESID 68 (V): CB 35.866 35.866 31.427 4.439 RESID 68 (V): H 9.187 9.187 8.763 0.424 RESID 69 (G): N 108.799 108.799 109.431 -0.632 RESID 69 (G): C 176.080 176.080 175.882 0.198 RESID 69 (G): CA 47.754 47.754 47.015 0.739 RESID 69 (G): H 9.160 9.160 8.051 1.109 RESID 70 (L): N 115.170 115.170 121.241 -6.071 RESID 70 (L): HA 4.096 4.096 4.007 0.089 RESID 70 (L): C 180.919 180.919 178.538 2.381 RESID 70 (L): CA 58.104 58.104 56.621 1.483 RESID 70 (L): CB 41.908 41.908 41.453 0.455 RESID 70 (L): H 6.761 6.761 7.718 -0.957 RESID 71 (R): N 114.239 114.239 115.516 -1.277 RESID 71 (R): HA 3.749 3.749 4.113 -0.364 RESID 71 (R): C 177.953 177.953 177.178 0.775 RESID 71 (R): CA 58.113 58.113 57.283 0.830 RESID 71 (R): CB 30.068 30.068 29.521 0.547 RESID 71 (R): H 8.167 8.167 7.529 0.638 RESID 72 (Y): N 119.348 119.348 121.596 -2.248 RESID 72 (Y): HA 3.815 3.815 4.235 -0.420 RESID 72 (Y): C 174.749 174.749 175.680 -0.931 RESID 72 (Y): CA 58.814 58.814 61.035 -2.221 RESID 72 (Y): CB 37.817 37.817 39.005 -1.188 RESID 72 (Y): H 7.333 7.333 7.847 -0.514 RESID 73 (Y): N 117.827 117.827 116.465 1.362 RESID 73 (Y): HA 3.769 3.769 4.396 -0.627 RESID 73 (Y): C 176.716 176.716 176.644 0.072 RESID 73 (Y): CA 57.384 57.384 59.575 -2.191 RESID 73 (Y): H 6.986 6.986 8.516 -1.530 RESID 74 (T): N 108.253 108.253 110.456 -2.203 RESID 74 (T): HA 4.339 4.339 4.337 0.002 RESID 74 (T): C 177.109 177.109 175.774 1.335 RESID 74 (T): CA 61.869 61.869 62.363 -0.494 RESID 74 (T): CB 70.817 70.817 71.416 -0.599 RESID 74 (T): H 8.350 8.350 8.278 0.072 RESID 75 (G): N 111.655 111.655 111.837 -0.182 RESID 75 (G): C 173.903 173.903 173.848 0.055 RESID 75 (G): CA 47.066 47.066 45.555 1.511 RESID 75 (G): H 7.589 7.589 8.752 -1.163 RESID 76 (V): N 122.677 122.677 115.726 6.951 RESID 76 (V): HA 4.159 4.159 5.120 -0.961 RESID 76 (V): C 176.771 176.771 175.020 1.751 RESID 76 (V): CA 61.795 61.795 60.505 1.290 RESID 76 (V): CB 35.413 35.413 34.528 0.885 RESID 76 (V): H 7.683 7.683 7.288 0.395 RESID 77 (V): N 123.680 123.680 120.112 3.568 RESID 77 (V): HA 4.057 4.057 4.472 -0.415 RESID 77 (V): C 173.920 173.920 174.447 -0.527 RESID 77 (V): CA 61.073 61.073 58.937 2.136 RESID 77 (V): CB 36.582 36.582 34.067 2.515 RESID 77 (V): H 8.470 8.470 7.949 0.521 RESID 78 (N): N 121.071 121.071 118.306 2.765 RESID 78 (N): HA 4.510 4.510 4.658 -0.148 RESID 78 (N): C 174.637 174.637 176.872 -2.235 RESID 78 (N): CA 52.136 52.136 53.389 -1.253 RESID 78 (N): CB 42.117 42.117 40.299 1.818 RESID 78 (N): H 7.519 7.519 8.520 -1.001 RESID 79 (N): N 117.674 117.674 119.669 -1.995 RESID 79 (N): HA 3.785 3.785 4.406 -0.621 RESID 79 (N): C 177.430 177.430 174.994 2.436 RESID 79 (N): CA 55.865 55.865 56.035 -0.170 RESID 79 (N): CB 39.073 39.073 38.424 0.649 RESID 79 (N): H 8.069 8.069 8.825 -0.756 RESID 80 (N): N 117.097 117.097 113.615 3.482 RESID 80 (N): HA 3.835 3.835 4.781 -0.946 RESID 80 (N): C 174.497 174.497 174.869 -0.372 RESID 80 (N): CA 55.890 55.890 51.952 3.938 RESID 80 (N): CB 38.364 38.364 37.932 0.432 RESID 80 (N): H 8.810 8.810 8.073 0.737 RESID 81 (E): N 120.093 120.093 121.914 -1.821 RESID 81 (E): HA 4.056 4.056 4.155 -0.099 RESID 81 (E): C 176.013 176.013 175.089 0.924 RESID 81 (E): CA 56.903 56.903 57.446 -0.542 RESID 81 (E): CB 33.459 33.459 30.453 3.006 RESID 81 (E): H 7.224 7.224 7.673 -0.449 RESID 82 (M): N 121.855 121.855 124.944 -3.089 RESID 82 (M): HA 4.633 4.633 4.654 -0.021 RESID 82 (M): C 176.181 176.181 174.814 1.367 RESID 82 (M): CA 56.515 56.515 54.349 2.166 RESID 82 (M): CB 34.397 34.397 33.488 0.909 RESID 82 (M): H 7.834 7.834 8.382 -0.548 RESID 83 (V): N 112.666 112.666 118.082 -5.416 RESID 83 (V): HA 4.241 4.241 5.004 -0.763 RESID 83 (V): C 174.847 174.847 174.338 0.509 RESID 83 (V): CA 59.792 59.792 58.703 1.089 RESID 83 (V): CB 34.747 34.747 34.709 0.038 RESID 83 (V): H 7.395 7.395 7.952 -0.557 RESID 84 (A): N 124.024 124.024 119.429 4.595 RESID 84 (A): HA 4.393 4.393 4.663 -0.270 RESID 84 (A): C 176.681 176.681 175.439 1.242 RESID 84 (A): CA 51.363 51.363 51.417 -0.054 RESID 84 (A): CB 22.694 22.694 21.942 0.752 RESID 84 (A): H 8.571 8.571 8.227 0.344 RESID 85 (L): N 122.948 122.948 124.801 -1.853 RESID 85 (L): HA 4.695 4.695 4.673 0.022 RESID 85 (L): C 177.702 177.702 176.686 1.016 RESID 85 (L): CA 54.511 54.511 55.283 -0.772 RESID 85 (L): CB 43.062 43.062 41.759 1.303 RESID 85 (L): H 8.109 8.109 8.378 -0.269 RESID 86 (Q): N 124.316 124.316 124.921 -0.605 RESID 86 (Q): HA 4.345 4.345 4.630 -0.285 RESID 86 (Q): C 176.050 176.050 173.995 2.055 RESID 86 (Q): CA 55.028 55.028 53.585 1.443 RESID 86 (Q): CB 33.859 33.859 32.869 0.990 RESID 86 (Q): H 8.483 8.483 8.439 0.044 RESID 87 (R): N 130.047 130.047 124.460 5.587 RESID 87 (R): C 177.068 177.068 175.960 1.108 RESID 87 (R): CB 30.030 30.030 31.219 -1.189 RESID 87 (R): H 9.130 9.130 8.567 0.563 RESID 88 (D): N 119.223 119.223 119.850 -0.627 RESID 88 (D): HA 4.908 4.908 4.708 0.200 RESID 88 (D): CA 51.677 51.677 52.605 -0.928 RESID 88 (D): CB 43.123 43.123 42.084 1.039 RESID 88 (D): H 7.849 7.849 8.167 -0.318 RESID 89 (P): HA 4.579 4.579 4.314 0.265 RESID 89 (P): C 177.589 177.589 177.223 0.366 RESID 89 (P): CA 64.305 64.305 64.203 0.102 RESID 89 (P): CB 33.195 33.195 32.008 1.188 RESID 90 (N): N 116.029 116.029 116.939 -0.910 RESID 90 (N): HA 4.446 4.446 4.667 -0.221 RESID 90 (N): C 175.263 175.263 175.366 -0.103 RESID 90 (N): CA 53.252 53.252 53.604 -0.352 RESID 90 (N): CB 39.789 39.789 39.440 0.349 RESID 90 (N): H 7.583 7.583 7.997 -0.414 RESID 91 (N): N 125.053 125.053 118.938 6.115 RESID 91 (N): HA 4.296 4.296 5.112 -0.816 RESID 91 (N): CA 53.608 53.608 51.288 2.320 RESID 91 (N): CB 40.183 40.183 39.670 0.513 RESID 91 (N): H 7.068 7.068 7.718 -0.650 RESID 92 (P): HA 3.773 3.773 4.241 -0.468 RESID 92 (P): C 177.564 177.564 176.858 0.706 RESID 92 (P): CA 64.860 64.860 64.743 0.117 RESID 92 (P): CB 32.377 32.377 32.046 0.331 RESID 93 (Y): N 117.807 117.807 116.950 0.857 RESID 93 (Y): HA 3.776 3.776 4.425 -0.649 RESID 93 (Y): C 176.938 176.938 176.380 0.558 RESID 93 (Y): CA 59.903 59.903 59.213 0.690 RESID 93 (Y): CB 39.108 39.108 37.873 1.235 RESID 93 (Y): H 7.920 7.920 8.047 -0.127 RESID 94 (D): N 118.032 118.032 121.307 -3.275 RESID 94 (D): HA 4.189 4.189 4.933 -0.744 RESID 94 (D): C 176.160 176.160 176.543 -0.383 RESID 94 (D): CA 54.581 54.581 53.961 0.620 RESID 94 (D): CB 43.096 43.096 38.986 4.110 RESID 94 (D): H 6.995 6.995 8.791 -1.796 RESID 95 (K): N 127.518 127.518 120.514 7.004 RESID 95 (K): HA 3.945 3.945 4.029 -0.084 RESID 95 (K): C 178.263 178.263 176.760 1.503 RESID 95 (K): CA 59.082 59.082 58.166 0.916 RESID 95 (K): CB 32.387 32.387 32.284 0.103 RESID 95 (K): H 8.470 8.470 7.671 0.799 RESID 96 (N): N 119.054 119.054 116.684 2.370 RESID 96 (N): HA 4.052 4.052 4.412 -0.360 RESID 96 (N): C 173.562 173.562 174.993 -1.431 RESID 96 (N): CA 54.105 54.105 54.399 -0.294 RESID 96 (N): CB 39.195 39.195 38.059 1.136 RESID 96 (N): H 7.986 7.986 8.295 -0.309 RESID 97 (A): N 117.654 117.654 123.202 -5.548 RESID 97 (A): HA 3.356 3.356 4.329 -0.973 RESID 97 (A): CA 54.662 54.662 51.667 2.995 RESID 97 (A): CB 20.741 20.741 19.086 1.655 RESID 97 (A): H 6.777 6.777 7.257 -0.480 RESID 98 (I): N 125.202 125.202 125.422 -0.220 RESID 98 (I): HA 3.990 3.990 4.264 -0.274 RESID 98 (I): C 176.276 176.276 174.513 1.763 RESID 98 (I): CA 62.549 62.549 60.181 2.368 RESID 98 (I): CB 42.934 42.934 40.372 2.562 RESID 98 (I): H 8.960 8.960 8.209 0.751 RESID 99 (K): N 127.266 127.266 126.619 0.647 RESID 99 (K): HA 3.841 3.841 4.720 -0.879 RESID 99 (K): C 175.982 175.982 174.501 1.481 RESID 99 (K): CA 57.388 57.388 54.654 2.734 RESID 99 (K): CB 35.213 35.213 34.990 0.223 RESID 99 (K): H 8.929 8.929 8.609 0.320 RESID 100 (V): N 120.680 120.680 121.044 -0.364 RESID 100 (V): HA 4.158 4.158 4.688 -0.530 RESID 100 (V): C 174.786 174.786 173.652 1.134 RESID 100 (V): CA 61.814 61.814 59.995 1.819 RESID 100 (V): H 7.363 7.363 8.205 -0.842 RESID 101 (N): N 127.192 127.192 128.126 -0.934 RESID 101 (N): HA 5.074 5.074 5.689 -0.615 RESID 101 (N): C 175.753 175.753 174.821 0.932 RESID 101 (N): CA 51.448 51.448 52.265 -0.817 RESID 101 (N): CB 42.130 42.130 41.270 0.860 RESID 101 (N): H 8.997 8.997 8.678 0.319 RESID 102 (N): N 118.027 118.027 121.489 -3.462 RESID 102 (N): HA 4.561 4.561 4.899 -0.338 RESID 102 (N): C 178.869 178.869 176.891 1.978 RESID 102 (N): CA 51.909 51.909 52.282 -0.373 RESID 102 (N): CB 40.117 40.117 39.382 0.735 RESID 102 (N): H 8.255 8.255 8.693 -0.438 RESID 103 (V): N 118.129 118.129 119.774 -1.645 RESID 103 (V): HA 3.511 3.511 3.833 -0.322 RESID 103 (V): C 176.966 176.966 176.771 0.195 RESID 103 (V): CA 65.684 65.684 64.434 1.250 RESID 103 (V): CB 32.615 32.615 31.162 1.453 RESID 103 (V): H 8.851 8.851 8.309 0.542 RESID 104 (N): N 117.864 117.864 117.030 0.834 RESID 104 (N): HA 4.495 4.495 4.605 -0.110 RESID 104 (N): C 176.162 176.162 176.097 0.065 RESID 104 (N): CA 54.139 54.139 53.613 0.526 RESID 104 (N): CB 40.167 40.167 38.951 1.216 RESID 104 (N): H 7.146 7.146 8.241 -1.095 RESID 105 (G): N 108.029 108.029 107.556 0.473 RESID 105 (G): C 174.349 174.349 174.013 0.336 RESID 105 (G): CA 46.019 46.019 44.988 1.031 RESID 105 (G): H 7.867 7.867 7.932 -0.065 RESID 106 (N): N 119.971 119.971 119.542 0.429 RESID 106 (N): HA 4.462 4.462 4.643 -0.181 RESID 106 (N): C 175.720 175.720 174.802 0.918 RESID 106 (N): CA 53.233 53.233 52.556 0.677 RESID 106 (N): CB 40.755 40.755 39.426 1.329 RESID 106 (N): H 7.658 7.658 8.139 -0.481 RESID 107 (Q): N 127.295 127.295 123.776 3.519 RESID 107 (Q): HA 4.348 4.348 4.444 -0.096 RESID 107 (Q): C 176.582 176.582 175.227 1.355 RESID 107 (Q): CA 59.013 59.013 56.298 2.715 RESID 107 (Q): H 8.649 8.649 8.567 0.082 RESID 108 (V): N 126.515 126.515 123.153 3.362 RESID 108 (V): HA 3.583 3.583 4.081 -0.498 RESID 108 (V): C 175.869 175.869 175.789 0.080 RESID 108 (V): CA 63.154 63.154 64.241 -1.087 RESID 108 (V): CB 35.043 35.043 32.558 2.485 RESID 108 (V): H 9.197 9.197 8.212 0.985 RESID 109 (G): N 101.297 101.297 102.412 -1.115 RESID 109 (G): C 173.935 173.935 171.428 2.507 RESID 109 (G): CA 46.807 46.807 45.295 1.512 RESID 109 (G): H 6.612 6.612 7.400 -0.788 RESID 110 (H): N 124.572 124.572 115.200 9.372 RESID 110 (H): HA 5.064 5.064 4.716 0.348 RESID 110 (H): C 175.634 175.634 173.262 2.372 RESID 110 (H): CA 58.135 58.135 54.654 3.481 RESID 110 (H): CB 34.416 34.416 32.416 2.000 RESID 110 (H): H 8.994 8.994 7.855 1.139 RESID 111 (L): N 120.339 120.339 120.931 -0.592 RESID 111 (L): HA 3.913 3.913 4.453 -0.540 RESID 111 (L): C 177.827 177.827 177.504 0.323 RESID 111 (L): CA 56.961 56.961 54.397 2.564 RESID 111 (L): CB 44.168 44.168 42.801 1.367 RESID 111 (L): H 8.254 8.254 8.289 -0.035 RESID 112 (K): N 123.707 123.707 120.259 3.448 RESID 112 (K): HA 3.965 3.965 4.330 -0.364 RESID 112 (K): C 177.859 177.859 178.086 -0.227 RESID 112 (K): CA 58.483 58.483 56.217 2.267 RESID 112 (K): CB 35.050 35.050 32.941 2.109 RESID 112 (K): H 7.769 7.769 8.381 -0.612 RESID 113 (K): N 128.398 128.398 124.845 3.553 RESID 113 (K): HA 3.652 3.652 3.925 -0.273 RESID 113 (K): C 179.448 179.448 178.706 0.742 RESID 113 (K): CA 62.054 62.054 59.059 2.995 RESID 113 (K): CB 32.900 32.900 32.129 0.771 RESID 113 (K): H 9.618 9.618 8.876 0.742 RESID 114 (E): N 122.800 122.800 119.535 3.265 RESID 114 (E): HA 3.895 3.895 4.034 -0.139 RESID 114 (E): C 179.646 179.646 177.657 1.989 RESID 114 (E): CA 61.868 61.868 58.967 2.901 RESID 114 (E): CB 29.505 29.505 29.004 0.501 RESID 114 (E): H 9.504 9.504 8.439 1.065 RESID 115 (L): N 120.459 120.459 119.315 1.144 RESID 115 (L): HA 3.840 3.840 4.367 -0.527 RESID 115 (L): C 180.220 180.220 179.173 1.047 RESID 115 (L): CA 57.391 57.391 56.737 0.654 RESID 115 (L): CB 42.800 42.800 41.608 1.192 RESID 115 (L): H 6.999 6.999 7.444 -0.445 RESID 116 (A): N 124.933 124.933 120.824 4.109 RESID 116 (A): HA 3.564 3.564 3.970 -0.406 RESID 116 (A): C 179.793 179.793 179.181 0.612 RESID 116 (A): CA 56.887 56.887 54.432 2.455 RESID 116 (A): CB 18.256 18.256 18.160 0.096 RESID 116 (A): H 8.268 8.268 8.664 -0.396 RESID 117 (G): N 102.618 102.618 106.029 -3.411 RESID 117 (G): C 179.378 179.378 174.972 4.406 RESID 117 (G): CA 47.648 47.648 46.482 1.166 RESID 117 (G): H 7.850 7.850 7.851 -0.001 RESID 118 (A): N 121.834 121.834 123.089 -1.255 RESID 118 (A): HA 3.347 3.347 4.116 -0.769 RESID 118 (A): C 175.710 175.710 179.196 -3.486 RESID 118 (A): CA 53.830 53.830 53.901 -0.071 RESID 118 (A): CB 21.351 21.351 18.966 2.385 RESID 118 (A): H 6.711 6.711 7.185 -0.474 RESID 119 (L): N 115.513 115.513 119.169 -3.656 RESID 119 (L): HA 3.689 3.689 3.999 -0.310 RESID 119 (L): C 179.403 179.403 179.058 0.345 RESID 119 (L): CA 57.867 57.867 56.232 1.635 RESID 119 (L): CB 43.403 43.403 39.993 3.409 RESID 119 (L): H 7.751 7.751 7.603 0.148 RESID 120 (A): N 126.169 126.169 123.001 3.168 RESID 120 (A): HA 3.396 3.396 3.896 -0.500 RESID 120 (A): C 180.028 180.028 179.918 0.110 RESID 120 (A): CA 58.470 58.470 54.961 3.509 RESID 120 (A): CB 17.311 17.311 18.044 -0.733 RESID 120 (A): H 8.677 8.677 8.058 0.619 RESID 121 (Y): N 117.202 117.202 116.759 0.443 RESID 121 (Y): HA 3.804 3.804 4.200 -0.396 RESID 121 (Y): C 179.190 179.190 178.275 0.915 RESID 121 (Y): CA 62.446 62.446 61.723 0.723 RESID 121 (Y): CB 41.175 41.175 37.729 3.446 RESID 121 (Y): H 7.814 7.814 7.523 0.291 RESID 122 (I): N 118.376 118.376 119.322 -0.946 RESID 122 (I): HA 3.221 3.221 3.754 -0.533 RESID 122 (I): C 179.567 179.567 177.568 1.999 RESID 122 (I): CA 65.709 65.709 64.013 1.696 RESID 122 (I): CB 39.364 39.364 37.531 1.833 RESID 122 (I): H 6.700 6.700 7.252 -0.552 RESID 123 (M): N 118.715 118.715 118.624 0.091 RESID 123 (M): HA 3.930 3.930 4.162 -0.232 RESID 123 (M): CA 60.578 60.578 59.212 1.366 RESID 123 (M): H 7.875 7.875 8.483 -0.608 RESID 124 (D): N 122.640 122.640 121.597 1.043 RESID 124 (D): HA 4.024 4.024 4.293 -0.269 RESID 124 (D): C 178.465 178.465 178.202 0.263 RESID 124 (D): CA 58.125 58.125 57.716 0.409 RESID 124 (D): CB 40.239 40.239 41.048 -0.809 RESID 124 (D): H 8.982 8.982 8.018 0.964 RESID 125 (N): N 114.175 114.175 116.507 -2.332 RESID 125 (N): HA 4.355 4.355 4.634 -0.279 RESID 125 (N): C 178.251 178.251 175.332 2.919 RESID 125 (N): CA 54.217 54.217 53.231 0.986 RESID 125 (N): CB 39.514 39.514 38.760 0.754 RESID 125 (N): H 6.852 6.852 7.935 -1.083 RESID 126 (K): N 117.400 117.400 114.892 2.508 RESID 126 (K): HA 3.637 3.637 3.911 -0.274 RESID 126 (K): C 173.105 173.105 176.317 -3.212 RESID 126 (K): CA 58.019 58.019 57.174 0.845 RESID 126 (K): CB 29.937 29.937 29.331 0.606 RESID 126 (K): H 7.470 7.470 7.789 -0.319 RESID 127 (L): N 116.607 116.607 117.031 -0.424 RESID 127 (L): HA 3.888 3.888 4.031 -0.143 RESID 127 (L): C 177.241 177.241 176.387 0.854 RESID 127 (L): CA 57.037 57.037 57.116 -0.079 RESID 127 (L): CB 44.944 44.944 42.453 2.491 RESID 127 (L): H 8.129 8.129 7.925 0.204 RESID 128 (A): N 116.230 116.230 114.865 1.365 RESID 128 (A): HA 4.556 4.556 4.525 0.031 RESID 128 (A): C 177.739 177.739 175.616 2.123 RESID 128 (A): CA 51.924 51.924 50.797 1.127 RESID 128 (A): CB 23.349 23.349 21.424 1.925 RESID 128 (A): H 6.989 6.989 7.231 -0.242 RESID 129 (Q): N 122.261 122.261 121.531 0.730 RESID 129 (Q): HA 4.193 4.193 4.534 -0.341 RESID 129 (Q): C 176.405 176.405 174.811 1.594 RESID 129 (Q): CA 56.131 56.131 54.235 1.896 RESID 129 (Q): CB 31.112 31.112 28.988 2.124 RESID 129 (Q): H 9.297 9.297 8.266 1.031 RESID 130 (I): N 124.990 124.990 127.643 -2.653 RESID 130 (I): HA 4.389 4.389 4.189 0.200 RESID 130 (I): C 175.622 175.622 175.375 0.247 RESID 130 (I): CA 61.128 61.128 60.755 0.373 RESID 130 (I): CB 40.502 40.502 37.087 3.414 RESID 130 (I): H 8.241 8.241 8.718 -0.477 RESID 131 (E): N 127.920 127.920 128.097 -0.177 RESID 131 (E): HA 4.459 4.459 4.422 0.037 RESID 131 (E): C 176.434 176.434 176.015 0.419 RESID 131 (E): CA 55.043 55.043 56.145 -1.102 RESID 131 (E): H 8.550 8.550 8.287 0.263 RESID 132 (G): N 110.782 110.782 107.981 2.801 RESID 132 (G): C 176.678 176.678 172.477 4.201 RESID 132 (G): CA 45.486 45.486 44.930 0.556 RESID 132 (G): H 8.803 8.803 7.985 0.818 RESID 133 (V): N 122.743 122.743 121.912 0.831 RESID 133 (V): HA 4.458 4.458 4.581 -0.123 RESID 133 (V): C 171.962 171.962 174.802 -2.840 RESID 133 (V): CA 60.701 60.701 61.969 -1.268 RESID 133 (V): CB 37.576 37.576 36.542 1.034 RESID 133 (V): H 8.218 8.218 8.934 -0.716 RESID 134 (V): N 129.436 129.436 127.342 2.094 RESID 134 (V): HA 4.246 4.246 4.544 -0.298 RESID 134 (V): C 175.045 175.045 174.820 0.225 RESID 134 (V): CA 60.410 60.410 60.106 0.304 RESID 134 (V): H 7.724 7.724 8.401 -0.677 RESID 135 (P): HA 4.009 4.009 4.499 -0.490 RESID 135 (P): CA 64.896 64.896 64.122 0.774 RESID 135 (P): CB 32.700 32.700 32.236 0.464 RESID 136 (F): N 114.326 114.326 119.508 -5.182 RESID 136 (F): HA 4.151 4.151 4.412 -0.261 RESID 136 (F): C 176.141 176.141 176.653 -0.512 RESID 136 (F): CA 56.884 56.884 59.033 -2.149 RESID 136 (F): CB 39.774 39.774 39.621 0.153 RESID 136 (F): H 6.836 6.836 8.286 -1.450 RESID 137 (G): N 104.766 104.766 106.303 -1.537 RESID 137 (G): C 174.293 174.293 174.136 0.157 RESID 137 (G): CA 46.785 46.785 45.440 1.345 RESID 137 (G): H 8.246 8.246 7.693 0.553 RESID 138 (A): N 121.881 121.881 120.348 1.533 RESID 138 (A): HA 3.781 3.781 4.157 -0.376 RESID 138 (A): C 176.160 176.160 177.408 -1.248 RESID 138 (A): CA 54.910 54.910 53.201 1.709 RESID 138 (A): CB 19.327 19.327 17.733 1.593 RESID 138 (A): H 8.006 8.006 8.705 -0.699 RESID 139 (N): N 113.333 113.333 116.885 -3.552 RESID 139 (N): HA 4.453 4.453 4.500 -0.047 RESID 139 (N): C 178.321 178.321 174.624 3.697 RESID 139 (N): CA 53.258 53.258 54.659 -1.401 RESID 139 (N): CB 39.189 39.189 39.091 0.098 RESID 139 (N): H 7.816 7.816 8.225 -0.409 RESID 140 (N): N 122.304 122.304 116.375 5.929 RESID 140 (N): HA 4.091 4.091 4.894 -0.803 RESID 140 (N): C 176.004 176.004 174.888 1.116 RESID 140 (N): CA 54.250 54.250 52.254 1.996 RESID 140 (N): CB 40.114 40.114 40.203 -0.089 RESID 140 (N): H 7.583 7.583 8.041 -0.458 RESID 141 (A): N 121.529 121.529 126.347 -4.818 RESID 141 (A): HA 3.629 3.629 4.209 -0.580 RESID 141 (A): C 175.797 175.797 177.619 -1.822 RESID 141 (A): CA 54.391 54.391 52.529 1.862 RESID 141 (A): CB 20.390 20.390 19.013 1.377 RESID 141 (A): H 7.986 7.986 8.398 -0.412 RESID 142 (F): N 113.439 113.439 118.630 -5.191 RESID 142 (F): C 178.900 178.900 175.285 3.615 RESID 142 (F): CB 42.402 42.402 39.154 3.248 RESID 142 (F): H 8.092 8.092 7.774 0.318 RESID 143 (T): N 114.555 114.555 117.914 -3.359 RESID 143 (T): HA 5.039 5.039 4.506 0.533 RESID 143 (T): C 177.259 177.259 174.887 2.372 RESID 143 (T): CA 61.022 61.022 63.353 -2.331 RESID 143 (T): H 7.856 7.856 8.382 -0.526 RESID 144 (M): N 123.225 123.225 126.905 -3.680 RESID 144 (M): HA 4.861 4.861 4.823 0.038 RESID 144 (M): C 173.150 173.150 173.011 0.139 RESID 144 (M): CA 53.809 53.809 51.257 2.552 RESID 144 (M): CB 37.419 37.419 31.949 5.470 RESID 144 (M): H 8.720 8.720 8.139 0.581 RESID 145 (P): HA 4.257 4.257 4.462 -0.205 RESID 145 (P): CA 63.520 63.520 62.074 1.446 RESID 145 (P): CB 33.585 33.585 31.977 1.608 RESID 146 (L): N 117.009 117.009 123.315 -6.306 RESID 146 (L): HA 4.333 4.333 4.608 -0.275 RESID 146 (L): C 174.470 174.470 174.867 -0.397 RESID 146 (L): CA 54.218 54.218 53.625 0.593 RESID 146 (L): CB 47.198 47.198 45.935 1.263 RESID 146 (L): H 7.300 7.300 8.332 -1.032 RESID 147 (H): N 128.727 128.727 127.578 1.149 RESID 147 (H): HA 4.703 4.703 4.898 -0.195 RESID 147 (H): C 175.525 175.525 173.739 1.786 RESID 147 (H): CA 56.550 56.550 54.442 2.108 RESID 147 (H): CB 33.193 33.193 31.086 2.107 RESID 147 (H): H 9.005 9.005 8.555 0.450 RESID 148 (M): N 127.504 127.504 126.486 1.018 RESID 148 (M): HA 5.093 5.093 4.831 0.262 RESID 148 (M): C 176.063 176.063 176.111 -0.048 RESID 148 (M): CA 55.102 55.102 53.922 1.179 RESID 148 (M): CB 37.754 37.754 34.805 2.949 RESID 148 (M): H 8.577 8.577 8.432 0.144 RESID 149 (T): N 117.214 117.214 116.964 0.250 RESID 149 (T): HA 4.442 4.442 4.443 -0.001 RESID 149 (T): C 175.611 175.611 172.688 2.923 RESID 149 (T): CA 62.210 62.210 62.016 0.194 RESID 149 (T): CB 71.462 71.462 71.139 0.323 RESID 149 (T): H 8.562 8.562 8.282 0.280 RESID 150 (F): N 123.446 123.446 126.797 -3.351 RESID 150 (F): HA 4.763 4.763 4.651 0.112 RESID 150 (F): C 173.281 173.281 173.447 -0.166 RESID 150 (F): CA 57.166 57.166 56.831 0.335 RESID 150 (F): CB 43.215 43.215 40.706 2.509 RESID 150 (F): H 8.063 8.063 8.517 -0.454 RESID 151 (W): N 124.626 124.626 127.823 -3.197 RESID 151 (W): HA 4.737 4.737 5.391 -0.654 RESID 151 (W): C 174.581 174.581 175.573 -0.992 RESID 151 (W): CA 55.662 55.662 55.675 -0.013 RESID 151 (W): CB 33.560 33.560 32.206 1.355 RESID 151 (W): H 8.705 8.705 8.310 0.395 RESID 152 (G): N 107.917 107.917 109.531 -1.614 RESID 152 (G): C 176.205 176.205 173.078 3.127 RESID 152 (G): CA 47.404 47.404 45.408 1.996 RESID 152 (G): H 8.056 8.056 9.079 -1.023 RESID 153 (K): N 121.060 121.060 122.720 -1.660 RESID 153 (K): HA 4.399 4.399 4.620 -0.221 RESID 153 (K): C 172.347 172.347 177.354 -5.007 RESID 153 (K): CA 55.953 55.953 56.293 -0.340 RESID 153 (K): CB 34.447 34.447 33.011 1.436 RESID 153 (K): H 8.806 8.806 8.540 0.266 RESID 154 (E): N 126.172 126.172 122.302 3.870 RESID 154 (E): HA 3.722 3.722 3.899 -0.177 RESID 154 (E): C 179.543 179.543 178.513 1.030 RESID 154 (E): CA 61.053 61.053 60.550 0.503 RESID 154 (E): CB 30.568 30.568 29.483 1.085 RESID 154 (E): H 9.110 9.110 9.123 -0.013 RESID 155 (E): N 116.044 116.044 116.237 -0.193 RESID 155 (E): HA 3.939 3.939 4.087 -0.148 RESID 155 (E): C 179.288 179.288 177.271 2.017 RESID 155 (E): CA 59.609 59.609 58.446 1.163 RESID 155 (E): CB 29.862 29.862 29.054 0.808 RESID 155 (E): H 9.054 9.054 8.899 0.155 RESID 156 (N): N 117.975 117.975 117.728 0.247 RESID 156 (N): HA 4.861 4.861 4.888 -0.027 RESID 156 (N): C 177.764 177.764 177.018 0.746 RESID 156 (N): CA 53.787 53.787 54.733 -0.946 RESID 156 (N): CB 41.140 41.140 39.843 1.297 RESID 156 (N): H 8.049 8.049 7.643 0.406 RESID 157 (R): N 123.887 123.887 120.632 3.255 RESID 157 (R): HA 1.923 1.923 4.097 -2.174 RESID 157 (R): C 175.069 175.069 177.714 -2.645 RESID 157 (R): CA 61.298 61.298 59.444 1.854 RESID 157 (R): CB 32.175 32.175 29.740 2.435 RESID 157 (R): H 7.438 7.438 8.411 -0.973 RESID 158 (K): N 120.763 120.763 120.395 0.368 RESID 158 (K): HA 3.557 3.557 4.043 -0.486 RESID 158 (K): C 179.222 179.222 178.148 1.074 RESID 158 (K): CA 60.250 60.250 59.188 1.062 RESID 158 (K): CB 32.547 32.547 32.319 0.228 RESID 158 (K): H 8.281 8.281 7.492 0.789 RESID 159 (A): N 122.126 122.126 122.303 -0.177 RESID 159 (A): HA 3.815 3.815 4.113 -0.298 RESID 159 (A): C 178.401 178.401 180.011 -1.610 RESID 159 (A): CA 55.847 55.847 54.851 0.996 RESID 159 (A): CB 19.474 19.474 18.046 1.428 RESID 159 (A): H 7.869 7.869 7.657 0.212 RESID 160 (V): N 118.843 118.843 118.760 0.083 RESID 160 (V): HA 3.027 3.027 3.594 -0.567 RESID 160 (V): C 182.541 182.541 178.106 4.435 RESID 160 (V): CA 68.174 68.174 66.749 1.425 RESID 160 (V): CB 32.228 32.228 31.387 0.841 RESID 160 (V): H 7.400 7.400 8.039 -0.639 RESID 161 (S): N 115.825 115.825 115.127 0.698 RESID 161 (S): HA 3.494 3.494 4.040 -0.546 RESID 161 (S): C 177.700 177.700 176.780 0.920 RESID 161 (S): CA 63.517 63.517 61.870 1.647 RESID 161 (S): CB 63.530 63.530 62.545 0.985 RESID 161 (S): H 7.781 7.781 7.821 -0.040 RESID 162 (D): N 122.654 122.654 121.755 0.899 RESID 162 (D): HA 4.024 4.024 4.317 -0.293 RESID 162 (D): C 181.188 181.188 178.227 2.961 RESID 162 (D): CA 58.147 58.147 57.145 1.002 RESID 162 (D): CB 40.761 40.761 40.902 -0.141 RESID 162 (D): H 9.024 9.024 8.042 0.982 RESID 163 (Q): N 121.737 121.737 119.153 2.584 RESID 163 (Q): HA 3.917 3.917 4.197 -0.280 RESID 163 (Q): C 179.677 179.677 178.503 1.174 RESID 163 (Q): CA 58.897 58.897 58.113 0.784 RESID 163 (Q): CB 27.137 27.137 28.358 -1.221 RESID 163 (Q): H 7.306 7.306 7.606 -0.300 RESID 164 (L): N 118.164 118.164 119.681 -1.517 RESID 164 (L): HA 3.745 3.745 4.133 -0.388 RESID 164 (L): C 178.357 178.357 179.207 -0.850 RESID 164 (L): CA 59.308 59.308 57.303 2.005 RESID 164 (L): CB 41.517 41.517 41.569 -0.052 RESID 164 (L): H 7.537 7.537 7.993 -0.456 RESID 165 (K): N 122.529 122.529 118.410 4.119 RESID 165 (K): HA 3.908 3.908 4.097 -0.189 RESID 165 (K): C 180.698 180.698 178.460 2.238 RESID 165 (K): CA 60.571 60.571 58.593 1.978 RESID 165 (K): CB 33.353 33.353 32.132 1.222 RESID 165 (K): H 8.155 8.155 7.626 0.529 RESID 166 (K): N 121.075 121.075 117.970 3.105 RESID 166 (K): HA 3.667 3.667 4.042 -0.375 RESID 166 (K): C 181.334 181.334 178.551 2.783 RESID 166 (K): CA 59.706 59.706 58.893 0.813 RESID 166 (K): H 7.549 7.549 7.831 -0.282 RESID 167 (H): N 116.575 116.575 116.773 -0.198 RESID 167 (H): HA 4.151 4.151 4.604 -0.453 RESID 167 (H): C 177.661 177.661 176.181 1.480 RESID 167 (H): CA 56.833 56.833 58.087 -1.254 RESID 167 (H): CB 33.847 33.847 30.664 3.183 RESID 167 (H): H 7.033 7.033 8.148 -1.115 RESID 168 (G): N 107.239 107.239 107.249 -0.010 RESID 168 (G): C 174.754 174.754 173.593 1.161 RESID 168 (G): CA 46.379 46.379 45.445 0.934 RESID 168 (G): H 7.472 7.472 7.747 -0.275 RESID 169 (F): N 120.389 120.389 120.038 0.351 RESID 169 (F): C 174.695 174.695 173.461 1.234 RESID 169 (F): CB 42.999 42.999 42.417 0.582 RESID 169 (F): H 7.674 7.674 7.757 -0.083 RESID 170 (K): N 121.445 121.445 119.632 1.813 RESID 170 (K): HA 4.070 4.070 4.638 -0.568 RESID 170 (K): C 174.927 174.927 174.117 0.810 RESID 170 (K): CA 56.553 56.553 55.745 0.808 RESID 170 (K): CB 35.661 35.661 35.007 0.654 RESID 170 (K): H 8.062 8.062 8.437 -0.375 N HA C CA CB H RESID 52 (D): 1.887 -0.320 -0.889 -1.050 0.936 -0.267 RESID 53 (E): 1.271 -0.285 -0.632 -1.004 1.258 0.050 RESID 54 (E): 4.099 -0.291 0.594 0.683 2.219 0.413 RESID 55 (V): 8.027 -0.168 0.695 -0.623 1.914 0.440 RESID 56 (D): 1.976 -0.451 1.351 0.665 -0.229 0.506 RESID 57 (S): -2.047 -0.286 0.302 0.196 2.030 -0.869 RESID 58 (V): -0.837 -0.238 -0.329 0.773 1.595 1.378 RESID 59 (L): 0.460 -1.276 2.406 0.602 1.144 -0.484 RESID 60 (F): 0.346 0.250 1.934 -2.648 -1.434 0.582 RESID 61 (G): -1.223 ----- -0.610 0.564 ----- -0.484 RESID 62 (S): 0.190 0.231 -0.749 0.455 2.184 0.176 RESID 63 (L): 0.669 -0.649 -0.308 1.677 3.520 0.445 RESID 64 (R): 6.936 -0.756 2.071 1.082 -1.998 -0.198 RESID 65 (G): 5.252 ----- 0.542 0.051 ----- 0.447 RESID 66 (H): -1.562 -0.383 0.222 2.415 3.344 -1.832 RESID 67 (V): -0.517 -0.126 -0.221 1.129 0.909 0.919 RESID 68 (V): -4.781 0.617 -0.535 -3.086 4.439 0.424 RESID 69 (G): -0.632 ----- 0.198 0.739 ----- 1.109 RESID 70 (L): -6.071 0.089 2.381 1.483 0.455 -0.957 RESID 71 (R): -1.277 -0.364 0.775 0.830 0.547 0.638 RESID 72 (Y): -2.248 -0.420 -0.931 -2.221 -1.188 -0.514 RESID 73 (Y): 1.362 -0.627 0.072 -2.191 ----- -1.530 RESID 74 (T): -2.203 0.002 1.335 -0.494 -0.599 0.072 RESID 75 (G): -0.182 ----- 0.055 1.511 ----- -1.163 RESID 76 (V): 6.951 -0.961 1.751 1.290 0.885 0.395 RESID 77 (V): 3.568 -0.415 -0.527 2.136 2.515 0.521 RESID 78 (N): 2.765 -0.148 -2.235 -1.253 1.818 -1.001 RESID 79 (N): -1.995 -0.621 2.436 -0.170 0.649 -0.756 RESID 80 (N): 3.482 -0.946 -0.372 3.938 0.432 0.737 RESID 81 (E): -1.821 -0.099 0.924 -0.542 3.006 -0.449 RESID 82 (M): -3.089 -0.021 1.367 2.166 0.909 -0.548 RESID 83 (V): -5.416 -0.763 0.509 1.089 0.038 -0.557 RESID 84 (A): 4.595 -0.270 1.242 -0.054 0.752 0.344 RESID 85 (L): -1.853 0.022 1.016 -0.772 1.303 -0.269 RESID 86 (Q): -0.605 -0.285 2.055 1.443 0.990 0.044 RESID 87 (R): 5.587 ----- 1.108 ----- -1.189 0.563 RESID 88 (D): -0.627 0.200 ----- -0.928 1.039 -0.318 RESID 89 (P): ----- 0.265 0.366 0.102 1.188 ----- RESID 90 (N): -0.910 -0.221 -0.103 -0.352 0.349 -0.414 RESID 91 (N): 6.115 -0.816 ----- 2.320 0.513 -0.650 RESID 92 (P): ----- -0.468 0.706 0.117 0.331 ----- RESID 93 (Y): 0.857 -0.649 0.558 0.690 1.235 -0.127 RESID 94 (D): -3.275 -0.744 -0.383 0.620 4.110 -1.796 RESID 95 (K): 7.004 -0.084 1.503 0.916 0.103 0.799 RESID 96 (N): 2.370 -0.360 -1.431 -0.294 1.136 -0.309 RESID 97 (A): -5.548 -0.973 ----- 2.995 1.655 -0.480 RESID 98 (I): -0.220 -0.274 1.763 2.368 2.562 0.751 RESID 99 (K): 0.647 -0.879 1.481 2.734 0.223 0.320 RESID 100 (V): -0.364 -0.530 1.134 1.819 ----- -0.842 RESID 101 (N): -0.934 -0.615 0.932 -0.817 0.860 0.319 RESID 102 (N): -3.462 -0.338 1.978 -0.373 0.735 -0.438 RESID 103 (V): -1.645 -0.322 0.195 1.250 1.453 0.542 RESID 104 (N): 0.834 -0.110 0.065 0.526 1.216 -1.095 RESID 105 (G): 0.473 ----- 0.336 1.031 ----- -0.065 RESID 106 (N): 0.429 -0.181 0.918 0.677 1.329 -0.481 RESID 107 (Q): 3.519 -0.096 1.355 2.715 ----- 0.082 RESID 108 (V): 3.362 -0.498 0.080 -1.087 2.485 0.985 RESID 109 (G): -1.115 ----- 2.507 1.512 ----- -0.788 RESID 110 (H): 9.372 0.348 2.372 3.481 2.000 1.139 RESID 111 (L): -0.592 -0.540 0.323 2.564 1.367 -0.035 RESID 112 (K): 3.448 -0.364 -0.227 2.267 2.109 -0.612 RESID 113 (K): 3.553 -0.273 0.742 2.995 0.771 0.742 RESID 114 (E): 3.265 -0.139 1.989 2.901 0.501 1.065 RESID 115 (L): 1.144 -0.527 1.047 0.654 1.192 -0.445 RESID 116 (A): 4.109 -0.406 0.612 2.455 0.096 -0.396 RESID 117 (G): -3.411 ----- 4.406 1.166 ----- -0.001 RESID 118 (A): -1.255 -0.769 -3.486 -0.071 2.385 -0.474 RESID 119 (L): -3.656 -0.310 0.345 1.635 3.409 0.148 RESID 120 (A): 3.168 -0.500 0.110 3.509 -0.733 0.619 RESID 121 (Y): 0.443 -0.396 0.915 0.723 3.446 0.291 RESID 122 (I): -0.946 -0.533 1.999 1.696 1.833 -0.552 RESID 123 (M): 0.091 -0.232 ----- 1.366 ----- -0.608 RESID 124 (D): 1.043 -0.269 0.263 0.409 -0.809 0.964 RESID 125 (N): -2.332 -0.279 2.919 0.986 0.754 -1.083 RESID 126 (K): 2.508 -0.274 -3.212 0.845 0.606 -0.319 RESID 127 (L): -0.424 -0.143 0.854 -0.079 2.491 0.204 RESID 128 (A): 1.365 0.031 2.123 1.127 1.925 -0.242 RESID 129 (Q): 0.730 -0.341 1.594 1.896 2.124 1.031 RESID 130 (I): -2.653 0.200 0.247 0.373 3.414 -0.477 RESID 131 (E): -0.177 0.037 0.419 -1.102 ----- 0.263 RESID 132 (G): 2.801 ----- 4.201 0.556 ----- 0.818 RESID 133 (V): 0.831 -0.123 -2.840 -1.268 1.034 -0.716 RESID 134 (V): 2.094 -0.298 0.225 0.304 ----- -0.677 RESID 135 (P): ----- -0.490 ----- 0.774 0.464 ----- RESID 136 (F): -5.182 -0.261 -0.512 -2.149 0.153 -1.450 RESID 137 (G): -1.537 ----- 0.157 1.345 ----- 0.553 RESID 138 (A): 1.533 -0.376 -1.248 1.709 1.593 -0.699 RESID 139 (N): -3.552 -0.047 3.697 -1.401 0.098 -0.409 RESID 140 (N): 5.929 -0.803 1.116 1.996 -0.089 -0.458 RESID 141 (A): -4.818 -0.580 -1.822 1.862 1.377 -0.412 RESID 142 (F): -5.191 ----- 3.615 ----- 3.248 0.318 RESID 143 (T): -3.359 0.533 2.372 -2.331 ----- -0.526 RESID 144 (M): -3.680 0.038 0.139 2.552 5.470 0.581 RESID 145 (P): ----- -0.205 ----- 1.446 1.608 ----- RESID 146 (L): -6.306 -0.275 -0.397 0.593 1.263 -1.032 RESID 147 (H): 1.149 -0.195 1.786 2.108 2.107 0.450 RESID 148 (M): 1.018 0.262 -0.048 1.179 2.949 0.144 RESID 149 (T): 0.250 -0.001 2.923 0.194 0.323 0.280 RESID 150 (F): -3.351 0.112 -0.166 0.335 2.509 -0.454 RESID 151 (W): -3.197 -0.654 -0.992 -0.013 1.355 0.395 RESID 152 (G): -1.614 ----- 3.127 1.996 ----- -1.023 RESID 153 (K): -1.660 -0.221 -5.007 -0.340 1.436 0.266 RESID 154 (E): 3.870 -0.177 1.030 0.503 1.085 -0.013 RESID 155 (E): -0.193 -0.148 2.017 1.163 0.808 0.155 RESID 156 (N): 0.247 -0.027 0.746 -0.946 1.297 0.406 RESID 157 (R): 3.255 -2.174 -2.645 1.854 2.435 -0.973 RESID 158 (K): 0.368 -0.486 1.074 1.062 0.228 0.789 RESID 159 (A): -0.177 -0.298 -1.610 0.996 1.428 0.212 RESID 160 (V): 0.083 -0.567 4.435 1.425 0.841 -0.639 RESID 161 (S): 0.698 -0.546 0.920 1.647 0.985 -0.040 RESID 162 (D): 0.899 -0.293 2.961 1.002 -0.141 0.982 RESID 163 (Q): 2.584 -0.280 1.174 0.784 -1.221 -0.300 RESID 164 (L): -1.517 -0.388 -0.850 2.005 -0.052 -0.456 RESID 165 (K): 4.119 -0.189 2.238 1.978 1.222 0.529 RESID 166 (K): 3.105 -0.375 2.783 0.813 ----- -0.282 RESID 167 (H): -0.198 -0.453 1.480 -1.254 3.183 -1.115 RESID 168 (G): -0.010 ----- 1.161 0.934 ----- -0.275 RESID 169 (F): 0.351 ----- 1.234 ----- 0.582 -0.083 RESID 170 (K): 1.813 -0.568 0.810 0.808 0.654 -0.375 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 115 Average Difference: -0.338 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 128 Average Difference: 0.314 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.711 ppm Count: 114 Average Difference: -0.692 +/- 1.572 ppm DATA CS_STAT_INFO CA RMS: 1.543 ppm Count: 117 Average Difference: -0.743 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.790 ppm Count: 101 Average Difference: -1.252 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 115 Average Difference: 0.087 +/- 0.670 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.719 -0.587 RESID 51 (S): C 175.388 175.388 175.995 -0.607 RESID 51 (S): CA 59.546 59.546 59.394 0.152 RESID 51 (S): CB 64.627 64.627 63.857 0.770 RESID 52 (D): N 122.751 122.751 121.800 0.951 RESID 52 (D): HA 4.228 4.228 4.505 -0.277 RESID 52 (D): C 177.122 177.122 178.244 -1.122 RESID 52 (D): CA 55.747 55.747 56.804 -1.057 RESID 52 (D): CB 41.668 41.668 40.426 1.242 RESID 52 (D): H 8.271 8.271 8.720 -0.449 RESID 53 (E): N 120.650 120.650 117.580 3.070 RESID 53 (E): HA 3.915 3.915 4.162 -0.247 RESID 53 (E): C 177.380 177.380 176.756 0.624 RESID 53 (E): CA 57.670 57.670 58.084 -0.414 RESID 53 (E): CB 31.096 31.096 28.876 2.220 RESID 53 (E): H 7.911 7.911 8.991 -1.080 RESID 54 (E): N 122.537 122.537 117.214 5.323 RESID 54 (E): HA 3.982 3.982 4.595 -0.613 RESID 54 (E): C 177.364 177.364 176.907 0.457 RESID 54 (E): CA 57.235 57.235 55.294 1.940 RESID 54 (E): CB 30.913 30.913 29.889 1.024 RESID 54 (E): H 7.938 7.938 7.518 0.420 RESID 55 (V): N 121.421 121.421 117.072 4.349 RESID 55 (V): HA 3.820 3.820 3.871 -0.051 RESID 55 (V): C 176.642 176.642 175.999 0.643 RESID 55 (V): CA 63.079 63.079 64.117 -1.038 RESID 55 (V): CB 33.839 33.839 32.113 1.726 RESID 55 (V): H 7.773 7.773 7.178 0.595 RESID 56 (D): N 124.256 124.256 121.922 2.334 RESID 56 (D): HA 4.321 4.321 4.731 -0.410 RESID 56 (D): C 176.628 176.628 175.497 1.131 RESID 56 (D): CA 55.306 55.306 54.811 0.495 RESID 56 (D): CB 41.796 41.796 41.227 0.569 RESID 56 (D): H 8.109 8.109 8.213 -0.104 RESID 57 (S): N 116.602 116.602 118.335 -1.733 RESID 57 (S): HA 4.171 4.171 4.626 -0.455 RESID 57 (S): C 174.493 174.493 174.567 -0.074 RESID 57 (S): CA 59.127 59.127 58.002 1.125 RESID 57 (S): CB 65.240 65.240 64.118 1.123 RESID 57 (S): H 7.650 7.650 8.485 -0.835 RESID 58 (V): N 121.062 121.062 122.019 -0.957 RESID 58 (V): HA 4.343 4.343 4.590 -0.247 RESID 58 (V): C 175.102 175.102 175.192 -0.090 RESID 58 (V): CA 60.699 60.699 60.534 0.165 RESID 58 (V): CB 35.738 35.738 33.356 2.382 RESID 58 (V): H 9.140 9.140 8.872 0.268 RESID 59 (L): N 124.289 124.289 126.245 -1.956 RESID 59 (L): HA 3.208 3.208 4.173 -0.965 RESID 59 (L): C 178.716 178.716 176.479 2.237 RESID 59 (L): CA 55.431 55.431 54.819 0.612 RESID 59 (L): CB 42.527 42.527 42.108 0.419 RESID 59 (L): H 7.899 7.899 8.408 -0.509 RESID 60 (F): N 127.867 127.867 128.200 -0.333 RESID 60 (F): HA 4.621 4.621 4.637 -0.016 RESID 60 (F): C 177.138 177.138 175.290 1.848 RESID 60 (F): CA 55.668 55.668 58.568 -2.900 RESID 60 (F): CB 38.542 38.542 39.932 -1.390 RESID 60 (F): H 8.895 8.895 8.505 0.390 RESID 61 (G): N 104.204 104.204 104.273 -0.069 RESID 61 (G): C 171.354 171.354 171.790 -0.436 RESID 61 (G): CA 45.147 45.147 44.389 0.758 RESID 61 (G): H 6.803 6.803 7.442 -0.639 RESID 62 (S): N 115.283 115.283 115.104 0.179 RESID 62 (S): HA 5.415 5.415 5.310 0.105 RESID 62 (S): C 172.742 172.742 173.901 -1.159 RESID 62 (S): CA 57.782 57.782 56.925 0.857 RESID 62 (S): CB 68.090 68.090 65.548 2.542 RESID 62 (S): H 8.545 8.545 8.266 0.279 RESID 63 (L): N 120.955 120.955 123.850 -2.895 RESID 63 (L): HA 4.320 4.320 4.833 -0.513 RESID 63 (L): C 175.455 175.455 175.856 -0.401 RESID 63 (L): CA 55.175 55.175 53.558 1.617 RESID 63 (L): CB 48.522 48.522 44.195 4.327 RESID 63 (L): H 8.641 8.641 8.431 0.210 RESID 64 (R): N 125.221 125.221 117.599 7.622 RESID 64 (R): HA 4.725 4.725 5.372 -0.647 RESID 64 (R): C 176.629 176.629 174.918 1.711 RESID 64 (R): CA 55.584 55.584 54.458 1.126 RESID 64 (R): CB 31.603 31.603 33.365 -1.762 RESID 64 (R): H 8.289 8.289 8.357 -0.068 RESID 65 (G): N 112.442 112.442 109.226 3.216 RESID 65 (G): C 172.784 172.784 172.236 0.548 RESID 65 (G): CA 45.566 45.566 44.783 0.783 RESID 65 (G): H 8.540 8.540 7.963 0.577 RESID 66 (H): N 117.440 117.440 117.908 -0.468 RESID 66 (H): HA 4.984 4.984 5.262 -0.278 RESID 66 (H): C 174.571 174.571 175.672 -1.101 RESID 66 (H): CA 57.791 57.791 53.329 4.462 RESID 66 (H): CB 35.851 35.851 29.783 6.068 RESID 66 (H): H 6.699 6.699 8.578 -1.879 RESID 67 (V): N 124.082 124.082 127.080 -2.998 RESID 67 (V): HA 4.080 4.080 3.879 0.201 RESID 67 (V): C 175.991 175.991 176.368 -0.377 RESID 67 (V): CA 62.350 62.350 62.938 -0.588 RESID 67 (V): CB 32.894 32.894 31.069 1.825 RESID 67 (V): H 9.347 9.347 8.578 0.769 RESID 68 (V): N 119.330 119.330 124.602 -5.272 RESID 68 (V): HA 4.983 4.983 4.218 0.765 RESID 68 (V): C 176.940 176.940 177.334 -0.394 RESID 68 (V): CA 60.095 60.095 63.936 -3.841 RESID 68 (V): CB 35.866 35.866 31.385 4.481 RESID 68 (V): H 9.187 9.187 7.802 1.385 RESID 69 (G): N 108.799 108.799 107.420 1.379 RESID 69 (G): C 176.080 176.080 175.452 0.628 RESID 69 (G): CA 47.754 47.754 46.648 1.106 RESID 69 (G): H 9.160 9.160 8.135 1.025 RESID 70 (L): N 115.170 115.170 120.840 -5.670 RESID 70 (L): HA 4.096 4.096 4.126 -0.030 RESID 70 (L): C 180.919 180.919 178.808 2.111 RESID 70 (L): CA 58.104 58.104 57.061 1.043 RESID 70 (L): CB 41.908 41.908 41.912 -0.004 RESID 70 (L): H 6.761 6.761 7.376 -0.615 RESID 71 (R): N 114.239 114.239 115.321 -1.082 RESID 71 (R): HA 3.749 3.749 4.044 -0.295 RESID 71 (R): C 177.953 177.953 177.456 0.497 RESID 71 (R): CA 58.113 58.113 58.163 -0.050 RESID 71 (R): CB 30.068 30.068 29.674 0.395 RESID 71 (R): H 8.167 8.167 7.611 0.556 RESID 72 (Y): N 119.348 119.348 120.899 -1.551 RESID 72 (Y): HA 3.815 3.815 4.203 -0.388 RESID 72 (Y): C 174.749 174.749 175.930 -1.181 RESID 72 (Y): CA 58.814 58.814 60.928 -2.114 RESID 72 (Y): CB 37.817 37.817 38.702 -0.885 RESID 72 (Y): H 7.333 7.333 7.705 -0.372 RESID 73 (Y): N 117.827 117.827 115.649 2.178 RESID 73 (Y): HA 3.769 3.769 4.433 -0.664 RESID 73 (Y): C 176.716 176.716 176.673 0.043 RESID 73 (Y): CA 57.384 57.384 59.065 -1.681 RESID 73 (Y): H 6.986 6.986 7.992 -1.006 RESID 74 (T): N 108.253 108.253 111.931 -3.678 RESID 74 (T): HA 4.339 4.339 4.525 -0.186 RESID 74 (T): C 177.109 177.109 175.185 1.924 RESID 74 (T): CA 61.869 61.869 62.036 -0.167 RESID 74 (T): CB 70.817 70.817 70.690 0.127 RESID 74 (T): H 8.350 8.350 8.224 0.126 RESID 75 (G): N 111.655 111.655 111.884 -0.229 RESID 75 (G): C 173.903 173.903 172.965 0.938 RESID 75 (G): CA 47.066 47.066 45.768 1.298 RESID 75 (G): H 7.589 7.589 8.327 -0.738 RESID 76 (V): N 122.677 122.677 114.985 7.692 RESID 76 (V): HA 4.159 4.159 4.537 -0.378 RESID 76 (V): C 176.771 176.771 174.020 2.751 RESID 76 (V): CA 61.795 61.795 59.425 2.370 RESID 76 (V): CB 35.413 35.413 34.829 0.584 RESID 76 (V): H 7.683 7.683 7.428 0.255 RESID 77 (V): N 123.680 123.680 119.288 4.392 RESID 77 (V): HA 4.057 4.057 4.460 -0.403 RESID 77 (V): C 173.920 173.920 174.015 -0.095 RESID 77 (V): CA 61.073 61.073 60.165 0.908 RESID 77 (V): CB 36.582 36.582 34.350 2.232 RESID 77 (V): H 8.470 8.470 7.793 0.677 RESID 78 (N): N 121.071 121.071 118.827 2.244 RESID 78 (N): HA 4.510 4.510 4.689 -0.179 RESID 78 (N): C 174.637 174.637 176.349 -1.712 RESID 78 (N): CA 52.136 52.136 53.059 -0.923 RESID 78 (N): CB 42.117 42.117 39.521 2.596 RESID 78 (N): H 7.519 7.519 8.347 -0.828 RESID 79 (N): N 117.674 117.674 119.473 -1.799 RESID 79 (N): HA 3.785 3.785 4.415 -0.630 RESID 79 (N): C 177.430 177.430 174.402 3.028 RESID 79 (N): CA 55.865 55.865 55.684 0.181 RESID 79 (N): CB 39.073 39.073 38.411 0.662 RESID 79 (N): H 8.069 8.069 8.886 -0.817 RESID 80 (N): N 117.097 117.097 113.432 3.665 RESID 80 (N): HA 3.835 3.835 5.082 -1.247 RESID 80 (N): C 174.497 174.497 174.637 -0.140 RESID 80 (N): CA 55.890 55.890 51.425 4.465 RESID 80 (N): CB 38.364 38.364 38.117 0.247 RESID 80 (N): H 8.810 8.810 7.961 0.849 RESID 81 (E): N 120.093 120.093 120.727 -0.634 RESID 81 (E): HA 4.056 4.056 4.357 -0.301 RESID 81 (E): C 176.013 176.013 175.514 0.499 RESID 81 (E): CA 56.903 56.903 56.062 0.841 RESID 81 (E): CB 33.459 33.459 31.050 2.409 RESID 81 (E): H 7.224 7.224 7.870 -0.646 RESID 82 (M): N 121.855 121.855 118.611 3.244 RESID 82 (M): HA 4.633 4.633 4.711 -0.078 RESID 82 (M): C 176.181 176.181 174.807 1.374 RESID 82 (M): CA 56.515 56.515 54.239 2.276 RESID 82 (M): CB 34.397 34.397 35.152 -0.755 RESID 82 (M): H 7.834 7.834 8.489 -0.655 RESID 83 (V): N 112.666 112.666 116.687 -4.021 RESID 83 (V): HA 4.241 4.241 5.192 -0.951 RESID 83 (V): C 174.847 174.847 174.074 0.773 RESID 83 (V): CA 59.792 59.792 58.903 0.889 RESID 83 (V): CB 34.747 34.747 36.144 -1.397 RESID 83 (V): H 7.395 7.395 8.160 -0.765 RESID 84 (A): N 124.024 124.024 121.195 2.829 RESID 84 (A): HA 4.393 4.393 4.829 -0.436 RESID 84 (A): C 176.681 176.681 175.320 1.361 RESID 84 (A): CA 51.363 51.363 51.081 0.282 RESID 84 (A): CB 22.694 22.694 22.387 0.307 RESID 84 (A): H 8.571 8.571 8.649 -0.078 RESID 85 (L): N 122.948 122.948 124.367 -1.419 RESID 85 (L): HA 4.695 4.695 4.961 -0.266 RESID 85 (L): C 177.702 177.702 176.714 0.988 RESID 85 (L): CA 54.511 54.511 54.763 -0.252 RESID 85 (L): CB 43.062 43.062 42.619 0.443 RESID 85 (L): H 8.109 8.109 8.043 0.066 RESID 86 (Q): N 124.316 124.316 122.900 1.416 RESID 86 (Q): HA 4.345 4.345 4.736 -0.391 RESID 86 (Q): C 176.050 176.050 174.296 1.754 RESID 86 (Q): CA 55.028 55.028 53.486 1.542 RESID 86 (Q): CB 33.859 33.859 33.085 0.774 RESID 86 (Q): H 8.483 8.483 8.688 -0.205 RESID 87 (R): N 130.047 130.047 122.587 7.460 RESID 87 (R): C 177.068 177.068 175.564 1.504 RESID 87 (R): CB 30.030 30.030 30.873 -0.843 RESID 87 (R): H 9.130 9.130 8.486 0.644 RESID 88 (D): N 119.223 119.223 120.846 -1.623 RESID 88 (D): HA 4.908 4.908 4.799 0.109 RESID 88 (D): CA 51.677 51.677 52.040 -0.363 RESID 88 (D): CB 43.123 43.123 43.240 -0.117 RESID 88 (D): H 7.849 7.849 8.196 -0.347 RESID 89 (P): HA 4.579 4.579 4.439 0.140 RESID 89 (P): C 177.589 177.589 176.680 0.909 RESID 89 (P): CA 64.305 64.305 63.770 0.535 RESID 89 (P): CB 33.195 33.195 32.286 0.909 RESID 90 (N): N 116.029 116.029 116.977 -0.948 RESID 90 (N): HA 4.446 4.446 4.661 -0.215 RESID 90 (N): C 175.263 175.263 175.231 0.032 RESID 90 (N): CA 53.252 53.252 53.572 -0.320 RESID 90 (N): CB 39.789 39.789 39.916 -0.127 RESID 90 (N): H 7.583 7.583 8.061 -0.478 RESID 91 (N): N 125.053 125.053 119.936 5.117 RESID 91 (N): HA 4.296 4.296 5.175 -0.879 RESID 91 (N): CA 53.608 53.608 51.506 2.102 RESID 91 (N): CB 40.183 40.183 39.942 0.241 RESID 91 (N): H 7.068 7.068 7.847 -0.779 RESID 92 (P): HA 3.773 3.773 4.347 -0.574 RESID 92 (P): C 177.564 177.564 177.134 0.430 RESID 92 (P): CA 64.860 64.860 64.444 0.416 RESID 92 (P): CB 32.377 32.377 32.218 0.159 RESID 93 (Y): N 117.807 117.807 117.887 -0.080 RESID 93 (Y): HA 3.776 3.776 4.510 -0.734 RESID 93 (Y): C 176.938 176.938 176.409 0.529 RESID 93 (Y): CA 59.903 59.903 59.286 0.617 RESID 93 (Y): CB 39.108 39.108 38.508 0.600 RESID 93 (Y): H 7.920 7.920 8.296 -0.376 RESID 94 (D): N 118.032 118.032 120.425 -2.393 RESID 94 (D): HA 4.189 4.189 4.738 -0.549 RESID 94 (D): C 176.160 176.160 176.168 -0.008 RESID 94 (D): CA 54.581 54.581 54.441 0.140 RESID 94 (D): CB 43.096 43.096 39.465 3.631 RESID 94 (D): H 6.995 6.995 8.513 -1.518 RESID 95 (K): N 127.518 127.518 121.784 5.734 RESID 95 (K): HA 3.945 3.945 4.087 -0.142 RESID 95 (K): C 178.263 178.263 176.342 1.921 RESID 95 (K): CA 59.082 59.082 57.936 1.146 RESID 95 (K): CB 32.387 32.387 32.439 -0.052 RESID 95 (K): H 8.470 8.470 7.793 0.677 RESID 96 (N): N 119.054 119.054 115.965 3.089 RESID 96 (N): HA 4.052 4.052 4.508 -0.456 RESID 96 (N): C 173.562 173.562 175.423 -1.861 RESID 96 (N): CA 54.105 54.105 54.136 -0.032 RESID 96 (N): CB 39.195 39.195 38.215 0.980 RESID 96 (N): H 7.986 7.986 8.076 -0.090 RESID 97 (A): N 117.654 117.654 122.942 -5.288 RESID 97 (A): HA 3.356 3.356 4.210 -0.854 RESID 97 (A): CA 54.662 54.662 52.546 2.116 RESID 97 (A): CB 20.741 20.741 18.732 2.009 RESID 97 (A): H 6.777 6.777 7.319 -0.542 RESID 98 (I): N 125.202 125.202 125.043 0.159 RESID 98 (I): HA 3.990 3.990 4.510 -0.520 RESID 98 (I): C 176.276 176.276 174.719 1.557 RESID 98 (I): CA 62.549 62.549 60.005 2.544 RESID 98 (I): CB 42.934 42.934 41.108 1.826 RESID 98 (I): H 8.960 8.960 8.108 0.852 RESID 99 (K): N 127.266 127.266 126.654 0.612 RESID 99 (K): HA 3.841 3.841 4.312 -0.471 RESID 99 (K): C 175.982 175.982 174.820 1.162 RESID 99 (K): CA 57.388 57.388 54.512 2.876 RESID 99 (K): CB 35.213 35.213 33.965 1.248 RESID 99 (K): H 8.929 8.929 8.782 0.147 RESID 100 (V): N 120.680 120.680 122.642 -1.962 RESID 100 (V): HA 4.158 4.158 4.376 -0.218 RESID 100 (V): C 174.786 174.786 174.988 -0.202 RESID 100 (V): CA 61.814 61.814 61.507 0.307 RESID 100 (V): H 7.363 7.363 7.828 -0.465 RESID 101 (N): N 127.192 127.192 127.014 0.178 RESID 101 (N): HA 5.074 5.074 5.585 -0.511 RESID 101 (N): C 175.753 175.753 175.183 0.570 RESID 101 (N): CA 51.448 51.448 51.051 0.397 RESID 101 (N): CB 42.130 42.130 40.596 1.534 RESID 101 (N): H 8.997 8.997 8.477 0.520 RESID 102 (N): N 118.027 118.027 120.216 -2.189 RESID 102 (N): HA 4.561 4.561 4.817 -0.256 RESID 102 (N): C 178.869 178.869 176.181 2.688 RESID 102 (N): CA 51.909 51.909 52.651 -0.742 RESID 102 (N): CB 40.117 40.117 39.547 0.570 RESID 102 (N): H 8.255 8.255 8.295 -0.040 RESID 103 (V): N 118.129 118.129 118.990 -0.861 RESID 103 (V): HA 3.511 3.511 3.883 -0.372 RESID 103 (V): C 176.966 176.966 177.007 -0.041 RESID 103 (V): CA 65.684 65.684 64.061 1.623 RESID 103 (V): CB 32.615 32.615 31.994 0.621 RESID 103 (V): H 8.851 8.851 8.338 0.513 RESID 104 (N): N 117.864 117.864 117.461 0.403 RESID 104 (N): HA 4.495 4.495 4.647 -0.152 RESID 104 (N): C 176.162 176.162 175.917 0.245 RESID 104 (N): CA 54.139 54.139 53.827 0.312 RESID 104 (N): CB 40.167 40.167 39.408 0.759 RESID 104 (N): H 7.146 7.146 8.421 -1.275 RESID 105 (G): N 108.029 108.029 107.918 0.111 RESID 105 (G): C 174.349 174.349 173.345 1.004 RESID 105 (G): CA 46.019 46.019 44.735 1.284 RESID 105 (G): H 7.867 7.867 7.954 -0.087 RESID 106 (N): N 119.971 119.971 118.576 1.395 RESID 106 (N): HA 4.462 4.462 4.849 -0.387 RESID 106 (N): C 175.720 175.720 174.594 1.126 RESID 106 (N): CA 53.233 53.233 52.162 1.071 RESID 106 (N): CB 40.755 40.755 41.019 -0.264 RESID 106 (N): H 7.658 7.658 8.697 -1.039 RESID 107 (Q): N 127.295 127.295 122.537 4.758 RESID 107 (Q): HA 4.348 4.348 4.227 0.121 RESID 107 (Q): C 176.582 176.582 175.289 1.293 RESID 107 (Q): CA 59.013 59.013 56.435 2.578 RESID 107 (Q): H 8.649 8.649 8.707 -0.058 RESID 108 (V): N 126.515 126.515 122.863 3.652 RESID 108 (V): HA 3.583 3.583 4.258 -0.675 RESID 108 (V): C 175.869 175.869 174.644 1.225 RESID 108 (V): CA 63.154 63.154 61.715 1.438 RESID 108 (V): CB 35.043 35.043 33.121 1.922 RESID 108 (V): H 9.197 9.197 7.762 1.435 RESID 109 (G): N 101.297 101.297 104.633 -3.336 RESID 109 (G): C 173.935 173.935 171.794 2.141 RESID 109 (G): CA 46.807 46.807 44.713 2.094 RESID 109 (G): H 6.612 6.612 7.586 -0.974 RESID 110 (H): N 124.572 124.572 117.662 6.910 RESID 110 (H): HA 5.064 5.064 4.859 0.205 RESID 110 (H): C 175.634 175.634 174.334 1.300 RESID 110 (H): CA 58.135 58.135 56.189 1.946 RESID 110 (H): CB 34.416 34.416 33.887 0.529 RESID 110 (H): H 8.994 8.994 8.322 0.672 RESID 111 (L): N 120.339 120.339 124.564 -4.225 RESID 111 (L): HA 3.913 3.913 4.346 -0.433 RESID 111 (L): C 177.827 177.827 177.253 0.574 RESID 111 (L): CA 56.961 56.961 54.513 2.448 RESID 111 (L): CB 44.168 44.168 42.241 1.927 RESID 111 (L): H 8.254 8.254 8.585 -0.331 RESID 112 (K): N 123.707 123.707 123.532 0.175 RESID 112 (K): HA 3.965 3.965 4.271 -0.306 RESID 112 (K): C 177.859 177.859 177.539 0.320 RESID 112 (K): CA 58.483 58.483 55.765 2.718 RESID 112 (K): CB 35.050 35.050 33.344 1.706 RESID 112 (K): H 7.769 7.769 8.496 -0.727 RESID 113 (K): N 128.398 128.398 123.631 4.767 RESID 113 (K): HA 3.652 3.652 3.869 -0.217 RESID 113 (K): C 179.448 179.448 178.227 1.221 RESID 113 (K): CA 62.054 62.054 59.134 2.920 RESID 113 (K): CB 32.900 32.900 32.128 0.772 RESID 113 (K): H 9.618 9.618 8.694 0.924 RESID 114 (E): N 122.800 122.800 118.800 4.000 RESID 114 (E): HA 3.895 3.895 3.735 0.160 RESID 114 (E): C 179.646 179.646 178.150 1.496 RESID 114 (E): CA 61.868 61.868 58.464 3.404 RESID 114 (E): CB 29.505 29.505 28.461 1.044 RESID 114 (E): H 9.504 9.504 8.262 1.242 RESID 115 (L): N 120.459 120.459 120.298 0.161 RESID 115 (L): HA 3.840 3.840 4.224 -0.384 RESID 115 (L): C 180.220 180.220 179.531 0.689 RESID 115 (L): CA 57.391 57.391 55.587 1.804 RESID 115 (L): CB 42.800 42.800 40.486 2.314 RESID 115 (L): H 6.999 6.999 7.482 -0.483 RESID 116 (A): N 124.933 124.933 121.920 3.013 RESID 116 (A): HA 3.564 3.564 3.989 -0.425 RESID 116 (A): C 179.793 179.793 179.405 0.388 RESID 116 (A): CA 56.887 56.887 54.878 2.009 RESID 116 (A): CB 18.256 18.256 18.193 0.063 RESID 116 (A): H 8.268 8.268 8.419 -0.151 RESID 117 (G): N 102.618 102.618 105.771 -3.153 RESID 117 (G): C 179.378 179.378 174.291 5.087 RESID 117 (G): CA 47.648 47.648 46.300 1.348 RESID 117 (G): H 7.850 7.850 7.886 -0.036 RESID 118 (A): N 121.834 121.834 122.762 -0.928 RESID 118 (A): HA 3.347 3.347 3.859 -0.512 RESID 118 (A): C 175.710 175.710 179.329 -3.619 RESID 118 (A): CA 53.830 53.830 53.599 0.231 RESID 118 (A): CB 21.351 21.351 19.346 2.005 RESID 118 (A): H 6.711 6.711 7.181 -0.470 RESID 119 (L): N 115.513 115.513 119.328 -3.815 RESID 119 (L): HA 3.689 3.689 4.179 -0.490 RESID 119 (L): C 179.403 179.403 178.980 0.423 RESID 119 (L): CA 57.867 57.867 57.195 0.672 RESID 119 (L): CB 43.403 43.403 41.447 1.956 RESID 119 (L): H 7.751 7.751 7.579 0.172 RESID 120 (A): N 126.169 126.169 122.958 3.211 RESID 120 (A): HA 3.396 3.396 3.997 -0.601 RESID 120 (A): C 180.028 180.028 178.973 1.055 RESID 120 (A): CA 58.470 58.470 55.093 3.377 RESID 120 (A): CB 17.311 17.311 18.168 -0.857 RESID 120 (A): H 8.677 8.677 7.990 0.687 RESID 121 (Y): N 117.202 117.202 119.613 -2.411 RESID 121 (Y): HA 3.804 3.804 4.498 -0.694 RESID 121 (Y): C 179.190 179.190 177.432 1.758 RESID 121 (Y): CA 62.446 62.446 60.188 2.257 RESID 121 (Y): CB 41.175 41.175 38.254 2.921 RESID 121 (Y): H 7.814 7.814 7.677 0.137 RESID 122 (I): N 118.376 118.376 119.503 -1.127 RESID 122 (I): HA 3.221 3.221 3.344 -0.123 RESID 122 (I): C 179.567 179.567 177.615 1.952 RESID 122 (I): CA 65.709 65.709 64.620 1.089 RESID 122 (I): CB 39.364 39.364 37.650 1.714 RESID 122 (I): H 6.700 6.700 7.540 -0.840 RESID 123 (M): N 118.715 118.715 119.334 -0.619 RESID 123 (M): HA 3.930 3.930 4.117 -0.187 RESID 123 (M): CA 60.578 60.578 58.993 1.585 RESID 123 (M): H 7.875 7.875 7.648 0.227 RESID 124 (D): N 122.640 122.640 118.893 3.747 RESID 124 (D): HA 4.024 4.024 4.428 -0.404 RESID 124 (D): C 178.465 178.465 177.886 0.579 RESID 124 (D): CA 58.125 58.125 56.749 1.376 RESID 124 (D): CB 40.239 40.239 40.815 -0.576 RESID 124 (D): H 8.982 8.982 7.951 1.031 RESID 125 (N): N 114.175 114.175 116.124 -1.949 RESID 125 (N): HA 4.355 4.355 4.607 -0.252 RESID 125 (N): C 178.251 178.251 174.678 3.573 RESID 125 (N): CA 54.217 54.217 52.577 1.640 RESID 125 (N): CB 39.514 39.514 38.988 0.526 RESID 125 (N): H 6.852 6.852 7.620 -0.768 RESID 126 (K): N 117.400 117.400 116.001 1.399 RESID 126 (K): HA 3.637 3.637 3.943 -0.306 RESID 126 (K): C 173.105 173.105 176.392 -3.287 RESID 126 (K): CA 58.019 58.019 56.993 1.026 RESID 126 (K): CB 29.937 29.937 29.236 0.701 RESID 126 (K): H 7.470 7.470 7.649 -0.179 RESID 127 (L): N 116.607 116.607 117.344 -0.737 RESID 127 (L): HA 3.888 3.888 3.905 -0.017 RESID 127 (L): C 177.241 177.241 176.449 0.792 RESID 127 (L): CA 57.037 57.037 57.007 0.030 RESID 127 (L): CB 44.944 44.944 42.011 2.933 RESID 127 (L): H 8.129 8.129 7.687 0.442 RESID 128 (A): N 116.230 116.230 115.096 1.134 RESID 128 (A): HA 4.556 4.556 4.710 -0.154 RESID 128 (A): C 177.739 177.739 175.463 2.276 RESID 128 (A): CA 51.924 51.924 51.146 0.778 RESID 128 (A): CB 23.349 23.349 21.604 1.745 RESID 128 (A): H 6.989 6.989 7.163 -0.174 RESID 129 (Q): N 122.261 122.261 119.305 2.956 RESID 129 (Q): HA 4.193 4.193 4.730 -0.537 RESID 129 (Q): C 176.405 176.405 175.027 1.378 RESID 129 (Q): CA 56.131 56.131 54.896 1.235 RESID 129 (Q): CB 31.112 31.112 31.278 -0.166 RESID 129 (Q): H 9.297 9.297 8.628 0.669 RESID 130 (I): N 124.990 124.990 126.725 -1.735 RESID 130 (I): HA 4.389 4.389 4.216 0.173 RESID 130 (I): C 175.622 175.622 174.779 0.843 RESID 130 (I): CA 61.128 61.128 60.712 0.416 RESID 130 (I): CB 40.502 40.502 37.259 3.243 RESID 130 (I): H 8.241 8.241 8.884 -0.643 RESID 131 (E): N 127.920 127.920 128.310 -0.390 RESID 131 (E): HA 4.459 4.459 4.797 -0.338 RESID 131 (E): C 176.434 176.434 175.866 0.568 RESID 131 (E): CA 55.043 55.043 54.794 0.249 RESID 131 (E): H 8.550 8.550 8.442 0.108 RESID 132 (G): N 110.782 110.782 113.544 -2.762 RESID 132 (G): C 176.678 176.678 172.971 3.707 RESID 132 (G): CA 45.486 45.486 43.651 1.835 RESID 132 (G): H 8.803 8.803 8.631 0.172 RESID 133 (V): N 122.743 122.743 119.134 3.609 RESID 133 (V): HA 4.458 4.458 4.569 -0.111 RESID 133 (V): C 171.962 171.962 173.879 -1.917 RESID 133 (V): CA 60.701 60.701 62.083 -1.382 RESID 133 (V): CB 37.576 37.576 36.150 1.427 RESID 133 (V): H 8.218 8.218 8.550 -0.332 RESID 134 (V): N 129.436 129.436 128.047 1.389 RESID 134 (V): HA 4.246 4.246 4.769 -0.523 RESID 134 (V): C 175.045 175.045 174.596 0.449 RESID 134 (V): CA 60.410 60.410 59.507 0.903 RESID 134 (V): H 7.724 7.724 8.249 -0.525 RESID 135 (P): HA 4.009 4.009 4.526 -0.517 RESID 135 (P): CA 64.896 64.896 64.324 0.572 RESID 135 (P): CB 32.700 32.700 31.851 0.849 RESID 136 (F): N 114.326 114.326 117.118 -2.792 RESID 136 (F): HA 4.151 4.151 4.638 -0.487 RESID 136 (F): C 176.141 176.141 176.591 -0.450 RESID 136 (F): CA 56.884 56.884 58.655 -1.771 RESID 136 (F): CB 39.774 39.774 38.702 1.072 RESID 136 (F): H 6.836 6.836 7.797 -0.961 RESID 137 (G): N 104.766 104.766 105.818 -1.052 RESID 137 (G): C 174.293 174.293 174.145 0.148 RESID 137 (G): CA 46.785 46.785 45.272 1.513 RESID 137 (G): H 8.246 8.246 8.169 0.077 RESID 138 (A): N 121.881 121.881 120.645 1.236 RESID 138 (A): HA 3.781 3.781 3.991 -0.210 RESID 138 (A): C 176.160 176.160 177.366 -1.206 RESID 138 (A): CA 54.910 54.910 52.513 2.397 RESID 138 (A): CB 19.327 19.327 17.475 1.852 RESID 138 (A): H 8.006 8.006 8.203 -0.197 RESID 139 (N): N 113.333 113.333 120.013 -6.680 RESID 139 (N): HA 4.453 4.453 4.573 -0.120 RESID 139 (N): C 178.321 178.321 175.298 3.023 RESID 139 (N): CA 53.258 53.258 54.991 -1.733 RESID 139 (N): CB 39.189 39.189 39.020 0.169 RESID 139 (N): H 7.816 7.816 8.991 -1.175 RESID 140 (N): N 122.304 122.304 116.702 5.602 RESID 140 (N): HA 4.091 4.091 4.960 -0.869 RESID 140 (N): C 176.004 176.004 173.758 2.246 RESID 140 (N): CA 54.250 54.250 52.292 1.958 RESID 140 (N): CB 40.114 40.114 41.244 -1.130 RESID 140 (N): H 7.583 7.583 7.560 0.023 RESID 141 (A): N 121.529 121.529 120.643 0.886 RESID 141 (A): HA 3.629 3.629 4.237 -0.608 RESID 141 (A): C 175.797 175.797 176.695 -0.898 RESID 141 (A): CA 54.391 54.391 52.668 1.723 RESID 141 (A): CB 20.390 20.390 19.574 0.816 RESID 141 (A): H 7.986 7.986 8.287 -0.301 RESID 142 (F): N 113.439 113.439 117.336 -3.897 RESID 142 (F): C 178.900 178.900 175.872 3.028 RESID 142 (F): CB 42.402 42.402 39.499 2.903 RESID 142 (F): H 8.092 8.092 7.413 0.679 RESID 143 (T): N 114.555 114.555 117.083 -2.528 RESID 143 (T): HA 5.039 5.039 4.615 0.424 RESID 143 (T): C 177.259 177.259 174.177 3.082 RESID 143 (T): CA 61.022 61.022 63.130 -2.108 RESID 143 (T): H 7.856 7.856 8.368 -0.512 RESID 144 (M): N 123.225 123.225 124.773 -1.548 RESID 144 (M): HA 4.861 4.861 5.047 -0.186 RESID 144 (M): C 173.150 173.150 173.350 -0.200 RESID 144 (M): CA 53.809 53.809 52.168 1.641 RESID 144 (M): CB 37.419 37.419 33.700 3.719 RESID 144 (M): H 8.720 8.720 8.254 0.466 RESID 145 (P): HA 4.257 4.257 5.314 -1.057 RESID 145 (P): CA 63.520 63.520 62.654 0.867 RESID 145 (P): CB 33.585 33.585 32.279 1.306 RESID 146 (L): N 117.009 117.009 120.538 -3.529 RESID 146 (L): HA 4.333 4.333 4.877 -0.544 RESID 146 (L): C 174.470 174.470 174.473 -0.003 RESID 146 (L): CA 54.218 54.218 53.840 0.378 RESID 146 (L): CB 47.198 47.198 46.584 0.614 RESID 146 (L): H 7.300 7.300 8.087 -0.787 RESID 147 (H): N 128.727 128.727 121.794 6.933 RESID 147 (H): HA 4.703 4.703 5.400 -0.697 RESID 147 (H): C 175.525 175.525 174.360 1.165 RESID 147 (H): CA 56.550 56.550 54.630 1.920 RESID 147 (H): CB 33.193 33.193 32.014 1.179 RESID 147 (H): H 9.005 9.005 8.318 0.687 RESID 148 (M): N 127.504 127.504 121.429 6.075 RESID 148 (M): HA 5.093 5.093 5.074 0.019 RESID 148 (M): C 176.063 176.063 176.098 -0.035 RESID 148 (M): CA 55.102 55.102 53.851 1.251 RESID 148 (M): CB 37.754 37.754 35.455 2.299 RESID 148 (M): H 8.577 8.577 8.484 0.093 RESID 149 (T): N 117.214 117.214 115.953 1.261 RESID 149 (T): HA 4.442 4.442 4.814 -0.372 RESID 149 (T): C 175.611 175.611 173.015 2.596 RESID 149 (T): CA 62.210 62.210 62.218 -0.008 RESID 149 (T): CB 71.462 71.462 71.410 0.052 RESID 149 (T): H 8.562 8.562 8.449 0.113 RESID 150 (F): N 123.446 123.446 125.194 -1.748 RESID 150 (F): HA 4.763 4.763 5.312 -0.549 RESID 150 (F): C 173.281 173.281 174.832 -1.551 RESID 150 (F): CA 57.166 57.166 56.664 0.502 RESID 150 (F): CB 43.215 43.215 40.851 2.364 RESID 150 (F): H 8.063 8.063 8.558 -0.495 RESID 151 (W): N 124.626 124.626 124.437 0.189 RESID 151 (W): HA 4.737 4.737 5.266 -0.529 RESID 151 (W): C 174.581 174.581 175.862 -1.281 RESID 151 (W): CA 55.662 55.662 56.262 -0.600 RESID 151 (W): CB 33.560 33.560 32.299 1.261 RESID 151 (W): H 8.705 8.705 8.565 0.140 RESID 152 (G): N 107.917 107.917 111.139 -3.222 RESID 152 (G): C 176.205 176.205 172.073 4.132 RESID 152 (G): CA 47.404 47.404 45.587 1.817 RESID 152 (G): H 8.056 8.056 8.611 -0.555 RESID 153 (K): N 121.060 121.060 119.034 2.026 RESID 153 (K): HA 4.399 4.399 4.721 -0.322 RESID 153 (K): C 172.347 172.347 177.086 -4.739 RESID 153 (K): CA 55.953 55.953 54.996 0.957 RESID 153 (K): CB 34.447 34.447 33.769 0.678 RESID 153 (K): H 8.806 8.806 8.480 0.326 RESID 154 (E): N 126.172 126.172 121.437 4.735 RESID 154 (E): HA 3.722 3.722 4.028 -0.306 RESID 154 (E): C 179.543 179.543 178.784 0.759 RESID 154 (E): CA 61.053 61.053 59.815 1.238 RESID 154 (E): CB 30.568 30.568 29.319 1.249 RESID 154 (E): H 9.110 9.110 8.968 0.142 RESID 155 (E): N 116.044 116.044 118.119 -2.075 RESID 155 (E): HA 3.939 3.939 4.071 -0.132 RESID 155 (E): C 179.288 179.288 178.450 0.838 RESID 155 (E): CA 59.609 59.609 58.980 0.629 RESID 155 (E): CB 29.862 29.862 28.981 0.881 RESID 155 (E): H 9.054 9.054 8.831 0.223 RESID 156 (N): N 117.975 117.975 117.987 -0.012 RESID 156 (N): HA 4.861 4.861 4.646 0.215 RESID 156 (N): C 177.764 177.764 177.093 0.671 RESID 156 (N): CA 53.787 53.787 54.786 -0.999 RESID 156 (N): CB 41.140 41.140 38.436 2.704 RESID 156 (N): H 8.049 8.049 7.583 0.466 RESID 157 (R): N 123.887 123.887 120.872 3.015 RESID 157 (R): HA 1.923 1.923 3.793 -1.870 RESID 157 (R): C 175.069 175.069 178.028 -2.959 RESID 157 (R): CA 61.298 61.298 59.054 2.244 RESID 157 (R): CB 32.175 32.175 29.803 2.372 RESID 157 (R): H 7.438 7.438 8.224 -0.786 RESID 158 (K): N 120.763 120.763 120.345 0.418 RESID 158 (K): HA 3.557 3.557 4.133 -0.576 RESID 158 (K): C 179.222 179.222 178.039 1.183 RESID 158 (K): CA 60.250 60.250 59.190 1.060 RESID 158 (K): CB 32.547 32.547 32.328 0.219 RESID 158 (K): H 8.281 8.281 7.713 0.568 RESID 159 (A): N 122.126 122.126 122.265 -0.139 RESID 159 (A): HA 3.815 3.815 4.145 -0.330 RESID 159 (A): C 178.401 178.401 179.871 -1.470 RESID 159 (A): CA 55.847 55.847 54.863 0.984 RESID 159 (A): CB 19.474 19.474 18.062 1.411 RESID 159 (A): H 7.869 7.869 7.727 0.142 RESID 160 (V): N 118.843 118.843 118.610 0.233 RESID 160 (V): HA 3.027 3.027 3.382 -0.355 RESID 160 (V): C 182.541 182.541 177.843 4.698 RESID 160 (V): CA 68.174 68.174 66.237 1.937 RESID 160 (V): CB 32.228 32.228 30.344 1.884 RESID 160 (V): H 7.400 7.400 7.967 -0.567 RESID 161 (S): N 115.825 115.825 114.280 1.545 RESID 161 (S): HA 3.494 3.494 4.063 -0.569 RESID 161 (S): C 177.700 177.700 176.476 1.224 RESID 161 (S): CA 63.517 63.517 61.932 1.585 RESID 161 (S): CB 63.530 63.530 63.092 0.438 RESID 161 (S): H 7.781 7.781 7.619 0.162 RESID 162 (D): N 122.654 122.654 120.482 2.172 RESID 162 (D): HA 4.024 4.024 4.349 -0.325 RESID 162 (D): C 181.188 181.188 178.340 2.848 RESID 162 (D): CA 58.147 58.147 57.331 0.816 RESID 162 (D): CB 40.761 40.761 41.029 -0.268 RESID 162 (D): H 9.024 9.024 7.903 1.121 RESID 163 (Q): N 121.737 121.737 120.032 1.705 RESID 163 (Q): HA 3.917 3.917 4.192 -0.275 RESID 163 (Q): C 179.677 179.677 178.630 1.047 RESID 163 (Q): CA 58.897 58.897 58.517 0.380 RESID 163 (Q): CB 27.137 27.137 28.507 -1.370 RESID 163 (Q): H 7.306 7.306 7.671 -0.365 RESID 164 (L): N 118.164 118.164 119.769 -1.605 RESID 164 (L): HA 3.745 3.745 4.157 -0.412 RESID 164 (L): C 178.357 178.357 179.767 -1.410 RESID 164 (L): CA 59.308 59.308 57.692 1.616 RESID 164 (L): CB 41.517 41.517 41.655 -0.138 RESID 164 (L): H 7.537 7.537 8.022 -0.485 RESID 165 (K): N 122.529 122.529 118.346 4.183 RESID 165 (K): HA 3.908 3.908 4.132 -0.224 RESID 165 (K): C 180.698 180.698 178.409 2.289 RESID 165 (K): CA 60.571 60.571 58.477 2.094 RESID 165 (K): CB 33.353 33.353 31.952 1.401 RESID 165 (K): H 8.155 8.155 7.843 0.312 RESID 166 (K): N 121.075 121.075 118.210 2.865 RESID 166 (K): HA 3.667 3.667 4.019 -0.352 RESID 166 (K): C 181.334 181.334 178.455 2.879 RESID 166 (K): CA 59.706 59.706 58.744 0.962 RESID 166 (K): H 7.549 7.549 7.874 -0.325 RESID 167 (H): N 116.575 116.575 114.715 1.860 RESID 167 (H): HA 4.151 4.151 4.725 -0.574 RESID 167 (H): C 177.661 177.661 176.398 1.263 RESID 167 (H): CA 56.833 56.833 56.877 -0.044 RESID 167 (H): CB 33.847 33.847 30.740 3.107 RESID 167 (H): H 7.033 7.033 7.749 -0.716 RESID 168 (G): N 107.239 107.239 107.893 -0.654 RESID 168 (G): C 174.754 174.754 173.943 0.811 RESID 168 (G): CA 46.379 46.379 45.717 0.662 RESID 168 (G): H 7.472 7.472 8.198 -0.726 RESID 169 (F): N 120.389 120.389 119.432 0.957 RESID 169 (F): C 174.695 174.695 173.807 0.888 RESID 169 (F): CB 42.999 42.999 41.962 1.037 RESID 169 (F): H 7.674 7.674 7.521 0.153 RESID 170 (K): N 121.445 121.445 121.553 -0.108 RESID 170 (K): HA 4.070 4.070 4.744 -0.674 RESID 170 (K): C 174.927 174.927 174.582 0.345 RESID 170 (K): CA 56.553 56.553 55.741 0.812 RESID 170 (K): CB 35.661 35.661 36.056 -0.395 RESID 170 (K): H 8.062 8.062 8.614 -0.552 N HA C CA CB H RESID 52 (D): 0.951 -0.277 -1.122 -1.057 1.242 -0.449 RESID 53 (E): 3.070 -0.247 0.624 -0.414 2.220 -1.080 RESID 54 (E): 5.323 -0.613 0.457 1.940 1.024 0.420 RESID 55 (V): 4.349 -0.051 0.643 -1.038 1.726 0.595 RESID 56 (D): 2.334 -0.410 1.131 0.495 0.569 -0.104 RESID 57 (S): -1.733 -0.455 -0.074 1.125 1.123 -0.835 RESID 58 (V): -0.957 -0.247 -0.090 0.165 2.382 0.268 RESID 59 (L): -1.956 -0.965 2.237 0.612 0.419 -0.509 RESID 60 (F): -0.333 -0.016 1.848 -2.900 -1.390 0.390 RESID 61 (G): -0.069 ----- -0.436 0.758 ----- -0.639 RESID 62 (S): 0.179 0.105 -1.159 0.857 2.542 0.279 RESID 63 (L): -2.895 -0.513 -0.401 1.617 4.327 0.210 RESID 64 (R): 7.622 -0.647 1.711 1.126 -1.762 -0.068 RESID 65 (G): 3.216 ----- 0.548 0.783 ----- 0.577 RESID 66 (H): -0.468 -0.278 -1.101 4.462 6.068 -1.879 RESID 67 (V): -2.998 0.201 -0.377 -0.588 1.825 0.769 RESID 68 (V): -5.272 0.765 -0.394 -3.841 4.481 1.385 RESID 69 (G): 1.379 ----- 0.628 1.106 ----- 1.025 RESID 70 (L): -5.670 -0.030 2.111 1.043 -0.004 -0.615 RESID 71 (R): -1.082 -0.295 0.497 -0.050 0.395 0.556 RESID 72 (Y): -1.551 -0.388 -1.181 -2.114 -0.885 -0.372 RESID 73 (Y): 2.178 -0.664 0.043 -1.681 ----- -1.006 RESID 74 (T): -3.678 -0.186 1.924 -0.167 0.127 0.126 RESID 75 (G): -0.229 ----- 0.938 1.298 ----- -0.738 RESID 76 (V): 7.692 -0.378 2.751 2.370 0.584 0.255 RESID 77 (V): 4.392 -0.403 -0.095 0.908 2.232 0.677 RESID 78 (N): 2.244 -0.179 -1.712 -0.923 2.596 -0.828 RESID 79 (N): -1.799 -0.630 3.028 0.181 0.662 -0.817 RESID 80 (N): 3.665 -1.247 -0.140 4.465 0.247 0.849 RESID 81 (E): -0.634 -0.301 0.499 0.841 2.409 -0.646 RESID 82 (M): 3.244 -0.078 1.374 2.276 -0.755 -0.655 RESID 83 (V): -4.021 -0.951 0.773 0.889 -1.397 -0.765 RESID 84 (A): 2.829 -0.436 1.361 0.282 0.307 -0.078 RESID 85 (L): -1.419 -0.266 0.988 -0.252 0.443 0.066 RESID 86 (Q): 1.416 -0.391 1.754 1.542 0.774 -0.205 RESID 87 (R): 7.460 ----- 1.504 ----- -0.843 0.644 RESID 88 (D): -1.623 0.109 ----- -0.363 -0.117 -0.347 RESID 89 (P): ----- 0.140 0.909 0.535 0.909 ----- RESID 90 (N): -0.948 -0.215 0.032 -0.320 -0.127 -0.478 RESID 91 (N): 5.117 -0.879 ----- 2.102 0.241 -0.779 RESID 92 (P): ----- -0.574 0.430 0.416 0.159 ----- RESID 93 (Y): -0.080 -0.734 0.529 0.617 0.600 -0.376 RESID 94 (D): -2.393 -0.549 -0.008 0.140 3.631 -1.518 RESID 95 (K): 5.734 -0.142 1.921 1.146 -0.052 0.677 RESID 96 (N): 3.089 -0.456 -1.861 -0.032 0.980 -0.090 RESID 97 (A): -5.288 -0.854 ----- 2.116 2.009 -0.542 RESID 98 (I): 0.159 -0.520 1.557 2.544 1.826 0.852 RESID 99 (K): 0.612 -0.471 1.162 2.876 1.248 0.147 RESID 100 (V): -1.962 -0.218 -0.202 0.307 ----- -0.465 RESID 101 (N): 0.178 -0.511 0.570 0.397 1.534 0.520 RESID 102 (N): -2.189 -0.256 2.688 -0.742 0.570 -0.040 RESID 103 (V): -0.861 -0.372 -0.041 1.623 0.621 0.513 RESID 104 (N): 0.403 -0.152 0.245 0.312 0.759 -1.275 RESID 105 (G): 0.111 ----- 1.004 1.284 ----- -0.087 RESID 106 (N): 1.395 -0.387 1.126 1.071 -0.264 -1.039 RESID 107 (Q): 4.758 0.121 1.293 2.578 ----- -0.058 RESID 108 (V): 3.652 -0.675 1.225 1.438 1.922 1.435 RESID 109 (G): -3.336 ----- 2.141 2.094 ----- -0.974 RESID 110 (H): 6.910 0.205 1.300 1.946 0.529 0.672 RESID 111 (L): -4.225 -0.433 0.574 2.448 1.927 -0.331 RESID 112 (K): 0.175 -0.306 0.320 2.718 1.706 -0.727 RESID 113 (K): 4.767 -0.217 1.221 2.920 0.772 0.924 RESID 114 (E): 4.000 0.160 1.496 3.404 1.044 1.242 RESID 115 (L): 0.161 -0.384 0.689 1.804 2.314 -0.483 RESID 116 (A): 3.013 -0.425 0.388 2.009 0.063 -0.151 RESID 117 (G): -3.153 ----- 5.087 1.348 ----- -0.036 RESID 118 (A): -0.928 -0.512 -3.619 0.231 2.005 -0.470 RESID 119 (L): -3.815 -0.490 0.423 0.672 1.956 0.172 RESID 120 (A): 3.211 -0.601 1.055 3.377 -0.857 0.687 RESID 121 (Y): -2.411 -0.694 1.758 2.257 2.921 0.137 RESID 122 (I): -1.127 -0.123 1.952 1.089 1.714 -0.840 RESID 123 (M): -0.619 -0.187 ----- 1.585 ----- 0.227 RESID 124 (D): 3.747 -0.404 0.579 1.376 -0.576 1.031 RESID 125 (N): -1.949 -0.252 3.573 1.640 0.526 -0.768 RESID 126 (K): 1.399 -0.306 -3.287 1.026 0.701 -0.179 RESID 127 (L): -0.737 -0.017 0.792 0.030 2.933 0.442 RESID 128 (A): 1.134 -0.154 2.276 0.778 1.745 -0.174 RESID 129 (Q): 2.956 -0.537 1.378 1.235 -0.166 0.669 RESID 130 (I): -1.735 0.173 0.843 0.416 3.243 -0.643 RESID 131 (E): -0.390 -0.338 0.568 0.249 ----- 0.108 RESID 132 (G): -2.762 ----- 3.707 1.835 ----- 0.172 RESID 133 (V): 3.609 -0.111 -1.917 -1.382 1.427 -0.332 RESID 134 (V): 1.389 -0.523 0.449 0.903 ----- -0.525 RESID 135 (P): ----- -0.517 ----- 0.572 0.849 ----- RESID 136 (F): -2.792 -0.487 -0.450 -1.771 1.072 -0.961 RESID 137 (G): -1.052 ----- 0.148 1.513 ----- 0.077 RESID 138 (A): 1.236 -0.210 -1.206 2.397 1.852 -0.197 RESID 139 (N): -6.680 -0.120 3.023 -1.733 0.169 -1.175 RESID 140 (N): 5.602 -0.869 2.246 1.958 -1.130 0.023 RESID 141 (A): 0.886 -0.608 -0.898 1.723 0.816 -0.301 RESID 142 (F): -3.897 ----- 3.028 ----- 2.903 0.679 RESID 143 (T): -2.528 0.424 3.082 -2.108 ----- -0.512 RESID 144 (M): -1.548 -0.186 -0.200 1.641 3.719 0.466 RESID 145 (P): ----- -1.057 ----- 0.867 1.306 ----- RESID 146 (L): -3.529 -0.544 -0.003 0.378 0.614 -0.787 RESID 147 (H): 6.933 -0.697 1.165 1.920 1.179 0.687 RESID 148 (M): 6.075 0.019 -0.035 1.251 2.299 0.093 RESID 149 (T): 1.261 -0.372 2.596 -0.008 0.052 0.113 RESID 150 (F): -1.748 -0.549 -1.551 0.502 2.364 -0.495 RESID 151 (W): 0.189 -0.529 -1.281 -0.600 1.261 0.140 RESID 152 (G): -3.222 ----- 4.132 1.817 ----- -0.555 RESID 153 (K): 2.026 -0.322 -4.739 0.957 0.678 0.326 RESID 154 (E): 4.735 -0.306 0.759 1.238 1.249 0.142 RESID 155 (E): -2.075 -0.132 0.838 0.629 0.881 0.223 RESID 156 (N): -0.012 0.215 0.671 -0.999 2.704 0.466 RESID 157 (R): 3.015 -1.870 -2.959 2.244 2.372 -0.786 RESID 158 (K): 0.418 -0.576 1.183 1.060 0.219 0.568 RESID 159 (A): -0.139 -0.330 -1.470 0.984 1.411 0.142 RESID 160 (V): 0.233 -0.355 4.698 1.937 1.884 -0.567 RESID 161 (S): 1.545 -0.569 1.224 1.585 0.438 0.162 RESID 162 (D): 2.172 -0.325 2.848 0.816 -0.268 1.121 RESID 163 (Q): 1.705 -0.275 1.047 0.380 -1.370 -0.365 RESID 164 (L): -1.605 -0.412 -1.410 1.616 -0.138 -0.485 RESID 165 (K): 4.183 -0.224 2.289 2.094 1.401 0.312 RESID 166 (K): 2.865 -0.352 2.879 0.962 ----- -0.325 RESID 167 (H): 1.860 -0.574 1.263 -0.044 3.107 -0.716 RESID 168 (G): -0.654 ----- 0.811 0.662 ----- -0.726 RESID 169 (F): 0.957 ----- 0.888 ----- 1.037 0.153 RESID 170 (K): -0.108 -0.674 0.345 0.812 -0.395 -0.552 DATA CS_STAT_INFO N RMS: 3.121 ppm Count: 115 Average Difference: -0.541 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.533 ppm Count: 128 Average Difference: 0.361 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.744 ppm Count: 114 Average Difference: -0.717 +/- 1.597 ppm DATA CS_STAT_INFO CA RMS: 1.594 ppm Count: 117 Average Difference: -0.868 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.739 ppm Count: 101 Average Difference: -1.103 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 115 Average Difference: 0.086 +/- 0.641 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.568 -0.436 RESID 51 (S): C 175.388 175.388 174.846 0.542 RESID 51 (S): CA 59.546 59.546 59.018 0.528 RESID 51 (S): CB 64.627 64.627 63.748 0.879 RESID 52 (D): N 122.751 122.751 121.796 0.955 RESID 52 (D): HA 4.228 4.228 4.468 -0.240 RESID 52 (D): C 177.122 177.122 177.358 -0.236 RESID 52 (D): CA 55.747 55.747 56.587 -0.840 RESID 52 (D): CB 41.668 41.668 40.625 1.043 RESID 52 (D): H 8.271 8.271 8.395 -0.124 RESID 53 (E): N 120.650 120.650 117.435 3.215 RESID 53 (E): HA 3.915 3.915 4.427 -0.512 RESID 53 (E): C 177.380 177.380 176.600 0.780 RESID 53 (E): CA 57.670 57.670 56.284 1.386 RESID 53 (E): CB 31.096 31.096 30.377 0.719 RESID 53 (E): H 7.911 7.911 8.030 -0.119 RESID 54 (E): N 122.537 122.537 120.629 1.908 RESID 54 (E): HA 3.982 3.982 4.803 -0.821 RESID 54 (E): C 177.364 177.364 175.756 1.608 RESID 54 (E): CA 57.235 57.235 55.047 2.188 RESID 54 (E): CB 30.913 30.913 30.336 0.577 RESID 54 (E): H 7.938 7.938 7.527 0.411 RESID 55 (V): N 121.421 121.421 121.289 0.132 RESID 55 (V): HA 3.820 3.820 4.314 -0.494 RESID 55 (V): C 176.642 176.642 175.120 1.522 RESID 55 (V): CA 63.079 63.079 61.748 1.331 RESID 55 (V): CB 33.839 33.839 31.924 1.915 RESID 55 (V): H 7.773 7.773 8.269 -0.496 RESID 56 (D): N 124.256 124.256 123.584 0.672 RESID 56 (D): HA 4.321 4.321 4.776 -0.455 RESID 56 (D): C 176.628 176.628 175.742 0.886 RESID 56 (D): CA 55.306 55.306 54.333 0.973 RESID 56 (D): CB 41.796 41.796 40.548 1.248 RESID 56 (D): H 8.109 8.109 8.091 0.018 RESID 57 (S): N 116.602 116.602 118.316 -1.714 RESID 57 (S): HA 4.171 4.171 4.544 -0.373 RESID 57 (S): C 174.493 174.493 174.805 -0.312 RESID 57 (S): CA 59.127 59.127 57.803 1.324 RESID 57 (S): CB 65.240 65.240 63.996 1.244 RESID 57 (S): H 7.650 7.650 8.420 -0.770 RESID 58 (V): N 121.062 121.062 119.988 1.074 RESID 58 (V): HA 4.343 4.343 4.633 -0.290 RESID 58 (V): C 175.102 175.102 175.391 -0.289 RESID 58 (V): CA 60.699 60.699 60.378 0.321 RESID 58 (V): CB 35.738 35.738 34.126 1.612 RESID 58 (V): H 9.140 9.140 8.322 0.818 RESID 59 (L): N 124.289 124.289 124.896 -0.607 RESID 59 (L): HA 3.208 3.208 4.239 -1.031 RESID 59 (L): C 178.716 178.716 176.770 1.946 RESID 59 (L): CA 55.431 55.431 54.941 0.490 RESID 59 (L): CB 42.527 42.527 41.702 0.825 RESID 59 (L): H 7.899 7.899 8.311 -0.412 RESID 60 (F): N 127.867 127.867 127.842 0.025 RESID 60 (F): HA 4.621 4.621 4.444 0.177 RESID 60 (F): C 177.138 177.138 175.246 1.892 RESID 60 (F): CA 55.668 55.668 59.656 -3.988 RESID 60 (F): CB 38.542 38.542 40.422 -1.880 RESID 60 (F): H 8.895 8.895 8.495 0.400 RESID 61 (G): N 104.204 104.204 104.590 -0.386 RESID 61 (G): C 171.354 171.354 171.773 -0.419 RESID 61 (G): CA 45.147 45.147 44.549 0.598 RESID 61 (G): H 6.803 6.803 7.370 -0.567 RESID 62 (S): N 115.283 115.283 114.810 0.473 RESID 62 (S): HA 5.415 5.415 4.947 0.468 RESID 62 (S): C 172.742 172.742 173.029 -0.287 RESID 62 (S): CA 57.782 57.782 57.228 0.554 RESID 62 (S): CB 68.090 68.090 66.346 1.744 RESID 62 (S): H 8.545 8.545 8.272 0.273 RESID 63 (L): N 120.955 120.955 120.988 -0.033 RESID 63 (L): HA 4.320 4.320 4.690 -0.370 RESID 63 (L): C 175.455 175.455 175.464 -0.009 RESID 63 (L): CA 55.175 55.175 53.948 1.227 RESID 63 (L): CB 48.522 48.522 44.346 4.176 RESID 63 (L): H 8.641 8.641 8.737 -0.096 RESID 64 (R): N 125.221 125.221 119.772 5.449 RESID 64 (R): HA 4.725 4.725 5.510 -0.785 RESID 64 (R): C 176.629 176.629 174.762 1.867 RESID 64 (R): CA 55.584 55.584 54.609 0.975 RESID 64 (R): CB 31.603 31.603 33.023 -1.420 RESID 64 (R): H 8.289 8.289 8.390 -0.101 RESID 65 (G): N 112.442 112.442 109.404 3.038 RESID 65 (G): C 172.784 172.784 171.960 0.824 RESID 65 (G): CA 45.566 45.566 44.927 0.639 RESID 65 (G): H 8.540 8.540 8.115 0.425 RESID 66 (H): N 117.440 117.440 118.122 -0.682 RESID 66 (H): HA 4.984 4.984 5.103 -0.119 RESID 66 (H): C 174.571 174.571 174.517 0.054 RESID 66 (H): CA 57.791 57.791 55.411 2.380 RESID 66 (H): CB 35.851 35.851 32.875 2.976 RESID 66 (H): H 6.699 6.699 8.370 -1.671 RESID 67 (V): N 124.082 124.082 125.335 -1.253 RESID 67 (V): HA 4.080 4.080 4.105 -0.025 RESID 67 (V): C 175.991 175.991 176.392 -0.401 RESID 67 (V): CA 62.350 62.350 62.184 0.166 RESID 67 (V): CB 32.894 32.894 31.014 1.880 RESID 67 (V): H 9.347 9.347 8.413 0.934 RESID 68 (V): N 119.330 119.330 123.521 -4.191 RESID 68 (V): HA 4.983 4.983 4.269 0.714 RESID 68 (V): C 176.940 176.940 177.249 -0.309 RESID 68 (V): CA 60.095 60.095 63.801 -3.706 RESID 68 (V): CB 35.866 35.866 31.541 4.325 RESID 68 (V): H 9.187 9.187 8.023 1.164 RESID 69 (G): N 108.799 108.799 108.343 0.456 RESID 69 (G): C 176.080 176.080 175.528 0.552 RESID 69 (G): CA 47.754 47.754 46.655 1.099 RESID 69 (G): H 9.160 9.160 7.915 1.245 RESID 70 (L): N 115.170 115.170 120.801 -5.631 RESID 70 (L): HA 4.096 4.096 4.209 -0.113 RESID 70 (L): C 180.919 180.919 178.327 2.592 RESID 70 (L): CA 58.104 58.104 56.868 1.236 RESID 70 (L): CB 41.908 41.908 41.488 0.420 RESID 70 (L): H 6.761 6.761 7.450 -0.689 RESID 71 (R): N 114.239 114.239 114.742 -0.503 RESID 71 (R): HA 3.749 3.749 4.059 -0.310 RESID 71 (R): C 177.953 177.953 177.672 0.281 RESID 71 (R): CA 58.113 58.113 56.891 1.222 RESID 71 (R): CB 30.068 30.068 29.457 0.611 RESID 71 (R): H 8.167 8.167 7.689 0.478 RESID 72 (Y): N 119.348 119.348 121.148 -1.800 RESID 72 (Y): HA 3.815 3.815 3.961 -0.146 RESID 72 (Y): C 174.749 174.749 176.434 -1.685 RESID 72 (Y): CA 58.814 58.814 61.368 -2.554 RESID 72 (Y): CB 37.817 37.817 38.521 -0.704 RESID 72 (Y): H 7.333 7.333 7.961 -0.628 RESID 73 (Y): N 117.827 117.827 113.713 4.114 RESID 73 (Y): HA 3.769 3.769 4.637 -0.868 RESID 73 (Y): C 176.716 176.716 176.847 -0.131 RESID 73 (Y): CA 57.384 57.384 59.498 -2.114 RESID 73 (Y): H 6.986 6.986 8.466 -1.480 RESID 74 (T): N 108.253 108.253 107.590 0.663 RESID 74 (T): HA 4.339 4.339 4.460 -0.121 RESID 74 (T): C 177.109 177.109 175.067 2.042 RESID 74 (T): CA 61.869 61.869 62.575 -0.706 RESID 74 (T): CB 70.817 70.817 70.954 -0.137 RESID 74 (T): H 8.350 8.350 8.346 0.004 RESID 75 (G): N 111.655 111.655 110.027 1.628 RESID 75 (G): C 173.903 173.903 174.349 -0.446 RESID 75 (G): CA 47.066 47.066 45.043 2.023 RESID 75 (G): H 7.589 7.589 8.343 -0.754 RESID 76 (V): N 122.677 122.677 116.701 5.976 RESID 76 (V): HA 4.159 4.159 4.108 0.051 RESID 76 (V): C 176.771 176.771 175.105 1.666 RESID 76 (V): CA 61.795 61.795 62.658 -0.863 RESID 76 (V): CB 35.413 35.413 32.160 3.253 RESID 76 (V): H 7.683 7.683 7.467 0.216 RESID 77 (V): N 123.680 123.680 123.892 -0.212 RESID 77 (V): HA 4.057 4.057 4.273 -0.216 RESID 77 (V): C 173.920 173.920 174.284 -0.364 RESID 77 (V): CA 61.073 61.073 60.255 0.818 RESID 77 (V): CB 36.582 36.582 35.451 1.131 RESID 77 (V): H 8.470 8.470 7.838 0.632 RESID 78 (N): N 121.071 121.071 125.156 -4.085 RESID 78 (N): HA 4.510 4.510 4.671 -0.161 RESID 78 (N): C 174.637 174.637 175.949 -1.312 RESID 78 (N): CA 52.136 52.136 53.516 -1.380 RESID 78 (N): CB 42.117 42.117 39.610 2.507 RESID 78 (N): H 7.519 7.519 8.864 -1.345 RESID 79 (N): N 117.674 117.674 119.821 -2.147 RESID 79 (N): HA 3.785 3.785 4.409 -0.624 RESID 79 (N): C 177.430 177.430 174.659 2.771 RESID 79 (N): CA 55.865 55.865 56.075 -0.210 RESID 79 (N): CB 39.073 39.073 38.640 0.433 RESID 79 (N): H 8.069 8.069 8.908 -0.839 RESID 80 (N): N 117.097 117.097 111.987 5.110 RESID 80 (N): HA 3.835 3.835 4.836 -1.001 RESID 80 (N): C 174.497 174.497 174.625 -0.128 RESID 80 (N): CA 55.890 55.890 51.950 3.940 RESID 80 (N): CB 38.364 38.364 38.172 0.192 RESID 80 (N): H 8.810 8.810 8.200 0.610 RESID 81 (E): N 120.093 120.093 121.961 -1.868 RESID 81 (E): HA 4.056 4.056 4.277 -0.221 RESID 81 (E): C 176.013 176.013 175.203 0.810 RESID 81 (E): CA 56.903 56.903 56.602 0.301 RESID 81 (E): CB 33.459 33.459 30.637 2.822 RESID 81 (E): H 7.224 7.224 7.674 -0.450 RESID 82 (M): N 121.855 121.855 125.822 -3.967 RESID 82 (M): HA 4.633 4.633 4.800 -0.167 RESID 82 (M): C 176.181 176.181 175.504 0.677 RESID 82 (M): CA 56.515 56.515 54.483 2.032 RESID 82 (M): CB 34.397 34.397 33.008 1.389 RESID 82 (M): H 7.834 7.834 8.441 -0.607 RESID 83 (V): N 112.666 112.666 119.336 -6.670 RESID 83 (V): HA 4.241 4.241 4.791 -0.550 RESID 83 (V): C 174.847 174.847 174.017 0.830 RESID 83 (V): CA 59.792 59.792 59.358 0.434 RESID 83 (V): CB 34.747 34.747 34.355 0.392 RESID 83 (V): H 7.395 7.395 7.980 -0.585 RESID 84 (A): N 124.024 124.024 121.761 2.263 RESID 84 (A): HA 4.393 4.393 4.794 -0.401 RESID 84 (A): C 176.681 176.681 175.823 0.858 RESID 84 (A): CA 51.363 51.363 50.339 1.024 RESID 84 (A): CB 22.694 22.694 22.076 0.619 RESID 84 (A): H 8.571 8.571 8.667 -0.096 RESID 85 (L): N 122.948 122.948 125.414 -2.466 RESID 85 (L): HA 4.695 4.695 4.633 0.062 RESID 85 (L): C 177.702 177.702 176.768 0.934 RESID 85 (L): CA 54.511 54.511 55.332 -0.821 RESID 85 (L): CB 43.062 43.062 41.451 1.611 RESID 85 (L): H 8.109 8.109 8.792 -0.683 RESID 86 (Q): N 124.316 124.316 125.470 -1.154 RESID 86 (Q): HA 4.345 4.345 4.637 -0.292 RESID 86 (Q): C 176.050 176.050 175.084 0.966 RESID 86 (Q): CA 55.028 55.028 54.395 0.633 RESID 86 (Q): CB 33.859 33.859 32.095 1.764 RESID 86 (Q): H 8.483 8.483 8.513 -0.030 RESID 87 (R): N 130.047 130.047 123.838 6.209 RESID 87 (R): C 177.068 177.068 176.092 0.976 RESID 87 (R): CB 30.030 30.030 31.053 -1.023 RESID 87 (R): H 9.130 9.130 8.667 0.463 RESID 88 (D): N 119.223 119.223 119.779 -0.556 RESID 88 (D): HA 4.908 4.908 4.592 0.316 RESID 88 (D): CA 51.677 51.677 52.943 -1.266 RESID 88 (D): CB 43.123 43.123 40.431 2.692 RESID 88 (D): H 7.849 7.849 8.196 -0.347 RESID 89 (P): HA 4.579 4.579 4.447 0.132 RESID 89 (P): C 177.589 177.589 176.355 1.234 RESID 89 (P): CA 64.305 64.305 64.029 0.276 RESID 89 (P): CB 33.195 33.195 32.725 0.470 RESID 90 (N): N 116.029 116.029 115.160 0.869 RESID 90 (N): HA 4.446 4.446 4.727 -0.281 RESID 90 (N): C 175.263 175.263 174.363 0.900 RESID 90 (N): CA 53.252 53.252 53.413 -0.161 RESID 90 (N): CB 39.789 39.789 39.060 0.729 RESID 90 (N): H 7.583 7.583 8.224 -0.641 RESID 91 (N): N 125.053 125.053 120.966 4.087 RESID 91 (N): HA 4.296 4.296 4.764 -0.468 RESID 91 (N): CA 53.608 53.608 52.038 1.569 RESID 91 (N): CB 40.183 40.183 38.429 1.754 RESID 91 (N): H 7.068 7.068 8.267 -1.199 RESID 92 (P): HA 3.773 3.773 4.469 -0.696 RESID 92 (P): C 177.564 177.564 177.984 -0.420 RESID 92 (P): CA 64.860 64.860 64.960 -0.100 RESID 92 (P): CB 32.377 32.377 32.282 0.095 RESID 93 (Y): N 117.807 117.807 116.640 1.167 RESID 93 (Y): HA 3.776 3.776 4.584 -0.808 RESID 93 (Y): C 176.938 176.938 175.799 1.139 RESID 93 (Y): CA 59.903 59.903 58.085 1.818 RESID 93 (Y): CB 39.108 39.108 37.583 1.525 RESID 93 (Y): H 7.920 7.920 8.016 -0.096 RESID 94 (D): N 118.032 118.032 120.602 -2.570 RESID 94 (D): HA 4.189 4.189 4.707 -0.518 RESID 94 (D): C 176.160 176.160 176.538 -0.378 RESID 94 (D): CA 54.581 54.581 52.486 2.095 RESID 94 (D): CB 43.096 43.096 39.400 3.696 RESID 94 (D): H 6.995 6.995 7.986 -0.991 RESID 95 (K): N 127.518 127.518 119.169 8.349 RESID 95 (K): HA 3.945 3.945 4.122 -0.177 RESID 95 (K): C 178.263 178.263 176.715 1.548 RESID 95 (K): CA 59.082 59.082 58.506 0.576 RESID 95 (K): CB 32.387 32.387 32.143 0.244 RESID 95 (K): H 8.470 8.470 8.047 0.423 RESID 96 (N): N 119.054 119.054 116.647 2.407 RESID 96 (N): HA 4.052 4.052 4.545 -0.493 RESID 96 (N): C 173.562 173.562 174.741 -1.179 RESID 96 (N): CA 54.105 54.105 53.643 0.462 RESID 96 (N): CB 39.195 39.195 37.729 1.466 RESID 96 (N): H 7.986 7.986 8.308 -0.322 RESID 97 (A): N 117.654 117.654 123.276 -5.622 RESID 97 (A): HA 3.356 3.356 4.386 -1.030 RESID 97 (A): CA 54.662 54.662 51.610 3.052 RESID 97 (A): CB 20.741 20.741 18.615 2.126 RESID 97 (A): H 6.777 6.777 7.315 -0.538 RESID 98 (I): N 125.202 125.202 126.352 -1.150 RESID 98 (I): HA 3.990 3.990 4.225 -0.235 RESID 98 (I): C 176.276 176.276 175.169 1.107 RESID 98 (I): CA 62.549 62.549 60.944 1.605 RESID 98 (I): CB 42.934 42.934 38.426 4.508 RESID 98 (I): H 8.960 8.960 8.084 0.876 RESID 99 (K): N 127.266 127.266 128.499 -1.233 RESID 99 (K): HA 3.841 3.841 4.654 -0.813 RESID 99 (K): C 175.982 175.982 174.939 1.043 RESID 99 (K): CA 57.388 57.388 56.398 0.990 RESID 99 (K): CB 35.213 35.213 34.590 0.623 RESID 99 (K): H 8.929 8.929 8.494 0.435 RESID 100 (V): N 120.680 120.680 120.469 0.211 RESID 100 (V): HA 4.158 4.158 4.886 -0.728 RESID 100 (V): C 174.786 174.786 173.631 1.155 RESID 100 (V): CA 61.814 61.814 59.755 2.058 RESID 100 (V): H 7.363 7.363 8.283 -0.920 RESID 101 (N): N 127.192 127.192 125.446 1.746 RESID 101 (N): HA 5.074 5.074 5.752 -0.678 RESID 101 (N): C 175.753 175.753 174.100 1.653 RESID 101 (N): CA 51.448 51.448 51.206 0.242 RESID 101 (N): CB 42.130 42.130 42.203 -0.073 RESID 101 (N): H 8.997 8.997 8.685 0.312 RESID 102 (N): N 118.027 118.027 118.163 -0.136 RESID 102 (N): HA 4.561 4.561 4.888 -0.327 RESID 102 (N): C 178.869 178.869 176.871 1.998 RESID 102 (N): CA 51.909 51.909 51.522 0.387 RESID 102 (N): CB 40.117 40.117 39.267 0.851 RESID 102 (N): H 8.255 8.255 8.096 0.159 RESID 103 (V): N 118.129 118.129 119.055 -0.926 RESID 103 (V): HA 3.511 3.511 3.922 -0.411 RESID 103 (V): C 176.966 176.966 176.710 0.256 RESID 103 (V): CA 65.684 65.684 64.586 1.098 RESID 103 (V): CB 32.615 32.615 31.992 0.623 RESID 103 (V): H 8.851 8.851 8.850 0.001 RESID 104 (N): N 117.864 117.864 117.474 0.390 RESID 104 (N): HA 4.495 4.495 4.672 -0.177 RESID 104 (N): C 176.162 176.162 175.847 0.315 RESID 104 (N): CA 54.139 54.139 53.364 0.775 RESID 104 (N): CB 40.167 40.167 38.912 1.255 RESID 104 (N): H 7.146 7.146 8.473 -1.327 RESID 105 (G): N 108.029 108.029 106.493 1.536 RESID 105 (G): C 174.349 174.349 174.033 0.316 RESID 105 (G): CA 46.019 46.019 44.895 1.124 RESID 105 (G): H 7.867 7.867 7.773 0.094 RESID 106 (N): N 119.971 119.971 119.935 0.036 RESID 106 (N): HA 4.462 4.462 4.513 -0.050 RESID 106 (N): C 175.720 175.720 174.864 0.856 RESID 106 (N): CA 53.233 53.233 53.666 -0.433 RESID 106 (N): CB 40.755 40.755 39.497 1.258 RESID 106 (N): H 7.658 7.658 8.359 -0.701 RESID 107 (Q): N 127.295 127.295 124.615 2.680 RESID 107 (Q): HA 4.348 4.348 4.132 0.216 RESID 107 (Q): C 176.582 176.582 175.900 0.682 RESID 107 (Q): CA 59.013 59.013 56.453 2.560 RESID 107 (Q): H 8.649 8.649 8.736 -0.087 RESID 108 (V): N 126.515 126.515 122.131 4.384 RESID 108 (V): HA 3.583 3.583 3.918 -0.335 RESID 108 (V): C 175.869 175.869 176.429 -0.560 RESID 108 (V): CA 63.154 63.154 63.764 -0.610 RESID 108 (V): CB 35.043 35.043 32.374 2.669 RESID 108 (V): H 9.197 9.197 8.090 1.107 RESID 109 (G): N 101.297 101.297 103.194 -1.897 RESID 109 (G): C 173.935 173.935 171.598 2.337 RESID 109 (G): CA 46.807 46.807 45.617 1.190 RESID 109 (G): H 6.612 6.612 7.575 -0.963 RESID 110 (H): N 124.572 124.572 115.162 9.410 RESID 110 (H): HA 5.064 5.064 5.091 -0.027 RESID 110 (H): C 175.634 175.634 173.639 1.995 RESID 110 (H): CA 58.135 58.135 54.989 3.146 RESID 110 (H): CB 34.416 34.416 32.555 1.861 RESID 110 (H): H 8.994 8.994 8.229 0.765 RESID 111 (L): N 120.339 120.339 121.112 -0.773 RESID 111 (L): HA 3.913 3.913 4.309 -0.396 RESID 111 (L): C 177.827 177.827 177.655 0.172 RESID 111 (L): CA 56.961 56.961 54.776 2.185 RESID 111 (L): CB 44.168 44.168 42.739 1.429 RESID 111 (L): H 8.254 8.254 8.405 -0.151 RESID 112 (K): N 123.707 123.707 120.550 3.157 RESID 112 (K): HA 3.965 3.965 4.227 -0.262 RESID 112 (K): C 177.859 177.859 177.869 -0.010 RESID 112 (K): CA 58.483 58.483 56.578 1.905 RESID 112 (K): CB 35.050 35.050 32.817 2.233 RESID 112 (K): H 7.769 7.769 8.301 -0.532 RESID 113 (K): N 128.398 128.398 125.371 3.027 RESID 113 (K): HA 3.652 3.652 3.877 -0.225 RESID 113 (K): C 179.448 179.448 178.633 0.815 RESID 113 (K): CA 62.054 62.054 59.427 2.627 RESID 113 (K): CB 32.900 32.900 31.942 0.958 RESID 113 (K): H 9.618 9.618 8.905 0.713 RESID 114 (E): N 122.800 122.800 119.431 3.369 RESID 114 (E): HA 3.895 3.895 3.812 0.083 RESID 114 (E): C 179.646 179.646 177.795 1.851 RESID 114 (E): CA 61.868 61.868 58.921 2.947 RESID 114 (E): CB 29.505 29.505 29.114 0.391 RESID 114 (E): H 9.504 9.504 8.430 1.074 RESID 115 (L): N 120.459 120.459 119.566 0.893 RESID 115 (L): HA 3.840 3.840 4.213 -0.373 RESID 115 (L): C 180.220 180.220 179.213 1.007 RESID 115 (L): CA 57.391 57.391 56.566 0.825 RESID 115 (L): CB 42.800 42.800 41.349 1.451 RESID 115 (L): H 6.999 6.999 7.372 -0.373 RESID 116 (A): N 124.933 124.933 121.433 3.500 RESID 116 (A): HA 3.564 3.564 4.087 -0.523 RESID 116 (A): C 179.793 179.793 179.821 -0.028 RESID 116 (A): CA 56.887 56.887 54.903 1.984 RESID 116 (A): CB 18.256 18.256 18.105 0.151 RESID 116 (A): H 8.268 8.268 8.638 -0.370 RESID 117 (G): N 102.618 102.618 106.333 -3.715 RESID 117 (G): C 179.378 179.378 175.180 4.198 RESID 117 (G): CA 47.648 47.648 46.582 1.066 RESID 117 (G): H 7.850 7.850 7.855 -0.005 RESID 118 (A): N 121.834 121.834 122.938 -1.104 RESID 118 (A): HA 3.347 3.347 4.229 -0.882 RESID 118 (A): C 175.710 175.710 179.325 -3.615 RESID 118 (A): CA 53.830 53.830 53.916 -0.086 RESID 118 (A): CB 21.351 21.351 19.694 1.657 RESID 118 (A): H 6.711 6.711 7.858 -1.147 RESID 119 (L): N 115.513 115.513 119.322 -3.809 RESID 119 (L): HA 3.689 3.689 4.209 -0.520 RESID 119 (L): C 179.403 179.403 179.069 0.334 RESID 119 (L): CA 57.867 57.867 56.255 1.612 RESID 119 (L): CB 43.403 43.403 40.255 3.148 RESID 119 (L): H 7.751 7.751 7.722 0.029 RESID 120 (A): N 126.169 126.169 122.439 3.730 RESID 120 (A): HA 3.396 3.396 3.981 -0.585 RESID 120 (A): C 180.028 180.028 179.461 0.567 RESID 120 (A): CA 58.470 58.470 54.959 3.511 RESID 120 (A): CB 17.311 17.311 18.055 -0.744 RESID 120 (A): H 8.677 8.677 8.398 0.279 RESID 121 (Y): N 117.202 117.202 117.913 -0.711 RESID 121 (Y): HA 3.804 3.804 4.344 -0.540 RESID 121 (Y): C 179.190 179.190 178.549 0.641 RESID 121 (Y): CA 62.446 62.446 61.605 0.841 RESID 121 (Y): CB 41.175 41.175 38.409 2.766 RESID 121 (Y): H 7.814 7.814 7.673 0.141 RESID 122 (I): N 118.376 118.376 119.375 -0.999 RESID 122 (I): HA 3.221 3.221 3.757 -0.536 RESID 122 (I): C 179.567 179.567 177.542 2.025 RESID 122 (I): CA 65.709 65.709 64.355 1.354 RESID 122 (I): CB 39.364 39.364 37.885 1.479 RESID 122 (I): H 6.700 6.700 7.370 -0.670 RESID 123 (M): N 118.715 118.715 119.568 -0.853 RESID 123 (M): HA 3.930 3.930 4.330 -0.400 RESID 123 (M): CA 60.578 60.578 57.441 3.137 RESID 123 (M): H 7.875 7.875 8.208 -0.333 RESID 124 (D): N 122.640 122.640 119.034 3.606 RESID 124 (D): HA 4.024 4.024 4.466 -0.442 RESID 124 (D): C 178.465 178.465 178.053 0.412 RESID 124 (D): CA 58.125 58.125 56.404 1.721 RESID 124 (D): CB 40.239 40.239 41.254 -1.015 RESID 124 (D): H 8.982 8.982 8.022 0.960 RESID 125 (N): N 114.175 114.175 116.234 -2.059 RESID 125 (N): HA 4.355 4.355 4.699 -0.344 RESID 125 (N): C 178.251 178.251 174.602 3.649 RESID 125 (N): CA 54.217 54.217 53.264 0.953 RESID 125 (N): CB 39.514 39.514 38.843 0.671 RESID 125 (N): H 6.852 6.852 7.859 -1.007 RESID 126 (K): N 117.400 117.400 116.036 1.364 RESID 126 (K): HA 3.637 3.637 4.152 -0.515 RESID 126 (K): C 173.105 173.105 176.194 -3.089 RESID 126 (K): CA 58.019 58.019 56.787 1.232 RESID 126 (K): CB 29.937 29.937 29.418 0.519 RESID 126 (K): H 7.470 7.470 8.082 -0.612 RESID 127 (L): N 116.607 116.607 117.824 -1.217 RESID 127 (L): HA 3.888 3.888 4.054 -0.166 RESID 127 (L): C 177.241 177.241 176.434 0.807 RESID 127 (L): CA 57.037 57.037 56.428 0.609 RESID 127 (L): CB 44.944 44.944 42.440 2.504 RESID 127 (L): H 8.129 8.129 7.807 0.322 RESID 128 (A): N 116.230 116.230 116.312 -0.082 RESID 128 (A): HA 4.556 4.556 4.422 0.134 RESID 128 (A): C 177.739 177.739 175.175 2.564 RESID 128 (A): CA 51.924 51.924 51.068 0.856 RESID 128 (A): CB 23.349 23.349 21.488 1.861 RESID 128 (A): H 6.989 6.989 7.150 -0.161 RESID 129 (Q): N 122.261 122.261 120.020 2.241 RESID 129 (Q): HA 4.193 4.193 4.533 -0.340 RESID 129 (Q): C 176.405 176.405 174.613 1.792 RESID 129 (Q): CA 56.131 56.131 54.776 1.355 RESID 129 (Q): CB 31.112 31.112 30.312 0.800 RESID 129 (Q): H 9.297 9.297 8.251 1.046 RESID 130 (I): N 124.990 124.990 126.729 -1.739 RESID 130 (I): HA 4.389 4.389 4.532 -0.143 RESID 130 (I): C 175.622 175.622 175.536 0.086 RESID 130 (I): CA 61.128 61.128 60.434 0.695 RESID 130 (I): CB 40.502 40.502 37.934 2.568 RESID 130 (I): H 8.241 8.241 8.675 -0.434 RESID 131 (E): N 127.920 127.920 128.601 -0.681 RESID 131 (E): HA 4.459 4.459 4.503 -0.044 RESID 131 (E): C 176.434 176.434 176.255 0.179 RESID 131 (E): CA 55.043 55.043 56.031 -0.987 RESID 131 (E): H 8.550 8.550 8.559 -0.009 RESID 132 (G): N 110.782 110.782 108.728 2.054 RESID 132 (G): C 176.678 176.678 172.376 4.302 RESID 132 (G): CA 45.486 45.486 44.702 0.784 RESID 132 (G): H 8.803 8.803 8.121 0.682 RESID 133 (V): N 122.743 122.743 121.139 1.604 RESID 133 (V): HA 4.458 4.458 5.092 -0.634 RESID 133 (V): C 171.962 171.962 173.658 -1.696 RESID 133 (V): CA 60.701 60.701 60.703 -0.001 RESID 133 (V): CB 37.576 37.576 35.568 2.008 RESID 133 (V): H 8.218 8.218 8.760 -0.542 RESID 134 (V): N 129.436 129.436 129.078 0.358 RESID 134 (V): HA 4.246 4.246 4.712 -0.466 RESID 134 (V): C 175.045 175.045 174.386 0.659 RESID 134 (V): CA 60.410 60.410 59.506 0.904 RESID 134 (V): H 7.724 7.724 8.506 -0.782 RESID 135 (P): HA 4.009 4.009 4.655 -0.646 RESID 135 (P): CA 64.896 64.896 63.842 1.054 RESID 135 (P): CB 32.700 32.700 32.092 0.608 RESID 136 (F): N 114.326 114.326 118.025 -3.699 RESID 136 (F): HA 4.151 4.151 4.507 -0.356 RESID 136 (F): C 176.141 176.141 177.008 -0.867 RESID 136 (F): CA 56.884 56.884 58.946 -2.062 RESID 136 (F): CB 39.774 39.774 39.053 0.721 RESID 136 (F): H 6.836 6.836 7.833 -0.997 RESID 137 (G): N 104.766 104.766 106.104 -1.338 RESID 137 (G): C 174.293 174.293 174.506 -0.213 RESID 137 (G): CA 46.785 46.785 45.279 1.506 RESID 137 (G): H 8.246 8.246 8.400 -0.154 RESID 138 (A): N 121.881 121.881 119.637 2.244 RESID 138 (A): HA 3.781 3.781 3.934 -0.153 RESID 138 (A): C 176.160 176.160 176.686 -0.526 RESID 138 (A): CA 54.910 54.910 52.826 2.084 RESID 138 (A): CB 19.327 19.327 17.272 2.055 RESID 138 (A): H 8.006 8.006 8.352 -0.346 RESID 139 (N): N 113.333 113.333 117.112 -3.779 RESID 139 (N): HA 4.453 4.453 4.526 -0.073 RESID 139 (N): C 178.321 178.321 174.883 3.438 RESID 139 (N): CA 53.258 53.258 55.237 -1.979 RESID 139 (N): CB 39.189 39.189 39.180 0.009 RESID 139 (N): H 7.816 7.816 8.394 -0.578 RESID 140 (N): N 122.304 122.304 116.523 5.781 RESID 140 (N): HA 4.091 4.091 4.989 -0.898 RESID 140 (N): C 176.004 176.004 174.568 1.436 RESID 140 (N): CA 54.250 54.250 52.128 2.122 RESID 140 (N): CB 40.114 40.114 41.449 -1.335 RESID 140 (N): H 7.583 7.583 8.012 -0.429 RESID 141 (A): N 121.529 121.529 124.531 -3.002 RESID 141 (A): HA 3.629 3.629 4.194 -0.565 RESID 141 (A): C 175.797 175.797 177.288 -1.491 RESID 141 (A): CA 54.391 54.391 53.191 1.200 RESID 141 (A): CB 20.390 20.390 19.129 1.261 RESID 141 (A): H 7.986 7.986 8.634 -0.648 RESID 142 (F): N 113.439 113.439 117.756 -4.317 RESID 142 (F): C 178.900 178.900 175.886 3.014 RESID 142 (F): CB 42.402 42.402 39.613 2.789 RESID 142 (F): H 8.092 8.092 7.846 0.246 RESID 143 (T): N 114.555 114.555 117.230 -2.675 RESID 143 (T): HA 5.039 5.039 4.369 0.670 RESID 143 (T): C 177.259 177.259 174.669 2.590 RESID 143 (T): CA 61.022 61.022 62.923 -1.901 RESID 143 (T): H 7.856 7.856 8.349 -0.493 RESID 144 (M): N 123.225 123.225 124.871 -1.646 RESID 144 (M): HA 4.861 4.861 4.835 0.026 RESID 144 (M): C 173.150 173.150 173.549 -0.399 RESID 144 (M): CA 53.809 53.809 52.702 1.107 RESID 144 (M): CB 37.419 37.419 32.122 5.297 RESID 144 (M): H 8.720 8.720 8.045 0.675 RESID 145 (P): HA 4.257 4.257 4.467 -0.210 RESID 145 (P): CA 63.520 63.520 62.725 0.795 RESID 145 (P): CB 33.585 33.585 31.939 1.646 RESID 146 (L): N 117.009 117.009 120.514 -3.505 RESID 146 (L): HA 4.333 4.333 4.623 -0.290 RESID 146 (L): C 174.470 174.470 174.560 -0.090 RESID 146 (L): CA 54.218 54.218 53.964 0.254 RESID 146 (L): CB 47.198 47.198 46.754 0.444 RESID 146 (L): H 7.300 7.300 8.217 -0.917 RESID 147 (H): N 128.727 128.727 124.444 4.283 RESID 147 (H): HA 4.703 4.703 5.249 -0.546 RESID 147 (H): C 175.525 175.525 174.747 0.778 RESID 147 (H): CA 56.550 56.550 54.530 2.020 RESID 147 (H): CB 33.193 33.193 30.978 2.215 RESID 147 (H): H 9.005 9.005 8.282 0.723 RESID 148 (M): N 127.504 127.504 123.317 4.187 RESID 148 (M): HA 5.093 5.093 5.071 0.022 RESID 148 (M): C 176.063 176.063 176.336 -0.273 RESID 148 (M): CA 55.102 55.102 54.153 0.949 RESID 148 (M): CB 37.754 37.754 34.875 2.879 RESID 148 (M): H 8.577 8.577 8.567 0.010 RESID 149 (T): N 117.214 117.214 116.349 0.865 RESID 149 (T): HA 4.442 4.442 4.765 -0.323 RESID 149 (T): C 175.611 175.611 172.634 2.977 RESID 149 (T): CA 62.210 62.210 62.055 0.155 RESID 149 (T): CB 71.462 71.462 71.053 0.409 RESID 149 (T): H 8.562 8.562 8.799 -0.237 RESID 150 (F): N 123.446 123.446 126.373 -2.927 RESID 150 (F): HA 4.763 4.763 4.581 0.182 RESID 150 (F): C 173.281 173.281 173.491 -0.210 RESID 150 (F): CA 57.166 57.166 57.659 -0.493 RESID 150 (F): CB 43.215 43.215 41.178 2.037 RESID 150 (F): H 8.063 8.063 8.722 -0.659 RESID 151 (W): N 124.626 124.626 126.914 -2.288 RESID 151 (W): HA 4.737 4.737 5.553 -0.816 RESID 151 (W): C 174.581 174.581 175.241 -0.660 RESID 151 (W): CA 55.662 55.662 55.579 0.083 RESID 151 (W): CB 33.560 33.560 32.094 1.466 RESID 151 (W): H 8.705 8.705 8.549 0.156 RESID 152 (G): N 107.917 107.917 109.099 -1.182 RESID 152 (G): C 176.205 176.205 172.922 3.283 RESID 152 (G): CA 47.404 47.404 45.373 2.030 RESID 152 (G): H 8.056 8.056 9.099 -1.043 RESID 153 (K): N 121.060 121.060 121.297 -0.237 RESID 153 (K): HA 4.399 4.399 4.545 -0.146 RESID 153 (K): C 172.347 172.347 177.716 -5.369 RESID 153 (K): CA 55.953 55.953 55.856 0.097 RESID 153 (K): CB 34.447 34.447 33.351 1.096 RESID 153 (K): H 8.806 8.806 8.230 0.576 RESID 154 (E): N 126.172 126.172 120.535 5.637 RESID 154 (E): HA 3.722 3.722 3.995 -0.273 RESID 154 (E): C 179.543 179.543 178.769 0.774 RESID 154 (E): CA 61.053 61.053 60.164 0.889 RESID 154 (E): CB 30.568 30.568 29.234 1.334 RESID 154 (E): H 9.110 9.110 9.174 -0.064 RESID 155 (E): N 116.044 116.044 117.561 -1.517 RESID 155 (E): HA 3.939 3.939 4.124 -0.185 RESID 155 (E): C 179.288 179.288 178.549 0.739 RESID 155 (E): CA 59.609 59.609 58.934 0.675 RESID 155 (E): CB 29.862 29.862 29.066 0.796 RESID 155 (E): H 9.054 9.054 8.721 0.333 RESID 156 (N): N 117.975 117.975 119.035 -1.060 RESID 156 (N): HA 4.861 4.861 4.546 0.315 RESID 156 (N): C 177.764 177.764 177.182 0.582 RESID 156 (N): CA 53.787 53.787 55.733 -1.946 RESID 156 (N): CB 41.140 41.140 38.085 3.055 RESID 156 (N): H 8.049 8.049 7.665 0.384 RESID 157 (R): N 123.887 123.887 121.258 2.629 RESID 157 (R): HA 1.923 1.923 3.822 -1.899 RESID 157 (R): C 175.069 175.069 178.094 -3.025 RESID 157 (R): CA 61.298 61.298 59.625 1.673 RESID 157 (R): CB 32.175 32.175 30.306 1.869 RESID 157 (R): H 7.438 7.438 8.330 -0.892 RESID 158 (K): N 120.763 120.763 119.016 1.747 RESID 158 (K): HA 3.557 3.557 4.114 -0.557 RESID 158 (K): C 179.222 179.222 178.473 0.749 RESID 158 (K): CA 60.250 60.250 59.530 0.720 RESID 158 (K): CB 32.547 32.547 32.237 0.310 RESID 158 (K): H 8.281 8.281 7.656 0.625 RESID 159 (A): N 122.126 122.126 121.141 0.985 RESID 159 (A): HA 3.815 3.815 4.216 -0.401 RESID 159 (A): C 178.401 178.401 179.945 -1.544 RESID 159 (A): CA 55.847 55.847 54.623 1.224 RESID 159 (A): CB 19.474 19.474 18.196 1.278 RESID 159 (A): H 7.869 7.869 7.595 0.274 RESID 160 (V): N 118.843 118.843 118.098 0.745 RESID 160 (V): HA 3.027 3.027 3.720 -0.693 RESID 160 (V): C 182.541 182.541 177.194 5.347 RESID 160 (V): CA 68.174 68.174 64.707 3.467 RESID 160 (V): CB 32.228 32.228 31.876 0.352 RESID 160 (V): H 7.400 7.400 8.263 -0.863 RESID 161 (S): N 115.825 115.825 115.658 0.167 RESID 161 (S): HA 3.494 3.494 4.005 -0.511 RESID 161 (S): C 177.700 177.700 176.245 1.455 RESID 161 (S): CA 63.517 63.517 62.136 1.381 RESID 161 (S): CB 63.530 63.530 62.980 0.550 RESID 161 (S): H 7.781 7.781 7.670 0.111 RESID 162 (D): N 122.654 122.654 120.863 1.791 RESID 162 (D): HA 4.024 4.024 4.246 -0.222 RESID 162 (D): C 181.188 181.188 178.243 2.945 RESID 162 (D): CA 58.147 58.147 57.236 0.911 RESID 162 (D): CB 40.761 40.761 40.914 -0.153 RESID 162 (D): H 9.024 9.024 7.885 1.139 RESID 163 (Q): N 121.737 121.737 119.048 2.689 RESID 163 (Q): HA 3.917 3.917 3.960 -0.043 RESID 163 (Q): C 179.677 179.677 178.238 1.439 RESID 163 (Q): CA 58.897 58.897 58.289 0.608 RESID 163 (Q): CB 27.137 27.137 28.429 -1.292 RESID 163 (Q): H 7.306 7.306 7.557 -0.251 RESID 164 (L): N 118.164 118.164 118.868 -0.704 RESID 164 (L): HA 3.745 3.745 4.115 -0.370 RESID 164 (L): C 178.357 178.357 178.876 -0.519 RESID 164 (L): CA 59.308 59.308 57.021 2.287 RESID 164 (L): CB 41.517 41.517 41.523 -0.006 RESID 164 (L): H 7.537 7.537 7.655 -0.118 RESID 165 (K): N 122.529 122.529 118.851 3.678 RESID 165 (K): HA 3.908 3.908 4.061 -0.153 RESID 165 (K): C 180.698 180.698 178.582 2.116 RESID 165 (K): CA 60.571 60.571 58.110 2.461 RESID 165 (K): CB 33.353 33.353 31.940 1.413 RESID 165 (K): H 8.155 8.155 8.083 0.072 RESID 166 (K): N 121.075 121.075 118.372 2.703 RESID 166 (K): HA 3.667 3.667 4.102 -0.435 RESID 166 (K): C 181.334 181.334 178.651 2.683 RESID 166 (K): CA 59.706 59.706 58.644 1.062 RESID 166 (K): H 7.549 7.549 7.875 -0.326 RESID 167 (H): N 116.575 116.575 114.023 2.552 RESID 167 (H): HA 4.151 4.151 4.646 -0.495 RESID 167 (H): C 177.661 177.661 175.931 1.730 RESID 167 (H): CA 56.833 56.833 56.225 0.608 RESID 167 (H): CB 33.847 33.847 31.272 2.575 RESID 167 (H): H 7.033 7.033 7.823 -0.790 RESID 168 (G): N 107.239 107.239 107.028 0.211 RESID 168 (G): C 174.754 174.754 173.526 1.228 RESID 168 (G): CA 46.379 46.379 45.603 0.776 RESID 168 (G): H 7.472 7.472 7.907 -0.435 RESID 169 (F): N 120.389 120.389 121.313 -0.924 RESID 169 (F): C 174.695 174.695 174.522 0.173 RESID 169 (F): CB 42.999 42.999 39.483 3.516 RESID 169 (F): H 7.674 7.674 8.034 -0.360 RESID 170 (K): N 121.445 121.445 123.398 -1.953 RESID 170 (K): HA 4.070 4.070 4.694 -0.624 RESID 170 (K): C 174.927 174.927 173.865 1.062 RESID 170 (K): CA 56.553 56.553 55.312 1.242 RESID 170 (K): CB 35.661 35.661 34.773 0.888 RESID 170 (K): H 8.062 8.062 8.705 -0.643 N HA C CA CB H RESID 52 (D): 0.955 -0.240 -0.236 -0.840 1.043 -0.124 RESID 53 (E): 3.215 -0.512 0.780 1.386 0.719 -0.119 RESID 54 (E): 1.908 -0.821 1.608 2.188 0.577 0.411 RESID 55 (V): 0.132 -0.494 1.522 1.331 1.915 -0.496 RESID 56 (D): 0.672 -0.455 0.886 0.973 1.248 0.018 RESID 57 (S): -1.714 -0.373 -0.312 1.324 1.244 -0.770 RESID 58 (V): 1.074 -0.290 -0.289 0.321 1.612 0.818 RESID 59 (L): -0.607 -1.031 1.946 0.490 0.825 -0.412 RESID 60 (F): 0.025 0.177 1.892 -3.988 -1.880 0.400 RESID 61 (G): -0.386 ----- -0.419 0.598 ----- -0.567 RESID 62 (S): 0.473 0.468 -0.287 0.554 1.744 0.273 RESID 63 (L): -0.033 -0.370 -0.009 1.227 4.176 -0.096 RESID 64 (R): 5.449 -0.785 1.867 0.975 -1.420 -0.101 RESID 65 (G): 3.038 ----- 0.824 0.639 ----- 0.425 RESID 66 (H): -0.682 -0.119 0.054 2.380 2.976 -1.671 RESID 67 (V): -1.253 -0.025 -0.401 0.166 1.880 0.934 RESID 68 (V): -4.191 0.714 -0.309 -3.706 4.325 1.164 RESID 69 (G): 0.456 ----- 0.552 1.099 ----- 1.245 RESID 70 (L): -5.631 -0.113 2.592 1.236 0.420 -0.689 RESID 71 (R): -0.503 -0.310 0.281 1.222 0.611 0.478 RESID 72 (Y): -1.800 -0.146 -1.685 -2.554 -0.704 -0.628 RESID 73 (Y): 4.114 -0.868 -0.131 -2.114 ----- -1.480 RESID 74 (T): 0.663 -0.121 2.042 -0.706 -0.137 0.004 RESID 75 (G): 1.628 ----- -0.446 2.023 ----- -0.754 RESID 76 (V): 5.976 0.051 1.666 -0.863 3.253 0.216 RESID 77 (V): -0.212 -0.216 -0.364 0.818 1.131 0.632 RESID 78 (N): -4.085 -0.161 -1.312 -1.380 2.507 -1.345 RESID 79 (N): -2.147 -0.624 2.771 -0.210 0.433 -0.839 RESID 80 (N): 5.110 -1.001 -0.128 3.940 0.192 0.610 RESID 81 (E): -1.868 -0.221 0.810 0.301 2.822 -0.450 RESID 82 (M): -3.967 -0.167 0.677 2.032 1.389 -0.607 RESID 83 (V): -6.670 -0.550 0.830 0.434 0.392 -0.585 RESID 84 (A): 2.263 -0.401 0.858 1.024 0.619 -0.096 RESID 85 (L): -2.466 0.062 0.934 -0.821 1.611 -0.683 RESID 86 (Q): -1.154 -0.292 0.966 0.633 1.764 -0.030 RESID 87 (R): 6.209 ----- 0.976 ----- -1.023 0.463 RESID 88 (D): -0.556 0.316 ----- -1.266 2.692 -0.347 RESID 89 (P): ----- 0.132 1.234 0.276 0.470 ----- RESID 90 (N): 0.869 -0.281 0.900 -0.161 0.729 -0.641 RESID 91 (N): 4.087 -0.468 ----- 1.569 1.754 -1.199 RESID 92 (P): ----- -0.696 -0.420 -0.100 0.095 ----- RESID 93 (Y): 1.167 -0.808 1.139 1.818 1.525 -0.096 RESID 94 (D): -2.570 -0.518 -0.378 2.095 3.696 -0.991 RESID 95 (K): 8.349 -0.177 1.548 0.576 0.244 0.423 RESID 96 (N): 2.407 -0.493 -1.179 0.462 1.466 -0.322 RESID 97 (A): -5.622 -1.030 ----- 3.052 2.126 -0.538 RESID 98 (I): -1.150 -0.235 1.107 1.605 4.508 0.876 RESID 99 (K): -1.233 -0.813 1.043 0.990 0.623 0.435 RESID 100 (V): 0.211 -0.728 1.155 2.058 ----- -0.920 RESID 101 (N): 1.746 -0.678 1.653 0.242 -0.073 0.312 RESID 102 (N): -0.136 -0.327 1.998 0.387 0.851 0.159 RESID 103 (V): -0.926 -0.411 0.256 1.098 0.623 0.001 RESID 104 (N): 0.390 -0.177 0.315 0.775 1.255 -1.327 RESID 105 (G): 1.536 ----- 0.316 1.124 ----- 0.094 RESID 106 (N): 0.036 -0.050 0.856 -0.433 1.258 -0.701 RESID 107 (Q): 2.680 0.216 0.682 2.560 ----- -0.087 RESID 108 (V): 4.384 -0.335 -0.560 -0.610 2.669 1.107 RESID 109 (G): -1.897 ----- 2.337 1.190 ----- -0.963 RESID 110 (H): 9.410 -0.027 1.995 3.146 1.861 0.765 RESID 111 (L): -0.773 -0.396 0.172 2.185 1.429 -0.151 RESID 112 (K): 3.157 -0.262 -0.010 1.905 2.233 -0.532 RESID 113 (K): 3.027 -0.225 0.815 2.627 0.958 0.713 RESID 114 (E): 3.369 0.083 1.851 2.947 0.391 1.074 RESID 115 (L): 0.893 -0.373 1.007 0.825 1.451 -0.373 RESID 116 (A): 3.500 -0.523 -0.028 1.984 0.151 -0.370 RESID 117 (G): -3.715 ----- 4.198 1.066 ----- -0.005 RESID 118 (A): -1.104 -0.882 -3.615 -0.086 1.657 -1.147 RESID 119 (L): -3.809 -0.520 0.334 1.612 3.148 0.029 RESID 120 (A): 3.730 -0.585 0.567 3.511 -0.744 0.279 RESID 121 (Y): -0.711 -0.540 0.641 0.841 2.766 0.141 RESID 122 (I): -0.999 -0.536 2.025 1.354 1.479 -0.670 RESID 123 (M): -0.853 -0.400 ----- 3.137 ----- -0.333 RESID 124 (D): 3.606 -0.442 0.412 1.721 -1.015 0.960 RESID 125 (N): -2.059 -0.344 3.649 0.953 0.671 -1.007 RESID 126 (K): 1.364 -0.515 -3.089 1.232 0.519 -0.612 RESID 127 (L): -1.217 -0.166 0.807 0.609 2.504 0.322 RESID 128 (A): -0.082 0.134 2.564 0.856 1.861 -0.161 RESID 129 (Q): 2.241 -0.340 1.792 1.355 0.800 1.046 RESID 130 (I): -1.739 -0.143 0.086 0.695 2.568 -0.434 RESID 131 (E): -0.681 -0.044 0.179 -0.987 ----- -0.009 RESID 132 (G): 2.054 ----- 4.302 0.784 ----- 0.682 RESID 133 (V): 1.604 -0.634 -1.696 -0.001 2.008 -0.542 RESID 134 (V): 0.358 -0.466 0.659 0.904 ----- -0.782 RESID 135 (P): ----- -0.646 ----- 1.054 0.608 ----- RESID 136 (F): -3.699 -0.356 -0.867 -2.062 0.721 -0.997 RESID 137 (G): -1.338 ----- -0.213 1.506 ----- -0.154 RESID 138 (A): 2.244 -0.153 -0.526 2.084 2.055 -0.346 RESID 139 (N): -3.779 -0.073 3.438 -1.979 0.009 -0.578 RESID 140 (N): 5.781 -0.898 1.436 2.122 -1.335 -0.429 RESID 141 (A): -3.002 -0.565 -1.491 1.200 1.261 -0.648 RESID 142 (F): -4.317 ----- 3.014 ----- 2.789 0.246 RESID 143 (T): -2.675 0.670 2.590 -1.901 ----- -0.493 RESID 144 (M): -1.646 0.026 -0.399 1.107 5.297 0.675 RESID 145 (P): ----- -0.210 ----- 0.795 1.646 ----- RESID 146 (L): -3.505 -0.290 -0.090 0.254 0.444 -0.917 RESID 147 (H): 4.283 -0.546 0.778 2.020 2.215 0.723 RESID 148 (M): 4.187 0.022 -0.273 0.949 2.879 0.010 RESID 149 (T): 0.865 -0.323 2.977 0.155 0.409 -0.237 RESID 150 (F): -2.927 0.182 -0.210 -0.493 2.037 -0.659 RESID 151 (W): -2.288 -0.816 -0.660 0.083 1.466 0.156 RESID 152 (G): -1.182 ----- 3.283 2.030 ----- -1.043 RESID 153 (K): -0.237 -0.146 -5.369 0.097 1.096 0.576 RESID 154 (E): 5.637 -0.273 0.774 0.889 1.334 -0.064 RESID 155 (E): -1.517 -0.185 0.739 0.675 0.796 0.333 RESID 156 (N): -1.060 0.315 0.582 -1.946 3.055 0.384 RESID 157 (R): 2.629 -1.899 -3.025 1.673 1.869 -0.892 RESID 158 (K): 1.747 -0.557 0.749 0.720 0.310 0.625 RESID 159 (A): 0.985 -0.401 -1.544 1.224 1.278 0.274 RESID 160 (V): 0.745 -0.693 5.347 3.467 0.352 -0.863 RESID 161 (S): 0.167 -0.511 1.455 1.381 0.550 0.111 RESID 162 (D): 1.791 -0.222 2.945 0.911 -0.153 1.139 RESID 163 (Q): 2.689 -0.043 1.439 0.608 -1.292 -0.251 RESID 164 (L): -0.704 -0.370 -0.519 2.287 -0.006 -0.118 RESID 165 (K): 3.678 -0.153 2.116 2.461 1.413 0.072 RESID 166 (K): 2.703 -0.435 2.683 1.062 ----- -0.326 RESID 167 (H): 2.552 -0.495 1.730 0.608 2.575 -0.790 RESID 168 (G): 0.211 ----- 1.228 0.776 ----- -0.435 RESID 169 (F): -0.924 ----- 0.173 ----- 3.516 -0.360 RESID 170 (K): -1.953 -0.624 1.062 1.242 0.888 -0.643 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 115 Average Difference: -0.387 +/- 2.903 ppm DATA CS_STAT_INFO HA RMS: 0.543 ppm Count: 128 Average Difference: 0.351 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.706 ppm Count: 114 Average Difference: -0.706 +/- 1.559 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 117 Average Difference: -0.805 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.837 ppm Count: 101 Average Difference: -1.291 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 115 Average Difference: 0.141 +/- 0.640 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.226 -0.094 RESID 51 (S): C 175.388 175.388 175.127 0.261 RESID 51 (S): CA 59.546 59.546 60.893 -1.347 RESID 51 (S): CB 64.627 64.627 63.446 1.181 RESID 52 (D): N 122.751 122.751 120.914 1.837 RESID 52 (D): HA 4.228 4.228 4.583 -0.355 RESID 52 (D): C 177.122 177.122 178.982 -1.860 RESID 52 (D): CA 55.747 55.747 56.160 -0.413 RESID 52 (D): CB 41.668 41.668 40.700 0.968 RESID 52 (D): H 8.271 8.271 8.449 -0.178 RESID 53 (E): N 120.650 120.650 119.742 0.908 RESID 53 (E): HA 3.915 3.915 4.086 -0.171 RESID 53 (E): C 177.380 177.380 178.368 -0.988 RESID 53 (E): CA 57.670 57.670 58.798 -1.128 RESID 53 (E): CB 31.096 31.096 29.658 1.438 RESID 53 (E): H 7.911 7.911 8.336 -0.425 RESID 54 (E): N 122.537 122.537 117.703 4.834 RESID 54 (E): HA 3.982 3.982 4.256 -0.274 RESID 54 (E): C 177.364 177.364 177.682 -0.318 RESID 54 (E): CA 57.235 57.235 56.543 0.692 RESID 54 (E): CB 30.913 30.913 28.927 1.986 RESID 54 (E): H 7.938 7.938 8.055 -0.117 RESID 55 (V): N 121.421 121.421 116.193 5.228 RESID 55 (V): HA 3.820 3.820 3.869 -0.049 RESID 55 (V): C 176.642 176.642 176.186 0.456 RESID 55 (V): CA 63.079 63.079 63.895 -0.816 RESID 55 (V): CB 33.839 33.839 31.490 2.349 RESID 55 (V): H 7.773 7.773 7.318 0.455 RESID 56 (D): N 124.256 124.256 120.959 3.297 RESID 56 (D): HA 4.321 4.321 4.766 -0.445 RESID 56 (D): C 176.628 176.628 175.209 1.419 RESID 56 (D): CA 55.306 55.306 53.899 1.407 RESID 56 (D): CB 41.796 41.796 42.314 -0.518 RESID 56 (D): H 8.109 8.109 7.691 0.418 RESID 57 (S): N 116.602 116.602 114.230 2.372 RESID 57 (S): HA 4.171 4.171 4.484 -0.313 RESID 57 (S): C 174.493 174.493 173.465 1.028 RESID 57 (S): CA 59.127 59.127 56.770 2.357 RESID 57 (S): CB 65.240 65.240 64.519 0.721 RESID 57 (S): H 7.650 7.650 8.316 -0.666 RESID 58 (V): N 121.062 121.062 116.434 4.628 RESID 58 (V): HA 4.343 4.343 4.623 -0.280 RESID 58 (V): C 175.102 175.102 174.693 0.409 RESID 58 (V): CA 60.699 60.699 60.190 0.509 RESID 58 (V): CB 35.738 35.738 34.240 1.498 RESID 58 (V): H 9.140 9.140 8.044 1.096 RESID 59 (L): N 124.289 124.289 126.427 -2.138 RESID 59 (L): HA 3.208 3.208 5.135 -1.927 RESID 59 (L): C 178.716 178.716 176.650 2.066 RESID 59 (L): CA 55.431 55.431 55.220 0.211 RESID 59 (L): CB 42.527 42.527 42.785 -0.258 RESID 59 (L): H 7.899 7.899 8.489 -0.590 RESID 60 (F): N 127.867 127.867 127.963 -0.096 RESID 60 (F): HA 4.621 4.621 4.825 -0.204 RESID 60 (F): C 177.138 177.138 175.389 1.749 RESID 60 (F): CA 55.668 55.668 57.957 -2.289 RESID 60 (F): CB 38.542 38.542 40.211 -1.669 RESID 60 (F): H 8.895 8.895 8.855 0.040 RESID 61 (G): N 104.204 104.204 105.766 -1.562 RESID 61 (G): C 171.354 171.354 171.900 -0.546 RESID 61 (G): CA 45.147 45.147 44.878 0.269 RESID 61 (G): H 6.803 6.803 7.629 -0.826 RESID 62 (S): N 115.283 115.283 115.230 0.053 RESID 62 (S): HA 5.415 5.415 5.255 0.160 RESID 62 (S): C 172.742 172.742 174.531 -1.789 RESID 62 (S): CA 57.782 57.782 57.199 0.583 RESID 62 (S): CB 68.090 68.090 65.397 2.693 RESID 62 (S): H 8.545 8.545 8.408 0.137 RESID 63 (L): N 120.955 120.955 123.838 -2.883 RESID 63 (L): HA 4.320 4.320 4.612 -0.292 RESID 63 (L): C 175.455 175.455 176.570 -1.115 RESID 63 (L): CA 55.175 55.175 55.001 0.174 RESID 63 (L): CB 48.522 48.522 43.327 5.196 RESID 63 (L): H 8.641 8.641 8.307 0.334 RESID 64 (R): N 125.221 125.221 117.169 8.052 RESID 64 (R): HA 4.725 4.725 5.339 -0.614 RESID 64 (R): C 176.629 176.629 175.382 1.247 RESID 64 (R): CA 55.584 55.584 54.327 1.257 RESID 64 (R): CB 31.603 31.603 33.713 -2.110 RESID 64 (R): H 8.289 8.289 8.343 -0.054 RESID 65 (G): N 112.442 112.442 109.678 2.764 RESID 65 (G): C 172.784 172.784 171.820 0.964 RESID 65 (G): CA 45.566 45.566 45.524 0.042 RESID 65 (G): H 8.540 8.540 7.839 0.701 RESID 66 (H): N 117.440 117.440 118.142 -0.702 RESID 66 (H): HA 4.984 4.984 5.077 -0.093 RESID 66 (H): C 174.571 174.571 174.541 0.030 RESID 66 (H): CA 57.791 57.791 54.864 2.927 RESID 66 (H): CB 35.851 35.851 33.473 2.378 RESID 66 (H): H 6.699 6.699 8.338 -1.639 RESID 67 (V): N 124.082 124.082 123.940 0.142 RESID 67 (V): HA 4.080 4.080 4.250 -0.170 RESID 67 (V): C 175.991 175.991 176.041 -0.050 RESID 67 (V): CA 62.350 62.350 61.549 0.801 RESID 67 (V): CB 32.894 32.894 32.270 0.624 RESID 67 (V): H 9.347 9.347 8.797 0.550 RESID 68 (V): N 119.330 119.330 122.597 -3.267 RESID 68 (V): HA 4.983 4.983 4.496 0.487 RESID 68 (V): C 176.940 176.940 177.277 -0.337 RESID 68 (V): CA 60.095 60.095 62.090 -1.995 RESID 68 (V): CB 35.866 35.866 31.706 4.160 RESID 68 (V): H 9.187 9.187 8.664 0.523 RESID 69 (G): N 108.799 108.799 110.117 -1.318 RESID 69 (G): C 176.080 176.080 176.036 0.044 RESID 69 (G): CA 47.754 47.754 46.797 0.958 RESID 69 (G): H 9.160 9.160 8.654 0.506 RESID 70 (L): N 115.170 115.170 121.301 -6.131 RESID 70 (L): HA 4.096 4.096 4.087 0.009 RESID 70 (L): C 180.919 180.919 178.510 2.409 RESID 70 (L): CA 58.104 58.104 56.758 1.346 RESID 70 (L): CB 41.908 41.908 41.584 0.325 RESID 70 (L): H 6.761 6.761 7.846 -1.085 RESID 71 (R): N 114.239 114.239 115.174 -0.935 RESID 71 (R): HA 3.749 3.749 4.177 -0.428 RESID 71 (R): C 177.953 177.953 177.277 0.676 RESID 71 (R): CA 58.113 58.113 57.136 0.977 RESID 71 (R): CB 30.068 30.068 29.846 0.222 RESID 71 (R): H 8.167 8.167 7.534 0.633 RESID 72 (Y): N 119.348 119.348 121.564 -2.216 RESID 72 (Y): HA 3.815 3.815 4.204 -0.389 RESID 72 (Y): C 174.749 174.749 175.895 -1.146 RESID 72 (Y): CA 58.814 58.814 61.128 -2.314 RESID 72 (Y): CB 37.817 37.817 39.053 -1.236 RESID 72 (Y): H 7.333 7.333 7.800 -0.467 RESID 73 (Y): N 117.827 117.827 115.435 2.392 RESID 73 (Y): HA 3.769 3.769 4.464 -0.695 RESID 73 (Y): C 176.716 176.716 175.886 0.830 RESID 73 (Y): CA 57.384 57.384 59.427 -2.043 RESID 73 (Y): H 6.986 6.986 8.431 -1.445 RESID 74 (T): N 108.253 108.253 111.950 -3.697 RESID 74 (T): HA 4.339 4.339 4.370 -0.031 RESID 74 (T): C 177.109 177.109 176.033 1.076 RESID 74 (T): CA 61.869 61.869 61.644 0.225 RESID 74 (T): CB 70.817 70.817 71.261 -0.444 RESID 74 (T): H 8.350 8.350 8.302 0.048 RESID 75 (G): N 111.655 111.655 111.192 0.463 RESID 75 (G): C 173.903 173.903 174.025 -0.122 RESID 75 (G): CA 47.066 47.066 45.944 1.122 RESID 75 (G): H 7.589 7.589 8.180 -0.591 RESID 76 (V): N 122.677 122.677 117.040 5.637 RESID 76 (V): HA 4.159 4.159 4.165 -0.006 RESID 76 (V): C 176.771 176.771 174.987 1.784 RESID 76 (V): CA 61.795 61.795 61.841 -0.046 RESID 76 (V): CB 35.413 35.413 32.480 2.933 RESID 76 (V): H 7.683 7.683 7.554 0.129 RESID 77 (V): N 123.680 123.680 125.083 -1.403 RESID 77 (V): HA 4.057 4.057 4.264 -0.207 RESID 77 (V): C 173.920 173.920 174.866 -0.946 RESID 77 (V): CA 61.073 61.073 60.233 0.841 RESID 77 (V): CB 36.582 36.582 35.193 1.389 RESID 77 (V): H 8.470 8.470 8.160 0.310 RESID 78 (N): N 121.071 121.071 123.940 -2.869 RESID 78 (N): HA 4.510 4.510 4.653 -0.143 RESID 78 (N): C 174.637 174.637 176.181 -1.544 RESID 78 (N): CA 52.136 52.136 53.680 -1.544 RESID 78 (N): CB 42.117 42.117 40.464 1.653 RESID 78 (N): H 7.519 7.519 8.548 -1.029 RESID 79 (N): N 117.674 117.674 118.688 -1.014 RESID 79 (N): HA 3.785 3.785 4.369 -0.584 RESID 79 (N): C 177.430 177.430 174.923 2.507 RESID 79 (N): CA 55.865 55.865 55.903 -0.038 RESID 79 (N): CB 39.073 39.073 38.637 0.436 RESID 79 (N): H 8.069 8.069 8.868 -0.799 RESID 80 (N): N 117.097 117.097 113.868 3.229 RESID 80 (N): HA 3.835 3.835 5.047 -1.212 RESID 80 (N): C 174.497 174.497 174.661 -0.164 RESID 80 (N): CA 55.890 55.890 51.674 4.216 RESID 80 (N): CB 38.364 38.364 38.459 -0.095 RESID 80 (N): H 8.810 8.810 7.814 0.996 RESID 81 (E): N 120.093 120.093 121.736 -1.643 RESID 81 (E): HA 4.056 4.056 4.201 -0.145 RESID 81 (E): C 176.013 176.013 175.209 0.804 RESID 81 (E): CA 56.903 56.903 57.141 -0.237 RESID 81 (E): CB 33.459 33.459 30.537 2.922 RESID 81 (E): H 7.224 7.224 7.761 -0.537 RESID 82 (M): N 121.855 121.855 123.998 -2.143 RESID 82 (M): HA 4.633 4.633 4.747 -0.114 RESID 82 (M): C 176.181 176.181 175.443 0.738 RESID 82 (M): CA 56.515 56.515 54.615 1.899 RESID 82 (M): CB 34.397 34.397 33.356 1.041 RESID 82 (M): H 7.834 7.834 8.489 -0.655 RESID 83 (V): N 112.666 112.666 117.666 -5.000 RESID 83 (V): HA 4.241 4.241 5.185 -0.944 RESID 83 (V): C 174.847 174.847 174.088 0.759 RESID 83 (V): CA 59.792 59.792 58.611 1.181 RESID 83 (V): CB 34.747 34.747 35.189 -0.442 RESID 83 (V): H 7.395 7.395 8.248 -0.853 RESID 84 (A): N 124.024 124.024 121.071 2.953 RESID 84 (A): HA 4.393 4.393 4.723 -0.330 RESID 84 (A): C 176.681 176.681 175.812 0.869 RESID 84 (A): CA 51.363 51.363 50.758 0.605 RESID 84 (A): CB 22.694 22.694 22.043 0.652 RESID 84 (A): H 8.571 8.571 8.165 0.406 RESID 85 (L): N 122.948 122.948 126.028 -3.080 RESID 85 (L): HA 4.695 4.695 4.417 0.278 RESID 85 (L): C 177.702 177.702 176.373 1.329 RESID 85 (L): CA 54.511 54.511 55.140 -0.629 RESID 85 (L): CB 43.062 43.062 41.684 1.378 RESID 85 (L): H 8.109 8.109 8.319 -0.210 RESID 86 (Q): N 124.316 124.316 124.279 0.037 RESID 86 (Q): HA 4.345 4.345 4.718 -0.373 RESID 86 (Q): C 176.050 176.050 174.417 1.633 RESID 86 (Q): CA 55.028 55.028 53.440 1.588 RESID 86 (Q): CB 33.859 33.859 33.237 0.622 RESID 86 (Q): H 8.483 8.483 8.325 0.158 RESID 87 (R): N 130.047 130.047 125.593 4.454 RESID 87 (R): C 177.068 177.068 175.613 1.455 RESID 87 (R): CB 30.030 30.030 30.042 -0.012 RESID 87 (R): H 9.130 9.130 8.574 0.556 RESID 88 (D): N 119.223 119.223 125.102 -5.879 RESID 88 (D): HA 4.908 4.908 4.525 0.383 RESID 88 (D): CA 51.677 51.677 53.861 -2.184 RESID 88 (D): CB 43.123 43.123 42.378 0.745 RESID 88 (D): H 7.849 7.849 8.085 -0.236 RESID 89 (P): HA 4.579 4.579 4.393 0.186 RESID 89 (P): C 177.589 177.589 177.237 0.352 RESID 89 (P): CA 64.305 64.305 64.336 -0.031 RESID 89 (P): CB 33.195 33.195 32.451 0.744 RESID 90 (N): N 116.029 116.029 116.394 -0.365 RESID 90 (N): HA 4.446 4.446 4.725 -0.279 RESID 90 (N): C 175.263 175.263 175.494 -0.231 RESID 90 (N): CA 53.252 53.252 54.129 -0.877 RESID 90 (N): CB 39.789 39.789 39.098 0.691 RESID 90 (N): H 7.583 7.583 8.106 -0.523 RESID 91 (N): N 125.053 125.053 119.624 5.429 RESID 91 (N): HA 4.296 4.296 5.164 -0.868 RESID 91 (N): CA 53.608 53.608 51.448 2.160 RESID 91 (N): CB 40.183 40.183 39.522 0.661 RESID 91 (N): H 7.068 7.068 7.717 -0.649 RESID 92 (P): HA 3.773 3.773 4.349 -0.576 RESID 92 (P): C 177.564 177.564 176.922 0.642 RESID 92 (P): CA 64.860 64.860 64.957 -0.097 RESID 92 (P): CB 32.377 32.377 32.166 0.211 RESID 93 (Y): N 117.807 117.807 118.531 -0.724 RESID 93 (Y): HA 3.776 3.776 4.543 -0.767 RESID 93 (Y): C 176.938 176.938 175.546 1.392 RESID 93 (Y): CA 59.903 59.903 58.011 1.892 RESID 93 (Y): CB 39.108 39.108 38.658 0.450 RESID 93 (Y): H 7.920 7.920 8.009 -0.089 RESID 94 (D): N 118.032 118.032 120.733 -2.701 RESID 94 (D): HA 4.189 4.189 4.598 -0.409 RESID 94 (D): C 176.160 176.160 176.648 -0.488 RESID 94 (D): CA 54.581 54.581 53.880 0.701 RESID 94 (D): CB 43.096 43.096 39.794 3.303 RESID 94 (D): H 6.995 6.995 8.644 -1.649 RESID 95 (K): N 127.518 127.518 123.740 3.778 RESID 95 (K): HA 3.945 3.945 4.038 -0.093 RESID 95 (K): C 178.263 178.263 176.404 1.859 RESID 95 (K): CA 59.082 59.082 58.109 0.973 RESID 95 (K): CB 32.387 32.387 32.296 0.091 RESID 95 (K): H 8.470 8.470 7.761 0.709 RESID 96 (N): N 119.054 119.054 115.237 3.817 RESID 96 (N): HA 4.052 4.052 4.420 -0.368 RESID 96 (N): C 173.562 173.562 175.223 -1.661 RESID 96 (N): CA 54.105 54.105 53.543 0.562 RESID 96 (N): CB 39.195 39.195 37.974 1.221 RESID 96 (N): H 7.986 7.986 8.088 -0.102 RESID 97 (A): N 117.654 117.654 121.758 -4.104 RESID 97 (A): HA 3.356 3.356 4.372 -1.016 RESID 97 (A): CA 54.662 54.662 52.155 2.507 RESID 97 (A): CB 20.741 20.741 20.129 0.612 RESID 97 (A): H 6.777 6.777 7.252 -0.475 RESID 98 (I): N 125.202 125.202 122.950 2.252 RESID 98 (I): HA 3.990 3.990 4.583 -0.593 RESID 98 (I): C 176.276 176.276 174.222 2.054 RESID 98 (I): CA 62.549 62.549 60.446 2.103 RESID 98 (I): CB 42.934 42.934 42.004 0.930 RESID 98 (I): H 8.960 8.960 8.470 0.490 RESID 99 (K): N 127.266 127.266 125.148 2.118 RESID 99 (K): HA 3.841 3.841 4.898 -1.057 RESID 99 (K): C 175.982 175.982 174.769 1.213 RESID 99 (K): CA 57.388 57.388 54.488 2.900 RESID 99 (K): CB 35.213 35.213 36.699 -1.486 RESID 99 (K): H 8.929 8.929 9.000 -0.071 RESID 100 (V): N 120.680 120.680 121.653 -0.973 RESID 100 (V): HA 4.158 4.158 5.119 -0.961 RESID 100 (V): C 174.786 174.786 174.666 0.120 RESID 100 (V): CA 61.814 61.814 60.115 1.699 RESID 100 (V): H 7.363 7.363 8.238 -0.875 RESID 101 (N): N 127.192 127.192 124.668 2.524 RESID 101 (N): HA 5.074 5.074 5.277 -0.203 RESID 101 (N): C 175.753 175.753 174.969 0.784 RESID 101 (N): CA 51.448 51.448 51.288 0.160 RESID 101 (N): CB 42.130 42.130 41.793 0.337 RESID 101 (N): H 8.997 8.997 8.105 0.892 RESID 102 (N): N 118.027 118.027 120.406 -2.379 RESID 102 (N): HA 4.561 4.561 4.785 -0.224 RESID 102 (N): C 178.869 178.869 177.388 1.481 RESID 102 (N): CA 51.909 51.909 53.794 -1.885 RESID 102 (N): CB 40.117 40.117 38.853 1.264 RESID 102 (N): H 8.255 8.255 8.903 -0.648 RESID 103 (V): N 118.129 118.129 118.657 -0.528 RESID 103 (V): HA 3.511 3.511 3.975 -0.464 RESID 103 (V): C 176.966 176.966 176.283 0.683 RESID 103 (V): CA 65.684 65.684 64.489 1.195 RESID 103 (V): CB 32.615 32.615 30.745 1.869 RESID 103 (V): H 8.851 8.851 8.497 0.354 RESID 104 (N): N 117.864 117.864 119.331 -1.467 RESID 104 (N): HA 4.495 4.495 4.603 -0.108 RESID 104 (N): C 176.162 176.162 176.176 -0.014 RESID 104 (N): CA 54.139 54.139 54.171 -0.032 RESID 104 (N): CB 40.167 40.167 39.466 0.701 RESID 104 (N): H 7.146 7.146 8.221 -1.075 RESID 105 (G): N 108.029 108.029 105.726 2.303 RESID 105 (G): C 174.349 174.349 174.434 -0.085 RESID 105 (G): CA 46.019 46.019 44.780 1.239 RESID 105 (G): H 7.867 7.867 7.930 -0.063 RESID 106 (N): N 119.971 119.971 120.280 -0.309 RESID 106 (N): HA 4.462 4.462 4.673 -0.211 RESID 106 (N): C 175.720 175.720 174.235 1.485 RESID 106 (N): CA 53.233 53.233 53.436 -0.203 RESID 106 (N): CB 40.755 40.755 39.114 1.641 RESID 106 (N): H 7.658 7.658 8.252 -0.594 RESID 107 (Q): N 127.295 127.295 119.188 8.107 RESID 107 (Q): HA 4.348 4.348 4.396 -0.048 RESID 107 (Q): C 176.582 176.582 176.540 0.042 RESID 107 (Q): CA 59.013 59.013 55.736 3.277 RESID 107 (Q): H 8.649 8.649 8.608 0.041 RESID 108 (V): N 126.515 126.515 123.408 3.107 RESID 108 (V): HA 3.583 3.583 3.874 -0.291 RESID 108 (V): C 175.869 175.869 176.683 -0.814 RESID 108 (V): CA 63.154 63.154 64.638 -1.484 RESID 108 (V): CB 35.043 35.043 32.478 2.565 RESID 108 (V): H 9.197 9.197 7.937 1.260 RESID 109 (G): N 101.297 101.297 102.867 -1.570 RESID 109 (G): C 173.935 173.935 171.257 2.678 RESID 109 (G): CA 46.807 46.807 44.775 2.032 RESID 109 (G): H 6.612 6.612 7.356 -0.744 RESID 110 (H): N 124.572 124.572 119.510 5.062 RESID 110 (H): HA 5.064 5.064 4.785 0.279 RESID 110 (H): C 175.634 175.634 173.647 1.987 RESID 110 (H): CA 58.135 58.135 55.255 2.880 RESID 110 (H): CB 34.416 34.416 32.164 2.252 RESID 110 (H): H 8.994 8.994 8.259 0.735 RESID 111 (L): N 120.339 120.339 126.007 -5.668 RESID 111 (L): HA 3.913 3.913 4.425 -0.512 RESID 111 (L): C 177.827 177.827 176.199 1.628 RESID 111 (L): CA 56.961 56.961 53.928 3.033 RESID 111 (L): CB 44.168 44.168 43.898 0.271 RESID 111 (L): H 8.254 8.254 7.822 0.432 RESID 112 (K): N 123.707 123.707 125.120 -1.413 RESID 112 (K): HA 3.965 3.965 4.196 -0.231 RESID 112 (K): C 177.859 177.859 177.947 -0.088 RESID 112 (K): CA 58.483 58.483 57.292 1.191 RESID 112 (K): CB 35.050 35.050 32.386 2.663 RESID 112 (K): H 7.769 7.769 8.503 -0.734 RESID 113 (K): N 128.398 128.398 126.595 1.803 RESID 113 (K): HA 3.652 3.652 3.848 -0.196 RESID 113 (K): C 179.448 179.448 178.334 1.114 RESID 113 (K): CA 62.054 62.054 59.601 2.453 RESID 113 (K): CB 32.900 32.900 31.841 1.059 RESID 113 (K): H 9.618 9.618 9.073 0.545 RESID 114 (E): N 122.800 122.800 117.885 4.915 RESID 114 (E): HA 3.895 3.895 3.897 -0.002 RESID 114 (E): C 179.646 179.646 177.423 2.223 RESID 114 (E): CA 61.868 61.868 58.357 3.511 RESID 114 (E): CB 29.505 29.505 28.758 0.747 RESID 114 (E): H 9.504 9.504 8.413 1.091 RESID 115 (L): N 120.459 120.459 118.649 1.810 RESID 115 (L): HA 3.840 3.840 4.307 -0.467 RESID 115 (L): C 180.220 180.220 178.996 1.224 RESID 115 (L): CA 57.391 57.391 55.867 1.524 RESID 115 (L): CB 42.800 42.800 41.831 0.969 RESID 115 (L): H 6.999 6.999 7.527 -0.528 RESID 116 (A): N 124.933 124.933 121.818 3.115 RESID 116 (A): HA 3.564 3.564 4.028 -0.464 RESID 116 (A): C 179.793 179.793 179.525 0.268 RESID 116 (A): CA 56.887 56.887 54.814 2.073 RESID 116 (A): CB 18.256 18.256 18.161 0.095 RESID 116 (A): H 8.268 8.268 8.575 -0.307 RESID 117 (G): N 102.618 102.618 105.865 -3.247 RESID 117 (G): C 179.378 179.378 174.987 4.391 RESID 117 (G): CA 47.648 47.648 46.361 1.287 RESID 117 (G): H 7.850 7.850 7.710 0.140 RESID 118 (A): N 121.834 121.834 123.772 -1.938 RESID 118 (A): HA 3.347 3.347 4.107 -0.760 RESID 118 (A): C 175.710 175.710 179.603 -3.893 RESID 118 (A): CA 53.830 53.830 54.082 -0.252 RESID 118 (A): CB 21.351 21.351 19.116 2.235 RESID 118 (A): H 6.711 6.711 7.381 -0.670 RESID 119 (L): N 115.513 115.513 118.835 -3.322 RESID 119 (L): HA 3.689 3.689 4.159 -0.470 RESID 119 (L): C 179.403 179.403 178.963 0.440 RESID 119 (L): CA 57.867 57.867 56.426 1.440 RESID 119 (L): CB 43.403 43.403 40.375 3.028 RESID 119 (L): H 7.751 7.751 7.635 0.116 RESID 120 (A): N 126.169 126.169 122.000 4.169 RESID 120 (A): HA 3.396 3.396 3.948 -0.552 RESID 120 (A): C 180.028 180.028 179.602 0.426 RESID 120 (A): CA 58.470 58.470 54.621 3.849 RESID 120 (A): CB 17.311 17.311 17.910 -0.599 RESID 120 (A): H 8.677 8.677 7.930 0.747 RESID 121 (Y): N 117.202 117.202 117.750 -0.548 RESID 121 (Y): HA 3.804 3.804 4.190 -0.386 RESID 121 (Y): C 179.190 179.190 178.079 1.111 RESID 121 (Y): CA 62.446 62.446 61.834 0.612 RESID 121 (Y): CB 41.175 41.175 37.796 3.379 RESID 121 (Y): H 7.814 7.814 7.423 0.391 RESID 122 (I): N 118.376 118.376 119.429 -1.053 RESID 122 (I): HA 3.221 3.221 3.899 -0.678 RESID 122 (I): C 179.567 179.567 177.849 1.718 RESID 122 (I): CA 65.709 65.709 64.223 1.486 RESID 122 (I): CB 39.364 39.364 37.661 1.703 RESID 122 (I): H 6.700 6.700 7.355 -0.655 RESID 123 (M): N 118.715 118.715 119.725 -1.010 RESID 123 (M): HA 3.930 3.930 4.191 -0.261 RESID 123 (M): CA 60.578 60.578 57.355 3.223 RESID 123 (M): H 7.875 7.875 8.087 -0.212 RESID 124 (D): N 122.640 122.640 118.313 4.327 RESID 124 (D): HA 4.024 4.024 4.352 -0.328 RESID 124 (D): C 178.465 178.465 177.890 0.575 RESID 124 (D): CA 58.125 58.125 56.778 1.347 RESID 124 (D): CB 40.239 40.239 41.171 -0.932 RESID 124 (D): H 8.982 8.982 7.954 1.028 RESID 125 (N): N 114.175 114.175 116.262 -2.087 RESID 125 (N): HA 4.355 4.355 4.616 -0.261 RESID 125 (N): C 178.251 178.251 175.441 2.810 RESID 125 (N): CA 54.217 54.217 53.987 0.230 RESID 125 (N): CB 39.514 39.514 39.319 0.195 RESID 125 (N): H 6.852 6.852 7.847 -0.995 RESID 126 (K): N 117.400 117.400 116.694 0.706 RESID 126 (K): HA 3.637 3.637 4.133 -0.496 RESID 126 (K): C 173.105 173.105 176.279 -3.174 RESID 126 (K): CA 58.019 58.019 56.846 1.173 RESID 126 (K): CB 29.937 29.937 29.392 0.545 RESID 126 (K): H 7.470 7.470 7.777 -0.307 RESID 127 (L): N 116.607 116.607 118.408 -1.801 RESID 127 (L): HA 3.888 3.888 4.010 -0.122 RESID 127 (L): C 177.241 177.241 176.271 0.970 RESID 127 (L): CA 57.037 57.037 56.814 0.223 RESID 127 (L): CB 44.944 44.944 42.254 2.690 RESID 127 (L): H 8.129 8.129 7.973 0.156 RESID 128 (A): N 116.230 116.230 114.614 1.616 RESID 128 (A): HA 4.556 4.556 4.273 0.283 RESID 128 (A): C 177.739 177.739 175.158 2.581 RESID 128 (A): CA 51.924 51.924 51.242 0.682 RESID 128 (A): CB 23.349 23.349 20.576 2.773 RESID 128 (A): H 6.989 6.989 7.306 -0.317 RESID 129 (Q): N 122.261 122.261 118.965 3.296 RESID 129 (Q): HA 4.193 4.193 4.651 -0.458 RESID 129 (Q): C 176.405 176.405 174.698 1.707 RESID 129 (Q): CA 56.131 56.131 54.237 1.894 RESID 129 (Q): CB 31.112 31.112 29.871 1.241 RESID 129 (Q): H 9.297 9.297 8.094 1.203 RESID 130 (I): N 124.990 124.990 127.445 -2.455 RESID 130 (I): HA 4.389 4.389 4.751 -0.362 RESID 130 (I): C 175.622 175.622 175.436 0.186 RESID 130 (I): CA 61.128 61.128 60.262 0.866 RESID 130 (I): CB 40.502 40.502 37.854 2.648 RESID 130 (I): H 8.241 8.241 8.899 -0.657 RESID 131 (E): N 127.920 127.920 128.125 -0.205 RESID 131 (E): HA 4.459 4.459 4.342 0.117 RESID 131 (E): C 176.434 176.434 176.029 0.405 RESID 131 (E): CA 55.043 55.043 56.424 -1.381 RESID 131 (E): H 8.550 8.550 8.430 0.120 RESID 132 (G): N 110.782 110.782 108.071 2.711 RESID 132 (G): C 176.678 176.678 172.657 4.021 RESID 132 (G): CA 45.486 45.486 44.685 0.801 RESID 132 (G): H 8.803 8.803 8.107 0.696 RESID 133 (V): N 122.743 122.743 122.364 0.379 RESID 133 (V): HA 4.458 4.458 4.621 -0.163 RESID 133 (V): C 171.962 171.962 174.683 -2.721 RESID 133 (V): CA 60.701 60.701 62.050 -1.349 RESID 133 (V): CB 37.576 37.576 36.419 1.157 RESID 133 (V): H 8.218 8.218 8.845 -0.627 RESID 134 (V): N 129.436 129.436 127.222 2.214 RESID 134 (V): HA 4.246 4.246 4.819 -0.573 RESID 134 (V): C 175.045 175.045 174.453 0.592 RESID 134 (V): CA 60.410 60.410 59.628 0.782 RESID 134 (V): H 7.724 7.724 8.818 -1.094 RESID 135 (P): HA 4.009 4.009 4.452 -0.443 RESID 135 (P): CA 64.896 64.896 63.918 0.978 RESID 135 (P): CB 32.700 32.700 31.864 0.836 RESID 136 (F): N 114.326 114.326 116.021 -1.695 RESID 136 (F): HA 4.151 4.151 4.476 -0.325 RESID 136 (F): C 176.141 176.141 176.983 -0.842 RESID 136 (F): CA 56.884 56.884 59.060 -2.176 RESID 136 (F): CB 39.774 39.774 38.715 1.059 RESID 136 (F): H 6.836 6.836 8.143 -1.307 RESID 137 (G): N 104.766 104.766 106.638 -1.872 RESID 137 (G): C 174.293 174.293 174.402 -0.109 RESID 137 (G): CA 46.785 46.785 45.384 1.401 RESID 137 (G): H 8.246 8.246 7.739 0.506 RESID 138 (A): N 121.881 121.881 118.739 3.142 RESID 138 (A): HA 3.781 3.781 3.946 -0.165 RESID 138 (A): C 176.160 176.160 177.284 -1.124 RESID 138 (A): CA 54.910 54.910 53.308 1.602 RESID 138 (A): CB 19.327 19.327 17.053 2.274 RESID 138 (A): H 8.006 8.006 8.195 -0.189 RESID 139 (N): N 113.333 113.333 115.388 -2.055 RESID 139 (N): HA 4.453 4.453 4.491 -0.038 RESID 139 (N): C 178.321 178.321 175.868 2.453 RESID 139 (N): CA 53.258 53.258 55.498 -2.240 RESID 139 (N): CB 39.189 39.189 38.922 0.267 RESID 139 (N): H 7.816 7.816 8.072 -0.256 RESID 140 (N): N 122.304 122.304 119.051 3.253 RESID 140 (N): HA 4.091 4.091 4.837 -0.746 RESID 140 (N): C 176.004 176.004 174.442 1.562 RESID 140 (N): CA 54.250 54.250 53.418 0.832 RESID 140 (N): CB 40.114 40.114 38.657 1.457 RESID 140 (N): H 7.583 7.583 8.129 -0.546 RESID 141 (A): N 121.529 121.529 127.203 -5.674 RESID 141 (A): HA 3.629 3.629 4.113 -0.484 RESID 141 (A): C 175.797 175.797 177.170 -1.373 RESID 141 (A): CA 54.391 54.391 53.107 1.284 RESID 141 (A): CB 20.390 20.390 19.000 1.390 RESID 141 (A): H 7.986 7.986 8.544 -0.558 RESID 142 (F): N 113.439 113.439 117.535 -4.096 RESID 142 (F): C 178.900 178.900 175.137 3.763 RESID 142 (F): CB 42.402 42.402 39.595 2.807 RESID 142 (F): H 8.092 8.092 7.622 0.470 RESID 143 (T): N 114.555 114.555 117.243 -2.688 RESID 143 (T): HA 5.039 5.039 4.393 0.646 RESID 143 (T): C 177.259 177.259 174.162 3.097 RESID 143 (T): CA 61.022 61.022 63.551 -2.529 RESID 143 (T): H 7.856 7.856 8.344 -0.488 RESID 144 (M): N 123.225 123.225 125.681 -2.456 RESID 144 (M): HA 4.861 4.861 4.851 0.010 RESID 144 (M): C 173.150 173.150 173.284 -0.134 RESID 144 (M): CA 53.809 53.809 51.706 2.103 RESID 144 (M): CB 37.419 37.419 32.186 5.233 RESID 144 (M): H 8.720 8.720 8.279 0.441 RESID 145 (P): HA 4.257 4.257 5.114 -0.857 RESID 145 (P): CA 63.520 63.520 62.648 0.872 RESID 145 (P): CB 33.585 33.585 32.128 1.457 RESID 146 (L): N 117.009 117.009 122.430 -5.421 RESID 146 (L): HA 4.333 4.333 4.746 -0.413 RESID 146 (L): C 174.470 174.470 174.839 -0.369 RESID 146 (L): CA 54.218 54.218 53.904 0.314 RESID 146 (L): CB 47.198 47.198 45.886 1.312 RESID 146 (L): H 7.300 7.300 8.280 -0.980 RESID 147 (H): N 128.727 128.727 126.109 2.618 RESID 147 (H): HA 4.703 4.703 5.221 -0.518 RESID 147 (H): C 175.525 175.525 174.730 0.795 RESID 147 (H): CA 56.550 56.550 54.930 1.620 RESID 147 (H): CB 33.193 33.193 30.324 2.869 RESID 147 (H): H 9.005 9.005 8.505 0.500 RESID 148 (M): N 127.504 127.504 124.438 3.066 RESID 148 (M): HA 5.093 5.093 4.963 0.130 RESID 148 (M): C 176.063 176.063 176.501 -0.438 RESID 148 (M): CA 55.102 55.102 54.230 0.873 RESID 148 (M): CB 37.754 37.754 34.378 3.376 RESID 148 (M): H 8.577 8.577 8.392 0.185 RESID 149 (T): N 117.214 117.214 116.755 0.459 RESID 149 (T): HA 4.442 4.442 4.925 -0.483 RESID 149 (T): C 175.611 175.611 173.035 2.576 RESID 149 (T): CA 62.210 62.210 62.425 -0.215 RESID 149 (T): CB 71.462 71.462 71.279 0.183 RESID 149 (T): H 8.562 8.562 8.600 -0.038 RESID 150 (F): N 123.446 123.446 127.963 -4.517 RESID 150 (F): HA 4.763 4.763 4.992 -0.229 RESID 150 (F): C 173.281 173.281 173.740 -0.459 RESID 150 (F): CA 57.166 57.166 57.222 -0.056 RESID 150 (F): CB 43.215 43.215 41.970 1.245 RESID 150 (F): H 8.063 8.063 9.127 -1.064 RESID 151 (W): N 124.626 124.626 130.751 -6.125 RESID 151 (W): HA 4.737 4.737 5.184 -0.447 RESID 151 (W): C 174.581 174.581 173.766 0.815 RESID 151 (W): CA 55.662 55.662 55.854 -0.192 RESID 151 (W): CB 33.560 33.560 33.052 0.508 RESID 151 (W): H 8.705 8.705 8.593 0.112 RESID 152 (G): N 107.917 107.917 112.449 -4.532 RESID 152 (G): C 176.205 176.205 172.614 3.591 RESID 152 (G): CA 47.404 47.404 44.770 2.634 RESID 152 (G): H 8.056 8.056 8.367 -0.311 RESID 153 (K): N 121.060 121.060 120.567 0.493 RESID 153 (K): HA 4.399 4.399 4.351 0.048 RESID 153 (K): C 172.347 172.347 177.944 -5.597 RESID 153 (K): CA 55.953 55.953 55.000 0.953 RESID 153 (K): CB 34.447 34.447 33.098 1.349 RESID 153 (K): H 8.806 8.806 8.475 0.331 RESID 154 (E): N 126.172 126.172 121.733 4.439 RESID 154 (E): HA 3.722 3.722 4.004 -0.282 RESID 154 (E): C 179.543 179.543 178.229 1.314 RESID 154 (E): CA 61.053 61.053 60.530 0.523 RESID 154 (E): CB 30.568 30.568 29.540 1.028 RESID 154 (E): H 9.110 9.110 8.889 0.221 RESID 155 (E): N 116.044 116.044 119.176 -3.132 RESID 155 (E): HA 3.939 3.939 4.038 -0.099 RESID 155 (E): C 179.288 179.288 178.330 0.958 RESID 155 (E): CA 59.609 59.609 59.087 0.522 RESID 155 (E): CB 29.862 29.862 28.738 1.124 RESID 155 (E): H 9.054 9.054 8.873 0.181 RESID 156 (N): N 117.975 117.975 118.944 -0.969 RESID 156 (N): HA 4.861 4.861 4.630 0.231 RESID 156 (N): C 177.764 177.764 177.229 0.535 RESID 156 (N): CA 53.787 53.787 55.958 -2.171 RESID 156 (N): CB 41.140 41.140 38.103 3.037 RESID 156 (N): H 8.049 8.049 8.137 -0.088 RESID 157 (R): N 123.887 123.887 120.606 3.281 RESID 157 (R): HA 1.923 1.923 3.901 -1.978 RESID 157 (R): C 175.069 175.069 177.973 -2.904 RESID 157 (R): CA 61.298 61.298 59.215 2.083 RESID 157 (R): CB 32.175 32.175 29.721 2.454 RESID 157 (R): H 7.438 7.438 8.425 -0.987 RESID 158 (K): N 120.763 120.763 120.388 0.375 RESID 158 (K): HA 3.557 3.557 3.937 -0.380 RESID 158 (K): C 179.222 179.222 178.362 0.860 RESID 158 (K): CA 60.250 60.250 59.334 0.916 RESID 158 (K): CB 32.547 32.547 32.131 0.416 RESID 158 (K): H 8.281 8.281 7.620 0.661 RESID 159 (A): N 122.126 122.126 121.331 0.795 RESID 159 (A): HA 3.815 3.815 4.138 -0.323 RESID 159 (A): C 178.401 178.401 180.131 -1.730 RESID 159 (A): CA 55.847 55.847 54.703 1.144 RESID 159 (A): CB 19.474 19.474 18.048 1.426 RESID 159 (A): H 7.869 7.869 7.571 0.298 RESID 160 (V): N 118.843 118.843 118.628 0.215 RESID 160 (V): HA 3.027 3.027 3.622 -0.595 RESID 160 (V): C 182.541 182.541 177.977 4.564 RESID 160 (V): CA 68.174 68.174 66.420 1.754 RESID 160 (V): CB 32.228 32.228 31.076 1.151 RESID 160 (V): H 7.400 7.400 8.363 -0.963 RESID 161 (S): N 115.825 115.825 114.865 0.960 RESID 161 (S): HA 3.494 3.494 3.936 -0.442 RESID 161 (S): C 177.700 177.700 176.383 1.317 RESID 161 (S): CA 63.517 63.517 61.679 1.838 RESID 161 (S): CB 63.530 63.530 62.701 0.829 RESID 161 (S): H 7.781 7.781 7.776 0.005 RESID 162 (D): N 122.654 122.654 120.774 1.880 RESID 162 (D): HA 4.024 4.024 4.261 -0.237 RESID 162 (D): C 181.188 181.188 178.354 2.834 RESID 162 (D): CA 58.147 58.147 57.247 0.900 RESID 162 (D): CB 40.761 40.761 40.967 -0.206 RESID 162 (D): H 9.024 9.024 7.876 1.148 RESID 163 (Q): N 121.737 121.737 119.437 2.300 RESID 163 (Q): HA 3.917 3.917 4.056 -0.139 RESID 163 (Q): C 179.677 179.677 178.344 1.333 RESID 163 (Q): CA 58.897 58.897 58.506 0.391 RESID 163 (Q): CB 27.137 27.137 28.568 -1.431 RESID 163 (Q): H 7.306 7.306 7.501 -0.195 RESID 164 (L): N 118.164 118.164 119.383 -1.219 RESID 164 (L): HA 3.745 3.745 4.141 -0.396 RESID 164 (L): C 178.357 178.357 179.764 -1.407 RESID 164 (L): CA 59.308 59.308 57.555 1.753 RESID 164 (L): CB 41.517 41.517 41.775 -0.258 RESID 164 (L): H 7.537 7.537 7.973 -0.436 RESID 165 (K): N 122.529 122.529 117.927 4.602 RESID 165 (K): HA 3.908 3.908 4.085 -0.177 RESID 165 (K): C 180.698 180.698 177.833 2.865 RESID 165 (K): CA 60.571 60.571 58.189 2.382 RESID 165 (K): CB 33.353 33.353 31.956 1.397 RESID 165 (K): H 8.155 8.155 7.973 0.182 RESID 166 (K): N 121.075 121.075 118.414 2.661 RESID 166 (K): HA 3.667 3.667 3.912 -0.245 RESID 166 (K): C 181.334 181.334 177.910 3.424 RESID 166 (K): CA 59.706 59.706 58.524 1.182 RESID 166 (K): H 7.549 7.549 7.655 -0.106 RESID 167 (H): N 116.575 116.575 113.142 3.433 RESID 167 (H): HA 4.151 4.151 4.633 -0.482 RESID 167 (H): C 177.661 177.661 175.641 2.020 RESID 167 (H): CA 56.833 56.833 56.683 0.150 RESID 167 (H): CB 33.847 33.847 31.215 2.632 RESID 167 (H): H 7.033 7.033 7.671 -0.638 RESID 168 (G): N 107.239 107.239 108.185 -0.946 RESID 168 (G): C 174.754 174.754 173.952 0.802 RESID 168 (G): CA 46.379 46.379 45.538 0.841 RESID 168 (G): H 7.472 7.472 7.794 -0.322 RESID 169 (F): N 120.389 120.389 120.557 -0.168 RESID 169 (F): C 174.695 174.695 174.152 0.543 RESID 169 (F): CB 42.999 42.999 40.507 2.492 RESID 169 (F): H 7.674 7.674 7.421 0.253 RESID 170 (K): N 121.445 121.445 124.119 -2.674 RESID 170 (K): HA 4.070 4.070 4.728 -0.658 RESID 170 (K): C 174.927 174.927 174.555 0.372 RESID 170 (K): CA 56.553 56.553 55.324 1.229 RESID 170 (K): CB 35.661 35.661 33.942 1.719 RESID 170 (K): H 8.062 8.062 8.737 -0.675 N HA C CA CB H RESID 52 (D): 1.837 -0.355 -1.860 -0.413 0.968 -0.178 RESID 53 (E): 0.908 -0.171 -0.988 -1.128 1.438 -0.425 RESID 54 (E): 4.834 -0.274 -0.318 0.692 1.986 -0.117 RESID 55 (V): 5.228 -0.049 0.456 -0.816 2.349 0.455 RESID 56 (D): 3.297 -0.445 1.419 1.407 -0.518 0.418 RESID 57 (S): 2.372 -0.313 1.028 2.357 0.721 -0.666 RESID 58 (V): 4.628 -0.280 0.409 0.509 1.498 1.096 RESID 59 (L): -2.138 -1.927 2.066 0.211 -0.258 -0.590 RESID 60 (F): -0.096 -0.204 1.749 -2.289 -1.669 0.040 RESID 61 (G): -1.562 ----- -0.546 0.269 ----- -0.826 RESID 62 (S): 0.053 0.160 -1.789 0.583 2.693 0.137 RESID 63 (L): -2.883 -0.292 -1.115 0.174 5.196 0.334 RESID 64 (R): 8.052 -0.614 1.247 1.257 -2.110 -0.054 RESID 65 (G): 2.764 ----- 0.964 0.042 ----- 0.701 RESID 66 (H): -0.702 -0.093 0.030 2.927 2.378 -1.639 RESID 67 (V): 0.142 -0.170 -0.050 0.801 0.624 0.550 RESID 68 (V): -3.267 0.487 -0.337 -1.995 4.160 0.523 RESID 69 (G): -1.318 ----- 0.044 0.958 ----- 0.506 RESID 70 (L): -6.131 0.009 2.409 1.346 0.325 -1.085 RESID 71 (R): -0.935 -0.428 0.676 0.977 0.222 0.633 RESID 72 (Y): -2.216 -0.389 -1.146 -2.314 -1.236 -0.467 RESID 73 (Y): 2.392 -0.695 0.830 -2.043 ----- -1.445 RESID 74 (T): -3.697 -0.031 1.076 0.225 -0.444 0.048 RESID 75 (G): 0.463 ----- -0.122 1.122 ----- -0.591 RESID 76 (V): 5.637 -0.006 1.784 -0.046 2.933 0.129 RESID 77 (V): -1.403 -0.207 -0.946 0.841 1.389 0.310 RESID 78 (N): -2.869 -0.143 -1.544 -1.544 1.653 -1.029 RESID 79 (N): -1.014 -0.584 2.507 -0.038 0.436 -0.799 RESID 80 (N): 3.229 -1.212 -0.164 4.216 -0.095 0.996 RESID 81 (E): -1.643 -0.145 0.804 -0.237 2.922 -0.537 RESID 82 (M): -2.143 -0.114 0.738 1.899 1.041 -0.655 RESID 83 (V): -5.000 -0.944 0.759 1.181 -0.442 -0.853 RESID 84 (A): 2.953 -0.330 0.869 0.605 0.652 0.406 RESID 85 (L): -3.080 0.278 1.329 -0.629 1.378 -0.210 RESID 86 (Q): 0.037 -0.373 1.633 1.588 0.622 0.158 RESID 87 (R): 4.454 ----- 1.455 ----- -0.012 0.556 RESID 88 (D): -5.879 0.383 ----- -2.184 0.745 -0.236 RESID 89 (P): ----- 0.186 0.352 -0.031 0.744 ----- RESID 90 (N): -0.365 -0.279 -0.231 -0.877 0.691 -0.523 RESID 91 (N): 5.429 -0.868 ----- 2.160 0.661 -0.649 RESID 92 (P): ----- -0.576 0.642 -0.097 0.211 ----- RESID 93 (Y): -0.724 -0.767 1.392 1.892 0.450 -0.089 RESID 94 (D): -2.701 -0.409 -0.488 0.701 3.303 -1.649 RESID 95 (K): 3.778 -0.093 1.859 0.973 0.091 0.709 RESID 96 (N): 3.817 -0.368 -1.661 0.562 1.221 -0.102 RESID 97 (A): -4.104 -1.016 ----- 2.507 0.612 -0.475 RESID 98 (I): 2.252 -0.593 2.054 2.103 0.930 0.490 RESID 99 (K): 2.118 -1.057 1.213 2.900 -1.486 -0.071 RESID 100 (V): -0.973 -0.961 0.120 1.699 ----- -0.875 RESID 101 (N): 2.524 -0.203 0.784 0.160 0.337 0.892 RESID 102 (N): -2.379 -0.224 1.481 -1.885 1.264 -0.648 RESID 103 (V): -0.528 -0.464 0.683 1.195 1.869 0.354 RESID 104 (N): -1.467 -0.108 -0.014 -0.032 0.701 -1.075 RESID 105 (G): 2.303 ----- -0.085 1.239 ----- -0.063 RESID 106 (N): -0.309 -0.211 1.485 -0.203 1.641 -0.594 RESID 107 (Q): 8.107 -0.048 0.042 3.277 ----- 0.041 RESID 108 (V): 3.107 -0.291 -0.814 -1.484 2.565 1.260 RESID 109 (G): -1.570 ----- 2.678 2.032 ----- -0.744 RESID 110 (H): 5.062 0.279 1.987 2.880 2.252 0.735 RESID 111 (L): -5.668 -0.512 1.628 3.033 0.271 0.432 RESID 112 (K): -1.413 -0.231 -0.088 1.191 2.663 -0.734 RESID 113 (K): 1.803 -0.196 1.114 2.453 1.059 0.545 RESID 114 (E): 4.915 -0.002 2.223 3.511 0.747 1.091 RESID 115 (L): 1.810 -0.467 1.224 1.524 0.969 -0.528 RESID 116 (A): 3.115 -0.464 0.268 2.073 0.095 -0.307 RESID 117 (G): -3.247 ----- 4.391 1.287 ----- 0.140 RESID 118 (A): -1.938 -0.760 -3.893 -0.252 2.235 -0.670 RESID 119 (L): -3.322 -0.470 0.440 1.440 3.028 0.116 RESID 120 (A): 4.169 -0.552 0.426 3.849 -0.599 0.747 RESID 121 (Y): -0.548 -0.386 1.111 0.612 3.379 0.391 RESID 122 (I): -1.053 -0.678 1.718 1.486 1.703 -0.655 RESID 123 (M): -1.010 -0.261 ----- 3.223 ----- -0.212 RESID 124 (D): 4.327 -0.328 0.575 1.347 -0.932 1.028 RESID 125 (N): -2.087 -0.261 2.810 0.230 0.195 -0.995 RESID 126 (K): 0.706 -0.496 -3.174 1.173 0.545 -0.307 RESID 127 (L): -1.801 -0.122 0.970 0.223 2.690 0.156 RESID 128 (A): 1.616 0.283 2.581 0.682 2.773 -0.317 RESID 129 (Q): 3.296 -0.458 1.707 1.894 1.241 1.203 RESID 130 (I): -2.455 -0.362 0.186 0.866 2.648 -0.657 RESID 131 (E): -0.205 0.117 0.405 -1.381 ----- 0.120 RESID 132 (G): 2.711 ----- 4.021 0.801 ----- 0.696 RESID 133 (V): 0.379 -0.163 -2.721 -1.349 1.157 -0.627 RESID 134 (V): 2.214 -0.573 0.592 0.782 ----- -1.094 RESID 135 (P): ----- -0.443 ----- 0.978 0.836 ----- RESID 136 (F): -1.695 -0.325 -0.842 -2.176 1.059 -1.307 RESID 137 (G): -1.872 ----- -0.109 1.401 ----- 0.506 RESID 138 (A): 3.142 -0.165 -1.124 1.602 2.274 -0.189 RESID 139 (N): -2.055 -0.038 2.453 -2.240 0.267 -0.256 RESID 140 (N): 3.253 -0.746 1.562 0.832 1.457 -0.546 RESID 141 (A): -5.674 -0.484 -1.373 1.284 1.390 -0.558 RESID 142 (F): -4.096 ----- 3.763 ----- 2.807 0.470 RESID 143 (T): -2.688 0.646 3.097 -2.529 ----- -0.488 RESID 144 (M): -2.456 0.010 -0.134 2.103 5.233 0.441 RESID 145 (P): ----- -0.857 ----- 0.872 1.457 ----- RESID 146 (L): -5.421 -0.413 -0.369 0.314 1.312 -0.980 RESID 147 (H): 2.618 -0.518 0.795 1.620 2.869 0.500 RESID 148 (M): 3.066 0.130 -0.438 0.873 3.376 0.185 RESID 149 (T): 0.459 -0.483 2.576 -0.215 0.183 -0.038 RESID 150 (F): -4.517 -0.229 -0.459 -0.056 1.245 -1.064 RESID 151 (W): -6.125 -0.447 0.815 -0.192 0.508 0.112 RESID 152 (G): -4.532 ----- 3.591 2.634 ----- -0.311 RESID 153 (K): 0.493 0.048 -5.597 0.953 1.349 0.331 RESID 154 (E): 4.439 -0.282 1.314 0.523 1.028 0.221 RESID 155 (E): -3.132 -0.099 0.958 0.522 1.124 0.181 RESID 156 (N): -0.969 0.231 0.535 -2.171 3.037 -0.088 RESID 157 (R): 3.281 -1.978 -2.904 2.083 2.454 -0.987 RESID 158 (K): 0.375 -0.380 0.860 0.916 0.416 0.661 RESID 159 (A): 0.795 -0.323 -1.730 1.144 1.426 0.298 RESID 160 (V): 0.215 -0.595 4.564 1.754 1.151 -0.963 RESID 161 (S): 0.960 -0.442 1.317 1.838 0.829 0.005 RESID 162 (D): 1.880 -0.237 2.834 0.900 -0.206 1.148 RESID 163 (Q): 2.300 -0.139 1.333 0.391 -1.431 -0.195 RESID 164 (L): -1.219 -0.396 -1.407 1.753 -0.258 -0.436 RESID 165 (K): 4.602 -0.177 2.865 2.382 1.397 0.182 RESID 166 (K): 2.661 -0.245 3.424 1.182 ----- -0.106 RESID 167 (H): 3.433 -0.482 2.020 0.150 2.632 -0.638 RESID 168 (G): -0.946 ----- 0.802 0.841 ----- -0.322 RESID 169 (F): -0.168 ----- 0.543 ----- 2.492 0.253 RESID 170 (K): -2.674 -0.658 0.372 1.229 1.719 -0.675 DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 115 Average Difference: -0.198 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.528 ppm Count: 128 Average Difference: 0.313 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.756 ppm Count: 114 Average Difference: -0.645 +/- 1.641 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 117 Average Difference: -0.727 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 1.802 ppm Count: 101 Average Difference: -1.209 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 115 Average Difference: 0.109 +/- 0.645 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.401 -0.269 RESID 51 (S): C 175.388 175.388 174.705 0.683 RESID 51 (S): CA 59.546 59.546 59.712 -0.166 RESID 51 (S): CB 64.627 64.627 63.490 1.137 RESID 52 (D): N 122.751 122.751 121.299 1.452 RESID 52 (D): HA 4.228 4.228 4.528 -0.300 RESID 52 (D): C 177.122 177.122 178.228 -1.106 RESID 52 (D): CA 55.747 55.747 56.467 -0.720 RESID 52 (D): CB 41.668 41.668 40.573 1.095 RESID 52 (D): H 8.271 8.271 8.402 -0.131 RESID 53 (E): N 120.650 120.650 118.236 2.414 RESID 53 (E): HA 3.915 3.915 4.253 -0.338 RESID 53 (E): C 177.380 177.380 177.901 -0.521 RESID 53 (E): CA 57.670 57.670 57.552 0.118 RESID 53 (E): CB 31.096 31.096 29.884 1.212 RESID 53 (E): H 7.911 7.911 7.800 0.111 RESID 54 (E): N 122.537 122.537 119.015 3.522 RESID 54 (E): HA 3.982 3.982 4.206 -0.224 RESID 54 (E): C 177.364 177.364 177.503 -0.139 RESID 54 (E): CA 57.235 57.235 56.649 0.586 RESID 54 (E): CB 30.913 30.913 29.249 1.664 RESID 54 (E): H 7.938 7.938 7.549 0.389 RESID 55 (V): N 121.421 121.421 112.736 8.685 RESID 55 (V): HA 3.820 3.820 4.022 -0.202 RESID 55 (V): C 176.642 176.642 176.425 0.217 RESID 55 (V): CA 63.079 63.079 63.290 -0.211 RESID 55 (V): CB 33.839 33.839 31.742 2.097 RESID 55 (V): H 7.773 7.773 7.357 0.416 RESID 56 (D): N 124.256 124.256 122.034 2.222 RESID 56 (D): HA 4.321 4.321 4.871 -0.550 RESID 56 (D): C 176.628 176.628 175.521 1.107 RESID 56 (D): CA 55.306 55.306 53.715 1.591 RESID 56 (D): CB 41.796 41.796 42.295 -0.499 RESID 56 (D): H 8.109 8.109 7.657 0.452 RESID 57 (S): N 116.602 116.602 118.445 -1.843 RESID 57 (S): HA 4.171 4.171 4.553 -0.382 RESID 57 (S): C 174.493 174.493 174.767 -0.274 RESID 57 (S): CA 59.127 59.127 58.078 1.050 RESID 57 (S): CB 65.240 65.240 63.395 1.845 RESID 57 (S): H 7.650 7.650 8.466 -0.816 RESID 58 (V): N 121.062 121.062 120.529 0.533 RESID 58 (V): HA 4.343 4.343 4.642 -0.299 RESID 58 (V): C 175.102 175.102 174.976 0.126 RESID 58 (V): CA 60.699 60.699 60.072 0.627 RESID 58 (V): CB 35.738 35.738 33.251 2.487 RESID 58 (V): H 9.140 9.140 8.614 0.526 RESID 59 (L): N 124.289 124.289 122.521 1.768 RESID 59 (L): HA 3.208 3.208 4.547 -1.339 RESID 59 (L): C 178.716 178.716 175.948 2.768 RESID 59 (L): CA 55.431 55.431 55.497 -0.066 RESID 59 (L): CB 42.527 42.527 40.847 1.680 RESID 59 (L): H 7.899 7.899 8.433 -0.534 RESID 60 (F): N 127.867 127.867 127.835 0.032 RESID 60 (F): HA 4.621 4.621 4.425 0.196 RESID 60 (F): C 177.138 177.138 176.030 1.108 RESID 60 (F): CA 55.668 55.668 59.307 -3.639 RESID 60 (F): CB 38.542 38.542 40.380 -1.838 RESID 60 (F): H 8.895 8.895 8.438 0.457 RESID 61 (G): N 104.204 104.204 105.029 -0.825 RESID 61 (G): C 171.354 171.354 171.769 -0.415 RESID 61 (G): CA 45.147 45.147 44.743 0.404 RESID 61 (G): H 6.803 6.803 7.441 -0.638 RESID 62 (S): N 115.283 115.283 114.643 0.640 RESID 62 (S): HA 5.415 5.415 4.797 0.618 RESID 62 (S): C 172.742 172.742 173.395 -0.653 RESID 62 (S): CA 57.782 57.782 57.432 0.350 RESID 62 (S): CB 68.090 68.090 66.152 1.938 RESID 62 (S): H 8.545 8.545 8.201 0.344 RESID 63 (L): N 120.955 120.955 124.569 -3.614 RESID 63 (L): HA 4.320 4.320 4.659 -0.339 RESID 63 (L): C 175.455 175.455 176.235 -0.780 RESID 63 (L): CA 55.175 55.175 54.007 1.168 RESID 63 (L): CB 48.522 48.522 42.757 5.765 RESID 63 (L): H 8.641 8.641 8.546 0.095 RESID 64 (R): N 125.221 125.221 124.116 1.105 RESID 64 (R): HA 4.725 4.725 5.026 -0.301 RESID 64 (R): C 176.629 176.629 175.874 0.755 RESID 64 (R): CA 55.584 55.584 55.407 0.177 RESID 64 (R): CB 31.603 31.603 28.969 2.634 RESID 64 (R): H 8.289 8.289 8.635 -0.346 RESID 65 (G): N 112.442 112.442 110.003 2.439 RESID 65 (G): C 172.784 172.784 172.345 0.439 RESID 65 (G): CA 45.566 45.566 43.273 2.293 RESID 65 (G): H 8.540 8.540 8.165 0.375 RESID 66 (H): N 117.440 117.440 118.391 -0.951 RESID 66 (H): HA 4.984 4.984 5.232 -0.248 RESID 66 (H): C 174.571 174.571 174.724 -0.153 RESID 66 (H): CA 57.791 57.791 54.623 3.168 RESID 66 (H): CB 35.851 35.851 32.459 3.393 RESID 66 (H): H 6.699 6.699 8.043 -1.344 RESID 67 (V): N 124.082 124.082 124.078 0.004 RESID 67 (V): HA 4.080 4.080 4.168 -0.088 RESID 67 (V): C 175.991 175.991 175.619 0.372 RESID 67 (V): CA 62.350 62.350 61.520 0.830 RESID 67 (V): CB 32.894 32.894 32.129 0.765 RESID 67 (V): H 9.347 9.347 8.690 0.657 RESID 68 (V): N 119.330 119.330 122.444 -3.114 RESID 68 (V): HA 4.983 4.983 4.580 0.403 RESID 68 (V): C 176.940 176.940 176.957 -0.017 RESID 68 (V): CA 60.095 60.095 62.038 -1.943 RESID 68 (V): CB 35.866 35.866 31.391 4.475 RESID 68 (V): H 9.187 9.187 8.496 0.691 RESID 69 (G): N 108.799 108.799 110.669 -1.870 RESID 69 (G): C 176.080 176.080 176.178 -0.098 RESID 69 (G): CA 47.754 47.754 47.070 0.684 RESID 69 (G): H 9.160 9.160 8.219 0.941 RESID 70 (L): N 115.170 115.170 119.221 -4.051 RESID 70 (L): HA 4.096 4.096 4.143 -0.047 RESID 70 (L): C 180.919 180.919 177.588 3.331 RESID 70 (L): CA 58.104 58.104 56.804 1.300 RESID 70 (L): CB 41.908 41.908 41.723 0.185 RESID 70 (L): H 6.761 6.761 7.881 -1.120 RESID 71 (R): N 114.239 114.239 114.829 -0.590 RESID 71 (R): HA 3.749 3.749 4.136 -0.388 RESID 71 (R): C 177.953 177.953 177.070 0.883 RESID 71 (R): CA 58.113 58.113 56.240 1.873 RESID 71 (R): CB 30.068 30.068 29.248 0.820 RESID 71 (R): H 8.167 8.167 7.574 0.593 RESID 72 (Y): N 119.348 119.348 121.383 -2.035 RESID 72 (Y): HA 3.815 3.815 4.248 -0.433 RESID 72 (Y): C 174.749 174.749 175.939 -1.190 RESID 72 (Y): CA 58.814 58.814 60.806 -1.992 RESID 72 (Y): CB 37.817 37.817 38.735 -0.918 RESID 72 (Y): H 7.333 7.333 7.713 -0.380 RESID 73 (Y): N 117.827 117.827 117.651 0.176 RESID 73 (Y): HA 3.769 3.769 4.407 -0.638 RESID 73 (Y): C 176.716 176.716 175.986 0.730 RESID 73 (Y): CA 57.384 57.384 58.749 -1.365 RESID 73 (Y): H 6.986 6.986 8.533 -1.547 RESID 74 (T): N 108.253 108.253 108.726 -0.473 RESID 74 (T): HA 4.339 4.339 4.151 0.188 RESID 74 (T): C 177.109 177.109 175.441 1.668 RESID 74 (T): CA 61.869 61.869 61.489 0.381 RESID 74 (T): CB 70.817 70.817 70.176 0.641 RESID 74 (T): H 8.350 8.350 7.916 0.434 RESID 75 (G): N 111.655 111.655 111.007 0.648 RESID 75 (G): C 173.903 173.903 175.025 -1.122 RESID 75 (G): CA 47.066 47.066 45.742 1.324 RESID 75 (G): H 7.589 7.589 8.306 -0.717 RESID 76 (V): N 122.677 122.677 118.111 4.566 RESID 76 (V): HA 4.159 4.159 4.019 0.140 RESID 76 (V): C 176.771 176.771 175.500 1.271 RESID 76 (V): CA 61.795 61.795 62.495 -0.700 RESID 76 (V): CB 35.413 35.413 31.420 3.993 RESID 76 (V): H 7.683 7.683 7.161 0.522 RESID 77 (V): N 123.680 123.680 122.106 1.574 RESID 77 (V): HA 4.057 4.057 4.380 -0.323 RESID 77 (V): C 173.920 173.920 174.562 -0.642 RESID 77 (V): CA 61.073 61.073 59.428 1.645 RESID 77 (V): CB 36.582 36.582 34.187 2.395 RESID 77 (V): H 8.470 8.470 7.818 0.652 RESID 78 (N): N 121.071 121.071 118.503 2.568 RESID 78 (N): HA 4.510 4.510 4.661 -0.151 RESID 78 (N): C 174.637 174.637 176.164 -1.527 RESID 78 (N): CA 52.136 52.136 53.346 -1.210 RESID 78 (N): CB 42.117 42.117 40.274 1.843 RESID 78 (N): H 7.519 7.519 8.599 -1.080 RESID 79 (N): N 117.674 117.674 119.010 -1.336 RESID 79 (N): HA 3.785 3.785 4.456 -0.671 RESID 79 (N): C 177.430 177.430 175.070 2.360 RESID 79 (N): CA 55.865 55.865 55.942 -0.077 RESID 79 (N): CB 39.073 39.073 38.785 0.288 RESID 79 (N): H 8.069 8.069 8.692 -0.623 RESID 80 (N): N 117.097 117.097 116.097 1.000 RESID 80 (N): HA 3.835 3.835 5.051 -1.216 RESID 80 (N): C 174.497 174.497 174.144 0.353 RESID 80 (N): CA 55.890 55.890 52.141 3.749 RESID 80 (N): CB 38.364 38.364 38.607 -0.243 RESID 80 (N): H 8.810 8.810 7.744 1.066 RESID 81 (E): N 120.093 120.093 121.249 -1.156 RESID 81 (E): HA 4.056 4.056 4.237 -0.181 RESID 81 (E): C 176.013 176.013 175.300 0.713 RESID 81 (E): CA 56.903 56.903 56.813 0.090 RESID 81 (E): CB 33.459 33.459 30.906 2.553 RESID 81 (E): H 7.224 7.224 7.652 -0.428 RESID 82 (M): N 121.855 121.855 126.159 -4.304 RESID 82 (M): HA 4.633 4.633 4.772 -0.139 RESID 82 (M): C 176.181 176.181 174.539 1.642 RESID 82 (M): CA 56.515 56.515 54.216 2.299 RESID 82 (M): CB 34.397 34.397 34.624 -0.227 RESID 82 (M): H 7.834 7.834 8.418 -0.584 RESID 83 (V): N 112.666 112.666 119.863 -7.197 RESID 83 (V): HA 4.241 4.241 4.679 -0.438 RESID 83 (V): C 174.847 174.847 173.955 0.892 RESID 83 (V): CA 59.792 59.792 59.078 0.714 RESID 83 (V): CB 34.747 34.747 34.746 0.001 RESID 83 (V): H 7.395 7.395 7.998 -0.603 RESID 84 (A): N 124.024 124.024 121.366 2.658 RESID 84 (A): HA 4.393 4.393 4.764 -0.371 RESID 84 (A): C 176.681 176.681 175.478 1.203 RESID 84 (A): CA 51.363 51.363 50.858 0.505 RESID 84 (A): CB 22.694 22.694 22.394 0.300 RESID 84 (A): H 8.571 8.571 8.543 0.028 RESID 85 (L): N 122.948 122.948 123.380 -0.432 RESID 85 (L): HA 4.695 4.695 4.414 0.281 RESID 85 (L): C 177.702 177.702 176.289 1.413 RESID 85 (L): CA 54.511 54.511 55.166 -0.655 RESID 85 (L): CB 43.062 43.062 42.317 0.745 RESID 85 (L): H 8.109 8.109 8.751 -0.642 RESID 86 (Q): N 124.316 124.316 124.310 0.006 RESID 86 (Q): HA 4.345 4.345 4.554 -0.209 RESID 86 (Q): C 176.050 176.050 174.386 1.664 RESID 86 (Q): CA 55.028 55.028 54.004 1.024 RESID 86 (Q): CB 33.859 33.859 32.006 1.853 RESID 86 (Q): H 8.483 8.483 8.153 0.330 RESID 87 (R): N 130.047 130.047 125.192 4.855 RESID 87 (R): C 177.068 177.068 175.577 1.491 RESID 87 (R): CB 30.030 30.030 31.356 -1.326 RESID 87 (R): H 9.130 9.130 8.602 0.528 RESID 88 (D): N 119.223 119.223 122.189 -2.966 RESID 88 (D): HA 4.908 4.908 4.528 0.380 RESID 88 (D): CA 51.677 51.677 53.888 -2.211 RESID 88 (D): CB 43.123 43.123 40.954 2.169 RESID 88 (D): H 7.849 7.849 8.153 -0.304 RESID 89 (P): HA 4.579 4.579 4.433 0.146 RESID 89 (P): C 177.589 177.589 176.205 1.384 RESID 89 (P): CA 64.305 64.305 63.888 0.417 RESID 89 (P): CB 33.195 33.195 32.660 0.535 RESID 90 (N): N 116.029 116.029 116.357 -0.328 RESID 90 (N): HA 4.446 4.446 4.730 -0.284 RESID 90 (N): C 175.263 175.263 173.777 1.486 RESID 90 (N): CA 53.252 53.252 53.522 -0.270 RESID 90 (N): CB 39.789 39.789 39.517 0.272 RESID 90 (N): H 7.583 7.583 8.275 -0.692 RESID 91 (N): N 125.053 125.053 120.426 4.627 RESID 91 (N): HA 4.296 4.296 5.104 -0.808 RESID 91 (N): CA 53.608 53.608 51.218 2.390 RESID 91 (N): CB 40.183 40.183 39.167 1.016 RESID 91 (N): H 7.068 7.068 8.097 -1.029 RESID 92 (P): HA 3.773 3.773 4.118 -0.345 RESID 92 (P): C 177.564 177.564 176.742 0.822 RESID 92 (P): CA 64.860 64.860 64.652 0.208 RESID 92 (P): CB 32.377 32.377 32.039 0.338 RESID 93 (Y): N 117.807 117.807 116.283 1.524 RESID 93 (Y): HA 3.776 3.776 4.528 -0.752 RESID 93 (Y): C 176.938 176.938 175.994 0.944 RESID 93 (Y): CA 59.903 59.903 59.029 0.874 RESID 93 (Y): CB 39.108 39.108 38.592 0.517 RESID 93 (Y): H 7.920 7.920 8.232 -0.312 RESID 94 (D): N 118.032 118.032 119.072 -1.040 RESID 94 (D): HA 4.189 4.189 4.922 -0.733 RESID 94 (D): C 176.160 176.160 176.772 -0.612 RESID 94 (D): CA 54.581 54.581 53.878 0.703 RESID 94 (D): CB 43.096 43.096 39.486 3.610 RESID 94 (D): H 6.995 6.995 8.285 -1.290 RESID 95 (K): N 127.518 127.518 122.559 4.959 RESID 95 (K): HA 3.945 3.945 4.259 -0.314 RESID 95 (K): C 178.263 178.263 177.034 1.229 RESID 95 (K): CA 59.082 59.082 58.524 0.558 RESID 95 (K): CB 32.387 32.387 32.341 0.046 RESID 95 (K): H 8.470 8.470 7.809 0.661 RESID 96 (N): N 119.054 119.054 115.624 3.430 RESID 96 (N): HA 4.052 4.052 4.414 -0.362 RESID 96 (N): C 173.562 173.562 174.533 -0.971 RESID 96 (N): CA 54.105 54.105 53.845 0.260 RESID 96 (N): CB 39.195 39.195 38.079 1.116 RESID 96 (N): H 7.986 7.986 8.352 -0.366 RESID 97 (A): N 117.654 117.654 123.277 -5.623 RESID 97 (A): HA 3.356 3.356 4.302 -0.946 RESID 97 (A): CA 54.662 54.662 51.507 3.155 RESID 97 (A): CB 20.741 20.741 18.916 1.825 RESID 97 (A): H 6.777 6.777 7.113 -0.336 RESID 98 (I): N 125.202 125.202 124.722 0.480 RESID 98 (I): HA 3.990 3.990 4.225 -0.235 RESID 98 (I): C 176.276 176.276 174.790 1.486 RESID 98 (I): CA 62.549 62.549 60.900 1.649 RESID 98 (I): CB 42.934 42.934 40.052 2.882 RESID 98 (I): H 8.960 8.960 7.921 1.039 RESID 99 (K): N 127.266 127.266 128.901 -1.635 RESID 99 (K): HA 3.841 3.841 4.779 -0.938 RESID 99 (K): C 175.982 175.982 174.933 1.049 RESID 99 (K): CA 57.388 57.388 54.196 3.192 RESID 99 (K): CB 35.213 35.213 34.118 1.095 RESID 99 (K): H 8.929 8.929 8.640 0.289 RESID 100 (V): N 120.680 120.680 127.854 -7.174 RESID 100 (V): HA 4.158 4.158 4.276 -0.118 RESID 100 (V): C 174.786 174.786 174.765 0.021 RESID 100 (V): CA 61.814 61.814 62.206 -0.392 RESID 100 (V): H 7.363 7.363 8.510 -1.147 RESID 101 (N): N 127.192 127.192 124.433 2.759 RESID 101 (N): HA 5.074 5.074 5.319 -0.245 RESID 101 (N): C 175.753 175.753 174.619 1.134 RESID 101 (N): CA 51.448 51.448 51.515 -0.067 RESID 101 (N): CB 42.130 42.130 41.085 1.045 RESID 101 (N): H 8.997 8.997 8.843 0.154 RESID 102 (N): N 118.027 118.027 117.482 0.545 RESID 102 (N): HA 4.561 4.561 4.982 -0.421 RESID 102 (N): C 178.869 178.869 176.518 2.351 RESID 102 (N): CA 51.909 51.909 51.561 0.348 RESID 102 (N): CB 40.117 40.117 39.894 0.223 RESID 102 (N): H 8.255 8.255 8.656 -0.401 RESID 103 (V): N 118.129 118.129 118.717 -0.588 RESID 103 (V): HA 3.511 3.511 3.796 -0.285 RESID 103 (V): C 176.966 176.966 176.428 0.538 RESID 103 (V): CA 65.684 65.684 64.757 0.927 RESID 103 (V): CB 32.615 32.615 32.110 0.505 RESID 103 (V): H 8.851 8.851 8.376 0.475 RESID 104 (N): N 117.864 117.864 116.936 0.928 RESID 104 (N): HA 4.495 4.495 4.722 -0.227 RESID 104 (N): C 176.162 176.162 175.906 0.256 RESID 104 (N): CA 54.139 54.139 53.394 0.745 RESID 104 (N): CB 40.167 40.167 39.380 0.787 RESID 104 (N): H 7.146 7.146 7.979 -0.833 RESID 105 (G): N 108.029 108.029 106.240 1.789 RESID 105 (G): C 174.349 174.349 173.830 0.519 RESID 105 (G): CA 46.019 46.019 44.698 1.321 RESID 105 (G): H 7.867 7.867 8.304 -0.437 RESID 106 (N): N 119.971 119.971 120.021 -0.050 RESID 106 (N): HA 4.462 4.462 4.723 -0.261 RESID 106 (N): C 175.720 175.720 174.911 0.809 RESID 106 (N): CA 53.233 53.233 52.730 0.503 RESID 106 (N): CB 40.755 40.755 39.789 0.966 RESID 106 (N): H 7.658 7.658 8.175 -0.517 RESID 107 (Q): N 127.295 127.295 122.623 4.672 RESID 107 (Q): HA 4.348 4.348 4.322 0.026 RESID 107 (Q): C 176.582 176.582 175.447 1.135 RESID 107 (Q): CA 59.013 59.013 56.978 2.035 RESID 107 (Q): H 8.649 8.649 8.549 0.100 RESID 108 (V): N 126.515 126.515 122.109 4.406 RESID 108 (V): HA 3.583 3.583 3.905 -0.322 RESID 108 (V): C 175.869 175.869 176.181 -0.312 RESID 108 (V): CA 63.154 63.154 64.418 -1.264 RESID 108 (V): CB 35.043 35.043 32.366 2.677 RESID 108 (V): H 9.197 9.197 8.224 0.973 RESID 109 (G): N 101.297 101.297 103.913 -2.616 RESID 109 (G): C 173.935 173.935 171.341 2.594 RESID 109 (G): CA 46.807 46.807 45.029 1.778 RESID 109 (G): H 6.612 6.612 7.403 -0.791 RESID 110 (H): N 124.572 124.572 117.392 7.180 RESID 110 (H): HA 5.064 5.064 5.066 -0.002 RESID 110 (H): C 175.634 175.634 173.947 1.687 RESID 110 (H): CA 58.135 58.135 55.630 2.505 RESID 110 (H): CB 34.416 34.416 32.843 1.573 RESID 110 (H): H 8.994 8.994 8.232 0.762 RESID 111 (L): N 120.339 120.339 120.772 -0.433 RESID 111 (L): HA 3.913 3.913 4.408 -0.495 RESID 111 (L): C 177.827 177.827 176.769 1.058 RESID 111 (L): CA 56.961 56.961 54.373 2.588 RESID 111 (L): CB 44.168 44.168 43.378 0.790 RESID 111 (L): H 8.254 8.254 8.592 -0.338 RESID 112 (K): N 123.707 123.707 122.523 1.184 RESID 112 (K): HA 3.965 3.965 4.260 -0.295 RESID 112 (K): C 177.859 177.859 177.766 0.093 RESID 112 (K): CA 58.483 58.483 55.839 2.644 RESID 112 (K): CB 35.050 35.050 31.648 3.402 RESID 112 (K): H 7.769 7.769 8.809 -1.040 RESID 113 (K): N 128.398 128.398 127.354 1.044 RESID 113 (K): HA 3.652 3.652 3.786 -0.134 RESID 113 (K): C 179.448 179.448 177.992 1.456 RESID 113 (K): CA 62.054 62.054 59.291 2.763 RESID 113 (K): CB 32.900 32.900 31.764 1.136 RESID 113 (K): H 9.618 9.618 8.760 0.858 RESID 114 (E): N 122.800 122.800 118.524 4.276 RESID 114 (E): HA 3.895 3.895 3.665 0.230 RESID 114 (E): C 179.646 179.646 178.324 1.322 RESID 114 (E): CA 61.868 61.868 58.581 3.287 RESID 114 (E): CB 29.505 29.505 28.867 0.638 RESID 114 (E): H 9.504 9.504 8.271 1.233 RESID 115 (L): N 120.459 120.459 119.654 0.805 RESID 115 (L): HA 3.840 3.840 4.240 -0.400 RESID 115 (L): C 180.220 180.220 179.288 0.932 RESID 115 (L): CA 57.391 57.391 56.193 1.198 RESID 115 (L): CB 42.800 42.800 40.581 2.219 RESID 115 (L): H 6.999 6.999 7.586 -0.587 RESID 116 (A): N 124.933 124.933 120.093 4.840 RESID 116 (A): HA 3.564 3.564 3.980 -0.416 RESID 116 (A): C 179.793 179.793 179.175 0.618 RESID 116 (A): CA 56.887 56.887 54.371 2.516 RESID 116 (A): CB 18.256 18.256 18.250 0.006 RESID 116 (A): H 8.268 8.268 8.580 -0.312 RESID 117 (G): N 102.618 102.618 106.262 -3.644 RESID 117 (G): C 179.378 179.378 175.257 4.121 RESID 117 (G): CA 47.648 47.648 46.680 0.968 RESID 117 (G): H 7.850 7.850 7.424 0.426 RESID 118 (A): N 121.834 121.834 123.528 -1.694 RESID 118 (A): HA 3.347 3.347 4.442 -1.095 RESID 118 (A): C 175.710 175.710 179.853 -4.143 RESID 118 (A): CA 53.830 53.830 54.150 -0.320 RESID 118 (A): CB 21.351 21.351 19.176 2.175 RESID 118 (A): H 6.711 6.711 7.428 -0.717 RESID 119 (L): N 115.513 115.513 119.450 -3.937 RESID 119 (L): HA 3.689 3.689 4.166 -0.477 RESID 119 (L): C 179.403 179.403 178.965 0.438 RESID 119 (L): CA 57.867 57.867 56.640 1.227 RESID 119 (L): CB 43.403 43.403 40.278 3.126 RESID 119 (L): H 7.751 7.751 7.660 0.091 RESID 120 (A): N 126.169 126.169 122.172 3.997 RESID 120 (A): HA 3.396 3.396 3.938 -0.542 RESID 120 (A): C 180.028 180.028 179.526 0.502 RESID 120 (A): CA 58.470 58.470 54.978 3.492 RESID 120 (A): CB 17.311 17.311 17.857 -0.546 RESID 120 (A): H 8.677 8.677 8.172 0.505 RESID 121 (Y): N 117.202 117.202 117.495 -0.293 RESID 121 (Y): HA 3.804 3.804 4.249 -0.445 RESID 121 (Y): C 179.190 179.190 178.258 0.932 RESID 121 (Y): CA 62.446 62.446 61.878 0.568 RESID 121 (Y): CB 41.175 41.175 38.231 2.944 RESID 121 (Y): H 7.814 7.814 7.653 0.161 RESID 122 (I): N 118.376 118.376 120.277 -1.901 RESID 122 (I): HA 3.221 3.221 3.752 -0.531 RESID 122 (I): C 179.567 179.567 177.924 1.643 RESID 122 (I): CA 65.709 65.709 64.761 0.948 RESID 122 (I): CB 39.364 39.364 37.837 1.527 RESID 122 (I): H 6.700 6.700 7.496 -0.796 RESID 123 (M): N 118.715 118.715 118.709 0.006 RESID 123 (M): HA 3.930 3.930 4.210 -0.280 RESID 123 (M): CA 60.578 60.578 59.359 1.218 RESID 123 (M): H 7.875 7.875 8.229 -0.354 RESID 124 (D): N 122.640 122.640 119.018 3.622 RESID 124 (D): HA 4.024 4.024 4.452 -0.428 RESID 124 (D): C 178.465 178.465 178.221 0.244 RESID 124 (D): CA 58.125 58.125 56.650 1.475 RESID 124 (D): CB 40.239 40.239 41.142 -0.903 RESID 124 (D): H 8.982 8.982 8.113 0.869 RESID 125 (N): N 114.175 114.175 117.411 -3.236 RESID 125 (N): HA 4.355 4.355 4.675 -0.320 RESID 125 (N): C 178.251 178.251 174.444 3.807 RESID 125 (N): CA 54.217 54.217 53.828 0.389 RESID 125 (N): CB 39.514 39.514 38.988 0.526 RESID 125 (N): H 6.852 6.852 7.939 -1.087 RESID 126 (K): N 117.400 117.400 115.034 2.366 RESID 126 (K): HA 3.637 3.637 4.101 -0.464 RESID 126 (K): C 173.105 173.105 176.658 -3.553 RESID 126 (K): CA 58.019 58.019 56.724 1.295 RESID 126 (K): CB 29.937 29.937 29.545 0.392 RESID 126 (K): H 7.470 7.470 7.982 -0.512 RESID 127 (L): N 116.607 116.607 117.636 -1.029 RESID 127 (L): HA 3.888 3.888 4.034 -0.146 RESID 127 (L): C 177.241 177.241 176.324 0.917 RESID 127 (L): CA 57.037 57.037 57.008 0.028 RESID 127 (L): CB 44.944 44.944 42.454 2.490 RESID 127 (L): H 8.129 8.129 8.069 0.060 RESID 128 (A): N 116.230 116.230 114.708 1.522 RESID 128 (A): HA 4.556 4.556 4.553 0.003 RESID 128 (A): C 177.739 177.739 175.625 2.114 RESID 128 (A): CA 51.924 51.924 51.214 0.710 RESID 128 (A): CB 23.349 23.349 21.611 1.738 RESID 128 (A): H 6.989 6.989 7.327 -0.338 RESID 129 (Q): N 122.261 122.261 118.908 3.353 RESID 129 (Q): HA 4.193 4.193 4.724 -0.531 RESID 129 (Q): C 176.405 176.405 174.945 1.460 RESID 129 (Q): CA 56.131 56.131 54.426 1.705 RESID 129 (Q): CB 31.112 31.112 30.268 0.844 RESID 129 (Q): H 9.297 9.297 8.894 0.403 RESID 130 (I): N 124.990 124.990 125.708 -0.718 RESID 130 (I): HA 4.389 4.389 4.487 -0.098 RESID 130 (I): C 175.622 175.622 174.951 0.671 RESID 130 (I): CA 61.128 61.128 60.289 0.839 RESID 130 (I): CB 40.502 40.502 39.317 1.185 RESID 130 (I): H 8.241 8.241 8.785 -0.544 RESID 131 (E): N 127.920 127.920 127.078 0.842 RESID 131 (E): HA 4.459 4.459 4.731 -0.272 RESID 131 (E): C 176.434 176.434 175.144 1.290 RESID 131 (E): CA 55.043 55.043 55.073 -0.030 RESID 131 (E): H 8.550 8.550 7.948 0.602 RESID 132 (G): N 110.782 110.782 111.771 -0.989 RESID 132 (G): C 176.678 176.678 172.897 3.781 RESID 132 (G): CA 45.486 45.486 43.377 2.109 RESID 132 (G): H 8.803 8.803 8.424 0.379 RESID 133 (V): N 122.743 122.743 119.497 3.246 RESID 133 (V): HA 4.458 4.458 4.665 -0.207 RESID 133 (V): C 171.962 171.962 173.885 -1.923 RESID 133 (V): CA 60.701 60.701 61.176 -0.475 RESID 133 (V): CB 37.576 37.576 34.941 2.635 RESID 133 (V): H 8.218 8.218 8.328 -0.110 RESID 134 (V): N 129.436 129.436 124.780 4.656 RESID 134 (V): HA 4.246 4.246 4.823 -0.577 RESID 134 (V): C 175.045 175.045 173.854 1.191 RESID 134 (V): CA 60.410 60.410 58.398 2.012 RESID 134 (V): H 7.724 7.724 8.757 -1.033 RESID 135 (P): HA 4.009 4.009 4.639 -0.630 RESID 135 (P): CA 64.896 64.896 64.303 0.593 RESID 135 (P): CB 32.700 32.700 32.023 0.677 RESID 136 (F): N 114.326 114.326 120.010 -5.684 RESID 136 (F): HA 4.151 4.151 4.346 -0.195 RESID 136 (F): C 176.141 176.141 176.536 -0.395 RESID 136 (F): CA 56.884 56.884 59.825 -2.941 RESID 136 (F): CB 39.774 39.774 39.511 0.262 RESID 136 (F): H 6.836 6.836 8.224 -1.388 RESID 137 (G): N 104.766 104.766 105.675 -0.909 RESID 137 (G): C 174.293 174.293 174.280 0.013 RESID 137 (G): CA 46.785 46.785 45.460 1.325 RESID 137 (G): H 8.246 8.246 8.434 -0.188 RESID 138 (A): N 121.881 121.881 118.517 3.364 RESID 138 (A): HA 3.781 3.781 4.028 -0.247 RESID 138 (A): C 176.160 176.160 177.015 -0.855 RESID 138 (A): CA 54.910 54.910 52.947 1.964 RESID 138 (A): CB 19.327 19.327 17.341 1.986 RESID 138 (A): H 8.006 8.006 7.921 0.085 RESID 139 (N): N 113.333 113.333 116.060 -2.727 RESID 139 (N): HA 4.453 4.453 4.626 -0.173 RESID 139 (N): C 178.321 178.321 175.291 3.030 RESID 139 (N): CA 53.258 53.258 54.724 -1.466 RESID 139 (N): CB 39.189 39.189 38.604 0.585 RESID 139 (N): H 7.816 7.816 8.273 -0.457 RESID 140 (N): N 122.304 122.304 116.469 5.835 RESID 140 (N): HA 4.091 4.091 5.040 -0.949 RESID 140 (N): C 176.004 176.004 174.636 1.368 RESID 140 (N): CA 54.250 54.250 52.056 2.194 RESID 140 (N): CB 40.114 40.114 41.097 -0.983 RESID 140 (N): H 7.583 7.583 7.714 -0.131 RESID 141 (A): N 121.529 121.529 124.510 -2.981 RESID 141 (A): HA 3.629 3.629 4.263 -0.634 RESID 141 (A): C 175.797 175.797 177.334 -1.537 RESID 141 (A): CA 54.391 54.391 52.621 1.770 RESID 141 (A): CB 20.390 20.390 19.201 1.190 RESID 141 (A): H 7.986 7.986 8.423 -0.437 RESID 142 (F): N 113.439 113.439 117.744 -4.305 RESID 142 (F): C 178.900 178.900 175.432 3.468 RESID 142 (F): CB 42.402 42.402 39.001 3.401 RESID 142 (F): H 8.092 8.092 7.748 0.344 RESID 143 (T): N 114.555 114.555 116.010 -1.455 RESID 143 (T): HA 5.039 5.039 4.678 0.361 RESID 143 (T): C 177.259 177.259 173.650 3.609 RESID 143 (T): CA 61.022 61.022 62.877 -1.855 RESID 143 (T): H 7.856 7.856 8.210 -0.354 RESID 144 (M): N 123.225 123.225 119.961 3.264 RESID 144 (M): HA 4.861 4.861 4.706 0.155 RESID 144 (M): C 173.150 173.150 173.124 0.026 RESID 144 (M): CA 53.809 53.809 52.238 1.571 RESID 144 (M): CB 37.419 37.419 34.110 3.309 RESID 144 (M): H 8.720 8.720 8.352 0.368 RESID 145 (P): HA 4.257 4.257 4.975 -0.718 RESID 145 (P): CA 63.520 63.520 62.506 1.014 RESID 145 (P): CB 33.585 33.585 32.161 1.424 RESID 146 (L): N 117.009 117.009 123.927 -6.918 RESID 146 (L): HA 4.333 4.333 4.532 -0.199 RESID 146 (L): C 174.470 174.470 174.546 -0.076 RESID 146 (L): CA 54.218 54.218 53.786 0.432 RESID 146 (L): CB 47.198 47.198 45.297 1.901 RESID 146 (L): H 7.300 7.300 8.251 -0.951 RESID 147 (H): N 128.727 128.727 126.537 2.190 RESID 147 (H): HA 4.703 4.703 4.701 0.002 RESID 147 (H): C 175.525 175.525 174.651 0.874 RESID 147 (H): CA 56.550 56.550 55.112 1.438 RESID 147 (H): CB 33.193 33.193 30.015 3.178 RESID 147 (H): H 9.005 9.005 8.297 0.708 RESID 148 (M): N 127.504 127.504 123.885 3.619 RESID 148 (M): HA 5.093 5.093 5.011 0.082 RESID 148 (M): C 176.063 176.063 176.225 -0.162 RESID 148 (M): CA 55.102 55.102 55.022 0.080 RESID 148 (M): CB 37.754 37.754 35.721 2.033 RESID 148 (M): H 8.577 8.577 8.725 -0.148 RESID 149 (T): N 117.214 117.214 116.510 0.704 RESID 149 (T): HA 4.442 4.442 4.582 -0.140 RESID 149 (T): C 175.611 175.611 172.718 2.893 RESID 149 (T): CA 62.210 62.210 61.702 0.508 RESID 149 (T): CB 71.462 71.462 70.376 1.085 RESID 149 (T): H 8.562 8.562 8.531 0.031 RESID 150 (F): N 123.446 123.446 126.532 -3.086 RESID 150 (F): HA 4.763 4.763 5.137 -0.374 RESID 150 (F): C 173.281 173.281 174.335 -1.054 RESID 150 (F): CA 57.166 57.166 55.960 1.206 RESID 150 (F): CB 43.215 43.215 41.144 2.071 RESID 150 (F): H 8.063 8.063 8.635 -0.572 RESID 151 (W): N 124.626 124.626 126.338 -1.712 RESID 151 (W): HA 4.737 4.737 5.599 -0.862 RESID 151 (W): C 174.581 174.581 175.236 -0.655 RESID 151 (W): CA 55.662 55.662 55.519 0.143 RESID 151 (W): CB 33.560 33.560 32.844 0.716 RESID 151 (W): H 8.705 8.705 8.887 -0.182 RESID 152 (G): N 107.917 107.917 109.605 -1.688 RESID 152 (G): C 176.205 176.205 172.695 3.510 RESID 152 (G): CA 47.404 47.404 44.905 2.499 RESID 152 (G): H 8.056 8.056 9.288 -1.232 RESID 153 (K): N 121.060 121.060 120.472 0.588 RESID 153 (K): HA 4.399 4.399 4.314 0.085 RESID 153 (K): C 172.347 172.347 177.252 -4.905 RESID 153 (K): CA 55.953 55.953 56.853 -0.900 RESID 153 (K): CB 34.447 34.447 32.878 1.569 RESID 153 (K): H 8.806 8.806 8.628 0.178 RESID 154 (E): N 126.172 126.172 123.116 3.056 RESID 154 (E): HA 3.722 3.722 4.000 -0.278 RESID 154 (E): C 179.543 179.543 178.476 1.067 RESID 154 (E): CA 61.053 61.053 59.677 1.376 RESID 154 (E): CB 30.568 30.568 29.788 0.780 RESID 154 (E): H 9.110 9.110 8.959 0.151 RESID 155 (E): N 116.044 116.044 116.724 -0.680 RESID 155 (E): HA 3.939 3.939 4.112 -0.173 RESID 155 (E): C 179.288 179.288 177.647 1.641 RESID 155 (E): CA 59.609 59.609 58.748 0.861 RESID 155 (E): CB 29.862 29.862 29.349 0.513 RESID 155 (E): H 9.054 9.054 8.262 0.792 RESID 156 (N): N 117.975 117.975 117.243 0.732 RESID 156 (N): HA 4.861 4.861 4.742 0.119 RESID 156 (N): C 177.764 177.764 176.502 1.262 RESID 156 (N): CA 53.787 53.787 54.269 -0.482 RESID 156 (N): CB 41.140 41.140 38.110 3.030 RESID 156 (N): H 8.049 8.049 8.086 -0.037 RESID 157 (R): N 123.887 123.887 121.129 2.758 RESID 157 (R): HA 1.923 1.923 3.693 -1.770 RESID 157 (R): C 175.069 175.069 177.915 -2.846 RESID 157 (R): CA 61.298 61.298 59.413 1.885 RESID 157 (R): CB 32.175 32.175 29.735 2.440 RESID 157 (R): H 7.438 7.438 8.300 -0.862 RESID 158 (K): N 120.763 120.763 120.336 0.427 RESID 158 (K): HA 3.557 3.557 4.122 -0.565 RESID 158 (K): C 179.222 179.222 178.329 0.893 RESID 158 (K): CA 60.250 60.250 59.211 1.039 RESID 158 (K): CB 32.547 32.547 32.160 0.387 RESID 158 (K): H 8.281 8.281 7.755 0.526 RESID 159 (A): N 122.126 122.126 121.846 0.280 RESID 159 (A): HA 3.815 3.815 4.138 -0.323 RESID 159 (A): C 178.401 178.401 179.895 -1.494 RESID 159 (A): CA 55.847 55.847 54.610 1.237 RESID 159 (A): CB 19.474 19.474 17.987 1.487 RESID 159 (A): H 7.869 7.869 7.520 0.349 RESID 160 (V): N 118.843 118.843 118.770 0.073 RESID 160 (V): HA 3.027 3.027 3.332 -0.305 RESID 160 (V): C 182.541 182.541 177.573 4.968 RESID 160 (V): CA 68.174 68.174 66.606 1.568 RESID 160 (V): CB 32.228 32.228 31.145 1.083 RESID 160 (V): H 7.400 7.400 8.109 -0.709 RESID 161 (S): N 115.825 115.825 114.854 0.971 RESID 161 (S): HA 3.494 3.494 4.072 -0.578 RESID 161 (S): C 177.700 177.700 176.399 1.301 RESID 161 (S): CA 63.517 63.517 61.825 1.692 RESID 161 (S): CB 63.530 63.530 63.024 0.506 RESID 161 (S): H 7.781 7.781 7.839 -0.058 RESID 162 (D): N 122.654 122.654 120.468 2.186 RESID 162 (D): HA 4.024 4.024 4.311 -0.286 RESID 162 (D): C 181.188 181.188 178.435 2.753 RESID 162 (D): CA 58.147 58.147 57.077 1.071 RESID 162 (D): CB 40.761 40.761 40.948 -0.187 RESID 162 (D): H 9.024 9.024 8.135 0.889 RESID 163 (Q): N 121.737 121.737 119.194 2.543 RESID 163 (Q): HA 3.917 3.917 4.101 -0.184 RESID 163 (Q): C 179.677 179.677 178.442 1.235 RESID 163 (Q): CA 58.897 58.897 58.293 0.604 RESID 163 (Q): CB 27.137 27.137 28.383 -1.246 RESID 163 (Q): H 7.306 7.306 7.527 -0.221 RESID 164 (L): N 118.164 118.164 120.468 -2.304 RESID 164 (L): HA 3.745 3.745 4.253 -0.508 RESID 164 (L): C 178.357 178.357 179.626 -1.269 RESID 164 (L): CA 59.308 59.308 57.734 1.574 RESID 164 (L): CB 41.517 41.517 41.899 -0.382 RESID 164 (L): H 7.537 7.537 7.863 -0.326 RESID 165 (K): N 122.529 122.529 116.639 5.890 RESID 165 (K): HA 3.908 3.908 4.087 -0.179 RESID 165 (K): C 180.698 180.698 178.180 2.518 RESID 165 (K): CA 60.571 60.571 58.186 2.385 RESID 165 (K): CB 33.353 33.353 31.933 1.419 RESID 165 (K): H 8.155 8.155 7.736 0.419 RESID 166 (K): N 121.075 121.075 119.012 2.063 RESID 166 (K): HA 3.667 3.667 3.951 -0.284 RESID 166 (K): C 181.334 181.334 178.331 3.003 RESID 166 (K): CA 59.706 59.706 58.846 0.861 RESID 166 (K): H 7.549 7.549 7.816 -0.267 RESID 167 (H): N 116.575 116.575 113.877 2.698 RESID 167 (H): HA 4.151 4.151 4.641 -0.490 RESID 167 (H): C 177.661 177.661 175.682 1.979 RESID 167 (H): CA 56.833 56.833 56.661 0.172 RESID 167 (H): CB 33.847 33.847 30.657 3.189 RESID 167 (H): H 7.033 7.033 7.696 -0.663 RESID 168 (G): N 107.239 107.239 106.915 0.324 RESID 168 (G): C 174.754 174.754 174.056 0.698 RESID 168 (G): CA 46.379 46.379 45.605 0.774 RESID 168 (G): H 7.472 7.472 7.855 -0.383 RESID 169 (F): N 120.389 120.389 122.110 -1.721 RESID 169 (F): C 174.695 174.695 173.679 1.016 RESID 169 (F): CB 42.999 42.999 41.603 1.396 RESID 169 (F): H 7.674 7.674 7.592 0.082 RESID 170 (K): N 121.445 121.445 121.486 -0.041 RESID 170 (K): HA 4.070 4.070 4.624 -0.554 RESID 170 (K): C 174.927 174.927 174.561 0.366 RESID 170 (K): CA 56.553 56.553 55.432 1.121 RESID 170 (K): CB 35.661 35.661 34.944 0.716 RESID 170 (K): H 8.062 8.062 8.349 -0.287 N HA C CA CB H RESID 52 (D): 1.452 -0.300 -1.106 -0.720 1.095 -0.131 RESID 53 (E): 2.414 -0.338 -0.521 0.118 1.212 0.111 RESID 54 (E): 3.522 -0.224 -0.139 0.586 1.664 0.389 RESID 55 (V): 8.685 -0.202 0.217 -0.211 2.097 0.416 RESID 56 (D): 2.222 -0.550 1.107 1.591 -0.499 0.452 RESID 57 (S): -1.843 -0.382 -0.274 1.050 1.845 -0.816 RESID 58 (V): 0.533 -0.299 0.126 0.627 2.487 0.526 RESID 59 (L): 1.768 -1.339 2.768 -0.066 1.680 -0.534 RESID 60 (F): 0.032 0.196 1.108 -3.639 -1.838 0.457 RESID 61 (G): -0.825 ----- -0.415 0.404 ----- -0.638 RESID 62 (S): 0.640 0.618 -0.653 0.350 1.938 0.344 RESID 63 (L): -3.614 -0.339 -0.780 1.168 5.765 0.095 RESID 64 (R): 1.105 -0.301 0.755 0.177 2.634 -0.346 RESID 65 (G): 2.439 ----- 0.439 2.293 ----- 0.375 RESID 66 (H): -0.951 -0.248 -0.153 3.168 3.393 -1.344 RESID 67 (V): 0.004 -0.088 0.372 0.830 0.765 0.657 RESID 68 (V): -3.114 0.403 -0.017 -1.943 4.475 0.691 RESID 69 (G): -1.870 ----- -0.098 0.684 ----- 0.941 RESID 70 (L): -4.051 -0.047 3.331 1.300 0.185 -1.120 RESID 71 (R): -0.590 -0.388 0.883 1.873 0.820 0.593 RESID 72 (Y): -2.035 -0.433 -1.190 -1.992 -0.918 -0.380 RESID 73 (Y): 0.176 -0.638 0.730 -1.365 ----- -1.547 RESID 74 (T): -0.473 0.188 1.668 0.381 0.641 0.434 RESID 75 (G): 0.648 ----- -1.122 1.324 ----- -0.717 RESID 76 (V): 4.566 0.140 1.271 -0.700 3.993 0.522 RESID 77 (V): 1.574 -0.323 -0.642 1.645 2.395 0.652 RESID 78 (N): 2.568 -0.151 -1.527 -1.210 1.843 -1.080 RESID 79 (N): -1.336 -0.671 2.360 -0.077 0.288 -0.623 RESID 80 (N): 1.000 -1.216 0.353 3.749 -0.243 1.066 RESID 81 (E): -1.156 -0.181 0.713 0.090 2.553 -0.428 RESID 82 (M): -4.304 -0.139 1.642 2.299 -0.227 -0.584 RESID 83 (V): -7.197 -0.438 0.892 0.714 0.001 -0.603 RESID 84 (A): 2.658 -0.371 1.203 0.505 0.300 0.028 RESID 85 (L): -0.432 0.281 1.413 -0.655 0.745 -0.642 RESID 86 (Q): 0.006 -0.209 1.664 1.024 1.853 0.330 RESID 87 (R): 4.855 ----- 1.491 ----- -1.326 0.528 RESID 88 (D): -2.966 0.380 ----- -2.211 2.169 -0.304 RESID 89 (P): ----- 0.146 1.384 0.417 0.535 ----- RESID 90 (N): -0.328 -0.284 1.486 -0.270 0.272 -0.692 RESID 91 (N): 4.627 -0.808 ----- 2.390 1.016 -1.029 RESID 92 (P): ----- -0.345 0.822 0.208 0.338 ----- RESID 93 (Y): 1.524 -0.752 0.944 0.874 0.517 -0.312 RESID 94 (D): -1.040 -0.733 -0.612 0.703 3.610 -1.290 RESID 95 (K): 4.959 -0.314 1.229 0.558 0.046 0.661 RESID 96 (N): 3.430 -0.362 -0.971 0.260 1.116 -0.366 RESID 97 (A): -5.623 -0.946 ----- 3.155 1.825 -0.336 RESID 98 (I): 0.480 -0.235 1.486 1.649 2.882 1.039 RESID 99 (K): -1.635 -0.938 1.049 3.192 1.095 0.289 RESID 100 (V): -7.174 -0.118 0.021 -0.392 ----- -1.147 RESID 101 (N): 2.759 -0.245 1.134 -0.067 1.045 0.154 RESID 102 (N): 0.545 -0.421 2.351 0.348 0.223 -0.401 RESID 103 (V): -0.588 -0.285 0.538 0.927 0.505 0.475 RESID 104 (N): 0.928 -0.227 0.256 0.745 0.787 -0.833 RESID 105 (G): 1.789 ----- 0.519 1.321 ----- -0.437 RESID 106 (N): -0.050 -0.261 0.809 0.503 0.966 -0.517 RESID 107 (Q): 4.672 0.026 1.135 2.035 ----- 0.100 RESID 108 (V): 4.406 -0.322 -0.312 -1.264 2.677 0.973 RESID 109 (G): -2.616 ----- 2.594 1.778 ----- -0.791 RESID 110 (H): 7.180 -0.002 1.687 2.505 1.573 0.762 RESID 111 (L): -0.433 -0.495 1.058 2.588 0.790 -0.338 RESID 112 (K): 1.184 -0.295 0.093 2.644 3.402 -1.040 RESID 113 (K): 1.044 -0.134 1.456 2.763 1.136 0.858 RESID 114 (E): 4.276 0.230 1.322 3.287 0.638 1.233 RESID 115 (L): 0.805 -0.400 0.932 1.198 2.219 -0.587 RESID 116 (A): 4.840 -0.416 0.618 2.516 0.006 -0.312 RESID 117 (G): -3.644 ----- 4.121 0.968 ----- 0.426 RESID 118 (A): -1.694 -1.095 -4.143 -0.320 2.175 -0.717 RESID 119 (L): -3.937 -0.477 0.438 1.227 3.126 0.091 RESID 120 (A): 3.997 -0.542 0.502 3.492 -0.546 0.505 RESID 121 (Y): -0.293 -0.445 0.932 0.568 2.944 0.161 RESID 122 (I): -1.901 -0.531 1.643 0.948 1.527 -0.796 RESID 123 (M): 0.006 -0.280 ----- 1.218 ----- -0.354 RESID 124 (D): 3.622 -0.428 0.244 1.475 -0.903 0.869 RESID 125 (N): -3.236 -0.320 3.807 0.389 0.526 -1.087 RESID 126 (K): 2.366 -0.464 -3.553 1.295 0.392 -0.512 RESID 127 (L): -1.029 -0.146 0.917 0.028 2.490 0.060 RESID 128 (A): 1.522 0.003 2.114 0.710 1.738 -0.338 RESID 129 (Q): 3.353 -0.531 1.460 1.705 0.844 0.403 RESID 130 (I): -0.718 -0.098 0.671 0.839 1.185 -0.544 RESID 131 (E): 0.842 -0.272 1.290 -0.030 ----- 0.602 RESID 132 (G): -0.989 ----- 3.781 2.109 ----- 0.379 RESID 133 (V): 3.246 -0.207 -1.923 -0.475 2.635 -0.110 RESID 134 (V): 4.656 -0.577 1.191 2.012 ----- -1.033 RESID 135 (P): ----- -0.630 ----- 0.593 0.677 ----- RESID 136 (F): -5.684 -0.195 -0.395 -2.941 0.262 -1.388 RESID 137 (G): -0.909 ----- 0.013 1.325 ----- -0.188 RESID 138 (A): 3.364 -0.247 -0.855 1.964 1.986 0.085 RESID 139 (N): -2.727 -0.173 3.030 -1.466 0.585 -0.457 RESID 140 (N): 5.835 -0.949 1.368 2.194 -0.983 -0.131 RESID 141 (A): -2.981 -0.634 -1.537 1.770 1.190 -0.437 RESID 142 (F): -4.305 ----- 3.468 ----- 3.401 0.344 RESID 143 (T): -1.455 0.361 3.609 -1.855 ----- -0.354 RESID 144 (M): 3.264 0.155 0.026 1.571 3.309 0.368 RESID 145 (P): ----- -0.718 ----- 1.014 1.424 ----- RESID 146 (L): -6.918 -0.199 -0.076 0.432 1.901 -0.951 RESID 147 (H): 2.190 0.002 0.874 1.438 3.178 0.708 RESID 148 (M): 3.619 0.082 -0.162 0.080 2.033 -0.148 RESID 149 (T): 0.704 -0.140 2.893 0.508 1.085 0.031 RESID 150 (F): -3.086 -0.374 -1.054 1.206 2.071 -0.572 RESID 151 (W): -1.712 -0.862 -0.655 0.143 0.716 -0.182 RESID 152 (G): -1.688 ----- 3.510 2.499 ----- -1.232 RESID 153 (K): 0.588 0.085 -4.905 -0.900 1.569 0.178 RESID 154 (E): 3.056 -0.278 1.067 1.376 0.780 0.151 RESID 155 (E): -0.680 -0.173 1.641 0.861 0.513 0.792 RESID 156 (N): 0.732 0.119 1.262 -0.482 3.030 -0.037 RESID 157 (R): 2.758 -1.770 -2.846 1.885 2.440 -0.862 RESID 158 (K): 0.427 -0.565 0.893 1.039 0.387 0.526 RESID 159 (A): 0.280 -0.323 -1.494 1.237 1.487 0.349 RESID 160 (V): 0.073 -0.305 4.968 1.568 1.083 -0.709 RESID 161 (S): 0.971 -0.578 1.301 1.692 0.506 -0.058 RESID 162 (D): 2.186 -0.286 2.753 1.071 -0.187 0.889 RESID 163 (Q): 2.543 -0.184 1.235 0.604 -1.246 -0.221 RESID 164 (L): -2.304 -0.508 -1.269 1.574 -0.382 -0.326 RESID 165 (K): 5.890 -0.179 2.518 2.385 1.419 0.419 RESID 166 (K): 2.063 -0.284 3.003 0.861 ----- -0.267 RESID 167 (H): 2.698 -0.490 1.979 0.172 3.189 -0.663 RESID 168 (G): 0.324 ----- 0.698 0.774 ----- -0.383 RESID 169 (F): -1.721 ----- 1.016 ----- 1.396 0.082 RESID 170 (K): -0.041 -0.554 0.366 1.121 0.716 -0.287 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 115 Average Difference: -0.431 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.516 ppm Count: 128 Average Difference: 0.315 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.745 ppm Count: 114 Average Difference: -0.731 +/- 1.592 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 117 Average Difference: -0.812 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.854 ppm Count: 101 Average Difference: -1.305 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 115 Average Difference: 0.113 +/- 0.631 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.203 -0.071 RESID 51 (S): C 175.388 175.388 174.672 0.716 RESID 51 (S): CA 59.546 59.546 61.182 -1.636 RESID 51 (S): CB 64.627 64.627 63.133 1.494 RESID 52 (D): N 122.751 122.751 120.138 2.613 RESID 52 (D): HA 4.228 4.228 4.546 -0.318 RESID 52 (D): C 177.122 177.122 177.989 -0.867 RESID 52 (D): CA 55.747 55.747 56.684 -0.937 RESID 52 (D): CB 41.668 41.668 40.534 1.134 RESID 52 (D): H 8.271 8.271 8.565 -0.294 RESID 53 (E): N 120.650 120.650 119.920 0.730 RESID 53 (E): HA 3.915 3.915 4.262 -0.347 RESID 53 (E): C 177.380 177.380 178.435 -1.055 RESID 53 (E): CA 57.670 57.670 58.438 -0.768 RESID 53 (E): CB 31.096 31.096 30.027 1.069 RESID 53 (E): H 7.911 7.911 7.751 0.160 RESID 54 (E): N 122.537 122.537 117.570 4.967 RESID 54 (E): HA 3.982 3.982 4.393 -0.411 RESID 54 (E): C 177.364 177.364 177.017 0.347 RESID 54 (E): CA 57.235 57.235 56.118 1.117 RESID 54 (E): CB 30.913 30.913 29.457 1.456 RESID 54 (E): H 7.938 7.938 7.668 0.270 RESID 55 (V): N 121.421 121.421 113.800 7.621 RESID 55 (V): HA 3.820 3.820 3.951 -0.131 RESID 55 (V): C 176.642 176.642 176.201 0.441 RESID 55 (V): CA 63.079 63.079 63.425 -0.346 RESID 55 (V): CB 33.839 33.839 31.853 1.986 RESID 55 (V): H 7.773 7.773 7.328 0.445 RESID 56 (D): N 124.256 124.256 122.533 1.723 RESID 56 (D): HA 4.321 4.321 4.565 -0.244 RESID 56 (D): C 176.628 176.628 175.628 1.000 RESID 56 (D): CA 55.306 55.306 54.616 0.690 RESID 56 (D): CB 41.796 41.796 40.760 1.036 RESID 56 (D): H 8.109 8.109 7.936 0.173 RESID 57 (S): N 116.602 116.602 121.549 -4.947 RESID 57 (S): HA 4.171 4.171 4.974 -0.803 RESID 57 (S): C 174.493 174.493 174.651 -0.158 RESID 57 (S): CA 59.127 59.127 58.110 1.017 RESID 57 (S): CB 65.240 65.240 64.085 1.155 RESID 57 (S): H 7.650 7.650 8.103 -0.453 RESID 58 (V): N 121.062 121.062 121.075 -0.013 RESID 58 (V): HA 4.343 4.343 4.632 -0.289 RESID 58 (V): C 175.102 175.102 175.313 -0.211 RESID 58 (V): CA 60.699 60.699 60.501 0.198 RESID 58 (V): CB 35.738 35.738 33.944 1.794 RESID 58 (V): H 9.140 9.140 8.941 0.199 RESID 59 (L): N 124.289 124.289 124.809 -0.520 RESID 59 (L): HA 3.208 3.208 4.327 -1.119 RESID 59 (L): C 178.716 178.716 176.712 2.004 RESID 59 (L): CA 55.431 55.431 54.500 0.931 RESID 59 (L): CB 42.527 42.527 42.572 -0.045 RESID 59 (L): H 7.899 7.899 8.223 -0.324 RESID 60 (F): N 127.867 127.867 124.982 2.885 RESID 60 (F): HA 4.621 4.621 4.828 -0.207 RESID 60 (F): C 177.138 177.138 176.522 0.616 RESID 60 (F): CA 55.668 55.668 56.809 -1.141 RESID 60 (F): CB 38.542 38.542 39.523 -0.981 RESID 60 (F): H 8.895 8.895 8.558 0.337 RESID 61 (G): N 104.204 104.204 104.958 -0.754 RESID 61 (G): C 171.354 171.354 171.777 -0.423 RESID 61 (G): CA 45.147 45.147 44.591 0.556 RESID 61 (G): H 6.803 6.803 7.370 -0.567 RESID 62 (S): N 115.283 115.283 115.184 0.099 RESID 62 (S): HA 5.415 5.415 5.103 0.312 RESID 62 (S): C 172.742 172.742 173.635 -0.893 RESID 62 (S): CA 57.782 57.782 57.035 0.747 RESID 62 (S): CB 68.090 68.090 66.307 1.783 RESID 62 (S): H 8.545 8.545 8.271 0.274 RESID 63 (L): N 120.955 120.955 120.538 0.417 RESID 63 (L): HA 4.320 4.320 4.589 -0.269 RESID 63 (L): C 175.455 175.455 176.040 -0.585 RESID 63 (L): CA 55.175 55.175 53.530 1.645 RESID 63 (L): CB 48.522 48.522 44.092 4.430 RESID 63 (L): H 8.641 8.641 8.135 0.506 RESID 64 (R): N 125.221 125.221 118.482 6.739 RESID 64 (R): HA 4.725 4.725 5.014 -0.289 RESID 64 (R): C 176.629 176.629 174.856 1.773 RESID 64 (R): CA 55.584 55.584 54.820 0.764 RESID 64 (R): CB 31.603 31.603 31.632 -0.029 RESID 64 (R): H 8.289 8.289 8.343 -0.054 RESID 65 (G): N 112.442 112.442 110.003 2.439 RESID 65 (G): C 172.784 172.784 172.543 0.241 RESID 65 (G): CA 45.566 45.566 43.471 2.095 RESID 65 (G): H 8.540 8.540 8.243 0.297 RESID 66 (H): N 117.440 117.440 117.795 -0.355 RESID 66 (H): HA 4.984 4.984 5.039 -0.055 RESID 66 (H): C 174.571 174.571 174.494 0.077 RESID 66 (H): CA 57.791 57.791 55.542 2.249 RESID 66 (H): CB 35.851 35.851 32.265 3.586 RESID 66 (H): H 6.699 6.699 8.534 -1.835 RESID 67 (V): N 124.082 124.082 124.725 -0.643 RESID 67 (V): HA 4.080 4.080 3.971 0.109 RESID 67 (V): C 175.991 175.991 175.818 0.173 RESID 67 (V): CA 62.350 62.350 62.953 -0.603 RESID 67 (V): CB 32.894 32.894 31.784 1.110 RESID 67 (V): H 9.347 9.347 8.528 0.819 RESID 68 (V): N 119.330 119.330 122.716 -3.386 RESID 68 (V): HA 4.983 4.983 4.538 0.445 RESID 68 (V): C 176.940 176.940 177.268 -0.328 RESID 68 (V): CA 60.095 60.095 63.223 -3.128 RESID 68 (V): CB 35.866 35.866 32.020 3.846 RESID 68 (V): H 9.187 9.187 8.338 0.849 RESID 69 (G): N 108.799 108.799 109.230 -0.431 RESID 69 (G): C 176.080 176.080 175.467 0.613 RESID 69 (G): CA 47.754 47.754 46.784 0.970 RESID 69 (G): H 9.160 9.160 7.843 1.317 RESID 70 (L): N 115.170 115.170 119.891 -4.721 RESID 70 (L): HA 4.096 4.096 3.983 0.113 RESID 70 (L): C 180.919 180.919 177.723 3.196 RESID 70 (L): CA 58.104 58.104 56.895 1.209 RESID 70 (L): CB 41.908 41.908 40.775 1.133 RESID 70 (L): H 6.761 6.761 7.476 -0.715 RESID 71 (R): N 114.239 114.239 115.784 -1.545 RESID 71 (R): HA 3.749 3.749 4.080 -0.331 RESID 71 (R): C 177.953 177.953 177.433 0.520 RESID 71 (R): CA 58.113 58.113 57.373 0.740 RESID 71 (R): CB 30.068 30.068 29.552 0.516 RESID 71 (R): H 8.167 8.167 7.547 0.620 RESID 72 (Y): N 119.348 119.348 119.336 0.012 RESID 72 (Y): HA 3.815 3.815 4.269 -0.454 RESID 72 (Y): C 174.749 174.749 176.729 -1.980 RESID 72 (Y): CA 58.814 58.814 59.894 -1.080 RESID 72 (Y): CB 37.817 37.817 37.966 -0.149 RESID 72 (Y): H 7.333 7.333 8.078 -0.745 RESID 73 (Y): N 117.827 117.827 117.492 0.335 RESID 73 (Y): HA 3.769 3.769 4.688 -0.919 RESID 73 (Y): C 176.716 176.716 176.509 0.207 RESID 73 (Y): CA 57.384 57.384 59.016 -1.632 RESID 73 (Y): H 6.986 6.986 8.305 -1.319 RESID 74 (T): N 108.253 108.253 109.632 -1.379 RESID 74 (T): HA 4.339 4.339 4.365 -0.026 RESID 74 (T): C 177.109 177.109 175.648 1.461 RESID 74 (T): CA 61.869 61.869 62.207 -0.338 RESID 74 (T): CB 70.817 70.817 71.374 -0.557 RESID 74 (T): H 8.350 8.350 8.056 0.294 RESID 75 (G): N 111.655 111.655 109.993 1.662 RESID 75 (G): C 173.903 173.903 174.200 -0.297 RESID 75 (G): CA 47.066 47.066 45.889 1.177 RESID 75 (G): H 7.589 7.589 7.985 -0.396 RESID 76 (V): N 122.677 122.677 117.600 5.077 RESID 76 (V): HA 4.159 4.159 4.469 -0.310 RESID 76 (V): C 176.771 176.771 175.270 1.501 RESID 76 (V): CA 61.795 61.795 61.454 0.341 RESID 76 (V): CB 35.413 35.413 31.977 3.436 RESID 76 (V): H 7.683 7.683 7.395 0.288 RESID 77 (V): N 123.680 123.680 119.621 4.059 RESID 77 (V): HA 4.057 4.057 4.498 -0.441 RESID 77 (V): C 173.920 173.920 174.275 -0.355 RESID 77 (V): CA 61.073 61.073 58.966 2.107 RESID 77 (V): CB 36.582 36.582 34.365 2.217 RESID 77 (V): H 8.470 8.470 7.859 0.611 RESID 78 (N): N 121.071 121.071 118.259 2.812 RESID 78 (N): HA 4.510 4.510 4.664 -0.154 RESID 78 (N): C 174.637 174.637 177.225 -2.588 RESID 78 (N): CA 52.136 52.136 52.992 -0.856 RESID 78 (N): CB 42.117 42.117 39.802 2.315 RESID 78 (N): H 7.519 7.519 8.376 -0.857 RESID 79 (N): N 117.674 117.674 119.584 -1.910 RESID 79 (N): HA 3.785 3.785 4.382 -0.597 RESID 79 (N): C 177.430 177.430 174.981 2.449 RESID 79 (N): CA 55.865 55.865 56.484 -0.619 RESID 79 (N): CB 39.073 39.073 38.480 0.593 RESID 79 (N): H 8.069 8.069 8.833 -0.764 RESID 80 (N): N 117.097 117.097 115.842 1.255 RESID 80 (N): HA 3.835 3.835 4.959 -1.124 RESID 80 (N): C 174.497 174.497 174.044 0.453 RESID 80 (N): CA 55.890 55.890 52.548 3.342 RESID 80 (N): CB 38.364 38.364 38.733 -0.369 RESID 80 (N): H 8.810 8.810 8.004 0.806 RESID 81 (E): N 120.093 120.093 121.416 -1.323 RESID 81 (E): HA 4.056 4.056 4.408 -0.352 RESID 81 (E): C 176.013 176.013 175.267 0.746 RESID 81 (E): CA 56.903 56.903 55.733 1.170 RESID 81 (E): CB 33.459 33.459 31.458 2.001 RESID 81 (E): H 7.224 7.224 7.749 -0.525 RESID 82 (M): N 121.855 121.855 122.753 -0.898 RESID 82 (M): HA 4.633 4.633 4.880 -0.247 RESID 82 (M): C 176.181 176.181 175.407 0.774 RESID 82 (M): CA 56.515 56.515 54.783 1.732 RESID 82 (M): CB 34.397 34.397 34.714 -0.317 RESID 82 (M): H 7.834 7.834 8.707 -0.873 RESID 83 (V): N 112.666 112.666 116.773 -4.107 RESID 83 (V): HA 4.241 4.241 4.933 -0.692 RESID 83 (V): C 174.847 174.847 173.882 0.965 RESID 83 (V): CA 59.792 59.792 58.717 1.075 RESID 83 (V): CB 34.747 34.747 35.721 -0.973 RESID 83 (V): H 7.395 7.395 8.459 -1.064 RESID 84 (A): N 124.024 124.024 120.195 3.829 RESID 84 (A): HA 4.393 4.393 4.835 -0.442 RESID 84 (A): C 176.681 176.681 175.316 1.365 RESID 84 (A): CA 51.363 51.363 51.162 0.201 RESID 84 (A): CB 22.694 22.694 22.560 0.134 RESID 84 (A): H 8.571 8.571 8.475 0.096 RESID 85 (L): N 122.948 122.948 123.708 -0.760 RESID 85 (L): HA 4.695 4.695 5.100 -0.405 RESID 85 (L): C 177.702 177.702 176.615 1.087 RESID 85 (L): CA 54.511 54.511 54.648 -0.137 RESID 85 (L): CB 43.062 43.062 43.217 -0.155 RESID 85 (L): H 8.109 8.109 8.002 0.107 RESID 86 (Q): N 124.316 124.316 121.618 2.698 RESID 86 (Q): HA 4.345 4.345 4.775 -0.430 RESID 86 (Q): C 176.050 176.050 174.190 1.860 RESID 86 (Q): CA 55.028 55.028 53.722 1.306 RESID 86 (Q): CB 33.859 33.859 33.505 0.353 RESID 86 (Q): H 8.483 8.483 8.603 -0.120 RESID 87 (R): N 130.047 130.047 123.479 6.568 RESID 87 (R): C 177.068 177.068 176.189 0.879 RESID 87 (R): CB 30.030 30.030 30.195 -0.165 RESID 87 (R): H 9.130 9.130 8.507 0.623 RESID 88 (D): N 119.223 119.223 123.746 -4.523 RESID 88 (D): HA 4.908 4.908 4.754 0.154 RESID 88 (D): CA 51.677 51.677 52.784 -1.107 RESID 88 (D): CB 43.123 43.123 42.145 0.979 RESID 88 (D): H 7.849 7.849 8.255 -0.406 RESID 89 (P): HA 4.579 4.579 4.425 0.154 RESID 89 (P): C 177.589 177.589 177.422 0.167 RESID 89 (P): CA 64.305 64.305 64.095 0.210 RESID 89 (P): CB 33.195 33.195 32.186 1.009 RESID 90 (N): N 116.029 116.029 119.210 -3.181 RESID 90 (N): HA 4.446 4.446 4.574 -0.128 RESID 90 (N): C 175.263 175.263 175.029 0.234 RESID 90 (N): CA 53.252 53.252 54.631 -1.379 RESID 90 (N): CB 39.789 39.789 38.716 1.073 RESID 90 (N): H 7.583 7.583 8.106 -0.523 RESID 91 (N): N 125.053 125.053 117.939 7.114 RESID 91 (N): HA 4.296 4.296 4.874 -0.578 RESID 91 (N): CA 53.608 53.608 49.955 3.654 RESID 91 (N): CB 40.183 40.183 38.925 1.258 RESID 91 (N): H 7.068 7.068 7.505 -0.437 RESID 92 (P): HA 3.773 3.773 4.332 -0.559 RESID 92 (P): C 177.564 177.564 177.293 0.271 RESID 92 (P): CA 64.860 64.860 64.880 -0.020 RESID 92 (P): CB 32.377 32.377 31.975 0.402 RESID 93 (Y): N 117.807 117.807 117.662 0.145 RESID 93 (Y): HA 3.776 3.776 4.422 -0.646 RESID 93 (Y): C 176.938 176.938 175.649 1.289 RESID 93 (Y): CA 59.903 59.903 57.664 2.239 RESID 93 (Y): CB 39.108 39.108 37.969 1.139 RESID 93 (Y): H 7.920 7.920 7.788 0.132 RESID 94 (D): N 118.032 118.032 120.122 -2.090 RESID 94 (D): HA 4.189 4.189 4.685 -0.496 RESID 94 (D): C 176.160 176.160 176.613 -0.453 RESID 94 (D): CA 54.581 54.581 52.567 2.014 RESID 94 (D): CB 43.096 43.096 40.398 2.698 RESID 94 (D): H 6.995 6.995 7.264 -0.269 RESID 95 (K): N 127.518 127.518 125.004 2.514 RESID 95 (K): HA 3.945 3.945 4.085 -0.140 RESID 95 (K): C 178.263 178.263 176.772 1.491 RESID 95 (K): CA 59.082 59.082 58.024 1.058 RESID 95 (K): CB 32.387 32.387 32.112 0.275 RESID 95 (K): H 8.470 8.470 8.153 0.317 RESID 96 (N): N 119.054 119.054 117.162 1.892 RESID 96 (N): HA 4.052 4.052 4.480 -0.428 RESID 96 (N): C 173.562 173.562 174.374 -0.812 RESID 96 (N): CA 54.105 54.105 53.674 0.431 RESID 96 (N): CB 39.195 39.195 38.937 0.258 RESID 96 (N): H 7.986 7.986 7.854 0.132 RESID 97 (A): N 117.654 117.654 122.580 -4.926 RESID 97 (A): HA 3.356 3.356 4.413 -1.057 RESID 97 (A): CA 54.662 54.662 51.847 2.815 RESID 97 (A): CB 20.741 20.741 20.055 0.686 RESID 97 (A): H 6.777 6.777 7.137 -0.360 RESID 98 (I): N 125.202 125.202 125.150 0.052 RESID 98 (I): HA 3.990 3.990 4.450 -0.460 RESID 98 (I): C 176.276 176.276 174.193 2.083 RESID 98 (I): CA 62.549 62.549 60.550 1.999 RESID 98 (I): CB 42.934 42.934 41.541 1.393 RESID 98 (I): H 8.960 8.960 8.508 0.452 RESID 99 (K): N 127.266 127.266 127.041 0.225 RESID 99 (K): HA 3.841 3.841 4.832 -0.991 RESID 99 (K): C 175.982 175.982 174.712 1.270 RESID 99 (K): CA 57.388 57.388 54.553 2.835 RESID 99 (K): CB 35.213 35.213 36.036 -0.823 RESID 99 (K): H 8.929 8.929 8.782 0.147 RESID 100 (V): N 120.680 120.680 124.262 -3.582 RESID 100 (V): HA 4.158 4.158 4.634 -0.476 RESID 100 (V): C 174.786 174.786 174.933 -0.147 RESID 100 (V): CA 61.814 61.814 61.685 0.129 RESID 100 (V): H 7.363 7.363 8.093 -0.730 RESID 101 (N): N 127.192 127.192 125.516 1.676 RESID 101 (N): HA 5.074 5.074 5.375 -0.301 RESID 101 (N): C 175.753 175.753 173.871 1.882 RESID 101 (N): CA 51.448 51.448 51.461 -0.013 RESID 101 (N): CB 42.130 42.130 42.672 -0.542 RESID 101 (N): H 8.997 8.997 8.764 0.233 RESID 102 (N): N 118.027 118.027 119.628 -1.601 RESID 102 (N): HA 4.561 4.561 4.688 -0.127 RESID 102 (N): C 178.869 178.869 176.929 1.940 RESID 102 (N): CA 51.909 51.909 53.269 -1.360 RESID 102 (N): CB 40.117 40.117 40.042 0.075 RESID 102 (N): H 8.255 8.255 8.675 -0.420 RESID 103 (V): N 118.129 118.129 118.906 -0.777 RESID 103 (V): HA 3.511 3.511 3.892 -0.381 RESID 103 (V): C 176.966 176.966 177.206 -0.240 RESID 103 (V): CA 65.684 65.684 64.854 0.830 RESID 103 (V): CB 32.615 32.615 31.686 0.930 RESID 103 (V): H 8.851 8.851 8.057 0.794 RESID 104 (N): N 117.864 117.864 119.864 -2.000 RESID 104 (N): HA 4.495 4.495 4.627 -0.132 RESID 104 (N): C 176.162 176.162 176.281 -0.119 RESID 104 (N): CA 54.139 54.139 54.308 -0.169 RESID 104 (N): CB 40.167 40.167 39.495 0.672 RESID 104 (N): H 7.146 7.146 8.504 -1.358 RESID 105 (G): N 108.029 108.029 106.030 1.999 RESID 105 (G): C 174.349 174.349 173.565 0.784 RESID 105 (G): CA 46.019 46.019 44.799 1.220 RESID 105 (G): H 7.867 7.867 7.628 0.239 RESID 106 (N): N 119.971 119.971 118.403 1.568 RESID 106 (N): HA 4.462 4.462 4.727 -0.265 RESID 106 (N): C 175.720 175.720 174.831 0.889 RESID 106 (N): CA 53.233 53.233 52.773 0.460 RESID 106 (N): CB 40.755 40.755 39.742 1.013 RESID 106 (N): H 7.658 7.658 7.981 -0.323 RESID 107 (Q): N 127.295 127.295 122.795 4.500 RESID 107 (Q): HA 4.348 4.348 4.635 -0.287 RESID 107 (Q): C 176.582 176.582 176.466 0.116 RESID 107 (Q): CA 59.013 59.013 57.121 1.892 RESID 107 (Q): H 8.649 8.649 8.842 -0.193 RESID 108 (V): N 126.515 126.515 121.310 5.205 RESID 108 (V): HA 3.583 3.583 4.046 -0.463 RESID 108 (V): C 175.869 175.869 176.390 -0.521 RESID 108 (V): CA 63.154 63.154 62.130 1.024 RESID 108 (V): CB 35.043 35.043 32.361 2.683 RESID 108 (V): H 9.197 9.197 8.139 1.058 RESID 109 (G): N 101.297 101.297 106.391 -5.094 RESID 109 (G): C 173.935 173.935 171.854 2.081 RESID 109 (G): CA 46.807 46.807 45.113 1.694 RESID 109 (G): H 6.612 6.612 7.775 -1.163 RESID 110 (H): N 124.572 124.572 118.022 6.550 RESID 110 (H): HA 5.064 5.064 4.805 0.259 RESID 110 (H): C 175.634 175.634 173.418 2.216 RESID 110 (H): CA 58.135 58.135 55.928 2.207 RESID 110 (H): CB 34.416 34.416 32.181 2.235 RESID 110 (H): H 8.994 8.994 8.157 0.837 RESID 111 (L): N 120.339 120.339 126.113 -5.774 RESID 111 (L): HA 3.913 3.913 4.371 -0.458 RESID 111 (L): C 177.827 177.827 176.901 0.926 RESID 111 (L): CA 56.961 56.961 54.141 2.820 RESID 111 (L): CB 44.168 44.168 42.471 1.697 RESID 111 (L): H 8.254 8.254 8.057 0.197 RESID 112 (K): N 123.707 123.707 122.652 1.055 RESID 112 (K): HA 3.965 3.965 4.289 -0.324 RESID 112 (K): C 177.859 177.859 177.999 -0.140 RESID 112 (K): CA 58.483 58.483 55.589 2.894 RESID 112 (K): CB 35.050 35.050 32.910 2.140 RESID 112 (K): H 7.769 7.769 8.524 -0.755 RESID 113 (K): N 128.398 128.398 122.694 5.704 RESID 113 (K): HA 3.652 3.652 3.828 -0.176 RESID 113 (K): C 179.448 179.448 178.029 1.419 RESID 113 (K): CA 62.054 62.054 59.385 2.669 RESID 113 (K): CB 32.900 32.900 31.799 1.101 RESID 113 (K): H 9.618 9.618 8.786 0.832 RESID 114 (E): N 122.800 122.800 118.921 3.879 RESID 114 (E): HA 3.895 3.895 3.679 0.216 RESID 114 (E): C 179.646 179.646 177.927 1.719 RESID 114 (E): CA 61.868 61.868 58.429 3.439 RESID 114 (E): CB 29.505 29.505 28.714 0.791 RESID 114 (E): H 9.504 9.504 8.372 1.132 RESID 115 (L): N 120.459 120.459 119.566 0.893 RESID 115 (L): HA 3.840 3.840 4.129 -0.289 RESID 115 (L): C 180.220 180.220 179.120 1.100 RESID 115 (L): CA 57.391 57.391 56.538 0.853 RESID 115 (L): CB 42.800 42.800 40.876 1.924 RESID 115 (L): H 6.999 6.999 7.352 -0.353 RESID 116 (A): N 124.933 124.933 120.328 4.605 RESID 116 (A): HA 3.564 3.564 4.019 -0.455 RESID 116 (A): C 179.793 179.793 179.450 0.343 RESID 116 (A): CA 56.887 56.887 54.302 2.585 RESID 116 (A): CB 18.256 18.256 18.183 0.073 RESID 116 (A): H 8.268 8.268 8.515 -0.247 RESID 117 (G): N 102.618 102.618 106.554 -3.936 RESID 117 (G): C 179.378 179.378 174.638 4.740 RESID 117 (G): CA 47.648 47.648 46.103 1.544 RESID 117 (G): H 7.850 7.850 7.665 0.185 RESID 118 (A): N 121.834 121.834 123.864 -2.030 RESID 118 (A): HA 3.347 3.347 4.609 -1.262 RESID 118 (A): C 175.710 175.710 179.654 -3.944 RESID 118 (A): CA 53.830 53.830 53.340 0.490 RESID 118 (A): CB 21.351 21.351 19.886 1.465 RESID 118 (A): H 6.711 6.711 7.414 -0.703 RESID 119 (L): N 115.513 115.513 119.113 -3.600 RESID 119 (L): HA 3.689 3.689 4.208 -0.519 RESID 119 (L): C 179.403 179.403 179.053 0.350 RESID 119 (L): CA 57.867 57.867 56.183 1.684 RESID 119 (L): CB 43.403 43.403 40.137 3.266 RESID 119 (L): H 7.751 7.751 7.751 0.000 RESID 120 (A): N 126.169 126.169 123.087 3.082 RESID 120 (A): HA 3.396 3.396 3.958 -0.562 RESID 120 (A): C 180.028 180.028 179.770 0.258 RESID 120 (A): CA 58.470 58.470 54.951 3.519 RESID 120 (A): CB 17.311 17.311 18.201 -0.890 RESID 120 (A): H 8.677 8.677 8.172 0.505 RESID 121 (Y): N 117.202 117.202 116.297 0.905 RESID 121 (Y): HA 3.804 3.804 4.372 -0.568 RESID 121 (Y): C 179.190 179.190 178.505 0.685 RESID 121 (Y): CA 62.446 62.446 61.390 1.056 RESID 121 (Y): CB 41.175 41.175 38.379 2.796 RESID 121 (Y): H 7.814 7.814 7.779 0.035 RESID 122 (I): N 118.376 118.376 120.434 -2.058 RESID 122 (I): HA 3.221 3.221 3.770 -0.549 RESID 122 (I): C 179.567 179.567 177.697 1.870 RESID 122 (I): CA 65.709 65.709 64.232 1.477 RESID 122 (I): CB 39.364 39.364 37.727 1.637 RESID 122 (I): H 6.700 6.700 7.582 -0.882 RESID 123 (M): N 118.715 118.715 118.539 0.176 RESID 123 (M): HA 3.930 3.930 4.249 -0.319 RESID 123 (M): CA 60.578 60.578 57.514 3.064 RESID 123 (M): H 7.875 7.875 8.142 -0.267 RESID 124 (D): N 122.640 122.640 118.898 3.742 RESID 124 (D): HA 4.024 4.024 4.514 -0.490 RESID 124 (D): C 178.465 178.465 177.846 0.619 RESID 124 (D): CA 58.125 58.125 56.376 1.750 RESID 124 (D): CB 40.239 40.239 41.399 -1.160 RESID 124 (D): H 8.982 8.982 8.002 0.980 RESID 125 (N): N 114.175 114.175 116.030 -1.855 RESID 125 (N): HA 4.355 4.355 4.686 -0.331 RESID 125 (N): C 178.251 178.251 174.435 3.816 RESID 125 (N): CA 54.217 54.217 53.920 0.297 RESID 125 (N): CB 39.514 39.514 38.895 0.619 RESID 125 (N): H 6.852 6.852 7.968 -1.116 RESID 126 (K): N 117.400 117.400 114.529 2.871 RESID 126 (K): HA 3.637 3.637 4.016 -0.379 RESID 126 (K): C 173.105 173.105 176.131 -3.026 RESID 126 (K): CA 58.019 58.019 56.988 1.031 RESID 126 (K): CB 29.937 29.937 29.295 0.642 RESID 126 (K): H 7.470 7.470 7.625 -0.155 RESID 127 (L): N 116.607 116.607 117.267 -0.660 RESID 127 (L): HA 3.888 3.888 4.186 -0.298 RESID 127 (L): C 177.241 177.241 176.680 0.561 RESID 127 (L): CA 57.037 57.037 57.339 -0.302 RESID 127 (L): CB 44.944 44.944 42.537 2.407 RESID 127 (L): H 8.129 8.129 7.663 0.466 RESID 128 (A): N 116.230 116.230 115.328 0.902 RESID 128 (A): HA 4.556 4.556 4.783 -0.227 RESID 128 (A): C 177.739 177.739 175.631 2.108 RESID 128 (A): CA 51.924 51.924 50.149 1.775 RESID 128 (A): CB 23.349 23.349 21.016 2.333 RESID 128 (A): H 6.989 6.989 7.144 -0.155 RESID 129 (Q): N 122.261 122.261 122.924 -0.663 RESID 129 (Q): HA 4.193 4.193 4.360 -0.167 RESID 129 (Q): C 176.405 176.405 175.379 1.026 RESID 129 (Q): CA 56.131 56.131 54.858 1.272 RESID 129 (Q): CB 31.112 31.112 28.876 2.236 RESID 129 (Q): H 9.297 9.297 8.361 0.936 RESID 130 (I): N 124.990 124.990 127.402 -2.412 RESID 130 (I): HA 4.389 4.389 4.569 -0.180 RESID 130 (I): C 175.622 175.622 174.986 0.636 RESID 130 (I): CA 61.128 61.128 60.930 0.198 RESID 130 (I): CB 40.502 40.502 37.080 3.422 RESID 130 (I): H 8.241 8.241 8.788 -0.547 RESID 131 (E): N 127.920 127.920 128.561 -0.641 RESID 131 (E): HA 4.459 4.459 4.767 -0.308 RESID 131 (E): C 176.434 176.434 175.824 0.610 RESID 131 (E): CA 55.043 55.043 54.928 0.115 RESID 131 (E): H 8.550 8.550 8.551 -0.001 RESID 132 (G): N 110.782 110.782 113.021 -2.239 RESID 132 (G): C 176.678 176.678 173.246 3.432 RESID 132 (G): CA 45.486 45.486 44.238 1.248 RESID 132 (G): H 8.803 8.803 8.256 0.547 RESID 133 (V): N 122.743 122.743 123.109 -0.366 RESID 133 (V): HA 4.458 4.458 4.550 -0.092 RESID 133 (V): C 171.962 171.962 174.376 -2.414 RESID 133 (V): CA 60.701 60.701 62.128 -1.427 RESID 133 (V): CB 37.576 37.576 35.853 1.723 RESID 133 (V): H 8.218 8.218 8.814 -0.596 RESID 134 (V): N 129.436 129.436 126.871 2.565 RESID 134 (V): HA 4.246 4.246 4.746 -0.500 RESID 134 (V): C 175.045 175.045 173.759 1.286 RESID 134 (V): CA 60.410 60.410 57.691 2.719 RESID 134 (V): H 7.724 7.724 8.604 -0.880 RESID 135 (P): HA 4.009 4.009 4.533 -0.524 RESID 135 (P): CA 64.896 64.896 64.404 0.492 RESID 135 (P): CB 32.700 32.700 31.795 0.905 RESID 136 (F): N 114.326 114.326 119.026 -4.700 RESID 136 (F): HA 4.151 4.151 4.288 -0.137 RESID 136 (F): C 176.141 176.141 176.720 -0.579 RESID 136 (F): CA 56.884 56.884 59.511 -2.627 RESID 136 (F): CB 39.774 39.774 39.627 0.146 RESID 136 (F): H 6.836 6.836 8.208 -1.372 RESID 137 (G): N 104.766 104.766 105.889 -1.123 RESID 137 (G): C 174.293 174.293 173.844 0.449 RESID 137 (G): CA 46.785 46.785 45.642 1.143 RESID 137 (G): H 8.246 8.246 7.658 0.588 RESID 138 (A): N 121.881 121.881 121.317 0.564 RESID 138 (A): HA 3.781 3.781 4.059 -0.278 RESID 138 (A): C 176.160 176.160 178.080 -1.920 RESID 138 (A): CA 54.910 54.910 53.416 1.494 RESID 138 (A): CB 19.327 19.327 17.758 1.569 RESID 138 (A): H 8.006 8.006 8.857 -0.851 RESID 139 (N): N 113.333 113.333 117.036 -3.703 RESID 139 (N): HA 4.453 4.453 4.548 -0.095 RESID 139 (N): C 178.321 178.321 175.176 3.145 RESID 139 (N): CA 53.258 53.258 54.665 -1.407 RESID 139 (N): CB 39.189 39.189 37.971 1.218 RESID 139 (N): H 7.816 7.816 8.672 -0.856 RESID 140 (N): N 122.304 122.304 119.210 3.094 RESID 140 (N): HA 4.091 4.091 4.801 -0.710 RESID 140 (N): C 176.004 176.004 175.748 0.256 RESID 140 (N): CA 54.250 54.250 53.243 1.007 RESID 140 (N): CB 40.114 40.114 39.253 0.861 RESID 140 (N): H 7.583 7.583 8.100 -0.517 RESID 141 (A): N 121.529 121.529 126.552 -5.023 RESID 141 (A): HA 3.629 3.629 4.172 -0.543 RESID 141 (A): C 175.797 175.797 177.233 -1.436 RESID 141 (A): CA 54.391 54.391 52.848 1.543 RESID 141 (A): CB 20.390 20.390 19.122 1.268 RESID 141 (A): H 7.986 7.986 8.447 -0.461 RESID 142 (F): N 113.439 113.439 117.289 -3.850 RESID 142 (F): C 178.900 178.900 175.038 3.862 RESID 142 (F): CB 42.402 42.402 39.304 3.098 RESID 142 (F): H 8.092 8.092 7.811 0.281 RESID 143 (T): N 114.555 114.555 117.119 -2.564 RESID 143 (T): HA 5.039 5.039 4.427 0.612 RESID 143 (T): C 177.259 177.259 174.666 2.593 RESID 143 (T): CA 61.022 61.022 63.368 -2.346 RESID 143 (T): H 7.856 7.856 8.429 -0.573 RESID 144 (M): N 123.225 123.225 125.794 -2.569 RESID 144 (M): HA 4.861 4.861 4.765 0.096 RESID 144 (M): C 173.150 173.150 173.215 -0.065 RESID 144 (M): CA 53.809 53.809 51.066 2.743 RESID 144 (M): CB 37.419 37.419 32.008 5.411 RESID 144 (M): H 8.720 8.720 8.201 0.519 RESID 145 (P): HA 4.257 4.257 4.634 -0.377 RESID 145 (P): CA 63.520 63.520 62.415 1.105 RESID 145 (P): CB 33.585 33.585 32.358 1.227 RESID 146 (L): N 117.009 117.009 121.719 -4.710 RESID 146 (L): HA 4.333 4.333 4.693 -0.360 RESID 146 (L): C 174.470 174.470 174.787 -0.317 RESID 146 (L): CA 54.218 54.218 53.628 0.590 RESID 146 (L): CB 47.198 47.198 46.263 0.935 RESID 146 (L): H 7.300 7.300 8.243 -0.943 RESID 147 (H): N 128.727 128.727 124.971 3.756 RESID 147 (H): HA 4.703 4.703 5.120 -0.417 RESID 147 (H): C 175.525 175.525 174.584 0.941 RESID 147 (H): CA 56.550 56.550 54.112 2.438 RESID 147 (H): CB 33.193 33.193 30.972 2.221 RESID 147 (H): H 9.005 9.005 8.633 0.372 RESID 148 (M): N 127.504 127.504 123.514 3.990 RESID 148 (M): HA 5.093 5.093 5.157 -0.064 RESID 148 (M): C 176.063 176.063 176.454 -0.391 RESID 148 (M): CA 55.102 55.102 53.925 1.177 RESID 148 (M): CB 37.754 37.754 34.518 3.236 RESID 148 (M): H 8.577 8.577 8.231 0.346 RESID 149 (T): N 117.214 117.214 116.788 0.426 RESID 149 (T): HA 4.442 4.442 4.742 -0.300 RESID 149 (T): C 175.611 175.611 173.322 2.289 RESID 149 (T): CA 62.210 62.210 62.290 -0.080 RESID 149 (T): CB 71.462 71.462 71.126 0.336 RESID 149 (T): H 8.562 8.562 8.532 0.030 RESID 150 (F): N 123.446 123.446 125.658 -2.212 RESID 150 (F): HA 4.763 4.763 5.126 -0.363 RESID 150 (F): C 173.281 173.281 174.349 -1.068 RESID 150 (F): CA 57.166 57.166 54.860 2.306 RESID 150 (F): CB 43.215 43.215 40.480 2.735 RESID 150 (F): H 8.063 8.063 8.653 -0.590 RESID 151 (W): N 124.626 124.626 122.056 2.570 RESID 151 (W): HA 4.737 4.737 5.142 -0.405 RESID 151 (W): C 174.581 174.581 175.275 -0.694 RESID 151 (W): CA 55.662 55.662 55.524 0.138 RESID 151 (W): CB 33.560 33.560 33.559 0.001 RESID 151 (W): H 8.705 8.705 7.949 0.756 RESID 152 (G): N 107.917 107.917 108.048 -0.131 RESID 152 (G): C 176.205 176.205 172.284 3.921 RESID 152 (G): CA 47.404 47.404 45.839 1.565 RESID 152 (G): H 8.056 8.056 8.351 -0.295 RESID 153 (K): N 121.060 121.060 120.751 0.309 RESID 153 (K): HA 4.399 4.399 4.987 -0.588 RESID 153 (K): C 172.347 172.347 177.131 -4.784 RESID 153 (K): CA 55.953 55.953 54.795 1.158 RESID 153 (K): CB 34.447 34.447 35.860 -1.413 RESID 153 (K): H 8.806 8.806 8.674 0.132 RESID 154 (E): N 126.172 126.172 120.924 5.248 RESID 154 (E): HA 3.722 3.722 3.920 -0.198 RESID 154 (E): C 179.543 179.543 178.200 1.343 RESID 154 (E): CA 61.053 61.053 60.553 0.500 RESID 154 (E): CB 30.568 30.568 29.549 1.019 RESID 154 (E): H 9.110 9.110 9.050 0.060 RESID 155 (E): N 116.044 116.044 119.057 -3.013 RESID 155 (E): HA 3.939 3.939 4.056 -0.117 RESID 155 (E): C 179.288 179.288 178.114 1.174 RESID 155 (E): CA 59.609 59.609 59.063 0.546 RESID 155 (E): CB 29.862 29.862 28.634 1.228 RESID 155 (E): H 9.054 9.054 8.776 0.278 RESID 156 (N): N 117.975 117.975 118.448 -0.473 RESID 156 (N): HA 4.861 4.861 4.602 0.259 RESID 156 (N): C 177.764 177.764 177.232 0.532 RESID 156 (N): CA 53.787 53.787 55.443 -1.656 RESID 156 (N): CB 41.140 41.140 38.411 2.729 RESID 156 (N): H 8.049 8.049 8.250 -0.201 RESID 157 (R): N 123.887 123.887 120.230 3.657 RESID 157 (R): HA 1.923 1.923 3.362 -1.439 RESID 157 (R): C 175.069 175.069 177.942 -2.873 RESID 157 (R): CA 61.298 61.298 58.077 3.221 RESID 157 (R): CB 32.175 32.175 28.568 3.607 RESID 157 (R): H 7.438 7.438 7.984 -0.546 RESID 158 (K): N 120.763 120.763 120.331 0.432 RESID 158 (K): HA 3.557 3.557 3.954 -0.397 RESID 158 (K): C 179.222 179.222 178.187 1.035 RESID 158 (K): CA 60.250 60.250 59.383 0.868 RESID 158 (K): CB 32.547 32.547 32.307 0.240 RESID 158 (K): H 8.281 8.281 7.564 0.717 RESID 159 (A): N 122.126 122.126 121.553 0.573 RESID 159 (A): HA 3.815 3.815 4.120 -0.305 RESID 159 (A): C 178.401 178.401 179.850 -1.449 RESID 159 (A): CA 55.847 55.847 54.841 1.006 RESID 159 (A): CB 19.474 19.474 18.273 1.201 RESID 159 (A): H 7.869 7.869 7.508 0.361 RESID 160 (V): N 118.843 118.843 117.998 0.845 RESID 160 (V): HA 3.027 3.027 3.767 -0.740 RESID 160 (V): C 182.541 182.541 177.613 4.928 RESID 160 (V): CA 68.174 68.174 65.405 2.769 RESID 160 (V): CB 32.228 32.228 31.066 1.162 RESID 160 (V): H 7.400 7.400 8.109 -0.709 RESID 161 (S): N 115.825 115.825 115.572 0.253 RESID 161 (S): HA 3.494 3.494 4.135 -0.641 RESID 161 (S): C 177.700 177.700 176.285 1.415 RESID 161 (S): CA 63.517 63.517 62.425 1.091 RESID 161 (S): CB 63.530 63.530 62.920 0.610 RESID 161 (S): H 7.781 7.781 7.780 0.001 RESID 162 (D): N 122.654 122.654 120.565 2.089 RESID 162 (D): HA 4.024 4.024 4.253 -0.229 RESID 162 (D): C 181.188 181.188 178.365 2.823 RESID 162 (D): CA 58.147 58.147 57.067 1.080 RESID 162 (D): CB 40.761 40.761 40.955 -0.194 RESID 162 (D): H 9.024 9.024 7.640 1.384 RESID 163 (Q): N 121.737 121.737 118.954 2.783 RESID 163 (Q): HA 3.917 3.917 4.024 -0.107 RESID 163 (Q): C 179.677 179.677 178.501 1.176 RESID 163 (Q): CA 58.897 58.897 58.209 0.688 RESID 163 (Q): CB 27.137 27.137 28.438 -1.301 RESID 163 (Q): H 7.306 7.306 7.586 -0.280 RESID 164 (L): N 118.164 118.164 120.579 -2.415 RESID 164 (L): HA 3.745 3.745 4.116 -0.371 RESID 164 (L): C 178.357 178.357 179.732 -1.375 RESID 164 (L): CA 59.308 59.308 57.898 1.410 RESID 164 (L): CB 41.517 41.517 41.831 -0.314 RESID 164 (L): H 7.537 7.537 8.158 -0.621 RESID 165 (K): N 122.529 122.529 117.521 5.008 RESID 165 (K): HA 3.908 3.908 4.062 -0.154 RESID 165 (K): C 180.698 180.698 178.238 2.460 RESID 165 (K): CA 60.571 60.571 58.486 2.085 RESID 165 (K): CB 33.353 33.353 31.949 1.404 RESID 165 (K): H 8.155 8.155 7.671 0.484 RESID 166 (K): N 121.075 121.075 118.725 2.350 RESID 166 (K): HA 3.667 3.667 4.016 -0.349 RESID 166 (K): C 181.334 181.334 178.144 3.190 RESID 166 (K): CA 59.706 59.706 58.696 1.010 RESID 166 (K): H 7.549 7.549 7.507 0.042 RESID 167 (H): N 116.575 116.575 114.526 2.049 RESID 167 (H): HA 4.151 4.151 4.626 -0.475 RESID 167 (H): C 177.661 177.661 175.596 2.065 RESID 167 (H): CA 56.833 56.833 56.238 0.595 RESID 167 (H): CB 33.847 33.847 31.221 2.626 RESID 167 (H): H 7.033 7.033 7.721 -0.688 RESID 168 (G): N 107.239 107.239 107.844 -0.605 RESID 168 (G): C 174.754 174.754 173.842 0.912 RESID 168 (G): CA 46.379 46.379 45.385 0.994 RESID 168 (G): H 7.472 7.472 7.930 -0.458 RESID 169 (F): N 120.389 120.389 119.638 0.751 RESID 169 (F): C 174.695 174.695 173.885 0.810 RESID 169 (F): CB 42.999 42.999 42.106 0.893 RESID 169 (F): H 7.674 7.674 7.468 0.205 RESID 170 (K): N 121.445 121.445 123.542 -2.097 RESID 170 (K): HA 4.070 4.070 4.733 -0.663 RESID 170 (K): C 174.927 174.927 174.493 0.434 RESID 170 (K): CA 56.553 56.553 55.904 0.649 RESID 170 (K): CB 35.661 35.661 34.864 0.797 RESID 170 (K): H 8.062 8.062 8.662 -0.600 N HA C CA CB H RESID 52 (D): 2.613 -0.318 -0.867 -0.937 1.134 -0.294 RESID 53 (E): 0.730 -0.347 -1.055 -0.768 1.069 0.160 RESID 54 (E): 4.967 -0.411 0.347 1.117 1.456 0.270 RESID 55 (V): 7.621 -0.131 0.441 -0.346 1.986 0.445 RESID 56 (D): 1.723 -0.244 1.000 0.690 1.036 0.173 RESID 57 (S): -4.947 -0.803 -0.158 1.017 1.155 -0.453 RESID 58 (V): -0.013 -0.289 -0.211 0.198 1.794 0.199 RESID 59 (L): -0.520 -1.119 2.004 0.931 -0.045 -0.324 RESID 60 (F): 2.885 -0.207 0.616 -1.141 -0.981 0.337 RESID 61 (G): -0.754 ----- -0.423 0.556 ----- -0.567 RESID 62 (S): 0.099 0.312 -0.893 0.747 1.783 0.274 RESID 63 (L): 0.417 -0.269 -0.585 1.645 4.430 0.506 RESID 64 (R): 6.739 -0.289 1.773 0.764 -0.029 -0.054 RESID 65 (G): 2.439 ----- 0.241 2.095 ----- 0.297 RESID 66 (H): -0.355 -0.055 0.077 2.249 3.586 -1.835 RESID 67 (V): -0.643 0.109 0.173 -0.603 1.110 0.819 RESID 68 (V): -3.386 0.445 -0.328 -3.128 3.846 0.849 RESID 69 (G): -0.431 ----- 0.613 0.970 ----- 1.317 RESID 70 (L): -4.721 0.113 3.196 1.209 1.133 -0.715 RESID 71 (R): -1.545 -0.331 0.520 0.740 0.516 0.620 RESID 72 (Y): 0.012 -0.454 -1.980 -1.080 -0.149 -0.745 RESID 73 (Y): 0.335 -0.919 0.207 -1.632 ----- -1.319 RESID 74 (T): -1.379 -0.026 1.461 -0.338 -0.557 0.294 RESID 75 (G): 1.662 ----- -0.297 1.177 ----- -0.396 RESID 76 (V): 5.077 -0.310 1.501 0.341 3.436 0.288 RESID 77 (V): 4.059 -0.441 -0.355 2.107 2.217 0.611 RESID 78 (N): 2.812 -0.154 -2.588 -0.856 2.315 -0.857 RESID 79 (N): -1.910 -0.597 2.449 -0.619 0.593 -0.764 RESID 80 (N): 1.255 -1.124 0.453 3.342 -0.369 0.806 RESID 81 (E): -1.323 -0.352 0.746 1.170 2.001 -0.525 RESID 82 (M): -0.898 -0.247 0.774 1.732 -0.317 -0.873 RESID 83 (V): -4.107 -0.692 0.965 1.075 -0.973 -1.064 RESID 84 (A): 3.829 -0.442 1.365 0.201 0.134 0.096 RESID 85 (L): -0.760 -0.405 1.087 -0.137 -0.155 0.107 RESID 86 (Q): 2.698 -0.430 1.860 1.306 0.353 -0.120 RESID 87 (R): 6.568 ----- 0.879 ----- -0.165 0.623 RESID 88 (D): -4.523 0.154 ----- -1.107 0.979 -0.406 RESID 89 (P): ----- 0.154 0.167 0.210 1.009 ----- RESID 90 (N): -3.181 -0.128 0.234 -1.379 1.073 -0.523 RESID 91 (N): 7.114 -0.578 ----- 3.654 1.258 -0.437 RESID 92 (P): ----- -0.559 0.271 -0.020 0.402 ----- RESID 93 (Y): 0.145 -0.646 1.289 2.239 1.139 0.132 RESID 94 (D): -2.090 -0.496 -0.453 2.014 2.698 -0.269 RESID 95 (K): 2.514 -0.140 1.491 1.058 0.275 0.317 RESID 96 (N): 1.892 -0.428 -0.812 0.431 0.258 0.132 RESID 97 (A): -4.926 -1.057 ----- 2.815 0.686 -0.360 RESID 98 (I): 0.052 -0.460 2.083 1.999 1.393 0.452 RESID 99 (K): 0.225 -0.991 1.270 2.835 -0.823 0.147 RESID 100 (V): -3.582 -0.476 -0.147 0.129 ----- -0.730 RESID 101 (N): 1.676 -0.301 1.882 -0.013 -0.542 0.233 RESID 102 (N): -1.601 -0.127 1.940 -1.360 0.075 -0.420 RESID 103 (V): -0.777 -0.381 -0.240 0.830 0.930 0.794 RESID 104 (N): -2.000 -0.132 -0.119 -0.169 0.672 -1.358 RESID 105 (G): 1.999 ----- 0.784 1.220 ----- 0.239 RESID 106 (N): 1.568 -0.265 0.889 0.460 1.013 -0.323 RESID 107 (Q): 4.500 -0.287 0.116 1.892 ----- -0.193 RESID 108 (V): 5.205 -0.463 -0.521 1.024 2.683 1.058 RESID 109 (G): -5.094 ----- 2.081 1.694 ----- -1.163 RESID 110 (H): 6.550 0.259 2.216 2.207 2.235 0.837 RESID 111 (L): -5.774 -0.458 0.926 2.820 1.697 0.197 RESID 112 (K): 1.055 -0.324 -0.140 2.894 2.140 -0.755 RESID 113 (K): 5.704 -0.176 1.419 2.669 1.101 0.832 RESID 114 (E): 3.879 0.216 1.719 3.439 0.791 1.132 RESID 115 (L): 0.893 -0.289 1.100 0.853 1.924 -0.353 RESID 116 (A): 4.605 -0.455 0.343 2.585 0.073 -0.247 RESID 117 (G): -3.936 ----- 4.740 1.544 ----- 0.185 RESID 118 (A): -2.030 -1.262 -3.944 0.490 1.465 -0.703 RESID 119 (L): -3.600 -0.519 0.350 1.684 3.266 0.000 RESID 120 (A): 3.082 -0.562 0.258 3.519 -0.890 0.505 RESID 121 (Y): 0.905 -0.568 0.685 1.056 2.796 0.035 RESID 122 (I): -2.058 -0.549 1.870 1.477 1.637 -0.882 RESID 123 (M): 0.176 -0.319 ----- 3.064 ----- -0.267 RESID 124 (D): 3.742 -0.490 0.619 1.750 -1.160 0.980 RESID 125 (N): -1.855 -0.331 3.816 0.297 0.619 -1.116 RESID 126 (K): 2.871 -0.379 -3.026 1.031 0.642 -0.155 RESID 127 (L): -0.660 -0.298 0.561 -0.302 2.407 0.466 RESID 128 (A): 0.902 -0.227 2.108 1.775 2.333 -0.155 RESID 129 (Q): -0.663 -0.167 1.026 1.272 2.236 0.936 RESID 130 (I): -2.412 -0.180 0.636 0.198 3.422 -0.547 RESID 131 (E): -0.641 -0.308 0.610 0.115 ----- -0.001 RESID 132 (G): -2.239 ----- 3.432 1.248 ----- 0.547 RESID 133 (V): -0.366 -0.092 -2.414 -1.427 1.723 -0.596 RESID 134 (V): 2.565 -0.500 1.286 2.719 ----- -0.880 RESID 135 (P): ----- -0.524 ----- 0.492 0.905 ----- RESID 136 (F): -4.700 -0.137 -0.579 -2.627 0.146 -1.372 RESID 137 (G): -1.123 ----- 0.449 1.143 ----- 0.588 RESID 138 (A): 0.564 -0.278 -1.920 1.494 1.569 -0.851 RESID 139 (N): -3.703 -0.095 3.145 -1.407 1.218 -0.856 RESID 140 (N): 3.094 -0.710 0.256 1.007 0.861 -0.517 RESID 141 (A): -5.023 -0.543 -1.436 1.543 1.268 -0.461 RESID 142 (F): -3.850 ----- 3.862 ----- 3.098 0.281 RESID 143 (T): -2.564 0.612 2.593 -2.346 ----- -0.573 RESID 144 (M): -2.569 0.096 -0.065 2.743 5.411 0.519 RESID 145 (P): ----- -0.377 ----- 1.105 1.227 ----- RESID 146 (L): -4.710 -0.360 -0.317 0.590 0.935 -0.943 RESID 147 (H): 3.756 -0.417 0.941 2.438 2.221 0.372 RESID 148 (M): 3.990 -0.064 -0.391 1.177 3.236 0.346 RESID 149 (T): 0.426 -0.300 2.289 -0.080 0.336 0.030 RESID 150 (F): -2.212 -0.363 -1.068 2.306 2.735 -0.590 RESID 151 (W): 2.570 -0.405 -0.694 0.138 0.001 0.756 RESID 152 (G): -0.131 ----- 3.921 1.565 ----- -0.295 RESID 153 (K): 0.309 -0.588 -4.784 1.158 -1.413 0.132 RESID 154 (E): 5.248 -0.198 1.343 0.500 1.019 0.060 RESID 155 (E): -3.013 -0.117 1.174 0.546 1.228 0.278 RESID 156 (N): -0.473 0.259 0.532 -1.656 2.729 -0.201 RESID 157 (R): 3.657 -1.439 -2.873 3.221 3.607 -0.546 RESID 158 (K): 0.432 -0.397 1.035 0.868 0.240 0.717 RESID 159 (A): 0.573 -0.305 -1.449 1.006 1.201 0.361 RESID 160 (V): 0.845 -0.740 4.928 2.769 1.162 -0.709 RESID 161 (S): 0.253 -0.641 1.415 1.091 0.610 0.001 RESID 162 (D): 2.089 -0.229 2.823 1.080 -0.194 1.384 RESID 163 (Q): 2.783 -0.107 1.176 0.688 -1.301 -0.280 RESID 164 (L): -2.415 -0.371 -1.375 1.410 -0.314 -0.621 RESID 165 (K): 5.008 -0.154 2.460 2.085 1.404 0.484 RESID 166 (K): 2.350 -0.349 3.190 1.010 ----- 0.042 RESID 167 (H): 2.049 -0.475 2.065 0.595 2.626 -0.688 RESID 168 (G): -0.605 ----- 0.912 0.994 ----- -0.458 RESID 169 (F): 0.751 ----- 0.810 ----- 0.893 0.205 RESID 170 (K): -2.097 -0.663 0.434 0.649 0.797 -0.600 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 115 Average Difference: -0.367 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 128 Average Difference: 0.332 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.731 ppm Count: 114 Average Difference: -0.640 +/- 1.616 ppm DATA CS_STAT_INFO CA RMS: 1.613 ppm Count: 117 Average Difference: -0.879 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.758 ppm Count: 101 Average Difference: -1.187 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 115 Average Difference: 0.074 +/- 0.632 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.421 -0.289 RESID 51 (S): C 175.388 175.388 175.204 0.184 RESID 51 (S): CA 59.546 59.546 60.236 -0.690 RESID 51 (S): CB 64.627 64.627 63.675 0.952 RESID 52 (D): N 122.751 122.751 120.330 2.421 RESID 52 (D): HA 4.228 4.228 4.495 -0.267 RESID 52 (D): C 177.122 177.122 177.201 -0.079 RESID 52 (D): CA 55.747 55.747 55.798 -0.051 RESID 52 (D): CB 41.668 41.668 40.142 1.526 RESID 52 (D): H 8.271 8.271 8.551 -0.280 RESID 53 (E): N 120.650 120.650 120.912 -0.262 RESID 53 (E): HA 3.915 3.915 4.314 -0.399 RESID 53 (E): C 177.380 177.380 178.117 -0.737 RESID 53 (E): CA 57.670 57.670 57.949 -0.279 RESID 53 (E): CB 31.096 31.096 30.365 0.731 RESID 53 (E): H 7.911 7.911 7.631 0.280 RESID 54 (E): N 122.537 122.537 121.052 1.485 RESID 54 (E): HA 3.982 3.982 4.393 -0.411 RESID 54 (E): C 177.364 177.364 177.078 0.286 RESID 54 (E): CA 57.235 57.235 55.852 1.383 RESID 54 (E): CB 30.913 30.913 27.886 3.027 RESID 54 (E): H 7.938 7.938 8.265 -0.327 RESID 55 (V): N 121.421 121.421 117.422 3.999 RESID 55 (V): HA 3.820 3.820 4.058 -0.238 RESID 55 (V): C 176.642 176.642 176.232 0.410 RESID 55 (V): CA 63.079 63.079 63.708 -0.629 RESID 55 (V): CB 33.839 33.839 32.493 1.346 RESID 55 (V): H 7.773 7.773 7.415 0.358 RESID 56 (D): N 124.256 124.256 119.961 4.295 RESID 56 (D): HA 4.321 4.321 4.690 -0.369 RESID 56 (D): C 176.628 176.628 175.791 0.837 RESID 56 (D): CA 55.306 55.306 52.742 2.564 RESID 56 (D): CB 41.796 41.796 42.663 -0.867 RESID 56 (D): H 8.109 8.109 8.107 0.002 RESID 57 (S): N 116.602 116.602 116.173 0.429 RESID 57 (S): HA 4.171 4.171 4.508 -0.337 RESID 57 (S): C 174.493 174.493 175.102 -0.609 RESID 57 (S): CA 59.127 59.127 58.700 0.427 RESID 57 (S): CB 65.240 65.240 63.760 1.480 RESID 57 (S): H 7.650 7.650 8.331 -0.681 RESID 58 (V): N 121.062 121.062 119.452 1.610 RESID 58 (V): HA 4.343 4.343 4.672 -0.329 RESID 58 (V): C 175.102 175.102 176.052 -0.950 RESID 58 (V): CA 60.699 60.699 60.439 0.260 RESID 58 (V): CB 35.738 35.738 33.794 1.944 RESID 58 (V): H 9.140 9.140 8.196 0.944 RESID 59 (L): N 124.289 124.289 124.032 0.257 RESID 59 (L): HA 3.208 3.208 4.597 -1.389 RESID 59 (L): C 178.716 178.716 176.784 1.932 RESID 59 (L): CA 55.431 55.431 55.038 0.393 RESID 59 (L): CB 42.527 42.527 41.552 0.975 RESID 59 (L): H 7.899 7.899 8.647 -0.748 RESID 60 (F): N 127.867 127.867 127.809 0.058 RESID 60 (F): HA 4.621 4.621 4.366 0.255 RESID 60 (F): C 177.138 177.138 175.042 2.096 RESID 60 (F): CA 55.668 55.668 59.261 -3.593 RESID 60 (F): CB 38.542 38.542 40.392 -1.850 RESID 60 (F): H 8.895 8.895 8.218 0.677 RESID 61 (G): N 104.204 104.204 103.303 0.901 RESID 61 (G): C 171.354 171.354 172.077 -0.723 RESID 61 (G): CA 45.147 45.147 44.756 0.391 RESID 61 (G): H 6.803 6.803 7.357 -0.554 RESID 62 (S): N 115.283 115.283 114.195 1.088 RESID 62 (S): HA 5.415 5.415 4.654 0.761 RESID 62 (S): C 172.742 172.742 173.193 -0.451 RESID 62 (S): CA 57.782 57.782 57.255 0.527 RESID 62 (S): CB 68.090 68.090 64.649 3.441 RESID 62 (S): H 8.545 8.545 8.174 0.371 RESID 63 (L): N 120.955 120.955 121.824 -0.869 RESID 63 (L): HA 4.320 4.320 4.913 -0.593 RESID 63 (L): C 175.455 175.455 176.185 -0.730 RESID 63 (L): CA 55.175 55.175 53.713 1.462 RESID 63 (L): CB 48.522 48.522 43.811 4.711 RESID 63 (L): H 8.641 8.641 8.136 0.505 RESID 64 (R): N 125.221 125.221 117.441 7.780 RESID 64 (R): HA 4.725 4.725 5.166 -0.441 RESID 64 (R): C 176.629 176.629 174.613 2.016 RESID 64 (R): CA 55.584 55.584 54.392 1.192 RESID 64 (R): CB 31.603 31.603 32.909 -1.306 RESID 64 (R): H 8.289 8.289 8.307 -0.018 RESID 65 (G): N 112.442 112.442 107.806 4.636 RESID 65 (G): C 172.784 172.784 171.688 1.096 RESID 65 (G): CA 45.566 45.566 45.448 0.118 RESID 65 (G): H 8.540 8.540 8.000 0.540 RESID 66 (H): N 117.440 117.440 118.897 -1.457 RESID 66 (H): HA 4.984 4.984 5.270 -0.286 RESID 66 (H): C 174.571 174.571 174.918 -0.347 RESID 66 (H): CA 57.791 57.791 54.730 3.061 RESID 66 (H): CB 35.851 35.851 31.445 4.406 RESID 66 (H): H 6.699 6.699 8.317 -1.618 RESID 67 (V): N 124.082 124.082 124.526 -0.444 RESID 67 (V): HA 4.080 4.080 4.166 -0.086 RESID 67 (V): C 175.991 175.991 175.414 0.577 RESID 67 (V): CA 62.350 62.350 61.712 0.638 RESID 67 (V): CB 32.894 32.894 33.254 -0.360 RESID 67 (V): H 9.347 9.347 8.642 0.705 RESID 68 (V): N 119.330 119.330 121.713 -2.383 RESID 68 (V): HA 4.983 4.983 4.361 0.622 RESID 68 (V): C 176.940 176.940 177.221 -0.281 RESID 68 (V): CA 60.095 60.095 62.865 -2.770 RESID 68 (V): CB 35.866 35.866 31.617 4.249 RESID 68 (V): H 9.187 9.187 8.762 0.425 RESID 69 (G): N 108.799 108.799 110.268 -1.469 RESID 69 (G): C 176.080 176.080 176.294 -0.214 RESID 69 (G): CA 47.754 47.754 47.278 0.477 RESID 69 (G): H 9.160 9.160 8.339 0.821 RESID 70 (L): N 115.170 115.170 122.026 -6.856 RESID 70 (L): HA 4.096 4.096 3.939 0.157 RESID 70 (L): C 180.919 180.919 178.526 2.393 RESID 70 (L): CA 58.104 58.104 57.999 0.104 RESID 70 (L): CB 41.908 41.908 41.492 0.416 RESID 70 (L): H 6.761 6.761 7.811 -1.050 RESID 71 (R): N 114.239 114.239 114.628 -0.389 RESID 71 (R): HA 3.749 3.749 4.140 -0.391 RESID 71 (R): C 177.953 177.953 177.189 0.764 RESID 71 (R): CA 58.113 58.113 57.398 0.715 RESID 71 (R): CB 30.068 30.068 29.537 0.531 RESID 71 (R): H 8.167 8.167 7.521 0.646 RESID 72 (Y): N 119.348 119.348 121.385 -2.037 RESID 72 (Y): HA 3.815 3.815 4.239 -0.424 RESID 72 (Y): C 174.749 174.749 175.782 -1.033 RESID 72 (Y): CA 58.814 58.814 61.130 -2.316 RESID 72 (Y): CB 37.817 37.817 38.898 -1.081 RESID 72 (Y): H 7.333 7.333 7.992 -0.659 RESID 73 (Y): N 117.827 117.827 117.849 -0.022 RESID 73 (Y): HA 3.769 3.769 4.548 -0.779 RESID 73 (Y): C 176.716 176.716 176.568 0.148 RESID 73 (Y): CA 57.384 57.384 59.183 -1.799 RESID 73 (Y): H 6.986 6.986 8.032 -1.046 RESID 74 (T): N 108.253 108.253 110.383 -2.130 RESID 74 (T): HA 4.339 4.339 4.270 0.069 RESID 74 (T): C 177.109 177.109 176.039 1.070 RESID 74 (T): CA 61.869 61.869 62.332 -0.463 RESID 74 (T): CB 70.817 70.817 71.254 -0.437 RESID 74 (T): H 8.350 8.350 8.139 0.211 RESID 75 (G): N 111.655 111.655 112.167 -0.512 RESID 75 (G): C 173.903 173.903 173.131 0.772 RESID 75 (G): CA 47.066 47.066 45.777 1.289 RESID 75 (G): H 7.589 7.589 8.682 -1.093 RESID 76 (V): N 122.677 122.677 114.775 7.902 RESID 76 (V): HA 4.159 4.159 5.234 -1.075 RESID 76 (V): C 176.771 176.771 174.257 2.514 RESID 76 (V): CA 61.795 61.795 59.320 2.475 RESID 76 (V): CB 35.413 35.413 33.821 1.593 RESID 76 (V): H 7.683 7.683 7.194 0.489 RESID 77 (V): N 123.680 123.680 120.139 3.541 RESID 77 (V): HA 4.057 4.057 4.522 -0.465 RESID 77 (V): C 173.920 173.920 174.185 -0.265 RESID 77 (V): CA 61.073 61.073 59.569 1.504 RESID 77 (V): CB 36.582 36.582 33.949 2.633 RESID 77 (V): H 8.470 8.470 8.040 0.430 RESID 78 (N): N 121.071 121.071 118.706 2.365 RESID 78 (N): HA 4.510 4.510 4.575 -0.065 RESID 78 (N): C 174.637 174.637 176.384 -1.747 RESID 78 (N): CA 52.136 52.136 53.851 -1.715 RESID 78 (N): CB 42.117 42.117 40.189 1.928 RESID 78 (N): H 7.519 7.519 8.412 -0.893 RESID 79 (N): N 117.674 117.674 119.231 -1.557 RESID 79 (N): HA 3.785 3.785 4.449 -0.664 RESID 79 (N): C 177.430 177.430 174.868 2.562 RESID 79 (N): CA 55.865 55.865 55.618 0.247 RESID 79 (N): CB 39.073 39.073 38.472 0.601 RESID 79 (N): H 8.069 8.069 8.859 -0.790 RESID 80 (N): N 117.097 117.097 114.271 2.826 RESID 80 (N): HA 3.835 3.835 4.924 -1.089 RESID 80 (N): C 174.497 174.497 174.383 0.114 RESID 80 (N): CA 55.890 55.890 51.968 3.922 RESID 80 (N): CB 38.364 38.364 38.841 -0.477 RESID 80 (N): H 8.810 8.810 8.152 0.658 RESID 81 (E): N 120.093 120.093 122.080 -1.987 RESID 81 (E): HA 4.056 4.056 4.247 -0.191 RESID 81 (E): C 176.013 176.013 175.792 0.221 RESID 81 (E): CA 56.903 56.903 56.635 0.268 RESID 81 (E): CB 33.459 33.459 29.777 3.682 RESID 81 (E): H 7.224 7.224 7.673 -0.449 RESID 82 (M): N 121.855 121.855 126.651 -4.796 RESID 82 (M): HA 4.633 4.633 4.559 0.074 RESID 82 (M): C 176.181 176.181 175.351 0.830 RESID 82 (M): CA 56.515 56.515 56.030 0.485 RESID 82 (M): CB 34.397 34.397 32.679 1.718 RESID 82 (M): H 7.834 7.834 8.501 -0.667 RESID 83 (V): N 112.666 112.666 117.964 -5.298 RESID 83 (V): HA 4.241 4.241 4.773 -0.532 RESID 83 (V): C 174.847 174.847 173.783 1.064 RESID 83 (V): CA 59.792 59.792 58.733 1.059 RESID 83 (V): CB 34.747 34.747 35.425 -0.678 RESID 83 (V): H 7.395 7.395 8.026 -0.631 RESID 84 (A): N 124.024 124.024 121.014 3.010 RESID 84 (A): HA 4.393 4.393 4.753 -0.360 RESID 84 (A): C 176.681 176.681 175.658 1.023 RESID 84 (A): CA 51.363 51.363 50.451 0.912 RESID 84 (A): CB 22.694 22.694 22.128 0.566 RESID 84 (A): H 8.571 8.571 8.388 0.183 RESID 85 (L): N 122.948 122.948 124.341 -1.393 RESID 85 (L): HA 4.695 4.695 4.367 0.328 RESID 85 (L): C 177.702 177.702 176.059 1.643 RESID 85 (L): CA 54.511 54.511 55.059 -0.548 RESID 85 (L): CB 43.062 43.062 41.312 1.750 RESID 85 (L): H 8.109 8.109 8.515 -0.406 RESID 86 (Q): N 124.316 124.316 124.593 -0.277 RESID 86 (Q): HA 4.345 4.345 4.614 -0.269 RESID 86 (Q): C 176.050 176.050 175.006 1.044 RESID 86 (Q): CA 55.028 55.028 54.070 0.958 RESID 86 (Q): CB 33.859 33.859 31.663 2.196 RESID 86 (Q): H 8.483 8.483 8.264 0.219 RESID 87 (R): N 130.047 130.047 126.372 3.675 RESID 87 (R): C 177.068 177.068 175.951 1.117 RESID 87 (R): CB 30.030 30.030 30.322 -0.292 RESID 87 (R): H 9.130 9.130 8.481 0.649 RESID 88 (D): N 119.223 119.223 123.683 -4.460 RESID 88 (D): HA 4.908 4.908 4.693 0.215 RESID 88 (D): CA 51.677 51.677 53.085 -1.408 RESID 88 (D): CB 43.123 43.123 42.252 0.871 RESID 88 (D): H 7.849 7.849 8.120 -0.271 RESID 89 (P): HA 4.579 4.579 4.528 0.051 RESID 89 (P): C 177.589 177.589 176.736 0.853 RESID 89 (P): CA 64.305 64.305 63.597 0.708 RESID 89 (P): CB 33.195 33.195 32.363 0.832 RESID 90 (N): N 116.029 116.029 118.272 -2.243 RESID 90 (N): HA 4.446 4.446 4.820 -0.374 RESID 90 (N): C 175.263 175.263 175.555 -0.292 RESID 90 (N): CA 53.252 53.252 53.907 -0.655 RESID 90 (N): CB 39.789 39.789 39.660 0.129 RESID 90 (N): H 7.583 7.583 8.176 -0.593 RESID 91 (N): N 125.053 125.053 119.748 5.305 RESID 91 (N): HA 4.296 4.296 5.197 -0.901 RESID 91 (N): CA 53.608 53.608 51.281 2.327 RESID 91 (N): CB 40.183 40.183 39.992 0.191 RESID 91 (N): H 7.068 7.068 8.178 -1.110 RESID 92 (P): HA 3.773 3.773 4.225 -0.452 RESID 92 (P): C 177.564 177.564 177.354 0.210 RESID 92 (P): CA 64.860 64.860 64.548 0.312 RESID 92 (P): CB 32.377 32.377 31.965 0.412 RESID 93 (Y): N 117.807 117.807 118.147 -0.340 RESID 93 (Y): HA 3.776 3.776 4.472 -0.696 RESID 93 (Y): C 176.938 176.938 176.428 0.510 RESID 93 (Y): CA 59.903 59.903 58.545 1.358 RESID 93 (Y): CB 39.108 39.108 38.123 0.985 RESID 93 (Y): H 7.920 7.920 7.819 0.101 RESID 94 (D): N 118.032 118.032 120.290 -2.258 RESID 94 (D): HA 4.189 4.189 4.916 -0.727 RESID 94 (D): C 176.160 176.160 176.241 -0.081 RESID 94 (D): CA 54.581 54.581 52.687 1.894 RESID 94 (D): CB 43.096 43.096 39.036 4.060 RESID 94 (D): H 6.995 6.995 8.733 -1.738 RESID 95 (K): N 127.518 127.518 120.752 6.766 RESID 95 (K): HA 3.945 3.945 4.022 -0.077 RESID 95 (K): C 178.263 178.263 177.263 1.000 RESID 95 (K): CA 59.082 59.082 58.721 0.360 RESID 95 (K): CB 32.387 32.387 32.301 0.086 RESID 95 (K): H 8.470 8.470 7.511 0.959 RESID 96 (N): N 119.054 119.054 115.719 3.335 RESID 96 (N): HA 4.052 4.052 4.441 -0.389 RESID 96 (N): C 173.562 173.562 175.104 -1.542 RESID 96 (N): CA 54.105 54.105 53.694 0.411 RESID 96 (N): CB 39.195 39.195 38.128 1.067 RESID 96 (N): H 7.986 7.986 8.302 -0.316 RESID 97 (A): N 117.654 117.654 121.227 -3.573 RESID 97 (A): HA 3.356 3.356 4.258 -0.902 RESID 97 (A): CA 54.662 54.662 52.316 2.346 RESID 97 (A): CB 20.741 20.741 20.377 0.364 RESID 97 (A): H 6.777 6.777 7.302 -0.525 RESID 98 (I): N 125.202 125.202 121.228 3.974 RESID 98 (I): HA 3.990 3.990 4.562 -0.572 RESID 98 (I): C 176.276 176.276 174.393 1.883 RESID 98 (I): CA 62.549 62.549 60.092 2.457 RESID 98 (I): CB 42.934 42.934 41.500 1.434 RESID 98 (I): H 8.960 8.960 8.308 0.652 RESID 99 (K): N 127.266 127.266 127.415 -0.149 RESID 99 (K): HA 3.841 3.841 4.446 -0.605 RESID 99 (K): C 175.982 175.982 174.976 1.006 RESID 99 (K): CA 57.388 57.388 54.188 3.200 RESID 99 (K): CB 35.213 35.213 34.927 0.286 RESID 99 (K): H 8.929 8.929 8.728 0.201 RESID 100 (V): N 120.680 120.680 128.198 -7.518 RESID 100 (V): HA 4.158 4.158 4.477 -0.319 RESID 100 (V): C 174.786 174.786 174.985 -0.199 RESID 100 (V): CA 61.814 61.814 61.928 -0.114 RESID 100 (V): H 7.363 7.363 7.922 -0.559 RESID 101 (N): N 127.192 127.192 126.868 0.324 RESID 101 (N): HA 5.074 5.074 5.668 -0.594 RESID 101 (N): C 175.753 175.753 174.942 0.811 RESID 101 (N): CA 51.448 51.448 51.922 -0.474 RESID 101 (N): CB 42.130 42.130 41.848 0.282 RESID 101 (N): H 8.997 8.997 8.493 0.504 RESID 102 (N): N 118.027 118.027 122.393 -4.366 RESID 102 (N): HA 4.561 4.561 4.868 -0.307 RESID 102 (N): C 178.869 178.869 177.557 1.312 RESID 102 (N): CA 51.909 51.909 52.494 -0.585 RESID 102 (N): CB 40.117 40.117 39.438 0.679 RESID 102 (N): H 8.255 8.255 8.492 -0.237 RESID 103 (V): N 118.129 118.129 115.551 2.578 RESID 103 (V): HA 3.511 3.511 3.897 -0.386 RESID 103 (V): C 176.966 176.966 176.698 0.268 RESID 103 (V): CA 65.684 65.684 64.872 0.812 RESID 103 (V): CB 32.615 32.615 30.663 1.952 RESID 103 (V): H 8.851 8.851 8.273 0.578 RESID 104 (N): N 117.864 117.864 119.091 -1.227 RESID 104 (N): HA 4.495 4.495 4.619 -0.124 RESID 104 (N): C 176.162 176.162 176.206 -0.044 RESID 104 (N): CA 54.139 54.139 53.861 0.278 RESID 104 (N): CB 40.167 40.167 39.219 0.948 RESID 104 (N): H 7.146 7.146 8.304 -1.158 RESID 105 (G): N 108.029 108.029 107.645 0.384 RESID 105 (G): C 174.349 174.349 173.783 0.566 RESID 105 (G): CA 46.019 46.019 44.953 1.066 RESID 105 (G): H 7.867 7.867 7.980 -0.113 RESID 106 (N): N 119.971 119.971 119.550 0.421 RESID 106 (N): HA 4.462 4.462 4.702 -0.240 RESID 106 (N): C 175.720 175.720 175.559 0.161 RESID 106 (N): CA 53.233 53.233 52.817 0.416 RESID 106 (N): CB 40.755 40.755 39.873 0.882 RESID 106 (N): H 7.658 7.658 8.361 -0.703 RESID 107 (Q): N 127.295 127.295 124.597 2.698 RESID 107 (Q): HA 4.348 4.348 4.572 -0.224 RESID 107 (Q): C 176.582 176.582 175.185 1.397 RESID 107 (Q): CA 59.013 59.013 56.278 2.735 RESID 107 (Q): H 8.649 8.649 8.677 -0.028 RESID 108 (V): N 126.515 126.515 121.904 4.611 RESID 108 (V): HA 3.583 3.583 4.218 -0.635 RESID 108 (V): C 175.869 175.869 175.569 0.300 RESID 108 (V): CA 63.154 63.154 64.150 -0.996 RESID 108 (V): CB 35.043 35.043 32.704 2.339 RESID 108 (V): H 9.197 9.197 7.997 1.200 RESID 109 (G): N 101.297 101.297 104.436 -3.139 RESID 109 (G): C 173.935 173.935 171.976 1.959 RESID 109 (G): CA 46.807 46.807 44.330 2.478 RESID 109 (G): H 6.612 6.612 7.829 -1.217 RESID 110 (H): N 124.572 124.572 117.506 7.066 RESID 110 (H): HA 5.064 5.064 4.583 0.481 RESID 110 (H): C 175.634 175.634 173.135 2.499 RESID 110 (H): CA 58.135 58.135 56.116 2.019 RESID 110 (H): CB 34.416 34.416 32.398 2.018 RESID 110 (H): H 8.994 8.994 8.368 0.626 RESID 111 (L): N 120.339 120.339 124.658 -4.319 RESID 111 (L): HA 3.913 3.913 4.263 -0.350 RESID 111 (L): C 177.827 177.827 176.349 1.478 RESID 111 (L): CA 56.961 56.961 54.720 2.241 RESID 111 (L): CB 44.168 44.168 43.170 0.998 RESID 111 (L): H 8.254 8.254 8.033 0.221 RESID 112 (K): N 123.707 123.707 122.844 0.863 RESID 112 (K): HA 3.965 3.965 4.239 -0.274 RESID 112 (K): C 177.859 177.859 178.084 -0.225 RESID 112 (K): CA 58.483 58.483 56.372 2.111 RESID 112 (K): CB 35.050 35.050 32.227 2.823 RESID 112 (K): H 7.769 7.769 8.371 -0.602 RESID 113 (K): N 128.398 128.398 126.075 2.323 RESID 113 (K): HA 3.652 3.652 3.938 -0.286 RESID 113 (K): C 179.448 179.448 178.237 1.211 RESID 113 (K): CA 62.054 62.054 59.265 2.789 RESID 113 (K): CB 32.900 32.900 31.984 0.916 RESID 113 (K): H 9.618 9.618 8.817 0.801 RESID 114 (E): N 122.800 122.800 119.484 3.316 RESID 114 (E): HA 3.895 3.895 3.952 -0.057 RESID 114 (E): C 179.646 179.646 178.074 1.572 RESID 114 (E): CA 61.868 61.868 59.198 2.670 RESID 114 (E): CB 29.505 29.505 28.725 0.780 RESID 114 (E): H 9.504 9.504 8.412 1.092 RESID 115 (L): N 120.459 120.459 118.613 1.846 RESID 115 (L): HA 3.840 3.840 4.157 -0.317 RESID 115 (L): C 180.220 180.220 178.628 1.592 RESID 115 (L): CA 57.391 57.391 56.139 1.252 RESID 115 (L): CB 42.800 42.800 41.352 1.448 RESID 115 (L): H 6.999 6.999 7.605 -0.606 RESID 116 (A): N 124.933 124.933 121.570 3.363 RESID 116 (A): HA 3.564 3.564 4.024 -0.460 RESID 116 (A): C 179.793 179.793 179.804 -0.011 RESID 116 (A): CA 56.887 56.887 55.044 1.843 RESID 116 (A): CB 18.256 18.256 18.238 0.017 RESID 116 (A): H 8.268 8.268 8.444 -0.176 RESID 117 (G): N 102.618 102.618 105.254 -2.636 RESID 117 (G): C 179.378 179.378 175.288 4.090 RESID 117 (G): CA 47.648 47.648 46.446 1.202 RESID 117 (G): H 7.850 7.850 8.002 -0.152 RESID 118 (A): N 121.834 121.834 124.149 -2.315 RESID 118 (A): HA 3.347 3.347 3.938 -0.591 RESID 118 (A): C 175.710 175.710 179.476 -3.766 RESID 118 (A): CA 53.830 53.830 53.995 -0.165 RESID 118 (A): CB 21.351 21.351 18.463 2.888 RESID 118 (A): H 6.711 6.711 7.419 -0.708 RESID 119 (L): N 115.513 115.513 118.318 -2.805 RESID 119 (L): HA 3.689 3.689 4.198 -0.509 RESID 119 (L): C 179.403 179.403 178.950 0.453 RESID 119 (L): CA 57.867 57.867 55.965 1.902 RESID 119 (L): CB 43.403 43.403 40.008 3.395 RESID 119 (L): H 7.751 7.751 7.570 0.181 RESID 120 (A): N 126.169 126.169 122.702 3.467 RESID 120 (A): HA 3.396 3.396 3.933 -0.537 RESID 120 (A): C 180.028 180.028 179.553 0.475 RESID 120 (A): CA 58.470 58.470 55.057 3.413 RESID 120 (A): CB 17.311 17.311 18.071 -0.760 RESID 120 (A): H 8.677 8.677 8.143 0.534 RESID 121 (Y): N 117.202 117.202 117.416 -0.214 RESID 121 (Y): HA 3.804 3.804 4.262 -0.458 RESID 121 (Y): C 179.190 179.190 178.118 1.072 RESID 121 (Y): CA 62.446 62.446 62.287 0.159 RESID 121 (Y): CB 41.175 41.175 38.006 3.169 RESID 121 (Y): H 7.814 7.814 7.630 0.184 RESID 122 (I): N 118.376 118.376 118.710 -0.334 RESID 122 (I): HA 3.221 3.221 3.772 -0.551 RESID 122 (I): C 179.567 179.567 177.654 1.913 RESID 122 (I): CA 65.709 65.709 64.690 1.019 RESID 122 (I): CB 39.364 39.364 37.891 1.473 RESID 122 (I): H 6.700 6.700 7.445 -0.745 RESID 123 (M): N 118.715 118.715 116.807 1.908 RESID 123 (M): HA 3.930 3.930 4.513 -0.583 RESID 123 (M): CA 60.578 60.578 58.409 2.169 RESID 123 (M): H 7.875 7.875 8.146 -0.271 RESID 124 (D): N 122.640 122.640 120.574 2.066 RESID 124 (D): HA 4.024 4.024 4.516 -0.492 RESID 124 (D): C 178.465 178.465 178.203 0.262 RESID 124 (D): CA 58.125 58.125 56.386 1.739 RESID 124 (D): CB 40.239 40.239 41.342 -1.103 RESID 124 (D): H 8.982 8.982 8.039 0.943 RESID 125 (N): N 114.175 114.175 117.035 -2.860 RESID 125 (N): HA 4.355 4.355 4.654 -0.299 RESID 125 (N): C 178.251 178.251 174.538 3.713 RESID 125 (N): CA 54.217 54.217 53.958 0.259 RESID 125 (N): CB 39.514 39.514 38.965 0.549 RESID 125 (N): H 6.852 6.852 7.864 -1.012 RESID 126 (K): N 117.400 117.400 114.846 2.554 RESID 126 (K): HA 3.637 3.637 4.014 -0.377 RESID 126 (K): C 173.105 173.105 176.677 -3.572 RESID 126 (K): CA 58.019 58.019 56.824 1.195 RESID 126 (K): CB 29.937 29.937 29.580 0.357 RESID 126 (K): H 7.470 7.470 8.019 -0.549 RESID 127 (L): N 116.607 116.607 117.131 -0.524 RESID 127 (L): HA 3.888 3.888 4.023 -0.135 RESID 127 (L): C 177.241 177.241 176.528 0.713 RESID 127 (L): CA 57.037 57.037 56.975 0.062 RESID 127 (L): CB 44.944 44.944 42.393 2.551 RESID 127 (L): H 8.129 8.129 8.097 0.032 RESID 128 (A): N 116.230 116.230 114.812 1.418 RESID 128 (A): HA 4.556 4.556 4.550 0.006 RESID 128 (A): C 177.739 177.739 175.631 2.108 RESID 128 (A): CA 51.924 51.924 51.255 0.669 RESID 128 (A): CB 23.349 23.349 21.721 1.628 RESID 128 (A): H 6.989 6.989 7.289 -0.300 RESID 129 (Q): N 122.261 122.261 120.456 1.805 RESID 129 (Q): HA 4.193 4.193 4.648 -0.455 RESID 129 (Q): C 176.405 176.405 175.272 1.133 RESID 129 (Q): CA 56.131 56.131 54.584 1.547 RESID 129 (Q): CB 31.112 31.112 29.287 1.825 RESID 129 (Q): H 9.297 9.297 8.621 0.676 RESID 130 (I): N 124.990 124.990 127.735 -2.745 RESID 130 (I): HA 4.389 4.389 4.349 0.040 RESID 130 (I): C 175.622 175.622 175.456 0.166 RESID 130 (I): CA 61.128 61.128 60.606 0.522 RESID 130 (I): CB 40.502 40.502 36.870 3.632 RESID 130 (I): H 8.241 8.241 8.848 -0.607 RESID 131 (E): N 127.920 127.920 128.355 -0.435 RESID 131 (E): HA 4.459 4.459 4.529 -0.070 RESID 131 (E): C 176.434 176.434 176.253 0.181 RESID 131 (E): CA 55.043 55.043 55.625 -0.582 RESID 131 (E): H 8.550 8.550 8.512 0.038 RESID 132 (G): N 110.782 110.782 107.420 3.362 RESID 132 (G): C 176.678 176.678 172.537 4.141 RESID 132 (G): CA 45.486 45.486 44.486 1.000 RESID 132 (G): H 8.803 8.803 8.230 0.573 RESID 133 (V): N 122.743 122.743 120.269 2.474 RESID 133 (V): HA 4.458 4.458 4.811 -0.353 RESID 133 (V): C 171.962 171.962 173.833 -1.871 RESID 133 (V): CA 60.701 60.701 60.948 -0.247 RESID 133 (V): CB 37.576 37.576 35.270 2.306 RESID 133 (V): H 8.218 8.218 8.599 -0.381 RESID 134 (V): N 129.436 129.436 128.747 0.689 RESID 134 (V): HA 4.246 4.246 4.651 -0.405 RESID 134 (V): C 175.045 175.045 174.639 0.406 RESID 134 (V): CA 60.410 60.410 59.856 0.554 RESID 134 (V): H 7.724 7.724 8.670 -0.946 RESID 135 (P): HA 4.009 4.009 4.351 -0.342 RESID 135 (P): CA 64.896 64.896 64.152 0.744 RESID 135 (P): CB 32.700 32.700 32.014 0.686 RESID 136 (F): N 114.326 114.326 117.063 -2.737 RESID 136 (F): HA 4.151 4.151 4.648 -0.497 RESID 136 (F): C 176.141 176.141 176.881 -0.740 RESID 136 (F): CA 56.884 56.884 58.202 -1.317 RESID 136 (F): CB 39.774 39.774 38.785 0.989 RESID 136 (F): H 6.836 6.836 8.167 -1.331 RESID 137 (G): N 104.766 104.766 106.488 -1.722 RESID 137 (G): C 174.293 174.293 173.941 0.352 RESID 137 (G): CA 46.785 46.785 45.061 1.724 RESID 137 (G): H 8.246 8.246 7.571 0.675 RESID 138 (A): N 121.881 121.881 119.113 2.768 RESID 138 (A): HA 3.781 3.781 3.899 -0.118 RESID 138 (A): C 176.160 176.160 176.587 -0.427 RESID 138 (A): CA 54.910 54.910 52.499 2.411 RESID 138 (A): CB 19.327 19.327 17.508 1.819 RESID 138 (A): H 8.006 8.006 8.365 -0.359 RESID 139 (N): N 113.333 113.333 116.906 -3.573 RESID 139 (N): HA 4.453 4.453 4.604 -0.151 RESID 139 (N): C 178.321 178.321 174.368 3.953 RESID 139 (N): CA 53.258 53.258 52.748 0.510 RESID 139 (N): CB 39.189 39.189 38.136 1.053 RESID 139 (N): H 7.816 7.816 8.728 -0.912 RESID 140 (N): N 122.304 122.304 116.112 6.192 RESID 140 (N): HA 4.091 4.091 4.592 -0.501 RESID 140 (N): C 176.004 176.004 173.345 2.659 RESID 140 (N): CA 54.250 54.250 52.944 1.306 RESID 140 (N): CB 40.114 40.114 38.844 1.270 RESID 140 (N): H 7.583 7.583 7.344 0.239 RESID 141 (A): N 121.529 121.529 119.541 1.988 RESID 141 (A): HA 3.629 3.629 4.496 -0.867 RESID 141 (A): C 175.797 175.797 177.734 -1.937 RESID 141 (A): CA 54.391 54.391 51.933 2.458 RESID 141 (A): CB 20.390 20.390 19.314 1.076 RESID 141 (A): H 7.986 7.986 8.089 -0.103 RESID 142 (F): N 113.439 113.439 116.496 -3.057 RESID 142 (F): C 178.900 178.900 174.697 4.203 RESID 142 (F): CB 42.402 42.402 38.963 3.439 RESID 142 (F): H 8.092 8.092 7.278 0.814 RESID 143 (T): N 114.555 114.555 111.650 2.905 RESID 143 (T): HA 5.039 5.039 4.569 0.470 RESID 143 (T): C 177.259 177.259 173.600 3.659 RESID 143 (T): CA 61.022 61.022 61.963 -0.941 RESID 143 (T): H 7.856 7.856 8.359 -0.503 RESID 144 (M): N 123.225 123.225 119.794 3.431 RESID 144 (M): HA 4.861 4.861 4.875 -0.014 RESID 144 (M): C 173.150 173.150 173.430 -0.280 RESID 144 (M): CA 53.809 53.809 52.410 1.399 RESID 144 (M): CB 37.419 37.419 34.428 2.991 RESID 144 (M): H 8.720 8.720 8.505 0.215 RESID 145 (P): HA 4.257 4.257 5.213 -0.957 RESID 145 (P): CA 63.520 63.520 63.118 0.402 RESID 145 (P): CB 33.585 33.585 31.763 1.822 RESID 146 (L): N 117.009 117.009 125.603 -8.594 RESID 146 (L): HA 4.333 4.333 4.767 -0.434 RESID 146 (L): C 174.470 174.470 174.967 -0.497 RESID 146 (L): CA 54.218 54.218 53.468 0.750 RESID 146 (L): CB 47.198 47.198 45.909 1.289 RESID 146 (L): H 7.300 7.300 8.405 -1.105 RESID 147 (H): N 128.727 128.727 124.278 4.449 RESID 147 (H): HA 4.703 4.703 5.004 -0.301 RESID 147 (H): C 175.525 175.525 174.281 1.244 RESID 147 (H): CA 56.550 56.550 54.911 1.639 RESID 147 (H): CB 33.193 33.193 31.047 2.146 RESID 147 (H): H 9.005 9.005 8.465 0.540 RESID 148 (M): N 127.504 127.504 123.319 4.185 RESID 148 (M): HA 5.093 5.093 4.983 0.110 RESID 148 (M): C 176.063 176.063 176.377 -0.314 RESID 148 (M): CA 55.102 55.102 54.010 1.092 RESID 148 (M): CB 37.754 37.754 34.648 3.106 RESID 148 (M): H 8.577 8.577 8.188 0.389 RESID 149 (T): N 117.214 117.214 116.632 0.582 RESID 149 (T): HA 4.442 4.442 4.472 -0.030 RESID 149 (T): C 175.611 175.611 172.728 2.883 RESID 149 (T): CA 62.210 62.210 62.109 0.101 RESID 149 (T): CB 71.462 71.462 71.210 0.252 RESID 149 (T): H 8.562 8.562 8.321 0.241 RESID 150 (F): N 123.446 123.446 124.864 -1.418 RESID 150 (F): HA 4.763 4.763 5.129 -0.366 RESID 150 (F): C 173.281 173.281 175.275 -1.994 RESID 150 (F): CA 57.166 57.166 57.017 0.149 RESID 150 (F): CB 43.215 43.215 40.826 2.389 RESID 150 (F): H 8.063 8.063 8.466 -0.403 RESID 151 (W): N 124.626 124.626 125.247 -0.621 RESID 151 (W): HA 4.737 4.737 5.512 -0.775 RESID 151 (W): C 174.581 174.581 175.383 -0.802 RESID 151 (W): CA 55.662 55.662 55.733 -0.071 RESID 151 (W): CB 33.560 33.560 33.025 0.535 RESID 151 (W): H 8.705 8.705 8.596 0.109 RESID 152 (G): N 107.917 107.917 110.862 -2.945 RESID 152 (G): C 176.205 176.205 172.379 3.826 RESID 152 (G): CA 47.404 47.404 45.067 2.337 RESID 152 (G): H 8.056 8.056 9.159 -1.103 RESID 153 (K): N 121.060 121.060 119.054 2.006 RESID 153 (K): HA 4.399 4.399 4.448 -0.049 RESID 153 (K): C 172.347 172.347 176.651 -4.304 RESID 153 (K): CA 55.953 55.953 55.255 0.698 RESID 153 (K): CB 34.447 34.447 32.974 1.473 RESID 153 (K): H 8.806 8.806 8.564 0.242 RESID 154 (E): N 126.172 126.172 121.531 4.641 RESID 154 (E): HA 3.722 3.722 3.995 -0.273 RESID 154 (E): C 179.543 179.543 178.589 0.954 RESID 154 (E): CA 61.053 61.053 59.401 1.652 RESID 154 (E): CB 30.568 30.568 29.510 1.058 RESID 154 (E): H 9.110 9.110 8.701 0.409 RESID 155 (E): N 116.044 116.044 117.992 -1.948 RESID 155 (E): HA 3.939 3.939 4.044 -0.105 RESID 155 (E): C 179.288 179.288 178.346 0.942 RESID 155 (E): CA 59.609 59.609 58.712 0.897 RESID 155 (E): CB 29.862 29.862 29.288 0.574 RESID 155 (E): H 9.054 9.054 7.961 1.093 RESID 156 (N): N 117.975 117.975 117.788 0.187 RESID 156 (N): HA 4.861 4.861 4.718 0.143 RESID 156 (N): C 177.764 177.764 176.997 0.767 RESID 156 (N): CA 53.787 53.787 54.126 -0.339 RESID 156 (N): CB 41.140 41.140 39.086 2.054 RESID 156 (N): H 8.049 8.049 7.730 0.319 RESID 157 (R): N 123.887 123.887 119.875 4.012 RESID 157 (R): HA 1.923 1.923 3.343 -1.420 RESID 157 (R): C 175.069 175.069 177.091 -2.022 RESID 157 (R): CA 61.298 61.298 59.458 1.840 RESID 157 (R): CB 32.175 32.175 29.509 2.666 RESID 157 (R): H 7.438 7.438 7.896 -0.458 RESID 158 (K): N 120.763 120.763 120.395 0.368 RESID 158 (K): HA 3.557 3.557 3.952 -0.395 RESID 158 (K): C 179.222 179.222 177.952 1.270 RESID 158 (K): CA 60.250 60.250 59.370 0.880 RESID 158 (K): CB 32.547 32.547 31.897 0.650 RESID 158 (K): H 8.281 8.281 7.995 0.286 RESID 159 (A): N 122.126 122.126 120.007 2.119 RESID 159 (A): HA 3.815 3.815 4.033 -0.218 RESID 159 (A): C 178.401 178.401 179.853 -1.452 RESID 159 (A): CA 55.847 55.847 54.556 1.291 RESID 159 (A): CB 19.474 19.474 18.053 1.421 RESID 159 (A): H 7.869 7.869 7.464 0.405 RESID 160 (V): N 118.843 118.843 119.582 -0.739 RESID 160 (V): HA 3.027 3.027 3.304 -0.277 RESID 160 (V): C 182.541 182.541 177.562 4.979 RESID 160 (V): CA 68.174 68.174 67.023 1.151 RESID 160 (V): CB 32.228 32.228 30.823 1.405 RESID 160 (V): H 7.400 7.400 7.754 -0.354 RESID 161 (S): N 115.825 115.825 114.832 0.993 RESID 161 (S): HA 3.494 3.494 4.051 -0.557 RESID 161 (S): C 177.700 177.700 176.499 1.201 RESID 161 (S): CA 63.517 63.517 62.043 1.474 RESID 161 (S): CB 63.530 63.530 62.872 0.658 RESID 161 (S): H 7.781 7.781 7.393 0.388 RESID 162 (D): N 122.654 122.654 120.894 1.760 RESID 162 (D): HA 4.024 4.024 4.184 -0.160 RESID 162 (D): C 181.188 181.188 178.366 2.822 RESID 162 (D): CA 58.147 58.147 57.326 0.821 RESID 162 (D): CB 40.761 40.761 40.852 -0.091 RESID 162 (D): H 9.024 9.024 8.187 0.837 RESID 163 (Q): N 121.737 121.737 118.608 3.129 RESID 163 (Q): HA 3.917 3.917 3.896 0.021 RESID 163 (Q): C 179.677 179.677 177.914 1.763 RESID 163 (Q): CA 58.897 58.897 57.948 0.949 RESID 163 (Q): CB 27.137 27.137 28.391 -1.254 RESID 163 (Q): H 7.306 7.306 7.459 -0.153 RESID 164 (L): N 118.164 118.164 120.643 -2.479 RESID 164 (L): HA 3.745 3.745 3.943 -0.198 RESID 164 (L): C 178.357 178.357 179.614 -1.257 RESID 164 (L): CA 59.308 59.308 57.831 1.477 RESID 164 (L): CB 41.517 41.517 41.731 -0.214 RESID 164 (L): H 7.537 7.537 8.026 -0.489 RESID 165 (K): N 122.529 122.529 117.512 5.017 RESID 165 (K): HA 3.908 3.908 3.959 -0.051 RESID 165 (K): C 180.698 180.698 178.058 2.640 RESID 165 (K): CA 60.571 60.571 58.588 1.983 RESID 165 (K): CB 33.353 33.353 31.757 1.596 RESID 165 (K): H 8.155 8.155 7.910 0.245 RESID 166 (K): N 121.075 121.075 118.646 2.429 RESID 166 (K): HA 3.667 3.667 3.955 -0.288 RESID 166 (K): C 181.334 181.334 178.723 2.611 RESID 166 (K): CA 59.706 59.706 58.631 1.075 RESID 166 (K): H 7.549 7.549 7.340 0.209 RESID 167 (H): N 116.575 116.575 113.325 3.250 RESID 167 (H): HA 4.151 4.151 4.697 -0.546 RESID 167 (H): C 177.661 177.661 176.677 0.984 RESID 167 (H): CA 56.833 56.833 55.996 0.837 RESID 167 (H): CB 33.847 33.847 30.136 3.711 RESID 167 (H): H 7.033 7.033 7.500 -0.467 RESID 168 (G): N 107.239 107.239 107.845 -0.606 RESID 168 (G): C 174.754 174.754 173.966 0.788 RESID 168 (G): CA 46.379 46.379 45.786 0.593 RESID 168 (G): H 7.472 7.472 8.123 -0.651 RESID 169 (F): N 120.389 120.389 121.701 -1.312 RESID 169 (F): C 174.695 174.695 173.971 0.724 RESID 169 (F): CB 42.999 42.999 41.689 1.310 RESID 169 (F): H 7.674 7.674 7.541 0.133 RESID 170 (K): N 121.445 121.445 118.909 2.536 RESID 170 (K): HA 4.070 4.070 4.594 -0.524 RESID 170 (K): C 174.927 174.927 173.957 0.970 RESID 170 (K): CA 56.553 56.553 55.836 0.717 RESID 170 (K): CB 35.661 35.661 35.193 0.468 RESID 170 (K): H 8.062 8.062 8.400 -0.338 N HA C CA CB H RESID 52 (D): 2.421 -0.267 -0.079 -0.051 1.526 -0.280 RESID 53 (E): -0.262 -0.399 -0.737 -0.279 0.731 0.280 RESID 54 (E): 1.485 -0.411 0.286 1.383 3.027 -0.327 RESID 55 (V): 3.999 -0.238 0.410 -0.629 1.346 0.358 RESID 56 (D): 4.295 -0.369 0.837 2.564 -0.867 0.002 RESID 57 (S): 0.429 -0.337 -0.609 0.427 1.480 -0.681 RESID 58 (V): 1.610 -0.329 -0.950 0.260 1.944 0.944 RESID 59 (L): 0.257 -1.389 1.932 0.393 0.975 -0.748 RESID 60 (F): 0.058 0.255 2.096 -3.593 -1.850 0.677 RESID 61 (G): 0.901 ----- -0.723 0.391 ----- -0.554 RESID 62 (S): 1.088 0.761 -0.451 0.527 3.441 0.371 RESID 63 (L): -0.869 -0.593 -0.730 1.462 4.711 0.505 RESID 64 (R): 7.780 -0.441 2.016 1.192 -1.306 -0.018 RESID 65 (G): 4.636 ----- 1.096 0.118 ----- 0.540 RESID 66 (H): -1.457 -0.286 -0.347 3.061 4.406 -1.618 RESID 67 (V): -0.444 -0.086 0.577 0.638 -0.360 0.705 RESID 68 (V): -2.383 0.622 -0.281 -2.770 4.249 0.425 RESID 69 (G): -1.469 ----- -0.214 0.477 ----- 0.821 RESID 70 (L): -6.856 0.157 2.393 0.104 0.416 -1.050 RESID 71 (R): -0.389 -0.391 0.764 0.715 0.531 0.646 RESID 72 (Y): -2.037 -0.424 -1.033 -2.316 -1.081 -0.659 RESID 73 (Y): -0.022 -0.779 0.148 -1.799 ----- -1.046 RESID 74 (T): -2.130 0.069 1.070 -0.463 -0.437 0.211 RESID 75 (G): -0.512 ----- 0.772 1.289 ----- -1.093 RESID 76 (V): 7.902 -1.075 2.514 2.475 1.593 0.489 RESID 77 (V): 3.541 -0.465 -0.265 1.504 2.633 0.430 RESID 78 (N): 2.365 -0.065 -1.747 -1.715 1.928 -0.893 RESID 79 (N): -1.557 -0.664 2.562 0.247 0.601 -0.790 RESID 80 (N): 2.826 -1.089 0.114 3.922 -0.477 0.658 RESID 81 (E): -1.987 -0.191 0.221 0.268 3.682 -0.449 RESID 82 (M): -4.796 0.074 0.830 0.485 1.718 -0.667 RESID 83 (V): -5.298 -0.532 1.064 1.059 -0.678 -0.631 RESID 84 (A): 3.010 -0.360 1.023 0.912 0.566 0.183 RESID 85 (L): -1.393 0.328 1.643 -0.548 1.750 -0.406 RESID 86 (Q): -0.277 -0.269 1.044 0.958 2.196 0.219 RESID 87 (R): 3.675 ----- 1.117 ----- -0.292 0.649 RESID 88 (D): -4.460 0.215 ----- -1.408 0.871 -0.271 RESID 89 (P): ----- 0.051 0.853 0.708 0.832 ----- RESID 90 (N): -2.243 -0.374 -0.292 -0.655 0.129 -0.593 RESID 91 (N): 5.305 -0.901 ----- 2.327 0.191 -1.110 RESID 92 (P): ----- -0.452 0.210 0.312 0.412 ----- RESID 93 (Y): -0.340 -0.696 0.510 1.358 0.985 0.101 RESID 94 (D): -2.258 -0.727 -0.081 1.894 4.060 -1.738 RESID 95 (K): 6.766 -0.077 1.000 0.360 0.086 0.959 RESID 96 (N): 3.335 -0.389 -1.542 0.411 1.067 -0.316 RESID 97 (A): -3.573 -0.902 ----- 2.346 0.364 -0.525 RESID 98 (I): 3.974 -0.572 1.883 2.457 1.434 0.652 RESID 99 (K): -0.149 -0.605 1.006 3.200 0.286 0.201 RESID 100 (V): -7.518 -0.319 -0.199 -0.114 ----- -0.559 RESID 101 (N): 0.324 -0.594 0.811 -0.474 0.282 0.504 RESID 102 (N): -4.366 -0.307 1.312 -0.585 0.679 -0.237 RESID 103 (V): 2.578 -0.386 0.268 0.812 1.952 0.578 RESID 104 (N): -1.227 -0.124 -0.044 0.278 0.948 -1.158 RESID 105 (G): 0.384 ----- 0.566 1.066 ----- -0.113 RESID 106 (N): 0.421 -0.240 0.161 0.416 0.882 -0.703 RESID 107 (Q): 2.698 -0.224 1.397 2.735 ----- -0.028 RESID 108 (V): 4.611 -0.635 0.300 -0.996 2.339 1.200 RESID 109 (G): -3.139 ----- 1.959 2.478 ----- -1.217 RESID 110 (H): 7.066 0.481 2.499 2.019 2.018 0.626 RESID 111 (L): -4.319 -0.350 1.478 2.241 0.998 0.221 RESID 112 (K): 0.863 -0.274 -0.225 2.111 2.823 -0.602 RESID 113 (K): 2.323 -0.286 1.211 2.789 0.916 0.801 RESID 114 (E): 3.316 -0.057 1.572 2.670 0.780 1.092 RESID 115 (L): 1.846 -0.317 1.592 1.252 1.448 -0.606 RESID 116 (A): 3.363 -0.460 -0.011 1.843 0.017 -0.176 RESID 117 (G): -2.636 ----- 4.090 1.202 ----- -0.152 RESID 118 (A): -2.315 -0.591 -3.766 -0.165 2.888 -0.708 RESID 119 (L): -2.805 -0.509 0.453 1.902 3.395 0.181 RESID 120 (A): 3.467 -0.537 0.475 3.413 -0.760 0.534 RESID 121 (Y): -0.214 -0.458 1.072 0.159 3.169 0.184 RESID 122 (I): -0.334 -0.551 1.913 1.019 1.473 -0.745 RESID 123 (M): 1.908 -0.583 ----- 2.169 ----- -0.271 RESID 124 (D): 2.066 -0.492 0.262 1.739 -1.103 0.943 RESID 125 (N): -2.860 -0.299 3.713 0.259 0.549 -1.012 RESID 126 (K): 2.554 -0.377 -3.572 1.195 0.357 -0.549 RESID 127 (L): -0.524 -0.135 0.713 0.062 2.551 0.032 RESID 128 (A): 1.418 0.006 2.108 0.669 1.628 -0.300 RESID 129 (Q): 1.805 -0.455 1.133 1.547 1.825 0.676 RESID 130 (I): -2.745 0.040 0.166 0.522 3.632 -0.607 RESID 131 (E): -0.435 -0.070 0.181 -0.582 ----- 0.038 RESID 132 (G): 3.362 ----- 4.141 1.000 ----- 0.573 RESID 133 (V): 2.474 -0.353 -1.871 -0.247 2.306 -0.381 RESID 134 (V): 0.689 -0.405 0.406 0.554 ----- -0.946 RESID 135 (P): ----- -0.342 ----- 0.744 0.686 ----- RESID 136 (F): -2.737 -0.497 -0.740 -1.317 0.989 -1.331 RESID 137 (G): -1.722 ----- 0.352 1.724 ----- 0.675 RESID 138 (A): 2.768 -0.118 -0.427 2.411 1.819 -0.359 RESID 139 (N): -3.573 -0.151 3.953 0.510 1.053 -0.912 RESID 140 (N): 6.192 -0.501 2.659 1.306 1.270 0.239 RESID 141 (A): 1.988 -0.867 -1.937 2.458 1.076 -0.103 RESID 142 (F): -3.057 ----- 4.203 ----- 3.439 0.814 RESID 143 (T): 2.905 0.470 3.659 -0.941 ----- -0.503 RESID 144 (M): 3.431 -0.014 -0.280 1.399 2.991 0.215 RESID 145 (P): ----- -0.957 ----- 0.402 1.822 ----- RESID 146 (L): -8.594 -0.434 -0.497 0.750 1.289 -1.105 RESID 147 (H): 4.449 -0.301 1.244 1.639 2.146 0.540 RESID 148 (M): 4.185 0.110 -0.314 1.092 3.106 0.389 RESID 149 (T): 0.582 -0.030 2.883 0.101 0.252 0.241 RESID 150 (F): -1.418 -0.366 -1.994 0.149 2.389 -0.403 RESID 151 (W): -0.621 -0.775 -0.802 -0.071 0.535 0.109 RESID 152 (G): -2.945 ----- 3.826 2.337 ----- -1.103 RESID 153 (K): 2.006 -0.049 -4.304 0.698 1.473 0.242 RESID 154 (E): 4.641 -0.273 0.954 1.652 1.058 0.409 RESID 155 (E): -1.948 -0.105 0.942 0.897 0.574 1.093 RESID 156 (N): 0.187 0.143 0.767 -0.339 2.054 0.319 RESID 157 (R): 4.012 -1.420 -2.022 1.840 2.666 -0.458 RESID 158 (K): 0.368 -0.395 1.270 0.880 0.650 0.286 RESID 159 (A): 2.119 -0.218 -1.452 1.291 1.421 0.405 RESID 160 (V): -0.739 -0.277 4.979 1.151 1.405 -0.354 RESID 161 (S): 0.993 -0.557 1.201 1.474 0.658 0.388 RESID 162 (D): 1.760 -0.160 2.822 0.821 -0.091 0.837 RESID 163 (Q): 3.129 0.021 1.763 0.949 -1.254 -0.153 RESID 164 (L): -2.479 -0.198 -1.257 1.477 -0.214 -0.489 RESID 165 (K): 5.017 -0.051 2.640 1.983 1.596 0.245 RESID 166 (K): 2.429 -0.288 2.611 1.075 ----- 0.209 RESID 167 (H): 3.250 -0.546 0.984 0.837 3.711 -0.467 RESID 168 (G): -0.606 ----- 0.788 0.593 ----- -0.651 RESID 169 (F): -1.312 ----- 0.724 ----- 1.310 0.133 RESID 170 (K): 2.536 -0.524 0.970 0.717 0.468 -0.338 DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 115 Average Difference: -0.572 +/- 3.146 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 128 Average Difference: 0.327 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.742 ppm Count: 114 Average Difference: -0.689 +/- 1.608 ppm DATA CS_STAT_INFO CA RMS: 1.491 ppm Count: 117 Average Difference: -0.811 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.862 ppm Count: 101 Average Difference: -1.288 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 115 Average Difference: 0.081 +/- 0.648 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.111 0.021 RESID 51 (S): C 175.388 175.388 175.541 -0.153 RESID 51 (S): CA 59.546 59.546 61.416 -1.871 RESID 51 (S): CB 64.627 64.627 63.119 1.508 RESID 52 (D): N 122.751 122.751 120.769 1.982 RESID 52 (D): HA 4.228 4.228 4.430 -0.202 RESID 52 (D): C 177.122 177.122 177.437 -0.315 RESID 52 (D): CA 55.747 55.747 56.639 -0.892 RESID 52 (D): CB 41.668 41.668 40.603 1.065 RESID 52 (D): H 8.271 8.271 8.637 -0.366 RESID 53 (E): N 120.650 120.650 116.324 4.326 RESID 53 (E): HA 3.915 3.915 4.430 -0.515 RESID 53 (E): C 177.380 177.380 176.499 0.881 RESID 53 (E): CA 57.670 57.670 56.710 0.960 RESID 53 (E): CB 31.096 31.096 30.238 0.858 RESID 53 (E): H 7.911 7.911 7.743 0.168 RESID 54 (E): N 122.537 122.537 119.510 3.027 RESID 54 (E): HA 3.982 3.982 4.440 -0.458 RESID 54 (E): C 177.364 177.364 177.333 0.031 RESID 54 (E): CA 57.235 57.235 56.511 0.724 RESID 54 (E): CB 30.913 30.913 31.282 -0.369 RESID 54 (E): H 7.938 7.938 7.762 0.176 RESID 55 (V): N 121.421 121.421 114.667 6.754 RESID 55 (V): HA 3.820 3.820 4.110 -0.290 RESID 55 (V): C 176.642 176.642 174.552 2.090 RESID 55 (V): CA 63.079 63.079 61.815 1.264 RESID 55 (V): CB 33.839 33.839 31.328 2.511 RESID 55 (V): H 7.773 7.773 7.396 0.377 RESID 56 (D): N 124.256 124.256 119.948 4.308 RESID 56 (D): HA 4.321 4.321 4.758 -0.437 RESID 56 (D): C 176.628 176.628 175.605 1.023 RESID 56 (D): CA 55.306 55.306 52.869 2.437 RESID 56 (D): CB 41.796 41.796 42.880 -1.084 RESID 56 (D): H 8.109 8.109 7.818 0.291 RESID 57 (S): N 116.602 116.602 118.874 -2.272 RESID 57 (S): HA 4.171 4.171 4.407 -0.236 RESID 57 (S): C 174.493 174.493 174.561 -0.068 RESID 57 (S): CA 59.127 59.127 59.646 -0.519 RESID 57 (S): CB 65.240 65.240 63.349 1.891 RESID 57 (S): H 7.650 7.650 8.504 -0.854 RESID 58 (V): N 121.062 121.062 121.888 -0.826 RESID 58 (V): HA 4.343 4.343 4.640 -0.297 RESID 58 (V): C 175.102 175.102 174.713 0.389 RESID 58 (V): CA 60.699 60.699 60.247 0.452 RESID 58 (V): CB 35.738 35.738 33.938 1.800 RESID 58 (V): H 9.140 9.140 8.406 0.734 RESID 59 (L): N 124.289 124.289 122.029 2.260 RESID 59 (L): HA 3.208 3.208 4.582 -1.374 RESID 59 (L): C 178.716 178.716 175.655 3.061 RESID 59 (L): CA 55.431 55.431 54.458 0.973 RESID 59 (L): CB 42.527 42.527 42.708 -0.181 RESID 59 (L): H 7.899 7.899 8.313 -0.414 RESID 60 (F): N 127.867 127.867 127.115 0.752 RESID 60 (F): HA 4.621 4.621 4.324 0.297 RESID 60 (F): C 177.138 177.138 175.779 1.359 RESID 60 (F): CA 55.668 55.668 58.542 -2.874 RESID 60 (F): CB 38.542 38.542 40.472 -1.930 RESID 60 (F): H 8.895 8.895 8.212 0.683 RESID 61 (G): N 104.204 104.204 105.211 -1.007 RESID 61 (G): C 171.354 171.354 171.893 -0.539 RESID 61 (G): CA 45.147 45.147 44.203 0.944 RESID 61 (G): H 6.803 6.803 7.199 -0.396 RESID 62 (S): N 115.283 115.283 114.947 0.336 RESID 62 (S): HA 5.415 5.415 5.042 0.373 RESID 62 (S): C 172.742 172.742 173.622 -0.880 RESID 62 (S): CA 57.782 57.782 56.857 0.925 RESID 62 (S): CB 68.090 68.090 65.986 2.104 RESID 62 (S): H 8.545 8.545 8.156 0.389 RESID 63 (L): N 120.955 120.955 122.541 -1.586 RESID 63 (L): HA 4.320 4.320 4.729 -0.409 RESID 63 (L): C 175.455 175.455 176.518 -1.063 RESID 63 (L): CA 55.175 55.175 53.560 1.615 RESID 63 (L): CB 48.522 48.522 43.811 4.711 RESID 63 (L): H 8.641 8.641 8.128 0.513 RESID 64 (R): N 125.221 125.221 115.820 9.401 RESID 64 (R): HA 4.725 4.725 4.727 -0.002 RESID 64 (R): C 176.629 176.629 175.781 0.848 RESID 64 (R): CA 55.584 55.584 55.252 0.332 RESID 64 (R): CB 31.603 31.603 30.505 1.099 RESID 64 (R): H 8.289 8.289 8.545 -0.256 RESID 65 (G): N 112.442 112.442 108.650 3.792 RESID 65 (G): C 172.784 172.784 173.465 -0.681 RESID 65 (G): CA 45.566 45.566 44.260 1.306 RESID 65 (G): H 8.540 8.540 7.554 0.986 RESID 66 (H): N 117.440 117.440 119.256 -1.816 RESID 66 (H): HA 4.984 4.984 5.076 -0.092 RESID 66 (H): C 174.571 174.571 175.276 -0.705 RESID 66 (H): CA 57.791 57.791 53.767 4.024 RESID 66 (H): CB 35.851 35.851 28.891 6.960 RESID 66 (H): H 6.699 6.699 8.044 -1.345 RESID 67 (V): N 124.082 124.082 120.207 3.875 RESID 67 (V): HA 4.080 4.080 4.137 -0.057 RESID 67 (V): C 175.991 175.991 176.227 -0.236 RESID 67 (V): CA 62.350 62.350 62.155 0.195 RESID 67 (V): CB 32.894 32.894 32.228 0.666 RESID 67 (V): H 9.347 9.347 8.258 1.089 RESID 68 (V): N 119.330 119.330 122.253 -2.923 RESID 68 (V): HA 4.983 4.983 4.498 0.485 RESID 68 (V): C 176.940 176.940 176.803 0.137 RESID 68 (V): CA 60.095 60.095 62.038 -1.943 RESID 68 (V): CB 35.866 35.866 30.714 5.152 RESID 68 (V): H 9.187 9.187 8.265 0.922 RESID 69 (G): N 108.799 108.799 110.116 -1.317 RESID 69 (G): C 176.080 176.080 175.720 0.360 RESID 69 (G): CA 47.754 47.754 46.996 0.758 RESID 69 (G): H 9.160 9.160 8.238 0.922 RESID 70 (L): N 115.170 115.170 120.599 -5.429 RESID 70 (L): HA 4.096 4.096 4.353 -0.257 RESID 70 (L): C 180.919 180.919 178.535 2.384 RESID 70 (L): CA 58.104 58.104 56.334 1.770 RESID 70 (L): CB 41.908 41.908 41.501 0.408 RESID 70 (L): H 6.761 6.761 7.854 -1.093 RESID 71 (R): N 114.239 114.239 115.555 -1.316 RESID 71 (R): HA 3.749 3.749 4.078 -0.329 RESID 71 (R): C 177.953 177.953 177.546 0.407 RESID 71 (R): CA 58.113 58.113 57.118 0.995 RESID 71 (R): CB 30.068 30.068 29.112 0.956 RESID 71 (R): H 8.167 8.167 7.490 0.677 RESID 72 (Y): N 119.348 119.348 121.488 -2.140 RESID 72 (Y): HA 3.815 3.815 3.957 -0.142 RESID 72 (Y): C 174.749 174.749 176.117 -1.368 RESID 72 (Y): CA 58.814 58.814 61.469 -2.655 RESID 72 (Y): CB 37.817 37.817 38.556 -0.738 RESID 72 (Y): H 7.333 7.333 7.873 -0.540 RESID 73 (Y): N 117.827 117.827 113.678 4.149 RESID 73 (Y): HA 3.769 3.769 4.606 -0.837 RESID 73 (Y): C 176.716 176.716 176.891 -0.175 RESID 73 (Y): CA 57.384 57.384 59.813 -2.429 RESID 73 (Y): H 6.986 6.986 8.726 -1.740 RESID 74 (T): N 108.253 108.253 108.315 -0.062 RESID 74 (T): HA 4.339 4.339 4.457 -0.118 RESID 74 (T): C 177.109 177.109 175.756 1.353 RESID 74 (T): CA 61.869 61.869 61.966 -0.097 RESID 74 (T): CB 70.817 70.817 71.605 -0.788 RESID 74 (T): H 8.350 8.350 8.102 0.248 RESID 75 (G): N 111.655 111.655 109.903 1.752 RESID 75 (G): C 173.903 173.903 174.467 -0.564 RESID 75 (G): CA 47.066 47.066 45.272 1.794 RESID 75 (G): H 7.589 7.589 8.197 -0.608 RESID 76 (V): N 122.677 122.677 117.420 5.257 RESID 76 (V): HA 4.159 4.159 4.066 0.093 RESID 76 (V): C 176.771 176.771 175.365 1.406 RESID 76 (V): CA 61.795 61.795 62.352 -0.557 RESID 76 (V): CB 35.413 35.413 32.576 2.837 RESID 76 (V): H 7.683 7.683 7.279 0.404 RESID 77 (V): N 123.680 123.680 119.228 4.452 RESID 77 (V): HA 4.057 4.057 4.444 -0.387 RESID 77 (V): C 173.920 173.920 174.506 -0.586 RESID 77 (V): CA 61.073 61.073 59.005 2.068 RESID 77 (V): CB 36.582 36.582 34.236 2.346 RESID 77 (V): H 8.470 8.470 7.734 0.736 RESID 78 (N): N 121.071 121.071 119.087 1.984 RESID 78 (N): HA 4.510 4.510 4.686 -0.176 RESID 78 (N): C 174.637 174.637 176.466 -1.829 RESID 78 (N): CA 52.136 52.136 53.116 -0.980 RESID 78 (N): CB 42.117 42.117 39.935 2.182 RESID 78 (N): H 7.519 7.519 8.433 -0.914 RESID 79 (N): N 117.674 117.674 120.153 -2.479 RESID 79 (N): HA 3.785 3.785 4.350 -0.565 RESID 79 (N): C 177.430 177.430 174.654 2.776 RESID 79 (N): CA 55.865 55.865 55.959 -0.094 RESID 79 (N): CB 39.073 39.073 38.697 0.377 RESID 79 (N): H 8.069 8.069 8.842 -0.773 RESID 80 (N): N 117.097 117.097 116.718 0.379 RESID 80 (N): HA 3.835 3.835 5.070 -1.235 RESID 80 (N): C 174.497 174.497 174.644 -0.147 RESID 80 (N): CA 55.890 55.890 52.277 3.613 RESID 80 (N): CB 38.364 38.364 38.494 -0.130 RESID 80 (N): H 8.810 8.810 8.072 0.738 RESID 81 (E): N 120.093 120.093 122.610 -2.517 RESID 81 (E): HA 4.056 4.056 4.266 -0.210 RESID 81 (E): C 176.013 176.013 175.426 0.587 RESID 81 (E): CA 56.903 56.903 56.563 0.340 RESID 81 (E): CB 33.459 33.459 30.739 2.720 RESID 81 (E): H 7.224 7.224 7.761 -0.537 RESID 82 (M): N 121.855 121.855 122.707 -0.852 RESID 82 (M): HA 4.633 4.633 4.766 -0.133 RESID 82 (M): C 176.181 176.181 175.374 0.807 RESID 82 (M): CA 56.515 56.515 54.414 2.101 RESID 82 (M): CB 34.397 34.397 33.348 1.049 RESID 82 (M): H 7.834 7.834 8.466 -0.632 RESID 83 (V): N 112.666 112.666 117.229 -4.563 RESID 83 (V): HA 4.241 4.241 4.879 -0.638 RESID 83 (V): C 174.847 174.847 173.722 1.125 RESID 83 (V): CA 59.792 59.792 58.957 0.835 RESID 83 (V): CB 34.747 34.747 35.965 -1.218 RESID 83 (V): H 7.395 7.395 8.422 -1.027 RESID 84 (A): N 124.024 124.024 121.650 2.374 RESID 84 (A): HA 4.393 4.393 4.747 -0.354 RESID 84 (A): C 176.681 176.681 175.979 0.702 RESID 84 (A): CA 51.363 51.363 50.521 0.842 RESID 84 (A): CB 22.694 22.694 21.400 1.294 RESID 84 (A): H 8.571 8.571 8.287 0.284 RESID 85 (L): N 122.948 122.948 125.586 -2.638 RESID 85 (L): HA 4.695 4.695 4.263 0.432 RESID 85 (L): C 177.702 177.702 176.019 1.683 RESID 85 (L): CA 54.511 54.511 55.386 -0.875 RESID 85 (L): CB 43.062 43.062 40.815 2.247 RESID 85 (L): H 8.109 8.109 8.790 -0.681 RESID 86 (Q): N 124.316 124.316 124.704 -0.388 RESID 86 (Q): HA 4.345 4.345 4.559 -0.214 RESID 86 (Q): C 176.050 176.050 175.407 0.643 RESID 86 (Q): CA 55.028 55.028 54.387 0.641 RESID 86 (Q): CB 33.859 33.859 31.883 1.976 RESID 86 (Q): H 8.483 8.483 8.043 0.440 RESID 87 (R): N 130.047 130.047 123.063 6.984 RESID 87 (R): C 177.068 177.068 176.668 0.400 RESID 87 (R): CB 30.030 30.030 30.342 -0.312 RESID 87 (R): H 9.130 9.130 8.080 1.050 RESID 88 (D): N 119.223 119.223 120.004 -0.781 RESID 88 (D): HA 4.908 4.908 4.564 0.344 RESID 88 (D): CA 51.677 51.677 53.928 -2.251 RESID 88 (D): CB 43.123 43.123 40.897 2.226 RESID 88 (D): H 7.849 7.849 8.450 -0.601 RESID 89 (P): HA 4.579 4.579 4.357 0.222 RESID 89 (P): C 177.589 177.589 176.544 1.045 RESID 89 (P): CA 64.305 64.305 63.938 0.367 RESID 89 (P): CB 33.195 33.195 32.628 0.567 RESID 90 (N): N 116.029 116.029 114.939 1.090 RESID 90 (N): HA 4.446 4.446 4.708 -0.262 RESID 90 (N): C 175.263 175.263 174.077 1.186 RESID 90 (N): CA 53.252 53.252 53.371 -0.119 RESID 90 (N): CB 39.789 39.789 39.780 0.009 RESID 90 (N): H 7.583 7.583 8.334 -0.751 RESID 91 (N): N 125.053 125.053 121.083 3.970 RESID 91 (N): HA 4.296 4.296 5.193 -0.897 RESID 91 (N): CA 53.608 53.608 50.817 2.791 RESID 91 (N): CB 40.183 40.183 39.287 0.896 RESID 91 (N): H 7.068 7.068 8.358 -1.290 RESID 92 (P): HA 3.773 3.773 4.210 -0.437 RESID 92 (P): C 177.564 177.564 176.924 0.640 RESID 92 (P): CA 64.860 64.860 64.741 0.119 RESID 92 (P): CB 32.377 32.377 32.017 0.360 RESID 93 (Y): N 117.807 117.807 116.639 1.168 RESID 93 (Y): HA 3.776 3.776 4.515 -0.739 RESID 93 (Y): C 176.938 176.938 176.545 0.393 RESID 93 (Y): CA 59.903 59.903 58.931 0.972 RESID 93 (Y): CB 39.108 39.108 38.707 0.401 RESID 93 (Y): H 7.920 7.920 8.014 -0.094 RESID 94 (D): N 118.032 118.032 119.588 -1.556 RESID 94 (D): HA 4.189 4.189 4.827 -0.638 RESID 94 (D): C 176.160 176.160 176.549 -0.389 RESID 94 (D): CA 54.581 54.581 54.086 0.495 RESID 94 (D): CB 43.096 43.096 39.291 3.805 RESID 94 (D): H 6.995 6.995 8.448 -1.453 RESID 95 (K): N 127.518 127.518 120.615 6.903 RESID 95 (K): HA 3.945 3.945 4.001 -0.056 RESID 95 (K): C 178.263 178.263 177.138 1.125 RESID 95 (K): CA 59.082 59.082 58.977 0.105 RESID 95 (K): CB 32.387 32.387 32.414 -0.027 RESID 95 (K): H 8.470 8.470 7.568 0.902 RESID 96 (N): N 119.054 119.054 115.251 3.803 RESID 96 (N): HA 4.052 4.052 4.576 -0.524 RESID 96 (N): C 173.562 173.562 174.566 -1.004 RESID 96 (N): CA 54.105 54.105 52.942 1.163 RESID 96 (N): CB 39.195 39.195 38.188 1.006 RESID 96 (N): H 7.986 7.986 8.283 -0.297 RESID 97 (A): N 117.654 117.654 122.989 -5.335 RESID 97 (A): HA 3.356 3.356 4.231 -0.875 RESID 97 (A): CA 54.662 54.662 51.853 2.809 RESID 97 (A): CB 20.741 20.741 18.952 1.789 RESID 97 (A): H 6.777 6.777 7.205 -0.428 RESID 98 (I): N 125.202 125.202 125.674 -0.472 RESID 98 (I): HA 3.990 3.990 4.131 -0.141 RESID 98 (I): C 176.276 176.276 174.713 1.563 RESID 98 (I): CA 62.549 62.549 61.031 1.518 RESID 98 (I): CB 42.934 42.934 38.281 4.654 RESID 98 (I): H 8.960 8.960 7.814 1.146 RESID 99 (K): N 127.266 127.266 128.872 -1.606 RESID 99 (K): HA 3.841 3.841 4.625 -0.784 RESID 99 (K): C 175.982 175.982 175.175 0.807 RESID 99 (K): CA 57.388 57.388 54.852 2.536 RESID 99 (K): CB 35.213 35.213 34.561 0.652 RESID 99 (K): H 8.929 8.929 8.627 0.302 RESID 100 (V): N 120.680 120.680 128.216 -7.536 RESID 100 (V): HA 4.158 4.158 4.545 -0.387 RESID 100 (V): C 174.786 174.786 175.088 -0.302 RESID 100 (V): CA 61.814 61.814 61.134 0.680 RESID 100 (V): H 7.363 7.363 8.231 -0.868 RESID 101 (N): N 127.192 127.192 126.966 0.226 RESID 101 (N): HA 5.074 5.074 5.471 -0.397 RESID 101 (N): C 175.753 175.753 175.145 0.608 RESID 101 (N): CA 51.448 51.448 51.232 0.216 RESID 101 (N): CB 42.130 42.130 41.077 1.053 RESID 101 (N): H 8.997 8.997 8.621 0.376 RESID 102 (N): N 118.027 118.027 122.025 -3.998 RESID 102 (N): HA 4.561 4.561 4.965 -0.404 RESID 102 (N): C 178.869 178.869 177.312 1.557 RESID 102 (N): CA 51.909 51.909 52.185 -0.276 RESID 102 (N): CB 40.117 40.117 39.845 0.272 RESID 102 (N): H 8.255 8.255 8.477 -0.222 RESID 103 (V): N 118.129 118.129 115.104 3.025 RESID 103 (V): HA 3.511 3.511 3.833 -0.322 RESID 103 (V): C 176.966 176.966 176.717 0.249 RESID 103 (V): CA 65.684 65.684 64.980 0.704 RESID 103 (V): CB 32.615 32.615 31.408 1.207 RESID 103 (V): H 8.851 8.851 7.963 0.888 RESID 104 (N): N 117.864 117.864 118.749 -0.885 RESID 104 (N): HA 4.495 4.495 4.623 -0.128 RESID 104 (N): C 176.162 176.162 176.014 0.148 RESID 104 (N): CA 54.139 54.139 54.028 0.112 RESID 104 (N): CB 40.167 40.167 39.123 1.044 RESID 104 (N): H 7.146 7.146 8.156 -1.010 RESID 105 (G): N 108.029 108.029 107.856 0.173 RESID 105 (G): C 174.349 174.349 173.332 1.017 RESID 105 (G): CA 46.019 46.019 44.710 1.309 RESID 105 (G): H 7.867 7.867 7.992 -0.125 RESID 106 (N): N 119.971 119.971 119.533 0.438 RESID 106 (N): HA 4.462 4.462 5.000 -0.538 RESID 106 (N): C 175.720 175.720 174.465 1.255 RESID 106 (N): CA 53.233 53.233 52.141 1.093 RESID 106 (N): CB 40.755 40.755 40.969 -0.214 RESID 106 (N): H 7.658 7.658 8.726 -1.068 RESID 107 (Q): N 127.295 127.295 124.095 3.200 RESID 107 (Q): HA 4.348 4.348 4.509 -0.161 RESID 107 (Q): C 176.582 176.582 175.395 1.187 RESID 107 (Q): CA 59.013 59.013 55.684 3.329 RESID 107 (Q): H 8.649 8.649 8.854 -0.205 RESID 108 (V): N 126.515 126.515 115.805 10.710 RESID 108 (V): HA 3.583 3.583 4.239 -0.656 RESID 108 (V): C 175.869 175.869 175.984 -0.115 RESID 108 (V): CA 63.154 63.154 62.904 0.250 RESID 108 (V): CB 35.043 35.043 32.379 2.664 RESID 108 (V): H 9.197 9.197 7.647 1.550 RESID 109 (G): N 101.297 101.297 105.470 -4.173 RESID 109 (G): C 173.935 173.935 172.508 1.427 RESID 109 (G): CA 46.807 46.807 43.611 3.196 RESID 109 (G): H 6.612 6.612 7.863 -1.251 RESID 110 (H): N 124.572 124.572 120.061 4.511 RESID 110 (H): HA 5.064 5.064 4.845 0.219 RESID 110 (H): C 175.634 175.634 173.411 2.223 RESID 110 (H): CA 58.135 58.135 56.306 1.829 RESID 110 (H): CB 34.416 34.416 32.835 1.581 RESID 110 (H): H 8.994 8.994 8.354 0.640 RESID 111 (L): N 120.339 120.339 127.212 -6.873 RESID 111 (L): HA 3.913 3.913 4.296 -0.383 RESID 111 (L): C 177.827 177.827 176.741 1.086 RESID 111 (L): CA 56.961 56.961 54.628 2.333 RESID 111 (L): CB 44.168 44.168 42.547 1.621 RESID 111 (L): H 8.254 8.254 8.083 0.171 RESID 112 (K): N 123.707 123.707 122.114 1.593 RESID 112 (K): HA 3.965 3.965 4.232 -0.267 RESID 112 (K): C 177.859 177.859 177.332 0.527 RESID 112 (K): CA 58.483 58.483 56.641 1.843 RESID 112 (K): CB 35.050 35.050 33.184 1.865 RESID 112 (K): H 7.769 7.769 8.338 -0.569 RESID 113 (K): N 128.398 128.398 123.847 4.551 RESID 113 (K): HA 3.652 3.652 4.053 -0.401 RESID 113 (K): C 179.448 179.448 178.662 0.786 RESID 113 (K): CA 62.054 62.054 59.092 2.962 RESID 113 (K): CB 32.900 32.900 31.915 0.985 RESID 113 (K): H 9.618 9.618 8.804 0.814 RESID 114 (E): N 122.800 122.800 118.465 4.335 RESID 114 (E): HA 3.895 3.895 3.790 0.105 RESID 114 (E): C 179.646 179.646 178.051 1.595 RESID 114 (E): CA 61.868 61.868 58.712 3.156 RESID 114 (E): CB 29.505 29.505 29.055 0.450 RESID 114 (E): H 9.504 9.504 8.368 1.136 RESID 115 (L): N 120.459 120.459 118.711 1.748 RESID 115 (L): HA 3.840 3.840 4.470 -0.630 RESID 115 (L): C 180.220 180.220 178.901 1.319 RESID 115 (L): CA 57.391 57.391 55.847 1.544 RESID 115 (L): CB 42.800 42.800 41.282 1.518 RESID 115 (L): H 6.999 6.999 7.490 -0.491 RESID 116 (A): N 124.933 124.933 121.861 3.072 RESID 116 (A): HA 3.564 3.564 3.858 -0.294 RESID 116 (A): C 179.793 179.793 179.408 0.385 RESID 116 (A): CA 56.887 56.887 54.897 1.990 RESID 116 (A): CB 18.256 18.256 18.158 0.098 RESID 116 (A): H 8.268 8.268 8.611 -0.343 RESID 117 (G): N 102.618 102.618 105.335 -2.717 RESID 117 (G): C 179.378 179.378 175.157 4.221 RESID 117 (G): CA 47.648 47.648 46.468 1.180 RESID 117 (G): H 7.850 7.850 7.881 -0.031 RESID 118 (A): N 121.834 121.834 123.863 -2.029 RESID 118 (A): HA 3.347 3.347 4.146 -0.799 RESID 118 (A): C 175.710 175.710 179.990 -4.280 RESID 118 (A): CA 53.830 53.830 54.295 -0.466 RESID 118 (A): CB 21.351 21.351 18.588 2.763 RESID 118 (A): H 6.711 6.711 7.312 -0.601 RESID 119 (L): N 115.513 115.513 118.896 -3.383 RESID 119 (L): HA 3.689 3.689 4.195 -0.506 RESID 119 (L): C 179.403 179.403 178.893 0.510 RESID 119 (L): CA 57.867 57.867 56.224 1.643 RESID 119 (L): CB 43.403 43.403 40.168 3.235 RESID 119 (L): H 7.751 7.751 7.782 -0.031 RESID 120 (A): N 126.169 126.169 122.416 3.753 RESID 120 (A): HA 3.396 3.396 3.902 -0.506 RESID 120 (A): C 180.028 180.028 179.400 0.628 RESID 120 (A): CA 58.470 58.470 54.886 3.584 RESID 120 (A): CB 17.311 17.311 17.987 -0.676 RESID 120 (A): H 8.677 8.677 8.120 0.557 RESID 121 (Y): N 117.202 117.202 117.385 -0.183 RESID 121 (Y): HA 3.804 3.804 4.252 -0.448 RESID 121 (Y): C 179.190 179.190 178.404 0.786 RESID 121 (Y): CA 62.446 62.446 60.776 1.670 RESID 121 (Y): CB 41.175 41.175 37.502 3.672 RESID 121 (Y): H 7.814 7.814 7.117 0.697 RESID 122 (I): N 118.376 118.376 120.039 -1.663 RESID 122 (I): HA 3.221 3.221 3.735 -0.514 RESID 122 (I): C 179.567 179.567 177.726 1.841 RESID 122 (I): CA 65.709 65.709 64.546 1.163 RESID 122 (I): CB 39.364 39.364 37.974 1.390 RESID 122 (I): H 6.700 6.700 7.577 -0.876 RESID 123 (M): N 118.715 118.715 119.664 -0.949 RESID 123 (M): HA 3.930 3.930 4.131 -0.201 RESID 123 (M): CA 60.578 60.578 59.063 1.515 RESID 123 (M): H 7.875 7.875 8.218 -0.343 RESID 124 (D): N 122.640 122.640 120.998 1.642 RESID 124 (D): HA 4.024 4.024 4.355 -0.331 RESID 124 (D): C 178.465 178.465 178.421 0.044 RESID 124 (D): CA 58.125 58.125 57.761 0.364 RESID 124 (D): CB 40.239 40.239 40.951 -0.712 RESID 124 (D): H 8.982 8.982 8.404 0.578 RESID 125 (N): N 114.175 114.175 116.392 -2.217 RESID 125 (N): HA 4.355 4.355 4.642 -0.287 RESID 125 (N): C 178.251 178.251 175.593 2.658 RESID 125 (N): CA 54.217 54.217 53.828 0.390 RESID 125 (N): CB 39.514 39.514 38.618 0.896 RESID 125 (N): H 6.852 6.852 7.940 -1.088 RESID 126 (K): N 117.400 117.400 114.847 2.553 RESID 126 (K): HA 3.637 3.637 3.960 -0.323 RESID 126 (K): C 173.105 173.105 176.212 -3.107 RESID 126 (K): CA 58.019 58.019 57.043 0.976 RESID 126 (K): CB 29.937 29.937 29.317 0.620 RESID 126 (K): H 7.470 7.470 7.747 -0.277 RESID 127 (L): N 116.607 116.607 117.629 -1.022 RESID 127 (L): HA 3.888 3.888 4.012 -0.124 RESID 127 (L): C 177.241 177.241 176.442 0.799 RESID 127 (L): CA 57.037 57.037 57.750 -0.713 RESID 127 (L): CB 44.944 44.944 42.344 2.600 RESID 127 (L): H 8.129 8.129 8.018 0.111 RESID 128 (A): N 116.230 116.230 115.347 0.883 RESID 128 (A): HA 4.556 4.556 4.793 -0.237 RESID 128 (A): C 177.739 177.739 176.186 1.553 RESID 128 (A): CA 51.924 51.924 50.416 1.508 RESID 128 (A): CB 23.349 23.349 21.864 1.485 RESID 128 (A): H 6.989 6.989 7.537 -0.548 RESID 129 (Q): N 122.261 122.261 122.058 0.203 RESID 129 (Q): HA 4.193 4.193 4.532 -0.339 RESID 129 (Q): C 176.405 176.405 175.341 1.064 RESID 129 (Q): CA 56.131 56.131 54.724 1.407 RESID 129 (Q): CB 31.112 31.112 29.157 1.955 RESID 129 (Q): H 9.297 9.297 8.549 0.748 RESID 130 (I): N 124.990 124.990 127.658 -2.668 RESID 130 (I): HA 4.389 4.389 4.612 -0.223 RESID 130 (I): C 175.622 175.622 175.730 -0.108 RESID 130 (I): CA 61.128 61.128 60.385 0.743 RESID 130 (I): CB 40.502 40.502 37.075 3.427 RESID 130 (I): H 8.241 8.241 8.767 -0.526 RESID 131 (E): N 127.920 127.920 128.615 -0.695 RESID 131 (E): HA 4.459 4.459 4.409 0.050 RESID 131 (E): C 176.434 176.434 176.032 0.402 RESID 131 (E): CA 55.043 55.043 56.270 -1.227 RESID 131 (E): H 8.550 8.550 8.535 0.015 RESID 132 (G): N 110.782 110.782 107.928 2.854 RESID 132 (G): C 176.678 176.678 172.410 4.268 RESID 132 (G): CA 45.486 45.486 45.063 0.423 RESID 132 (G): H 8.803 8.803 8.063 0.740 RESID 133 (V): N 122.743 122.743 124.427 -1.684 RESID 133 (V): HA 4.458 4.458 4.881 -0.423 RESID 133 (V): C 171.962 171.962 173.946 -1.984 RESID 133 (V): CA 60.701 60.701 62.053 -1.352 RESID 133 (V): CB 37.576 37.576 37.012 0.564 RESID 133 (V): H 8.218 8.218 9.067 -0.849 RESID 134 (V): N 129.436 129.436 126.564 2.872 RESID 134 (V): HA 4.246 4.246 4.703 -0.457 RESID 134 (V): C 175.045 175.045 173.966 1.079 RESID 134 (V): CA 60.410 60.410 58.220 2.190 RESID 134 (V): H 7.724 7.724 8.636 -0.912 RESID 135 (P): HA 4.009 4.009 4.708 -0.699 RESID 135 (P): CA 64.896 64.896 64.194 0.702 RESID 135 (P): CB 32.700 32.700 31.693 1.007 RESID 136 (F): N 114.326 114.326 119.293 -4.967 RESID 136 (F): HA 4.151 4.151 4.336 -0.185 RESID 136 (F): C 176.141 176.141 176.418 -0.277 RESID 136 (F): CA 56.884 56.884 58.729 -1.845 RESID 136 (F): CB 39.774 39.774 39.414 0.360 RESID 136 (F): H 6.836 6.836 7.948 -1.112 RESID 137 (G): N 104.766 104.766 106.587 -1.821 RESID 137 (G): C 174.293 174.293 173.886 0.407 RESID 137 (G): CA 46.785 46.785 45.404 1.381 RESID 137 (G): H 8.246 8.246 7.866 0.380 RESID 138 (A): N 121.881 121.881 119.719 2.162 RESID 138 (A): HA 3.781 3.781 4.152 -0.371 RESID 138 (A): C 176.160 176.160 177.151 -0.991 RESID 138 (A): CA 54.910 54.910 52.753 2.157 RESID 138 (A): CB 19.327 19.327 17.230 2.097 RESID 138 (A): H 8.006 8.006 8.241 -0.235 RESID 139 (N): N 113.333 113.333 115.405 -2.072 RESID 139 (N): HA 4.453 4.453 4.394 0.059 RESID 139 (N): C 178.321 178.321 174.848 3.473 RESID 139 (N): CA 53.258 53.258 54.992 -1.734 RESID 139 (N): CB 39.189 39.189 38.486 0.703 RESID 139 (N): H 7.816 7.816 7.719 0.097 RESID 140 (N): N 122.304 122.304 117.420 4.884 RESID 140 (N): HA 4.091 4.091 5.041 -0.950 RESID 140 (N): C 176.004 176.004 174.610 1.394 RESID 140 (N): CA 54.250 54.250 52.438 1.812 RESID 140 (N): CB 40.114 40.114 40.429 -0.315 RESID 140 (N): H 7.583 7.583 8.244 -0.661 RESID 141 (A): N 121.529 121.529 125.457 -3.928 RESID 141 (A): HA 3.629 3.629 4.158 -0.529 RESID 141 (A): C 175.797 175.797 177.155 -1.358 RESID 141 (A): CA 54.391 54.391 52.954 1.437 RESID 141 (A): CB 20.390 20.390 18.878 1.512 RESID 141 (A): H 7.986 7.986 8.363 -0.377 RESID 142 (F): N 113.439 113.439 117.353 -3.914 RESID 142 (F): C 178.900 178.900 175.604 3.296 RESID 142 (F): CB 42.402 42.402 39.273 3.129 RESID 142 (F): H 8.092 8.092 7.370 0.722 RESID 143 (T): N 114.555 114.555 116.808 -2.253 RESID 143 (T): HA 5.039 5.039 4.577 0.462 RESID 143 (T): C 177.259 177.259 174.272 2.987 RESID 143 (T): CA 61.022 61.022 63.612 -2.590 RESID 143 (T): H 7.856 7.856 8.405 -0.549 RESID 144 (M): N 123.225 123.225 124.970 -1.745 RESID 144 (M): HA 4.861 4.861 4.896 -0.035 RESID 144 (M): C 173.150 173.150 173.310 -0.160 RESID 144 (M): CA 53.809 53.809 52.191 1.618 RESID 144 (M): CB 37.419 37.419 34.276 3.143 RESID 144 (M): H 8.720 8.720 8.323 0.397 RESID 145 (P): HA 4.257 4.257 4.535 -0.278 RESID 145 (P): CA 63.520 63.520 63.040 0.480 RESID 145 (P): CB 33.585 33.585 31.547 2.038 RESID 146 (L): N 117.009 117.009 124.639 -7.630 RESID 146 (L): HA 4.333 4.333 4.728 -0.395 RESID 146 (L): C 174.470 174.470 175.142 -0.672 RESID 146 (L): CA 54.218 54.218 53.426 0.791 RESID 146 (L): CB 47.198 47.198 45.796 1.402 RESID 146 (L): H 7.300 7.300 8.641 -1.341 RESID 147 (H): N 128.727 128.727 125.783 2.944 RESID 147 (H): HA 4.703 4.703 5.013 -0.310 RESID 147 (H): C 175.525 175.525 174.613 0.912 RESID 147 (H): CA 56.550 56.550 54.525 2.025 RESID 147 (H): CB 33.193 33.193 30.410 2.783 RESID 147 (H): H 9.005 9.005 8.418 0.587 RESID 148 (M): N 127.504 127.504 124.125 3.379 RESID 148 (M): HA 5.093 5.093 5.088 0.005 RESID 148 (M): C 176.063 176.063 176.354 -0.291 RESID 148 (M): CA 55.102 55.102 53.971 1.131 RESID 148 (M): CB 37.754 37.754 34.596 3.158 RESID 148 (M): H 8.577 8.577 8.193 0.384 RESID 149 (T): N 117.214 117.214 116.647 0.567 RESID 149 (T): HA 4.442 4.442 4.684 -0.242 RESID 149 (T): C 175.611 175.611 173.029 2.582 RESID 149 (T): CA 62.210 62.210 62.309 -0.100 RESID 149 (T): CB 71.462 71.462 71.366 0.096 RESID 149 (T): H 8.562 8.562 8.481 0.081 RESID 150 (F): N 123.446 123.446 125.665 -2.219 RESID 150 (F): HA 4.763 4.763 4.880 -0.117 RESID 150 (F): C 173.281 173.281 174.334 -1.053 RESID 150 (F): CA 57.166 57.166 56.767 0.399 RESID 150 (F): CB 43.215 43.215 40.590 2.625 RESID 150 (F): H 8.063 8.063 8.828 -0.765 RESID 151 (W): N 124.626 124.626 126.045 -1.419 RESID 151 (W): HA 4.737 4.737 5.350 -0.613 RESID 151 (W): C 174.581 174.581 175.335 -0.754 RESID 151 (W): CA 55.662 55.662 56.039 -0.377 RESID 151 (W): CB 33.560 33.560 32.250 1.310 RESID 151 (W): H 8.705 8.705 8.818 -0.113 RESID 152 (G): N 107.917 107.917 109.325 -1.408 RESID 152 (G): C 176.205 176.205 172.959 3.246 RESID 152 (G): CA 47.404 47.404 45.452 1.952 RESID 152 (G): H 8.056 8.056 9.121 -1.065 RESID 153 (K): N 121.060 121.060 120.616 0.444 RESID 153 (K): HA 4.399 4.399 4.661 -0.262 RESID 153 (K): C 172.347 172.347 177.955 -5.608 RESID 153 (K): CA 55.953 55.953 54.860 1.093 RESID 153 (K): CB 34.447 34.447 32.999 1.448 RESID 153 (K): H 8.806 8.806 8.163 0.643 RESID 154 (E): N 126.172 126.172 121.863 4.309 RESID 154 (E): HA 3.722 3.722 3.902 -0.180 RESID 154 (E): C 179.543 179.543 178.397 1.146 RESID 154 (E): CA 61.053 61.053 60.364 0.689 RESID 154 (E): CB 30.568 30.568 29.496 1.072 RESID 154 (E): H 9.110 9.110 9.009 0.101 RESID 155 (E): N 116.044 116.044 117.350 -1.306 RESID 155 (E): HA 3.939 3.939 3.975 -0.036 RESID 155 (E): C 179.288 179.288 177.955 1.333 RESID 155 (E): CA 59.609 59.609 58.939 0.670 RESID 155 (E): CB 29.862 29.862 29.007 0.855 RESID 155 (E): H 9.054 9.054 9.052 0.002 RESID 156 (N): N 117.975 117.975 118.087 -0.112 RESID 156 (N): HA 4.861 4.861 4.691 0.170 RESID 156 (N): C 177.764 177.764 177.258 0.506 RESID 156 (N): CA 53.787 53.787 55.482 -1.695 RESID 156 (N): CB 41.140 41.140 38.689 2.451 RESID 156 (N): H 8.049 8.049 7.644 0.405 RESID 157 (R): N 123.887 123.887 120.878 3.009 RESID 157 (R): HA 1.923 1.923 3.562 -1.639 RESID 157 (R): C 175.069 175.069 177.918 -2.849 RESID 157 (R): CA 61.298 61.298 60.108 1.190 RESID 157 (R): CB 32.175 32.175 29.899 2.276 RESID 157 (R): H 7.438 7.438 8.396 -0.958 RESID 158 (K): N 120.763 120.763 119.192 1.571 RESID 158 (K): HA 3.557 3.557 3.947 -0.390 RESID 158 (K): C 179.222 179.222 178.637 0.585 RESID 158 (K): CA 60.250 60.250 59.310 0.940 RESID 158 (K): CB 32.547 32.547 32.243 0.304 RESID 158 (K): H 8.281 8.281 7.576 0.705 RESID 159 (A): N 122.126 122.126 121.581 0.545 RESID 159 (A): HA 3.815 3.815 4.135 -0.320 RESID 159 (A): C 178.401 178.401 179.808 -1.407 RESID 159 (A): CA 55.847 55.847 54.646 1.201 RESID 159 (A): CB 19.474 19.474 18.175 1.299 RESID 159 (A): H 7.869 7.869 7.504 0.365 RESID 160 (V): N 118.843 118.843 119.725 -0.882 RESID 160 (V): HA 3.027 3.027 3.363 -0.336 RESID 160 (V): C 182.541 182.541 177.902 4.639 RESID 160 (V): CA 68.174 68.174 66.862 1.312 RESID 160 (V): CB 32.228 32.228 31.357 0.871 RESID 160 (V): H 7.400 7.400 8.119 -0.719 RESID 161 (S): N 115.825 115.825 115.168 0.657 RESID 161 (S): HA 3.494 3.494 3.739 -0.245 RESID 161 (S): C 177.700 177.700 176.357 1.343 RESID 161 (S): CA 63.517 63.517 62.276 1.241 RESID 161 (S): CB 63.530 63.530 62.578 0.952 RESID 161 (S): H 7.781 7.781 8.028 -0.247 RESID 162 (D): N 122.654 122.654 120.811 1.843 RESID 162 (D): HA 4.024 4.024 4.263 -0.239 RESID 162 (D): C 181.188 181.188 178.225 2.963 RESID 162 (D): CA 58.147 58.147 57.068 1.079 RESID 162 (D): CB 40.761 40.761 40.965 -0.204 RESID 162 (D): H 9.024 9.024 7.526 1.498 RESID 163 (Q): N 121.737 121.737 119.062 2.675 RESID 163 (Q): HA 3.917 3.917 4.163 -0.246 RESID 163 (Q): C 179.677 179.677 178.631 1.046 RESID 163 (Q): CA 58.897 58.897 58.469 0.428 RESID 163 (Q): CB 27.137 27.137 28.439 -1.302 RESID 163 (Q): H 7.306 7.306 7.762 -0.456 RESID 164 (L): N 118.164 118.164 119.192 -1.028 RESID 164 (L): HA 3.745 3.745 4.124 -0.379 RESID 164 (L): C 178.357 178.357 179.138 -0.781 RESID 164 (L): CA 59.308 59.308 57.525 1.783 RESID 164 (L): CB 41.517 41.517 41.665 -0.148 RESID 164 (L): H 7.537 7.537 7.905 -0.368 RESID 165 (K): N 122.529 122.529 118.299 4.230 RESID 165 (K): HA 3.908 3.908 4.115 -0.207 RESID 165 (K): C 180.698 180.698 178.585 2.113 RESID 165 (K): CA 60.571 60.571 58.501 2.070 RESID 165 (K): CB 33.353 33.353 32.054 1.299 RESID 165 (K): H 8.155 8.155 7.598 0.557 RESID 166 (K): N 121.075 121.075 118.734 2.341 RESID 166 (K): HA 3.667 3.667 3.993 -0.326 RESID 166 (K): C 181.334 181.334 178.500 2.834 RESID 166 (K): CA 59.706 59.706 58.903 0.803 RESID 166 (K): H 7.549 7.549 7.828 -0.279 RESID 167 (H): N 116.575 116.575 114.303 2.272 RESID 167 (H): HA 4.151 4.151 4.655 -0.504 RESID 167 (H): C 177.661 177.661 176.369 1.292 RESID 167 (H): CA 56.833 56.833 57.298 -0.465 RESID 167 (H): CB 33.847 33.847 30.606 3.241 RESID 167 (H): H 7.033 7.033 7.935 -0.902 RESID 168 (G): N 107.239 107.239 106.894 0.345 RESID 168 (G): C 174.754 174.754 174.240 0.514 RESID 168 (G): CA 46.379 46.379 45.740 0.638 RESID 168 (G): H 7.472 7.472 7.929 -0.457 RESID 169 (F): N 120.389 120.389 120.941 -0.552 RESID 169 (F): C 174.695 174.695 175.025 -0.330 RESID 169 (F): CB 42.999 42.999 38.778 4.221 RESID 169 (F): H 7.674 7.674 7.990 -0.316 RESID 170 (K): N 121.445 121.445 124.776 -3.331 RESID 170 (K): HA 4.070 4.070 4.693 -0.623 RESID 170 (K): C 174.927 174.927 174.493 0.434 RESID 170 (K): CA 56.553 56.553 55.186 1.367 RESID 170 (K): CB 35.661 35.661 35.722 -0.062 RESID 170 (K): H 8.062 8.062 8.393 -0.331 N HA C CA CB H RESID 52 (D): 1.982 -0.202 -0.315 -0.892 1.065 -0.366 RESID 53 (E): 4.326 -0.515 0.881 0.960 0.858 0.168 RESID 54 (E): 3.027 -0.458 0.031 0.724 -0.369 0.176 RESID 55 (V): 6.754 -0.290 2.090 1.264 2.511 0.377 RESID 56 (D): 4.308 -0.437 1.023 2.437 -1.084 0.291 RESID 57 (S): -2.272 -0.236 -0.068 -0.519 1.891 -0.854 RESID 58 (V): -0.826 -0.297 0.389 0.452 1.800 0.734 RESID 59 (L): 2.260 -1.374 3.061 0.973 -0.181 -0.414 RESID 60 (F): 0.752 0.297 1.359 -2.874 -1.930 0.683 RESID 61 (G): -1.007 ----- -0.539 0.944 ----- -0.396 RESID 62 (S): 0.336 0.373 -0.880 0.925 2.104 0.389 RESID 63 (L): -1.586 -0.409 -1.063 1.615 4.711 0.513 RESID 64 (R): 9.401 -0.002 0.848 0.332 1.099 -0.256 RESID 65 (G): 3.792 ----- -0.681 1.306 ----- 0.986 RESID 66 (H): -1.816 -0.092 -0.705 4.024 6.960 -1.345 RESID 67 (V): 3.875 -0.057 -0.236 0.195 0.666 1.089 RESID 68 (V): -2.923 0.485 0.137 -1.943 5.152 0.922 RESID 69 (G): -1.317 ----- 0.360 0.758 ----- 0.922 RESID 70 (L): -5.429 -0.257 2.384 1.770 0.408 -1.093 RESID 71 (R): -1.316 -0.329 0.407 0.995 0.956 0.677 RESID 72 (Y): -2.140 -0.142 -1.368 -2.655 -0.738 -0.540 RESID 73 (Y): 4.149 -0.837 -0.175 -2.429 ----- -1.740 RESID 74 (T): -0.062 -0.118 1.353 -0.097 -0.788 0.248 RESID 75 (G): 1.752 ----- -0.564 1.794 ----- -0.608 RESID 76 (V): 5.257 0.093 1.406 -0.557 2.837 0.404 RESID 77 (V): 4.452 -0.387 -0.586 2.068 2.346 0.736 RESID 78 (N): 1.984 -0.176 -1.829 -0.980 2.182 -0.914 RESID 79 (N): -2.479 -0.565 2.776 -0.094 0.377 -0.773 RESID 80 (N): 0.379 -1.235 -0.147 3.613 -0.130 0.738 RESID 81 (E): -2.517 -0.210 0.587 0.340 2.720 -0.537 RESID 82 (M): -0.852 -0.133 0.807 2.101 1.049 -0.632 RESID 83 (V): -4.563 -0.638 1.125 0.835 -1.218 -1.027 RESID 84 (A): 2.374 -0.354 0.702 0.842 1.294 0.284 RESID 85 (L): -2.638 0.432 1.683 -0.875 2.247 -0.681 RESID 86 (Q): -0.388 -0.214 0.643 0.641 1.976 0.440 RESID 87 (R): 6.984 ----- 0.400 ----- -0.312 1.050 RESID 88 (D): -0.781 0.344 ----- -2.251 2.226 -0.601 RESID 89 (P): ----- 0.222 1.045 0.367 0.567 ----- RESID 90 (N): 1.090 -0.262 1.186 -0.119 0.009 -0.751 RESID 91 (N): 3.970 -0.897 ----- 2.791 0.896 -1.290 RESID 92 (P): ----- -0.437 0.640 0.119 0.360 ----- RESID 93 (Y): 1.168 -0.739 0.393 0.972 0.401 -0.094 RESID 94 (D): -1.556 -0.638 -0.389 0.495 3.805 -1.453 RESID 95 (K): 6.903 -0.056 1.125 0.105 -0.027 0.902 RESID 96 (N): 3.803 -0.524 -1.004 1.163 1.006 -0.297 RESID 97 (A): -5.335 -0.875 ----- 2.809 1.789 -0.428 RESID 98 (I): -0.472 -0.141 1.563 1.518 4.654 1.146 RESID 99 (K): -1.606 -0.784 0.807 2.536 0.652 0.302 RESID 100 (V): -7.536 -0.387 -0.302 0.680 ----- -0.868 RESID 101 (N): 0.226 -0.397 0.608 0.216 1.053 0.376 RESID 102 (N): -3.998 -0.404 1.557 -0.276 0.272 -0.222 RESID 103 (V): 3.025 -0.322 0.249 0.704 1.207 0.888 RESID 104 (N): -0.885 -0.128 0.148 0.112 1.044 -1.010 RESID 105 (G): 0.173 ----- 1.017 1.309 ----- -0.125 RESID 106 (N): 0.438 -0.538 1.255 1.093 -0.214 -1.068 RESID 107 (Q): 3.200 -0.161 1.187 3.329 ----- -0.205 RESID 108 (V): 10.710 -0.656 -0.115 0.250 2.664 1.550 RESID 109 (G): -4.173 ----- 1.427 3.196 ----- -1.251 RESID 110 (H): 4.511 0.219 2.223 1.829 1.581 0.640 RESID 111 (L): -6.873 -0.383 1.086 2.333 1.621 0.171 RESID 112 (K): 1.593 -0.267 0.527 1.843 1.865 -0.569 RESID 113 (K): 4.551 -0.401 0.786 2.962 0.985 0.814 RESID 114 (E): 4.335 0.105 1.595 3.156 0.450 1.136 RESID 115 (L): 1.748 -0.630 1.319 1.544 1.518 -0.491 RESID 116 (A): 3.072 -0.294 0.385 1.990 0.098 -0.343 RESID 117 (G): -2.717 ----- 4.221 1.180 ----- -0.031 RESID 118 (A): -2.029 -0.799 -4.280 -0.466 2.763 -0.601 RESID 119 (L): -3.383 -0.506 0.510 1.643 3.235 -0.031 RESID 120 (A): 3.753 -0.506 0.628 3.584 -0.676 0.557 RESID 121 (Y): -0.183 -0.448 0.786 1.670 3.672 0.697 RESID 122 (I): -1.663 -0.514 1.841 1.163 1.390 -0.876 RESID 123 (M): -0.949 -0.201 ----- 1.515 ----- -0.343 RESID 124 (D): 1.642 -0.331 0.044 0.364 -0.712 0.578 RESID 125 (N): -2.217 -0.287 2.658 0.390 0.896 -1.088 RESID 126 (K): 2.553 -0.323 -3.107 0.976 0.620 -0.277 RESID 127 (L): -1.022 -0.124 0.799 -0.713 2.600 0.111 RESID 128 (A): 0.883 -0.237 1.553 1.508 1.485 -0.548 RESID 129 (Q): 0.203 -0.339 1.064 1.407 1.955 0.748 RESID 130 (I): -2.668 -0.223 -0.108 0.743 3.427 -0.526 RESID 131 (E): -0.695 0.050 0.402 -1.227 ----- 0.015 RESID 132 (G): 2.854 ----- 4.268 0.423 ----- 0.740 RESID 133 (V): -1.684 -0.423 -1.984 -1.352 0.564 -0.849 RESID 134 (V): 2.872 -0.457 1.079 2.190 ----- -0.912 RESID 135 (P): ----- -0.699 ----- 0.702 1.007 ----- RESID 136 (F): -4.967 -0.185 -0.277 -1.845 0.360 -1.112 RESID 137 (G): -1.821 ----- 0.407 1.381 ----- 0.380 RESID 138 (A): 2.162 -0.371 -0.991 2.157 2.097 -0.235 RESID 139 (N): -2.072 0.059 3.473 -1.734 0.703 0.097 RESID 140 (N): 4.884 -0.950 1.394 1.812 -0.315 -0.661 RESID 141 (A): -3.928 -0.529 -1.358 1.437 1.512 -0.377 RESID 142 (F): -3.914 ----- 3.296 ----- 3.129 0.722 RESID 143 (T): -2.253 0.462 2.987 -2.590 ----- -0.549 RESID 144 (M): -1.745 -0.035 -0.160 1.618 3.143 0.397 RESID 145 (P): ----- -0.278 ----- 0.480 2.038 ----- RESID 146 (L): -7.630 -0.395 -0.672 0.791 1.402 -1.341 RESID 147 (H): 2.944 -0.310 0.912 2.025 2.783 0.587 RESID 148 (M): 3.379 0.005 -0.291 1.131 3.158 0.384 RESID 149 (T): 0.567 -0.242 2.582 -0.100 0.096 0.081 RESID 150 (F): -2.219 -0.117 -1.053 0.399 2.625 -0.765 RESID 151 (W): -1.419 -0.613 -0.754 -0.377 1.310 -0.113 RESID 152 (G): -1.408 ----- 3.246 1.952 ----- -1.065 RESID 153 (K): 0.444 -0.262 -5.608 1.093 1.448 0.643 RESID 154 (E): 4.309 -0.180 1.146 0.689 1.072 0.101 RESID 155 (E): -1.306 -0.036 1.333 0.670 0.855 0.002 RESID 156 (N): -0.112 0.170 0.506 -1.695 2.451 0.405 RESID 157 (R): 3.009 -1.639 -2.849 1.190 2.276 -0.958 RESID 158 (K): 1.571 -0.390 0.585 0.940 0.304 0.705 RESID 159 (A): 0.545 -0.320 -1.407 1.201 1.299 0.365 RESID 160 (V): -0.882 -0.336 4.639 1.312 0.871 -0.719 RESID 161 (S): 0.657 -0.245 1.343 1.241 0.952 -0.247 RESID 162 (D): 1.843 -0.239 2.963 1.079 -0.204 1.498 RESID 163 (Q): 2.675 -0.246 1.046 0.428 -1.302 -0.456 RESID 164 (L): -1.028 -0.379 -0.781 1.783 -0.148 -0.368 RESID 165 (K): 4.230 -0.207 2.113 2.070 1.299 0.557 RESID 166 (K): 2.341 -0.326 2.834 0.803 ----- -0.279 RESID 167 (H): 2.272 -0.504 1.292 -0.465 3.241 -0.902 RESID 168 (G): 0.345 ----- 0.514 0.638 ----- -0.457 RESID 169 (F): -0.552 ----- -0.330 ----- 4.221 -0.316 RESID 170 (K): -3.331 -0.623 0.434 1.367 -0.062 -0.331 DATA CS_STAT_INFO N RMS: 3.315 ppm Count: 115 Average Difference: -0.421 +/- 3.303 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 128 Average Difference: 0.307 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.666 ppm Count: 114 Average Difference: -0.600 +/- 1.561 ppm DATA CS_STAT_INFO CA RMS: 1.578 ppm Count: 117 Average Difference: -0.782 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 2.011 ppm Count: 101 Average Difference: -1.359 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 115 Average Difference: 0.091 +/- 0.716 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.162 -0.030 RESID 51 (S): C 175.388 175.388 175.068 0.320 RESID 51 (S): CA 59.546 59.546 60.521 -0.975 RESID 51 (S): CB 64.627 64.627 63.315 1.312 RESID 52 (D): N 122.751 122.751 121.282 1.469 RESID 52 (D): HA 4.228 4.228 4.520 -0.292 RESID 52 (D): C 177.122 177.122 177.797 -0.675 RESID 52 (D): CA 55.747 55.747 56.542 -0.795 RESID 52 (D): CB 41.668 41.668 41.101 0.567 RESID 52 (D): H 8.271 8.271 8.323 -0.052 RESID 53 (E): N 120.650 120.650 117.418 3.232 RESID 53 (E): HA 3.915 3.915 4.356 -0.441 RESID 53 (E): C 177.380 177.380 177.818 -0.438 RESID 53 (E): CA 57.670 57.670 57.166 0.504 RESID 53 (E): CB 31.096 31.096 29.382 1.714 RESID 53 (E): H 7.911 7.911 7.896 0.015 RESID 54 (E): N 122.537 122.537 120.690 1.847 RESID 54 (E): HA 3.982 3.982 4.413 -0.431 RESID 54 (E): C 177.364 177.364 177.226 0.138 RESID 54 (E): CA 57.235 57.235 56.168 1.067 RESID 54 (E): CB 30.913 30.913 29.498 1.415 RESID 54 (E): H 7.938 7.938 7.761 0.177 RESID 55 (V): N 121.421 121.421 115.596 5.825 RESID 55 (V): HA 3.820 3.820 3.971 -0.151 RESID 55 (V): C 176.642 176.642 175.557 1.085 RESID 55 (V): CA 63.079 63.079 62.105 0.974 RESID 55 (V): CB 33.839 33.839 31.461 2.378 RESID 55 (V): H 7.773 7.773 7.602 0.171 RESID 56 (D): N 124.256 124.256 122.516 1.740 RESID 56 (D): HA 4.321 4.321 4.525 -0.204 RESID 56 (D): C 176.628 176.628 175.270 1.358 RESID 56 (D): CA 55.306 55.306 54.965 0.341 RESID 56 (D): CB 41.796 41.796 40.997 0.799 RESID 56 (D): H 8.109 8.109 8.097 0.012 RESID 57 (S): N 116.602 116.602 121.765 -5.163 RESID 57 (S): HA 4.171 4.171 4.937 -0.766 RESID 57 (S): C 174.493 174.493 174.151 0.342 RESID 57 (S): CA 59.127 59.127 57.584 1.543 RESID 57 (S): CB 65.240 65.240 64.447 0.793 RESID 57 (S): H 7.650 7.650 8.380 -0.730 RESID 58 (V): N 121.062 121.062 121.788 -0.726 RESID 58 (V): HA 4.343 4.343 4.552 -0.209 RESID 58 (V): C 175.102 175.102 174.848 0.254 RESID 58 (V): CA 60.699 60.699 59.953 0.746 RESID 58 (V): CB 35.738 35.738 33.990 1.748 RESID 58 (V): H 9.140 9.140 8.843 0.297 RESID 59 (L): N 124.289 124.289 126.071 -1.782 RESID 59 (L): HA 3.208 3.208 4.282 -1.074 RESID 59 (L): C 178.716 178.716 176.548 2.168 RESID 59 (L): CA 55.431 55.431 54.142 1.289 RESID 59 (L): CB 42.527 42.527 40.878 1.649 RESID 59 (L): H 7.899 7.899 8.243 -0.344 RESID 60 (F): N 127.867 127.867 128.505 -0.638 RESID 60 (F): HA 4.621 4.621 4.490 0.131 RESID 60 (F): C 177.138 177.138 174.997 2.141 RESID 60 (F): CA 55.668 55.668 58.779 -3.111 RESID 60 (F): CB 38.542 38.542 40.024 -1.482 RESID 60 (F): H 8.895 8.895 8.919 -0.024 RESID 61 (G): N 104.204 104.204 103.904 0.300 RESID 61 (G): C 171.354 171.354 171.808 -0.454 RESID 61 (G): CA 45.147 45.147 44.713 0.434 RESID 61 (G): H 6.803 6.803 7.408 -0.605 RESID 62 (S): N 115.283 115.283 114.421 0.862 RESID 62 (S): HA 5.415 5.415 4.948 0.467 RESID 62 (S): C 172.742 172.742 173.363 -0.621 RESID 62 (S): CA 57.782 57.782 56.943 0.839 RESID 62 (S): CB 68.090 68.090 66.232 1.858 RESID 62 (S): H 8.545 8.545 8.230 0.315 RESID 63 (L): N 120.955 120.955 122.193 -1.238 RESID 63 (L): HA 4.320 4.320 4.833 -0.513 RESID 63 (L): C 175.455 175.455 175.929 -0.474 RESID 63 (L): CA 55.175 55.175 53.318 1.857 RESID 63 (L): CB 48.522 48.522 44.246 4.276 RESID 63 (L): H 8.641 8.641 8.133 0.508 RESID 64 (R): N 125.221 125.221 117.186 8.035 RESID 64 (R): HA 4.725 4.725 5.415 -0.690 RESID 64 (R): C 176.629 176.629 175.273 1.356 RESID 64 (R): CA 55.584 55.584 54.289 1.295 RESID 64 (R): CB 31.603 31.603 33.900 -2.297 RESID 64 (R): H 8.289 8.289 8.343 -0.054 RESID 65 (G): N 112.442 112.442 108.003 4.439 RESID 65 (G): C 172.784 172.784 171.972 0.812 RESID 65 (G): CA 45.566 45.566 45.530 0.036 RESID 65 (G): H 8.540 8.540 7.975 0.565 RESID 66 (H): N 117.440 117.440 118.559 -1.119 RESID 66 (H): HA 4.984 4.984 5.160 -0.176 RESID 66 (H): C 174.571 174.571 174.495 0.076 RESID 66 (H): CA 57.791 57.791 55.585 2.206 RESID 66 (H): CB 35.851 35.851 32.410 3.441 RESID 66 (H): H 6.699 6.699 8.412 -1.713 RESID 67 (V): N 124.082 124.082 126.204 -2.122 RESID 67 (V): HA 4.080 4.080 4.019 0.061 RESID 67 (V): C 175.991 175.991 176.210 -0.219 RESID 67 (V): CA 62.350 62.350 62.266 0.084 RESID 67 (V): CB 32.894 32.894 32.013 0.881 RESID 67 (V): H 9.347 9.347 8.356 0.991 RESID 68 (V): N 119.330 119.330 124.041 -4.711 RESID 68 (V): HA 4.983 4.983 4.185 0.798 RESID 68 (V): C 176.940 176.940 176.871 0.069 RESID 68 (V): CA 60.095 60.095 62.886 -2.791 RESID 68 (V): CB 35.866 35.866 31.226 4.640 RESID 68 (V): H 9.187 9.187 8.431 0.756 RESID 69 (G): N 108.799 108.799 108.941 -0.142 RESID 69 (G): C 176.080 176.080 175.939 0.141 RESID 69 (G): CA 47.754 47.754 46.803 0.951 RESID 69 (G): H 9.160 9.160 8.177 0.983 RESID 70 (L): N 115.170 115.170 121.037 -5.867 RESID 70 (L): HA 4.096 4.096 4.286 -0.190 RESID 70 (L): C 180.919 180.919 178.848 2.071 RESID 70 (L): CA 58.104 58.104 56.713 1.391 RESID 70 (L): CB 41.908 41.908 41.511 0.397 RESID 70 (L): H 6.761 6.761 7.687 -0.926 RESID 71 (R): N 114.239 114.239 114.637 -0.398 RESID 71 (R): HA 3.749 3.749 4.188 -0.439 RESID 71 (R): C 177.953 177.953 177.249 0.704 RESID 71 (R): CA 58.113 58.113 57.450 0.663 RESID 71 (R): CB 30.068 30.068 29.444 0.624 RESID 71 (R): H 8.167 8.167 7.564 0.603 RESID 72 (Y): N 119.348 119.348 121.273 -1.925 RESID 72 (Y): HA 3.815 3.815 4.308 -0.493 RESID 72 (Y): C 174.749 174.749 176.115 -1.366 RESID 72 (Y): CA 58.814 58.814 61.145 -2.332 RESID 72 (Y): CB 37.817 37.817 38.835 -1.018 RESID 72 (Y): H 7.333 7.333 8.082 -0.749 RESID 73 (Y): N 117.827 117.827 118.204 -0.377 RESID 73 (Y): HA 3.769 3.769 4.610 -0.841 RESID 73 (Y): C 176.716 176.716 176.300 0.416 RESID 73 (Y): CA 57.384 57.384 59.269 -1.885 RESID 73 (Y): H 6.986 6.986 8.686 -1.700 RESID 74 (T): N 108.253 108.253 110.458 -2.205 RESID 74 (T): HA 4.339 4.339 4.400 -0.061 RESID 74 (T): C 177.109 177.109 175.617 1.492 RESID 74 (T): CA 61.869 61.869 61.919 -0.050 RESID 74 (T): CB 70.817 70.817 70.606 0.211 RESID 74 (T): H 8.350 8.350 8.343 0.007 RESID 75 (G): N 111.655 111.655 110.000 1.655 RESID 75 (G): C 173.903 173.903 174.406 -0.503 RESID 75 (G): CA 47.066 47.066 45.221 1.845 RESID 75 (G): H 7.589 7.589 8.672 -1.083 RESID 76 (V): N 122.677 122.677 116.620 6.057 RESID 76 (V): HA 4.159 4.159 4.244 -0.085 RESID 76 (V): C 176.771 176.771 175.222 1.549 RESID 76 (V): CA 61.795 61.795 62.026 -0.231 RESID 76 (V): CB 35.413 35.413 32.670 2.743 RESID 76 (V): H 7.683 7.683 7.169 0.514 RESID 77 (V): N 123.680 123.680 123.045 0.635 RESID 77 (V): HA 4.057 4.057 4.316 -0.259 RESID 77 (V): C 173.920 173.920 174.478 -0.558 RESID 77 (V): CA 61.073 61.073 59.976 1.097 RESID 77 (V): CB 36.582 36.582 34.869 1.713 RESID 77 (V): H 8.470 8.470 8.053 0.417 RESID 78 (N): N 121.071 121.071 119.715 1.356 RESID 78 (N): HA 4.510 4.510 4.669 -0.159 RESID 78 (N): C 174.637 174.637 176.130 -1.493 RESID 78 (N): CA 52.136 52.136 52.882 -0.746 RESID 78 (N): CB 42.117 42.117 39.944 2.173 RESID 78 (N): H 7.519 7.519 8.502 -0.983 RESID 79 (N): N 117.674 117.674 121.026 -3.352 RESID 79 (N): HA 3.785 3.785 4.416 -0.631 RESID 79 (N): C 177.430 177.430 174.657 2.773 RESID 79 (N): CA 55.865 55.865 55.489 0.376 RESID 79 (N): CB 39.073 39.073 38.845 0.228 RESID 79 (N): H 8.069 8.069 8.739 -0.670 RESID 80 (N): N 117.097 117.097 113.507 3.590 RESID 80 (N): HA 3.835 3.835 4.929 -1.094 RESID 80 (N): C 174.497 174.497 174.705 -0.208 RESID 80 (N): CA 55.890 55.890 52.204 3.686 RESID 80 (N): CB 38.364 38.364 39.301 -0.937 RESID 80 (N): H 8.810 8.810 7.939 0.871 RESID 81 (E): N 120.093 120.093 121.275 -1.182 RESID 81 (E): HA 4.056 4.056 4.390 -0.334 RESID 81 (E): C 176.013 176.013 175.045 0.968 RESID 81 (E): CA 56.903 56.903 56.182 0.721 RESID 81 (E): CB 33.459 33.459 30.946 2.513 RESID 81 (E): H 7.224 7.224 7.715 -0.491 RESID 82 (M): N 121.855 121.855 122.276 -0.421 RESID 82 (M): HA 4.633 4.633 4.767 -0.134 RESID 82 (M): C 176.181 176.181 175.614 0.567 RESID 82 (M): CA 56.515 56.515 54.676 1.839 RESID 82 (M): CB 34.397 34.397 33.335 1.062 RESID 82 (M): H 7.834 7.834 8.432 -0.598 RESID 83 (V): N 112.666 112.666 115.457 -2.791 RESID 83 (V): HA 4.241 4.241 4.885 -0.644 RESID 83 (V): C 174.847 174.847 173.945 0.902 RESID 83 (V): CA 59.792 59.792 58.605 1.187 RESID 83 (V): CB 34.747 34.747 35.139 -0.392 RESID 83 (V): H 7.395 7.395 8.663 -1.268 RESID 84 (A): N 124.024 124.024 121.936 2.088 RESID 84 (A): HA 4.393 4.393 4.745 -0.352 RESID 84 (A): C 176.681 176.681 176.260 0.421 RESID 84 (A): CA 51.363 51.363 50.678 0.685 RESID 84 (A): CB 22.694 22.694 21.138 1.556 RESID 84 (A): H 8.571 8.571 8.182 0.389 RESID 85 (L): N 122.948 122.948 126.185 -3.237 RESID 85 (L): HA 4.695 4.695 4.401 0.294 RESID 85 (L): C 177.702 177.702 176.814 0.888 RESID 85 (L): CA 54.511 54.511 55.453 -0.941 RESID 85 (L): CB 43.062 43.062 41.548 1.514 RESID 85 (L): H 8.109 8.109 8.987 -0.878 RESID 86 (Q): N 124.316 124.316 126.024 -1.708 RESID 86 (Q): HA 4.345 4.345 4.713 -0.368 RESID 86 (Q): C 176.050 176.050 174.790 1.260 RESID 86 (Q): CA 55.028 55.028 53.784 1.244 RESID 86 (Q): CB 33.859 33.859 31.607 2.252 RESID 86 (Q): H 8.483 8.483 8.691 -0.208 RESID 87 (R): N 130.047 130.047 126.757 3.290 RESID 87 (R): C 177.068 177.068 175.991 1.077 RESID 87 (R): CB 30.030 30.030 30.364 -0.334 RESID 87 (R): H 9.130 9.130 8.507 0.623 RESID 88 (D): N 119.223 119.223 121.321 -2.098 RESID 88 (D): HA 4.908 4.908 4.521 0.387 RESID 88 (D): CA 51.677 51.677 53.830 -2.153 RESID 88 (D): CB 43.123 43.123 41.089 2.034 RESID 88 (D): H 7.849 7.849 8.268 -0.419 RESID 89 (P): HA 4.579 4.579 4.530 0.049 RESID 89 (P): C 177.589 177.589 175.949 1.640 RESID 89 (P): CA 64.305 64.305 62.965 1.340 RESID 89 (P): CB 33.195 33.195 32.772 0.423 RESID 90 (N): N 116.029 116.029 117.786 -1.757 RESID 90 (N): HA 4.446 4.446 4.657 -0.211 RESID 90 (N): C 175.263 175.263 174.509 0.754 RESID 90 (N): CA 53.252 53.252 53.727 -0.475 RESID 90 (N): CB 39.789 39.789 39.871 -0.082 RESID 90 (N): H 7.583 7.583 8.343 -0.760 RESID 91 (N): N 125.053 125.053 121.866 3.187 RESID 91 (N): HA 4.296 4.296 4.911 -0.615 RESID 91 (N): CA 53.608 53.608 52.263 1.345 RESID 91 (N): CB 40.183 40.183 38.414 1.769 RESID 91 (N): H 7.068 7.068 7.957 -0.889 RESID 92 (P): HA 3.773 3.773 4.290 -0.517 RESID 92 (P): C 177.564 177.564 177.306 0.258 RESID 92 (P): CA 64.860 64.860 65.016 -0.156 RESID 92 (P): CB 32.377 32.377 32.024 0.353 RESID 93 (Y): N 117.807 117.807 119.314 -1.507 RESID 93 (Y): HA 3.776 3.776 4.477 -0.701 RESID 93 (Y): C 176.938 176.938 175.466 1.472 RESID 93 (Y): CA 59.903 59.903 58.779 1.124 RESID 93 (Y): CB 39.108 39.108 39.004 0.104 RESID 93 (Y): H 7.920 7.920 8.136 -0.216 RESID 94 (D): N 118.032 118.032 118.679 -0.647 RESID 94 (D): HA 4.189 4.189 4.437 -0.248 RESID 94 (D): C 176.160 176.160 176.283 -0.123 RESID 94 (D): CA 54.581 54.581 53.657 0.924 RESID 94 (D): CB 43.096 43.096 40.056 3.041 RESID 94 (D): H 6.995 6.995 8.200 -1.205 RESID 95 (K): N 127.518 127.518 124.942 2.576 RESID 95 (K): HA 3.945 3.945 4.214 -0.269 RESID 95 (K): C 178.263 178.263 176.510 1.753 RESID 95 (K): CA 59.082 59.082 58.159 0.923 RESID 95 (K): CB 32.387 32.387 32.411 -0.024 RESID 95 (K): H 8.470 8.470 7.598 0.872 RESID 96 (N): N 119.054 119.054 114.686 4.368 RESID 96 (N): HA 4.052 4.052 4.570 -0.518 RESID 96 (N): C 173.562 173.562 174.471 -0.909 RESID 96 (N): CA 54.105 54.105 52.392 1.713 RESID 96 (N): CB 39.195 39.195 37.869 1.326 RESID 96 (N): H 7.986 7.986 8.102 -0.116 RESID 97 (A): N 117.654 117.654 123.933 -6.279 RESID 97 (A): HA 3.356 3.356 4.239 -0.883 RESID 97 (A): CA 54.662 54.662 52.166 2.496 RESID 97 (A): CB 20.741 20.741 18.812 1.929 RESID 97 (A): H 6.777 6.777 7.191 -0.414 RESID 98 (I): N 125.202 125.202 125.747 -0.545 RESID 98 (I): HA 3.990 3.990 4.273 -0.283 RESID 98 (I): C 176.276 176.276 174.709 1.567 RESID 98 (I): CA 62.549 62.549 60.672 1.877 RESID 98 (I): CB 42.934 42.934 38.957 3.977 RESID 98 (I): H 8.960 8.960 8.066 0.894 RESID 99 (K): N 127.266 127.266 128.418 -1.152 RESID 99 (K): HA 3.841 3.841 4.586 -0.745 RESID 99 (K): C 175.982 175.982 174.901 1.081 RESID 99 (K): CA 57.388 57.388 54.861 2.526 RESID 99 (K): CB 35.213 35.213 34.725 0.488 RESID 99 (K): H 8.929 8.929 8.874 0.055 RESID 100 (V): N 120.680 120.680 128.232 -7.552 RESID 100 (V): HA 4.158 4.158 4.423 -0.265 RESID 100 (V): C 174.786 174.786 175.044 -0.258 RESID 100 (V): CA 61.814 61.814 61.967 -0.153 RESID 100 (V): H 7.363 7.363 8.008 -0.645 RESID 101 (N): N 127.192 127.192 126.628 0.564 RESID 101 (N): HA 5.074 5.074 4.957 0.117 RESID 101 (N): C 175.753 175.753 173.983 1.770 RESID 101 (N): CA 51.448 51.448 51.382 0.066 RESID 101 (N): CB 42.130 42.130 40.663 1.467 RESID 101 (N): H 8.997 8.997 8.701 0.296 RESID 102 (N): N 118.027 118.027 117.539 0.488 RESID 102 (N): HA 4.561 4.561 5.034 -0.473 RESID 102 (N): C 178.869 178.869 177.297 1.572 RESID 102 (N): CA 51.909 51.909 51.416 0.493 RESID 102 (N): CB 40.117 40.117 41.260 -1.143 RESID 102 (N): H 8.255 8.255 8.207 0.048 RESID 103 (V): N 118.129 118.129 117.152 0.977 RESID 103 (V): HA 3.511 3.511 3.895 -0.384 RESID 103 (V): C 176.966 176.966 177.044 -0.078 RESID 103 (V): CA 65.684 65.684 65.005 0.679 RESID 103 (V): CB 32.615 32.615 31.694 0.921 RESID 103 (V): H 8.851 8.851 8.448 0.403 RESID 104 (N): N 117.864 117.864 117.485 0.379 RESID 104 (N): HA 4.495 4.495 4.725 -0.230 RESID 104 (N): C 176.162 176.162 176.437 -0.275 RESID 104 (N): CA 54.139 54.139 52.425 1.714 RESID 104 (N): CB 40.167 40.167 38.609 1.558 RESID 104 (N): H 7.146 7.146 8.224 -1.078 RESID 105 (G): N 108.029 108.029 107.912 0.117 RESID 105 (G): C 174.349 174.349 173.927 0.422 RESID 105 (G): CA 46.019 46.019 45.538 0.481 RESID 105 (G): H 7.867 7.867 7.910 -0.043 RESID 106 (N): N 119.971 119.971 120.410 -0.439 RESID 106 (N): HA 4.462 4.462 4.483 -0.021 RESID 106 (N): C 175.720 175.720 174.795 0.925 RESID 106 (N): CA 53.233 53.233 53.078 0.155 RESID 106 (N): CB 40.755 40.755 38.964 1.791 RESID 106 (N): H 7.658 7.658 8.214 -0.556 RESID 107 (Q): N 127.295 127.295 125.372 1.923 RESID 107 (Q): HA 4.348 4.348 4.252 0.096 RESID 107 (Q): C 176.582 176.582 175.864 0.718 RESID 107 (Q): CA 59.013 59.013 56.169 2.844 RESID 107 (Q): H 8.649 8.649 8.482 0.167 RESID 108 (V): N 126.515 126.515 117.439 9.076 RESID 108 (V): HA 3.583 3.583 4.510 -0.927 RESID 108 (V): C 175.869 175.869 175.307 0.562 RESID 108 (V): CA 63.154 63.154 60.887 2.267 RESID 108 (V): CB 35.043 35.043 32.224 2.819 RESID 108 (V): H 9.197 9.197 8.075 1.122 RESID 109 (G): N 101.297 101.297 107.199 -5.902 RESID 109 (G): C 173.935 173.935 171.771 2.164 RESID 109 (G): CA 46.807 46.807 45.321 1.486 RESID 109 (G): H 6.612 6.612 7.548 -0.936 RESID 110 (H): N 124.572 124.572 116.761 7.811 RESID 110 (H): HA 5.064 5.064 4.846 0.218 RESID 110 (H): C 175.634 175.634 173.455 2.179 RESID 110 (H): CA 58.135 58.135 54.321 3.814 RESID 110 (H): CB 34.416 34.416 32.279 2.137 RESID 110 (H): H 8.994 8.994 7.907 1.087 RESID 111 (L): N 120.339 120.339 119.751 0.588 RESID 111 (L): HA 3.913 3.913 4.415 -0.502 RESID 111 (L): C 177.827 177.827 176.939 0.888 RESID 111 (L): CA 56.961 56.961 53.565 3.396 RESID 111 (L): CB 44.168 44.168 44.167 0.001 RESID 111 (L): H 8.254 8.254 8.325 -0.071 RESID 112 (K): N 123.707 123.707 120.531 3.176 RESID 112 (K): HA 3.965 3.965 4.409 -0.444 RESID 112 (K): C 177.859 177.859 177.590 0.269 RESID 112 (K): CA 58.483 58.483 55.072 3.412 RESID 112 (K): CB 35.050 35.050 32.986 2.064 RESID 112 (K): H 7.769 7.769 8.313 -0.544 RESID 113 (K): N 128.398 128.398 124.655 3.743 RESID 113 (K): HA 3.652 3.652 3.867 -0.215 RESID 113 (K): C 179.448 179.448 178.062 1.386 RESID 113 (K): CA 62.054 62.054 59.588 2.466 RESID 113 (K): CB 32.900 32.900 31.679 1.221 RESID 113 (K): H 9.618 9.618 8.860 0.758 RESID 114 (E): N 122.800 122.800 119.704 3.096 RESID 114 (E): HA 3.895 3.895 3.750 0.145 RESID 114 (E): C 179.646 179.646 177.954 1.692 RESID 114 (E): CA 61.868 61.868 58.858 3.010 RESID 114 (E): CB 29.505 29.505 28.512 0.993 RESID 114 (E): H 9.504 9.504 8.407 1.097 RESID 115 (L): N 120.459 120.459 119.044 1.415 RESID 115 (L): HA 3.840 3.840 3.947 -0.107 RESID 115 (L): C 180.220 180.220 178.945 1.275 RESID 115 (L): CA 57.391 57.391 56.616 0.775 RESID 115 (L): CB 42.800 42.800 40.820 1.980 RESID 115 (L): H 6.999 6.999 7.217 -0.218 RESID 116 (A): N 124.933 124.933 120.940 3.993 RESID 116 (A): HA 3.564 3.564 4.015 -0.451 RESID 116 (A): C 179.793 179.793 179.796 -0.003 RESID 116 (A): CA 56.887 56.887 54.906 1.981 RESID 116 (A): CB 18.256 18.256 18.039 0.217 RESID 116 (A): H 8.268 8.268 8.481 -0.213 RESID 117 (G): N 102.618 102.618 105.832 -3.214 RESID 117 (G): C 179.378 179.378 174.618 4.760 RESID 117 (G): CA 47.648 47.648 46.353 1.295 RESID 117 (G): H 7.850 7.850 7.644 0.206 RESID 118 (A): N 121.834 121.834 123.655 -1.821 RESID 118 (A): HA 3.347 3.347 3.848 -0.501 RESID 118 (A): C 175.710 175.710 179.203 -3.493 RESID 118 (A): CA 53.830 53.830 53.725 0.105 RESID 118 (A): CB 21.351 21.351 19.422 1.929 RESID 118 (A): H 6.711 6.711 7.216 -0.505 RESID 119 (L): N 115.513 115.513 119.051 -3.538 RESID 119 (L): HA 3.689 3.689 4.033 -0.344 RESID 119 (L): C 179.403 179.403 178.678 0.725 RESID 119 (L): CA 57.867 57.867 57.394 0.473 RESID 119 (L): CB 43.403 43.403 41.300 2.103 RESID 119 (L): H 7.751 7.751 7.815 -0.064 RESID 120 (A): N 126.169 126.169 123.094 3.075 RESID 120 (A): HA 3.396 3.396 3.825 -0.429 RESID 120 (A): C 180.028 180.028 179.348 0.680 RESID 120 (A): CA 58.470 58.470 55.023 3.447 RESID 120 (A): CB 17.311 17.311 17.916 -0.605 RESID 120 (A): H 8.677 8.677 7.877 0.800 RESID 121 (Y): N 117.202 117.202 116.284 0.918 RESID 121 (Y): HA 3.804 3.804 4.259 -0.455 RESID 121 (Y): C 179.190 179.190 178.431 0.759 RESID 121 (Y): CA 62.446 62.446 60.795 1.651 RESID 121 (Y): CB 41.175 41.175 37.451 3.724 RESID 121 (Y): H 7.814 7.814 7.360 0.454 RESID 122 (I): N 118.376 118.376 120.222 -1.846 RESID 122 (I): HA 3.221 3.221 3.814 -0.593 RESID 122 (I): C 179.567 179.567 177.974 1.593 RESID 122 (I): CA 65.709 65.709 64.337 1.372 RESID 122 (I): CB 39.364 39.364 37.779 1.585 RESID 122 (I): H 6.700 6.700 7.268 -0.568 RESID 123 (M): N 118.715 118.715 118.632 0.083 RESID 123 (M): HA 3.930 3.930 4.200 -0.270 RESID 123 (M): CA 60.578 60.578 57.283 3.295 RESID 123 (M): H 7.875 7.875 8.222 -0.347 RESID 124 (D): N 122.640 122.640 119.739 2.901 RESID 124 (D): HA 4.024 4.024 4.452 -0.428 RESID 124 (D): C 178.465 178.465 177.692 0.773 RESID 124 (D): CA 58.125 58.125 56.421 1.704 RESID 124 (D): CB 40.239 40.239 41.404 -1.165 RESID 124 (D): H 8.982 8.982 8.134 0.848 RESID 125 (N): N 114.175 114.175 115.970 -1.795 RESID 125 (N): HA 4.355 4.355 4.720 -0.365 RESID 125 (N): C 178.251 178.251 175.024 3.227 RESID 125 (N): CA 54.217 54.217 53.583 0.634 RESID 125 (N): CB 39.514 39.514 39.188 0.326 RESID 125 (N): H 6.852 6.852 7.929 -1.077 RESID 126 (K): N 117.400 117.400 115.627 1.773 RESID 126 (K): HA 3.637 3.637 3.957 -0.320 RESID 126 (K): C 173.105 173.105 176.080 -2.975 RESID 126 (K): CA 58.019 58.019 56.940 1.079 RESID 126 (K): CB 29.937 29.937 29.423 0.514 RESID 126 (K): H 7.470 7.470 7.748 -0.278 RESID 127 (L): N 116.607 116.607 117.568 -0.961 RESID 127 (L): HA 3.888 3.888 4.010 -0.122 RESID 127 (L): C 177.241 177.241 176.292 0.949 RESID 127 (L): CA 57.037 57.037 56.683 0.354 RESID 127 (L): CB 44.944 44.944 42.338 2.606 RESID 127 (L): H 8.129 8.129 7.672 0.457 RESID 128 (A): N 116.230 116.230 115.878 0.352 RESID 128 (A): HA 4.556 4.556 4.571 -0.015 RESID 128 (A): C 177.739 177.739 175.241 2.498 RESID 128 (A): CA 51.924 51.924 50.884 1.040 RESID 128 (A): CB 23.349 23.349 21.257 2.092 RESID 128 (A): H 6.989 6.989 7.126 -0.137 RESID 129 (Q): N 122.261 122.261 120.350 1.911 RESID 129 (Q): HA 4.193 4.193 4.549 -0.356 RESID 129 (Q): C 176.405 176.405 174.888 1.517 RESID 129 (Q): CA 56.131 56.131 54.804 1.327 RESID 129 (Q): CB 31.112 31.112 30.508 0.604 RESID 129 (Q): H 9.297 9.297 8.438 0.859 RESID 130 (I): N 124.990 124.990 127.046 -2.056 RESID 130 (I): HA 4.389 4.389 4.802 -0.413 RESID 130 (I): C 175.622 175.622 175.569 0.053 RESID 130 (I): CA 61.128 61.128 60.562 0.566 RESID 130 (I): CB 40.502 40.502 37.689 2.813 RESID 130 (I): H 8.241 8.241 8.716 -0.475 RESID 131 (E): N 127.920 127.920 129.245 -1.325 RESID 131 (E): HA 4.459 4.459 4.636 -0.177 RESID 131 (E): C 176.434 176.434 175.395 1.039 RESID 131 (E): CA 55.043 55.043 54.995 0.048 RESID 131 (E): H 8.550 8.550 8.722 -0.172 RESID 132 (G): N 110.782 110.782 112.731 -1.949 RESID 132 (G): C 176.678 176.678 172.520 4.158 RESID 132 (G): CA 45.486 45.486 44.187 1.299 RESID 132 (G): H 8.803 8.803 8.242 0.561 RESID 133 (V): N 122.743 122.743 124.726 -1.983 RESID 133 (V): HA 4.458 4.458 4.582 -0.124 RESID 133 (V): C 171.962 171.962 174.360 -2.398 RESID 133 (V): CA 60.701 60.701 61.170 -0.469 RESID 133 (V): CB 37.576 37.576 35.300 2.276 RESID 133 (V): H 8.218 8.218 8.764 -0.546 RESID 134 (V): N 129.436 129.436 127.400 2.036 RESID 134 (V): HA 4.246 4.246 4.563 -0.317 RESID 134 (V): C 175.045 175.045 173.837 1.208 RESID 134 (V): CA 60.410 60.410 58.608 1.802 RESID 134 (V): H 7.724 7.724 8.545 -0.821 RESID 135 (P): HA 4.009 4.009 4.501 -0.492 RESID 135 (P): CA 64.896 64.896 64.306 0.590 RESID 135 (P): CB 32.700 32.700 31.922 0.778 RESID 136 (F): N 114.326 114.326 119.786 -5.460 RESID 136 (F): HA 4.151 4.151 4.369 -0.218 RESID 136 (F): C 176.141 176.141 176.714 -0.573 RESID 136 (F): CA 56.884 56.884 59.600 -2.716 RESID 136 (F): CB 39.774 39.774 40.009 -0.235 RESID 136 (F): H 6.836 6.836 8.089 -1.253 RESID 137 (G): N 104.766 104.766 105.814 -1.048 RESID 137 (G): C 174.293 174.293 173.462 0.831 RESID 137 (G): CA 46.785 46.785 45.225 1.560 RESID 137 (G): H 8.246 8.246 8.490 -0.244 RESID 138 (A): N 121.881 121.881 120.304 1.577 RESID 138 (A): HA 3.781 3.781 4.089 -0.308 RESID 138 (A): C 176.160 176.160 177.756 -1.596 RESID 138 (A): CA 54.910 54.910 52.828 2.082 RESID 138 (A): CB 19.327 19.327 17.596 1.731 RESID 138 (A): H 8.006 8.006 8.627 -0.621 RESID 139 (N): N 113.333 113.333 116.252 -2.919 RESID 139 (N): HA 4.453 4.453 4.520 -0.067 RESID 139 (N): C 178.321 178.321 175.047 3.274 RESID 139 (N): CA 53.258 53.258 55.030 -1.772 RESID 139 (N): CB 39.189 39.189 38.497 0.692 RESID 139 (N): H 7.816 7.816 8.787 -0.971 RESID 140 (N): N 122.304 122.304 115.975 6.329 RESID 140 (N): HA 4.091 4.091 4.896 -0.805 RESID 140 (N): C 176.004 176.004 174.745 1.259 RESID 140 (N): CA 54.250 54.250 52.241 2.009 RESID 140 (N): CB 40.114 40.114 39.219 0.895 RESID 140 (N): H 7.583 7.583 7.868 -0.285 RESID 141 (A): N 121.529 121.529 122.561 -1.032 RESID 141 (A): HA 3.629 3.629 4.248 -0.619 RESID 141 (A): C 175.797 175.797 177.610 -1.813 RESID 141 (A): CA 54.391 54.391 53.016 1.375 RESID 141 (A): CB 20.390 20.390 18.947 1.443 RESID 141 (A): H 7.986 7.986 8.418 -0.432 RESID 142 (F): N 113.439 113.439 118.601 -5.162 RESID 142 (F): C 178.900 178.900 174.420 4.480 RESID 142 (F): CB 42.402 42.402 39.900 2.502 RESID 142 (F): H 8.092 8.092 7.767 0.325 RESID 143 (T): N 114.555 114.555 117.590 -3.035 RESID 143 (T): HA 5.039 5.039 4.213 0.826 RESID 143 (T): C 177.259 177.259 173.426 3.833 RESID 143 (T): CA 61.022 61.022 63.331 -2.309 RESID 143 (T): H 7.856 7.856 6.759 1.097 RESID 144 (M): N 123.225 123.225 122.891 0.334 RESID 144 (M): HA 4.861 4.861 4.729 0.132 RESID 144 (M): C 173.150 173.150 173.148 0.002 RESID 144 (M): CA 53.809 53.809 51.563 2.246 RESID 144 (M): CB 37.419 37.419 32.894 4.525 RESID 144 (M): H 8.720 8.720 8.164 0.556 RESID 145 (P): HA 4.257 4.257 4.554 -0.297 RESID 145 (P): CA 63.520 63.520 62.813 0.707 RESID 145 (P): CB 33.585 33.585 31.998 1.587 RESID 146 (L): N 117.009 117.009 122.669 -5.660 RESID 146 (L): HA 4.333 4.333 4.645 -0.312 RESID 146 (L): C 174.470 174.470 174.543 -0.073 RESID 146 (L): CA 54.218 54.218 53.637 0.581 RESID 146 (L): CB 47.198 47.198 46.286 0.912 RESID 146 (L): H 7.300 7.300 7.919 -0.619 RESID 147 (H): N 128.727 128.727 125.473 3.254 RESID 147 (H): HA 4.703 4.703 5.068 -0.365 RESID 147 (H): C 175.525 175.525 173.734 1.791 RESID 147 (H): CA 56.550 56.550 53.999 2.551 RESID 147 (H): CB 33.193 33.193 32.647 0.546 RESID 147 (H): H 9.005 9.005 8.673 0.332 RESID 148 (M): N 127.504 127.504 123.688 3.816 RESID 148 (M): HA 5.093 5.093 5.076 0.017 RESID 148 (M): C 176.063 176.063 175.798 0.265 RESID 148 (M): CA 55.102 55.102 53.394 1.708 RESID 148 (M): CB 37.754 37.754 36.217 1.537 RESID 148 (M): H 8.577 8.577 8.128 0.449 RESID 149 (T): N 117.214 117.214 112.863 4.351 RESID 149 (T): HA 4.442 4.442 4.839 -0.397 RESID 149 (T): C 175.611 175.611 172.843 2.768 RESID 149 (T): CA 62.210 62.210 61.127 1.083 RESID 149 (T): CB 71.462 71.462 71.695 -0.234 RESID 149 (T): H 8.562 8.562 8.845 -0.283 RESID 150 (F): N 123.446 123.446 124.792 -1.346 RESID 150 (F): HA 4.763 4.763 4.997 -0.234 RESID 150 (F): C 173.281 173.281 173.470 -0.189 RESID 150 (F): CA 57.166 57.166 56.465 0.701 RESID 150 (F): CB 43.215 43.215 41.333 1.882 RESID 150 (F): H 8.063 8.063 8.648 -0.585 RESID 151 (W): N 124.626 124.626 125.754 -1.128 RESID 151 (W): HA 4.737 4.737 5.630 -0.893 RESID 151 (W): C 174.581 174.581 175.652 -1.071 RESID 151 (W): CA 55.662 55.662 55.530 0.132 RESID 151 (W): CB 33.560 33.560 32.518 1.042 RESID 151 (W): H 8.705 8.705 8.600 0.105 RESID 152 (G): N 107.917 107.917 107.644 0.273 RESID 152 (G): C 176.205 176.205 172.511 3.694 RESID 152 (G): CA 47.404 47.404 45.223 2.181 RESID 152 (G): H 8.056 8.056 8.607 -0.551 RESID 153 (K): N 121.060 121.060 119.804 1.256 RESID 153 (K): HA 4.399 4.399 4.558 -0.159 RESID 153 (K): C 172.347 172.347 178.351 -6.004 RESID 153 (K): CA 55.953 55.953 55.306 0.647 RESID 153 (K): CB 34.447 34.447 33.090 1.357 RESID 153 (K): H 8.806 8.806 8.440 0.366 RESID 154 (E): N 126.172 126.172 121.737 4.435 RESID 154 (E): HA 3.722 3.722 3.972 -0.250 RESID 154 (E): C 179.543 179.543 178.182 1.361 RESID 154 (E): CA 61.053 61.053 60.650 0.403 RESID 154 (E): CB 30.568 30.568 29.710 0.858 RESID 154 (E): H 9.110 9.110 9.083 0.027 RESID 155 (E): N 116.044 116.044 119.411 -3.367 RESID 155 (E): HA 3.939 3.939 4.107 -0.168 RESID 155 (E): C 179.288 179.288 178.291 0.997 RESID 155 (E): CA 59.609 59.609 59.204 0.405 RESID 155 (E): CB 29.862 29.862 28.741 1.121 RESID 155 (E): H 9.054 9.054 8.648 0.406 RESID 156 (N): N 117.975 117.975 118.490 -0.515 RESID 156 (N): HA 4.861 4.861 4.540 0.321 RESID 156 (N): C 177.764 177.764 177.260 0.504 RESID 156 (N): CA 53.787 53.787 56.127 -2.340 RESID 156 (N): CB 41.140 41.140 37.994 3.146 RESID 156 (N): H 8.049 8.049 8.359 -0.310 RESID 157 (R): N 123.887 123.887 119.590 4.297 RESID 157 (R): HA 1.923 1.923 3.877 -1.954 RESID 157 (R): C 175.069 175.069 178.108 -3.039 RESID 157 (R): CA 61.298 61.298 58.487 2.811 RESID 157 (R): CB 32.175 32.175 29.163 3.012 RESID 157 (R): H 7.438 7.438 8.204 -0.766 RESID 158 (K): N 120.763 120.763 120.377 0.386 RESID 158 (K): HA 3.557 3.557 4.107 -0.550 RESID 158 (K): C 179.222 179.222 178.191 1.031 RESID 158 (K): CA 60.250 60.250 59.397 0.854 RESID 158 (K): CB 32.547 32.547 32.267 0.280 RESID 158 (K): H 8.281 8.281 7.707 0.574 RESID 159 (A): N 122.126 122.126 121.180 0.946 RESID 159 (A): HA 3.815 3.815 4.223 -0.408 RESID 159 (A): C 178.401 178.401 179.962 -1.561 RESID 159 (A): CA 55.847 55.847 54.615 1.232 RESID 159 (A): CB 19.474 19.474 18.184 1.290 RESID 159 (A): H 7.869 7.869 7.518 0.351 RESID 160 (V): N 118.843 118.843 118.489 0.354 RESID 160 (V): HA 3.027 3.027 3.814 -0.787 RESID 160 (V): C 182.541 182.541 177.246 5.295 RESID 160 (V): CA 68.174 68.174 64.949 3.225 RESID 160 (V): CB 32.228 32.228 31.784 0.444 RESID 160 (V): H 7.400 7.400 8.226 -0.826 RESID 161 (S): N 115.825 115.825 115.599 0.226 RESID 161 (S): HA 3.494 3.494 3.963 -0.469 RESID 161 (S): C 177.700 177.700 176.415 1.285 RESID 161 (S): CA 63.517 63.517 62.086 1.431 RESID 161 (S): CB 63.530 63.530 62.533 0.997 RESID 161 (S): H 7.781 7.781 7.574 0.207 RESID 162 (D): N 122.654 122.654 121.104 1.550 RESID 162 (D): HA 4.024 4.024 4.315 -0.291 RESID 162 (D): C 181.188 181.188 178.280 2.908 RESID 162 (D): CA 58.147 58.147 57.326 0.821 RESID 162 (D): CB 40.761 40.761 40.935 -0.174 RESID 162 (D): H 9.024 9.024 7.982 1.042 RESID 163 (Q): N 121.737 121.737 119.106 2.631 RESID 163 (Q): HA 3.917 3.917 4.188 -0.271 RESID 163 (Q): C 179.677 179.677 178.552 1.125 RESID 163 (Q): CA 58.897 58.897 58.501 0.396 RESID 163 (Q): CB 27.137 27.137 28.491 -1.353 RESID 163 (Q): H 7.306 7.306 7.594 -0.288 RESID 164 (L): N 118.164 118.164 119.634 -1.470 RESID 164 (L): HA 3.745 3.745 4.067 -0.322 RESID 164 (L): C 178.357 178.357 179.778 -1.421 RESID 164 (L): CA 59.308 59.308 57.660 1.648 RESID 164 (L): CB 41.517 41.517 41.593 -0.076 RESID 164 (L): H 7.537 7.537 7.806 -0.269 RESID 165 (K): N 122.529 122.529 119.002 3.527 RESID 165 (K): HA 3.908 3.908 4.051 -0.143 RESID 165 (K): C 180.698 180.698 178.543 2.155 RESID 165 (K): CA 60.571 60.571 58.760 1.811 RESID 165 (K): CB 33.353 33.353 32.059 1.294 RESID 165 (K): H 8.155 8.155 7.821 0.334 RESID 166 (K): N 121.075 121.075 117.839 3.236 RESID 166 (K): HA 3.667 3.667 4.061 -0.394 RESID 166 (K): C 181.334 181.334 178.702 2.632 RESID 166 (K): CA 59.706 59.706 58.431 1.276 RESID 166 (K): H 7.549 7.549 7.904 -0.355 RESID 167 (H): N 116.575 116.575 114.012 2.563 RESID 167 (H): HA 4.151 4.151 4.647 -0.496 RESID 167 (H): C 177.661 177.661 175.617 2.044 RESID 167 (H): CA 56.833 56.833 56.442 0.391 RESID 167 (H): CB 33.847 33.847 30.900 2.947 RESID 167 (H): H 7.033 7.033 7.717 -0.684 RESID 168 (G): N 107.239 107.239 107.995 -0.756 RESID 168 (G): C 174.754 174.754 173.919 0.835 RESID 168 (G): CA 46.379 46.379 45.673 0.706 RESID 168 (G): H 7.472 7.472 7.819 -0.347 RESID 169 (F): N 120.389 120.389 119.696 0.693 RESID 169 (F): C 174.695 174.695 173.920 0.775 RESID 169 (F): CB 42.999 42.999 42.014 0.985 RESID 169 (F): H 7.674 7.674 7.425 0.249 RESID 170 (K): N 121.445 121.445 122.992 -1.547 RESID 170 (K): HA 4.070 4.070 4.673 -0.603 RESID 170 (K): C 174.927 174.927 174.478 0.449 RESID 170 (K): CA 56.553 56.553 55.874 0.679 RESID 170 (K): CB 35.661 35.661 34.315 1.346 RESID 170 (K): H 8.062 8.062 8.645 -0.583 N HA C CA CB H RESID 52 (D): 1.469 -0.292 -0.675 -0.795 0.567 -0.052 RESID 53 (E): 3.232 -0.441 -0.438 0.504 1.714 0.015 RESID 54 (E): 1.847 -0.431 0.138 1.067 1.415 0.177 RESID 55 (V): 5.825 -0.151 1.085 0.974 2.378 0.171 RESID 56 (D): 1.740 -0.204 1.358 0.341 0.799 0.012 RESID 57 (S): -5.163 -0.766 0.342 1.543 0.793 -0.730 RESID 58 (V): -0.726 -0.209 0.254 0.746 1.748 0.297 RESID 59 (L): -1.782 -1.074 2.168 1.289 1.649 -0.344 RESID 60 (F): -0.638 0.131 2.141 -3.111 -1.482 -0.024 RESID 61 (G): 0.300 ----- -0.454 0.434 ----- -0.605 RESID 62 (S): 0.862 0.467 -0.621 0.839 1.858 0.315 RESID 63 (L): -1.238 -0.513 -0.474 1.857 4.276 0.508 RESID 64 (R): 8.035 -0.690 1.356 1.295 -2.297 -0.054 RESID 65 (G): 4.439 ----- 0.812 0.036 ----- 0.565 RESID 66 (H): -1.119 -0.176 0.076 2.206 3.441 -1.713 RESID 67 (V): -2.122 0.061 -0.219 0.084 0.881 0.991 RESID 68 (V): -4.711 0.798 0.069 -2.791 4.640 0.756 RESID 69 (G): -0.142 ----- 0.141 0.951 ----- 0.983 RESID 70 (L): -5.867 -0.190 2.071 1.391 0.397 -0.926 RESID 71 (R): -0.398 -0.439 0.704 0.663 0.624 0.603 RESID 72 (Y): -1.925 -0.493 -1.366 -2.332 -1.018 -0.749 RESID 73 (Y): -0.377 -0.841 0.416 -1.885 ----- -1.700 RESID 74 (T): -2.205 -0.061 1.492 -0.050 0.211 0.007 RESID 75 (G): 1.655 ----- -0.503 1.845 ----- -1.083 RESID 76 (V): 6.057 -0.085 1.549 -0.231 2.743 0.514 RESID 77 (V): 0.635 -0.259 -0.558 1.097 1.713 0.417 RESID 78 (N): 1.356 -0.159 -1.493 -0.746 2.173 -0.983 RESID 79 (N): -3.352 -0.631 2.773 0.376 0.228 -0.670 RESID 80 (N): 3.590 -1.094 -0.208 3.686 -0.937 0.871 RESID 81 (E): -1.182 -0.334 0.968 0.721 2.513 -0.491 RESID 82 (M): -0.421 -0.134 0.567 1.839 1.062 -0.598 RESID 83 (V): -2.791 -0.644 0.902 1.187 -0.392 -1.268 RESID 84 (A): 2.088 -0.352 0.421 0.685 1.556 0.389 RESID 85 (L): -3.237 0.294 0.888 -0.941 1.514 -0.878 RESID 86 (Q): -1.708 -0.368 1.260 1.244 2.252 -0.208 RESID 87 (R): 3.290 ----- 1.077 ----- -0.334 0.623 RESID 88 (D): -2.098 0.387 ----- -2.153 2.034 -0.419 RESID 89 (P): ----- 0.049 1.640 1.340 0.423 ----- RESID 90 (N): -1.757 -0.211 0.754 -0.475 -0.082 -0.760 RESID 91 (N): 3.187 -0.615 ----- 1.345 1.769 -0.889 RESID 92 (P): ----- -0.517 0.258 -0.156 0.353 ----- RESID 93 (Y): -1.507 -0.701 1.472 1.124 0.104 -0.216 RESID 94 (D): -0.647 -0.248 -0.123 0.924 3.041 -1.205 RESID 95 (K): 2.576 -0.269 1.753 0.923 -0.024 0.872 RESID 96 (N): 4.368 -0.518 -0.909 1.713 1.326 -0.116 RESID 97 (A): -6.279 -0.883 ----- 2.496 1.929 -0.414 RESID 98 (I): -0.545 -0.283 1.567 1.877 3.977 0.894 RESID 99 (K): -1.152 -0.745 1.081 2.526 0.488 0.055 RESID 100 (V): -7.552 -0.265 -0.258 -0.153 ----- -0.645 RESID 101 (N): 0.564 0.117 1.770 0.066 1.467 0.296 RESID 102 (N): 0.488 -0.473 1.572 0.493 -1.143 0.048 RESID 103 (V): 0.977 -0.384 -0.078 0.679 0.921 0.403 RESID 104 (N): 0.379 -0.230 -0.275 1.714 1.558 -1.078 RESID 105 (G): 0.117 ----- 0.422 0.481 ----- -0.043 RESID 106 (N): -0.439 -0.021 0.925 0.155 1.791 -0.556 RESID 107 (Q): 1.923 0.096 0.718 2.844 ----- 0.167 RESID 108 (V): 9.076 -0.927 0.562 2.267 2.819 1.122 RESID 109 (G): -5.902 ----- 2.164 1.486 ----- -0.936 RESID 110 (H): 7.811 0.218 2.179 3.814 2.137 1.087 RESID 111 (L): 0.588 -0.502 0.888 3.396 0.001 -0.071 RESID 112 (K): 3.176 -0.444 0.269 3.412 2.064 -0.544 RESID 113 (K): 3.743 -0.215 1.386 2.466 1.221 0.758 RESID 114 (E): 3.096 0.145 1.692 3.010 0.993 1.097 RESID 115 (L): 1.415 -0.107 1.275 0.775 1.980 -0.218 RESID 116 (A): 3.993 -0.451 -0.003 1.981 0.217 -0.213 RESID 117 (G): -3.214 ----- 4.760 1.295 ----- 0.206 RESID 118 (A): -1.821 -0.501 -3.493 0.105 1.929 -0.505 RESID 119 (L): -3.538 -0.344 0.725 0.473 2.103 -0.064 RESID 120 (A): 3.075 -0.429 0.680 3.447 -0.605 0.800 RESID 121 (Y): 0.918 -0.455 0.759 1.651 3.724 0.454 RESID 122 (I): -1.846 -0.593 1.593 1.372 1.585 -0.568 RESID 123 (M): 0.083 -0.270 ----- 3.295 ----- -0.347 RESID 124 (D): 2.901 -0.428 0.773 1.704 -1.165 0.848 RESID 125 (N): -1.795 -0.365 3.227 0.634 0.326 -1.077 RESID 126 (K): 1.773 -0.320 -2.975 1.079 0.514 -0.278 RESID 127 (L): -0.961 -0.122 0.949 0.354 2.606 0.457 RESID 128 (A): 0.352 -0.015 2.498 1.040 2.092 -0.137 RESID 129 (Q): 1.911 -0.356 1.517 1.327 0.604 0.859 RESID 130 (I): -2.056 -0.413 0.053 0.566 2.813 -0.475 RESID 131 (E): -1.325 -0.177 1.039 0.048 ----- -0.172 RESID 132 (G): -1.949 ----- 4.158 1.299 ----- 0.561 RESID 133 (V): -1.983 -0.124 -2.398 -0.469 2.276 -0.546 RESID 134 (V): 2.036 -0.317 1.208 1.802 ----- -0.821 RESID 135 (P): ----- -0.492 ----- 0.590 0.778 ----- RESID 136 (F): -5.460 -0.218 -0.573 -2.716 -0.235 -1.253 RESID 137 (G): -1.048 ----- 0.831 1.560 ----- -0.244 RESID 138 (A): 1.577 -0.308 -1.596 2.082 1.731 -0.621 RESID 139 (N): -2.919 -0.067 3.274 -1.772 0.692 -0.971 RESID 140 (N): 6.329 -0.805 1.259 2.009 0.895 -0.285 RESID 141 (A): -1.032 -0.619 -1.813 1.375 1.443 -0.432 RESID 142 (F): -5.162 ----- 4.480 ----- 2.502 0.325 RESID 143 (T): -3.035 0.826 3.833 -2.309 ----- 1.097 RESID 144 (M): 0.334 0.132 0.002 2.246 4.525 0.556 RESID 145 (P): ----- -0.297 ----- 0.707 1.587 ----- RESID 146 (L): -5.660 -0.312 -0.073 0.581 0.912 -0.619 RESID 147 (H): 3.254 -0.365 1.791 2.551 0.546 0.332 RESID 148 (M): 3.816 0.017 0.265 1.708 1.537 0.449 RESID 149 (T): 4.351 -0.397 2.768 1.083 -0.234 -0.283 RESID 150 (F): -1.346 -0.234 -0.189 0.701 1.882 -0.585 RESID 151 (W): -1.128 -0.893 -1.071 0.132 1.042 0.105 RESID 152 (G): 0.273 ----- 3.694 2.181 ----- -0.551 RESID 153 (K): 1.256 -0.159 -6.004 0.647 1.357 0.366 RESID 154 (E): 4.435 -0.250 1.361 0.403 0.858 0.027 RESID 155 (E): -3.367 -0.168 0.997 0.405 1.121 0.406 RESID 156 (N): -0.515 0.321 0.504 -2.340 3.146 -0.310 RESID 157 (R): 4.297 -1.954 -3.039 2.811 3.012 -0.766 RESID 158 (K): 0.386 -0.550 1.031 0.854 0.280 0.574 RESID 159 (A): 0.946 -0.408 -1.561 1.232 1.290 0.351 RESID 160 (V): 0.354 -0.787 5.295 3.225 0.444 -0.826 RESID 161 (S): 0.226 -0.469 1.285 1.431 0.997 0.207 RESID 162 (D): 1.550 -0.291 2.908 0.821 -0.174 1.042 RESID 163 (Q): 2.631 -0.271 1.125 0.396 -1.353 -0.288 RESID 164 (L): -1.470 -0.322 -1.421 1.648 -0.076 -0.269 RESID 165 (K): 3.527 -0.143 2.155 1.811 1.294 0.334 RESID 166 (K): 3.236 -0.394 2.632 1.276 ----- -0.355 RESID 167 (H): 2.563 -0.496 2.044 0.391 2.947 -0.684 RESID 168 (G): -0.756 ----- 0.835 0.706 ----- -0.347 RESID 169 (F): 0.693 ----- 0.775 ----- 0.985 0.249 RESID 170 (K): -1.547 -0.603 0.449 0.679 1.346 -0.583 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 115 Average Difference: -0.253 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 128 Average Difference: 0.299 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.791 ppm Count: 114 Average Difference: -0.740 +/- 1.639 ppm DATA CS_STAT_INFO CA RMS: 1.641 ppm Count: 117 Average Difference: -0.902 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.797 ppm Count: 101 Average Difference: -1.240 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 115 Average Difference: 0.096 +/- 0.647 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.504 -0.372 RESID 51 (S): C 175.388 175.388 175.784 -0.396 RESID 51 (S): CA 59.546 59.546 59.847 -0.301 RESID 51 (S): CB 64.627 64.627 63.366 1.261 RESID 52 (D): N 122.751 122.751 122.738 0.013 RESID 52 (D): HA 4.228 4.228 4.496 -0.268 RESID 52 (D): C 177.122 177.122 178.098 -0.976 RESID 52 (D): CA 55.747 55.747 56.501 -0.754 RESID 52 (D): CB 41.668 41.668 40.822 0.846 RESID 52 (D): H 8.271 8.271 8.578 -0.307 RESID 53 (E): N 120.650 120.650 117.940 2.710 RESID 53 (E): HA 3.915 3.915 4.201 -0.286 RESID 53 (E): C 177.380 177.380 177.820 -0.440 RESID 53 (E): CA 57.670 57.670 57.940 -0.270 RESID 53 (E): CB 31.096 31.096 29.273 1.823 RESID 53 (E): H 7.911 7.911 7.861 0.050 RESID 54 (E): N 122.537 122.537 117.063 5.474 RESID 54 (E): HA 3.982 3.982 4.529 -0.547 RESID 54 (E): C 177.364 177.364 176.994 0.370 RESID 54 (E): CA 57.235 57.235 55.494 1.741 RESID 54 (E): CB 30.913 30.913 30.160 0.753 RESID 54 (E): H 7.938 7.938 7.497 0.441 RESID 55 (V): N 121.421 121.421 114.807 6.614 RESID 55 (V): HA 3.820 3.820 3.975 -0.155 RESID 55 (V): C 176.642 176.642 175.512 1.130 RESID 55 (V): CA 63.079 63.079 63.010 0.069 RESID 55 (V): CB 33.839 33.839 31.813 2.026 RESID 55 (V): H 7.773 7.773 7.156 0.617 RESID 56 (D): N 124.256 124.256 120.361 3.895 RESID 56 (D): HA 4.321 4.321 4.818 -0.497 RESID 56 (D): C 176.628 176.628 175.188 1.440 RESID 56 (D): CA 55.306 55.306 53.036 2.270 RESID 56 (D): CB 41.796 41.796 42.913 -1.117 RESID 56 (D): H 8.109 8.109 7.958 0.151 RESID 57 (S): N 116.602 116.602 120.025 -3.423 RESID 57 (S): HA 4.171 4.171 4.676 -0.505 RESID 57 (S): C 174.493 174.493 174.857 -0.364 RESID 57 (S): CA 59.127 59.127 58.888 0.239 RESID 57 (S): CB 65.240 65.240 63.537 1.703 RESID 57 (S): H 7.650 7.650 8.574 -0.924 RESID 58 (V): N 121.062 121.062 121.636 -0.574 RESID 58 (V): HA 4.343 4.343 4.586 -0.243 RESID 58 (V): C 175.102 175.102 175.083 0.019 RESID 58 (V): CA 60.699 60.699 60.206 0.493 RESID 58 (V): CB 35.738 35.738 34.010 1.728 RESID 58 (V): H 9.140 9.140 8.448 0.692 RESID 59 (L): N 124.289 124.289 123.499 0.790 RESID 59 (L): HA 3.208 3.208 3.569 -0.361 RESID 59 (L): C 178.716 178.716 175.618 3.098 RESID 59 (L): CA 55.431 55.431 54.956 0.475 RESID 59 (L): CB 42.527 42.527 41.499 1.028 RESID 59 (L): H 7.899 7.899 7.825 0.074 RESID 60 (F): N 127.867 127.867 126.503 1.364 RESID 60 (F): HA 4.621 4.621 4.409 0.212 RESID 60 (F): C 177.138 177.138 174.830 2.308 RESID 60 (F): CA 55.668 55.668 58.733 -3.065 RESID 60 (F): CB 38.542 38.542 41.558 -3.016 RESID 60 (F): H 8.895 8.895 7.853 1.042 RESID 61 (G): N 104.204 104.204 103.612 0.592 RESID 61 (G): C 171.354 171.354 171.177 0.177 RESID 61 (G): CA 45.147 45.147 44.446 0.701 RESID 61 (G): H 6.803 6.803 6.538 0.265 RESID 62 (S): N 115.283 115.283 114.811 0.472 RESID 62 (S): HA 5.415 5.415 4.838 0.577 RESID 62 (S): C 172.742 172.742 174.094 -1.352 RESID 62 (S): CA 57.782 57.782 57.444 0.338 RESID 62 (S): CB 68.090 68.090 65.604 2.486 RESID 62 (S): H 8.545 8.545 8.253 0.292 RESID 63 (L): N 120.955 120.955 124.259 -3.304 RESID 63 (L): HA 4.320 4.320 4.516 -0.196 RESID 63 (L): C 175.455 175.455 176.263 -0.808 RESID 63 (L): CA 55.175 55.175 55.205 -0.030 RESID 63 (L): CB 48.522 48.522 43.288 5.234 RESID 63 (L): H 8.641 8.641 7.948 0.693 RESID 64 (R): N 125.221 125.221 117.815 7.406 RESID 64 (R): HA 4.725 4.725 5.136 -0.411 RESID 64 (R): C 176.629 176.629 175.257 1.372 RESID 64 (R): CA 55.584 55.584 55.195 0.389 RESID 64 (R): CB 31.603 31.603 30.695 0.908 RESID 64 (R): H 8.289 8.289 8.453 -0.164 RESID 65 (G): N 112.442 112.442 107.798 4.644 RESID 65 (G): C 172.784 172.784 172.945 -0.161 RESID 65 (G): CA 45.566 45.566 44.092 1.474 RESID 65 (G): H 8.540 8.540 7.938 0.602 RESID 66 (H): N 117.440 117.440 117.318 0.122 RESID 66 (H): HA 4.984 4.984 5.067 -0.083 RESID 66 (H): C 174.571 174.571 175.027 -0.456 RESID 66 (H): CA 57.791 57.791 55.697 2.094 RESID 66 (H): CB 35.851 35.851 33.087 2.764 RESID 66 (H): H 6.699 6.699 8.313 -1.614 RESID 67 (V): N 124.082 124.082 124.358 -0.276 RESID 67 (V): HA 4.080 4.080 4.225 -0.145 RESID 67 (V): C 175.991 175.991 175.814 0.177 RESID 67 (V): CA 62.350 62.350 61.667 0.683 RESID 67 (V): CB 32.894 32.894 32.433 0.461 RESID 67 (V): H 9.347 9.347 8.582 0.765 RESID 68 (V): N 119.330 119.330 122.924 -3.594 RESID 68 (V): HA 4.983 4.983 4.331 0.652 RESID 68 (V): C 176.940 176.940 177.407 -0.467 RESID 68 (V): CA 60.095 60.095 62.548 -2.453 RESID 68 (V): CB 35.866 35.866 31.552 4.314 RESID 68 (V): H 9.187 9.187 8.630 0.557 RESID 69 (G): N 108.799 108.799 109.772 -0.973 RESID 69 (G): C 176.080 176.080 176.177 -0.097 RESID 69 (G): CA 47.754 47.754 46.844 0.910 RESID 69 (G): H 9.160 9.160 8.739 0.421 RESID 70 (L): N 115.170 115.170 121.392 -6.222 RESID 70 (L): HA 4.096 4.096 4.073 0.023 RESID 70 (L): C 180.919 180.919 178.432 2.487 RESID 70 (L): CA 58.104 58.104 56.921 1.183 RESID 70 (L): CB 41.908 41.908 41.790 0.118 RESID 70 (L): H 6.761 6.761 7.766 -1.005 RESID 71 (R): N 114.239 114.239 114.566 -0.327 RESID 71 (R): HA 3.749 3.749 4.233 -0.484 RESID 71 (R): C 177.953 177.953 177.219 0.734 RESID 71 (R): CA 58.113 58.113 56.575 1.538 RESID 71 (R): CB 30.068 30.068 29.687 0.381 RESID 71 (R): H 8.167 8.167 7.550 0.617 RESID 72 (Y): N 119.348 119.348 122.307 -2.959 RESID 72 (Y): HA 3.815 3.815 4.230 -0.415 RESID 72 (Y): C 174.749 174.749 175.665 -0.916 RESID 72 (Y): CA 58.814 58.814 61.194 -2.380 RESID 72 (Y): CB 37.817 37.817 38.915 -1.098 RESID 72 (Y): H 7.333 7.333 7.882 -0.549 RESID 73 (Y): N 117.827 117.827 116.781 1.046 RESID 73 (Y): HA 3.769 3.769 4.462 -0.693 RESID 73 (Y): C 176.716 176.716 176.486 0.230 RESID 73 (Y): CA 57.384 57.384 59.366 -1.982 RESID 73 (Y): H 6.986 6.986 8.728 -1.742 RESID 74 (T): N 108.253 108.253 110.261 -2.008 RESID 74 (T): HA 4.339 4.339 4.287 0.052 RESID 74 (T): C 177.109 177.109 176.242 0.867 RESID 74 (T): CA 61.869 61.869 62.369 -0.500 RESID 74 (T): CB 70.817 70.817 71.465 -0.648 RESID 74 (T): H 8.350 8.350 8.292 0.058 RESID 75 (G): N 111.655 111.655 112.325 -0.670 RESID 75 (G): C 173.903 173.903 174.795 -0.892 RESID 75 (G): CA 47.066 47.066 45.447 1.619 RESID 75 (G): H 7.589 7.589 8.612 -1.023 RESID 76 (V): N 122.677 122.677 117.055 5.622 RESID 76 (V): HA 4.159 4.159 4.074 0.085 RESID 76 (V): C 176.771 176.771 175.150 1.621 RESID 76 (V): CA 61.795 61.795 63.011 -1.216 RESID 76 (V): CB 35.413 35.413 32.154 3.259 RESID 76 (V): H 7.683 7.683 7.349 0.334 RESID 77 (V): N 123.680 123.680 125.863 -2.183 RESID 77 (V): HA 4.057 4.057 4.383 -0.326 RESID 77 (V): C 173.920 173.920 174.890 -0.970 RESID 77 (V): CA 61.073 61.073 60.557 0.516 RESID 77 (V): CB 36.582 36.582 35.544 1.038 RESID 77 (V): H 8.470 8.470 7.998 0.472 RESID 78 (N): N 121.071 121.071 123.243 -2.172 RESID 78 (N): HA 4.510 4.510 4.677 -0.167 RESID 78 (N): C 174.637 174.637 176.756 -2.119 RESID 78 (N): CA 52.136 52.136 52.797 -0.660 RESID 78 (N): CB 42.117 42.117 40.478 1.639 RESID 78 (N): H 7.519 7.519 8.694 -1.175 RESID 79 (N): N 117.674 117.674 121.803 -4.129 RESID 79 (N): HA 3.785 3.785 4.421 -0.636 RESID 79 (N): C 177.430 177.430 174.402 3.028 RESID 79 (N): CA 55.865 55.865 55.959 -0.094 RESID 79 (N): CB 39.073 39.073 38.314 0.759 RESID 79 (N): H 8.069 8.069 8.849 -0.780 RESID 80 (N): N 117.097 117.097 113.848 3.249 RESID 80 (N): HA 3.835 3.835 4.772 -0.937 RESID 80 (N): C 174.497 174.497 174.554 -0.057 RESID 80 (N): CA 55.890 55.890 51.716 4.174 RESID 80 (N): CB 38.364 38.364 38.202 0.162 RESID 80 (N): H 8.810 8.810 7.730 1.080 RESID 81 (E): N 120.093 120.093 121.617 -1.524 RESID 81 (E): HA 4.056 4.056 4.245 -0.189 RESID 81 (E): C 176.013 176.013 175.124 0.889 RESID 81 (E): CA 56.903 56.903 56.780 0.123 RESID 81 (E): CB 33.459 33.459 30.732 2.727 RESID 81 (E): H 7.224 7.224 7.768 -0.544 RESID 82 (M): N 121.855 121.855 123.344 -1.489 RESID 82 (M): HA 4.633 4.633 4.834 -0.201 RESID 82 (M): C 176.181 176.181 174.904 1.277 RESID 82 (M): CA 56.515 56.515 54.359 2.156 RESID 82 (M): CB 34.397 34.397 34.670 -0.273 RESID 82 (M): H 7.834 7.834 8.414 -0.580 RESID 83 (V): N 112.666 112.666 116.053 -3.387 RESID 83 (V): HA 4.241 4.241 5.180 -0.939 RESID 83 (V): C 174.847 174.847 174.032 0.815 RESID 83 (V): CA 59.792 59.792 58.551 1.240 RESID 83 (V): CB 34.747 34.747 35.746 -0.999 RESID 83 (V): H 7.395 7.395 8.265 -0.870 RESID 84 (A): N 124.024 124.024 122.350 1.674 RESID 84 (A): HA 4.393 4.393 4.793 -0.400 RESID 84 (A): C 176.681 176.681 175.955 0.726 RESID 84 (A): CA 51.363 51.363 50.585 0.778 RESID 84 (A): CB 22.694 22.694 21.849 0.846 RESID 84 (A): H 8.571 8.571 8.658 -0.087 RESID 85 (L): N 122.948 122.948 126.015 -3.067 RESID 85 (L): HA 4.695 4.695 4.381 0.314 RESID 85 (L): C 177.702 177.702 176.588 1.114 RESID 85 (L): CA 54.511 54.511 55.153 -0.642 RESID 85 (L): CB 43.062 43.062 41.139 1.923 RESID 85 (L): H 8.109 8.109 8.772 -0.663 RESID 86 (Q): N 124.316 124.316 125.236 -0.920 RESID 86 (Q): HA 4.345 4.345 4.732 -0.387 RESID 86 (Q): C 176.050 176.050 174.662 1.388 RESID 86 (Q): CA 55.028 55.028 53.405 1.623 RESID 86 (Q): CB 33.859 33.859 32.686 1.173 RESID 86 (Q): H 8.483 8.483 8.339 0.144 RESID 87 (R): N 130.047 130.047 126.598 3.449 RESID 87 (R): C 177.068 177.068 176.462 0.606 RESID 87 (R): CB 30.030 30.030 29.545 0.485 RESID 87 (R): H 9.130 9.130 8.526 0.604 RESID 88 (D): N 119.223 119.223 126.226 -7.003 RESID 88 (D): HA 4.908 4.908 4.574 0.334 RESID 88 (D): CA 51.677 51.677 53.385 -1.708 RESID 88 (D): CB 43.123 43.123 42.262 0.861 RESID 88 (D): H 7.849 7.849 8.464 -0.615 RESID 89 (P): HA 4.579 4.579 4.509 0.070 RESID 89 (P): C 177.589 177.589 176.655 0.934 RESID 89 (P): CA 64.305 64.305 63.411 0.894 RESID 89 (P): CB 33.195 33.195 32.271 0.924 RESID 90 (N): N 116.029 116.029 117.295 -1.266 RESID 90 (N): HA 4.446 4.446 4.622 -0.176 RESID 90 (N): C 175.263 175.263 175.628 -0.365 RESID 90 (N): CA 53.252 53.252 54.113 -0.861 RESID 90 (N): CB 39.789 39.789 39.405 0.384 RESID 90 (N): H 7.583 7.583 7.969 -0.386 RESID 91 (N): N 125.053 125.053 120.083 4.970 RESID 91 (N): HA 4.296 4.296 5.148 -0.852 RESID 91 (N): CA 53.608 53.608 51.764 1.844 RESID 91 (N): CB 40.183 40.183 39.350 0.833 RESID 91 (N): H 7.068 7.068 8.137 -1.069 RESID 92 (P): HA 3.773 3.773 4.238 -0.465 RESID 92 (P): C 177.564 177.564 177.494 0.070 RESID 92 (P): CA 64.860 64.860 64.709 0.151 RESID 92 (P): CB 32.377 32.377 32.187 0.190 RESID 93 (Y): N 117.807 117.807 117.919 -0.112 RESID 93 (Y): HA 3.776 3.776 4.429 -0.653 RESID 93 (Y): C 176.938 176.938 176.088 0.850 RESID 93 (Y): CA 59.903 59.903 58.905 0.998 RESID 93 (Y): CB 39.108 39.108 38.107 1.001 RESID 93 (Y): H 7.920 7.920 8.153 -0.233 RESID 94 (D): N 118.032 118.032 121.163 -3.131 RESID 94 (D): HA 4.189 4.189 4.885 -0.696 RESID 94 (D): C 176.160 176.160 177.007 -0.847 RESID 94 (D): CA 54.581 54.581 54.662 -0.081 RESID 94 (D): CB 43.096 43.096 39.444 3.652 RESID 94 (D): H 6.995 6.995 8.662 -1.667 RESID 95 (K): N 127.518 127.518 122.304 5.214 RESID 95 (K): HA 3.945 3.945 4.019 -0.074 RESID 95 (K): C 178.263 178.263 176.807 1.456 RESID 95 (K): CA 59.082 59.082 58.541 0.541 RESID 95 (K): CB 32.387 32.387 32.563 -0.176 RESID 95 (K): H 8.470 8.470 7.801 0.669 RESID 96 (N): N 119.054 119.054 116.253 2.801 RESID 96 (N): HA 4.052 4.052 4.545 -0.493 RESID 96 (N): C 173.562 173.562 174.741 -1.179 RESID 96 (N): CA 54.105 54.105 52.940 1.165 RESID 96 (N): CB 39.195 39.195 37.791 1.404 RESID 96 (N): H 7.986 7.986 8.322 -0.336 RESID 97 (A): N 117.654 117.654 123.284 -5.630 RESID 97 (A): HA 3.356 3.356 4.513 -1.157 RESID 97 (A): CA 54.662 54.662 52.268 2.394 RESID 97 (A): CB 20.741 20.741 18.898 1.843 RESID 97 (A): H 6.777 6.777 7.042 -0.265 RESID 98 (I): N 125.202 125.202 126.707 -1.505 RESID 98 (I): HA 3.990 3.990 4.594 -0.604 RESID 98 (I): C 176.276 176.276 174.389 1.887 RESID 98 (I): CA 62.549 62.549 60.243 2.306 RESID 98 (I): CB 42.934 42.934 39.705 3.229 RESID 98 (I): H 8.960 8.960 7.929 1.031 RESID 99 (K): N 127.266 127.266 127.927 -0.661 RESID 99 (K): HA 3.841 3.841 4.290 -0.449 RESID 99 (K): C 175.982 175.982 174.264 1.718 RESID 99 (K): CA 57.388 57.388 53.878 3.510 RESID 99 (K): CB 35.213 35.213 35.728 -0.515 RESID 99 (K): H 8.929 8.929 8.752 0.177 RESID 100 (V): N 120.680 120.680 125.199 -4.519 RESID 100 (V): HA 4.158 4.158 4.634 -0.476 RESID 100 (V): C 174.786 174.786 174.878 -0.092 RESID 100 (V): CA 61.814 61.814 61.282 0.532 RESID 100 (V): H 7.363 7.363 8.386 -1.023 RESID 101 (N): N 127.192 127.192 126.360 0.832 RESID 101 (N): HA 5.074 5.074 5.630 -0.556 RESID 101 (N): C 175.753 175.753 174.496 1.257 RESID 101 (N): CA 51.448 51.448 52.033 -0.585 RESID 101 (N): CB 42.130 42.130 42.162 -0.032 RESID 101 (N): H 8.997 8.997 8.199 0.798 RESID 102 (N): N 118.027 118.027 120.985 -2.958 RESID 102 (N): HA 4.561 4.561 5.232 -0.671 RESID 102 (N): C 178.869 178.869 177.651 1.218 RESID 102 (N): CA 51.909 51.909 51.979 -0.070 RESID 102 (N): CB 40.117 40.117 39.694 0.423 RESID 102 (N): H 8.255 8.255 8.797 -0.542 RESID 103 (V): N 118.129 118.129 116.517 1.612 RESID 103 (V): HA 3.511 3.511 3.779 -0.268 RESID 103 (V): C 176.966 176.966 176.635 0.331 RESID 103 (V): CA 65.684 65.684 65.611 0.073 RESID 103 (V): CB 32.615 32.615 30.751 1.864 RESID 103 (V): H 8.851 8.851 8.300 0.551 RESID 104 (N): N 117.864 117.864 118.466 -0.602 RESID 104 (N): HA 4.495 4.495 4.651 -0.156 RESID 104 (N): C 176.162 176.162 176.142 0.020 RESID 104 (N): CA 54.139 54.139 53.511 0.628 RESID 104 (N): CB 40.167 40.167 38.881 1.286 RESID 104 (N): H 7.146 7.146 8.041 -0.895 RESID 105 (G): N 108.029 108.029 106.483 1.546 RESID 105 (G): C 174.349 174.349 173.919 0.430 RESID 105 (G): CA 46.019 46.019 44.962 1.057 RESID 105 (G): H 7.867 7.867 7.850 0.017 RESID 106 (N): N 119.971 119.971 119.569 0.402 RESID 106 (N): HA 4.462 4.462 4.660 -0.198 RESID 106 (N): C 175.720 175.720 174.731 0.989 RESID 106 (N): CA 53.233 53.233 52.879 0.354 RESID 106 (N): CB 40.755 40.755 39.893 0.862 RESID 106 (N): H 7.658 7.658 8.177 -0.519 RESID 107 (Q): N 127.295 127.295 122.508 4.787 RESID 107 (Q): HA 4.348 4.348 4.396 -0.048 RESID 107 (Q): C 176.582 176.582 176.426 0.156 RESID 107 (Q): CA 59.013 59.013 57.089 1.924 RESID 107 (Q): H 8.649 8.649 8.749 -0.100 RESID 108 (V): N 126.515 126.515 122.820 3.695 RESID 108 (V): HA 3.583 3.583 3.897 -0.314 RESID 108 (V): C 175.869 175.869 176.561 -0.692 RESID 108 (V): CA 63.154 63.154 64.338 -1.184 RESID 108 (V): CB 35.043 35.043 32.303 2.740 RESID 108 (V): H 9.197 9.197 7.980 1.217 RESID 109 (G): N 101.297 101.297 103.768 -2.471 RESID 109 (G): C 173.935 173.935 171.547 2.388 RESID 109 (G): CA 46.807 46.807 45.010 1.797 RESID 109 (G): H 6.612 6.612 7.424 -0.812 RESID 110 (H): N 124.572 124.572 118.975 5.597 RESID 110 (H): HA 5.064 5.064 4.799 0.265 RESID 110 (H): C 175.634 175.634 173.361 2.273 RESID 110 (H): CA 58.135 58.135 55.455 2.680 RESID 110 (H): CB 34.416 34.416 33.332 1.084 RESID 110 (H): H 8.994 8.994 8.313 0.681 RESID 111 (L): N 120.339 120.339 126.433 -6.094 RESID 111 (L): HA 3.913 3.913 4.322 -0.409 RESID 111 (L): C 177.827 177.827 176.299 1.528 RESID 111 (L): CA 56.961 56.961 54.813 2.148 RESID 111 (L): CB 44.168 44.168 43.356 0.812 RESID 111 (L): H 8.254 8.254 8.192 0.062 RESID 112 (K): N 123.707 123.707 124.158 -0.451 RESID 112 (K): HA 3.965 3.965 4.346 -0.381 RESID 112 (K): C 177.859 177.859 177.967 -0.108 RESID 112 (K): CA 58.483 58.483 57.066 1.417 RESID 112 (K): CB 35.050 35.050 32.674 2.376 RESID 112 (K): H 7.769 7.769 8.784 -1.015 RESID 113 (K): N 128.398 128.398 126.610 1.788 RESID 113 (K): HA 3.652 3.652 3.984 -0.332 RESID 113 (K): C 179.448 179.448 178.261 1.187 RESID 113 (K): CA 62.054 62.054 59.329 2.725 RESID 113 (K): CB 32.900 32.900 31.979 0.921 RESID 113 (K): H 9.618 9.618 8.837 0.781 RESID 114 (E): N 122.800 122.800 118.798 4.002 RESID 114 (E): HA 3.895 3.895 3.905 -0.010 RESID 114 (E): C 179.646 179.646 177.826 1.820 RESID 114 (E): CA 61.868 61.868 58.852 3.016 RESID 114 (E): CB 29.505 29.505 28.751 0.754 RESID 114 (E): H 9.504 9.504 8.540 0.964 RESID 115 (L): N 120.459 120.459 118.410 2.049 RESID 115 (L): HA 3.840 3.840 4.539 -0.699 RESID 115 (L): C 180.220 180.220 178.655 1.565 RESID 115 (L): CA 57.391 57.391 55.649 1.742 RESID 115 (L): CB 42.800 42.800 41.612 1.188 RESID 115 (L): H 6.999 6.999 7.554 -0.555 RESID 116 (A): N 124.933 124.933 122.130 2.803 RESID 116 (A): HA 3.564 3.564 4.080 -0.516 RESID 116 (A): C 179.793 179.793 179.944 -0.151 RESID 116 (A): CA 56.887 56.887 55.084 1.803 RESID 116 (A): CB 18.256 18.256 18.269 -0.013 RESID 116 (A): H 8.268 8.268 8.566 -0.298 RESID 117 (G): N 102.618 102.618 105.747 -3.129 RESID 117 (G): C 179.378 179.378 175.348 4.030 RESID 117 (G): CA 47.648 47.648 46.551 1.097 RESID 117 (G): H 7.850 7.850 8.053 -0.203 RESID 118 (A): N 121.834 121.834 124.427 -2.593 RESID 118 (A): HA 3.347 3.347 3.664 -0.317 RESID 118 (A): C 175.710 175.710 179.670 -3.960 RESID 118 (A): CA 53.830 53.830 54.152 -0.322 RESID 118 (A): CB 21.351 21.351 18.650 2.701 RESID 118 (A): H 6.711 6.711 7.352 -0.641 RESID 119 (L): N 115.513 115.513 118.881 -3.368 RESID 119 (L): HA 3.689 3.689 3.992 -0.303 RESID 119 (L): C 179.403 179.403 178.732 0.671 RESID 119 (L): CA 57.867 57.867 57.334 0.533 RESID 119 (L): CB 43.403 43.403 41.198 2.205 RESID 119 (L): H 7.751 7.751 8.058 -0.307 RESID 120 (A): N 126.169 126.169 122.517 3.652 RESID 120 (A): HA 3.396 3.396 4.004 -0.608 RESID 120 (A): C 180.028 180.028 179.651 0.377 RESID 120 (A): CA 58.470 58.470 54.809 3.661 RESID 120 (A): CB 17.311 17.311 18.025 -0.714 RESID 120 (A): H 8.677 8.677 7.796 0.881 RESID 121 (Y): N 117.202 117.202 117.409 -0.207 RESID 121 (Y): HA 3.804 3.804 4.209 -0.405 RESID 121 (Y): C 179.190 179.190 178.075 1.115 RESID 121 (Y): CA 62.446 62.446 61.832 0.614 RESID 121 (Y): CB 41.175 41.175 38.135 3.040 RESID 121 (Y): H 7.814 7.814 7.737 0.077 RESID 122 (I): N 118.376 118.376 120.265 -1.889 RESID 122 (I): HA 3.221 3.221 3.840 -0.619 RESID 122 (I): C 179.567 179.567 178.139 1.428 RESID 122 (I): CA 65.709 65.709 64.499 1.210 RESID 122 (I): CB 39.364 39.364 37.949 1.415 RESID 122 (I): H 6.700 6.700 7.500 -0.800 RESID 123 (M): N 118.715 118.715 118.216 0.499 RESID 123 (M): HA 3.930 3.930 4.223 -0.293 RESID 123 (M): CA 60.578 60.578 57.294 3.284 RESID 123 (M): H 7.875 7.875 8.109 -0.234 RESID 124 (D): N 122.640 122.640 117.308 5.332 RESID 124 (D): HA 4.024 4.024 4.450 -0.426 RESID 124 (D): C 178.465 178.465 178.210 0.255 RESID 124 (D): CA 58.125 58.125 56.353 1.772 RESID 124 (D): CB 40.239 40.239 41.576 -1.337 RESID 124 (D): H 8.982 8.982 7.705 1.277 RESID 125 (N): N 114.175 114.175 116.296 -2.121 RESID 125 (N): HA 4.355 4.355 4.633 -0.278 RESID 125 (N): C 178.251 178.251 174.840 3.411 RESID 125 (N): CA 54.217 54.217 53.292 0.925 RESID 125 (N): CB 39.514 39.514 39.177 0.337 RESID 125 (N): H 6.852 6.852 7.912 -1.060 RESID 126 (K): N 117.400 117.400 115.932 1.468 RESID 126 (K): HA 3.637 3.637 4.107 -0.470 RESID 126 (K): C 173.105 173.105 175.925 -2.820 RESID 126 (K): CA 58.019 58.019 56.860 1.159 RESID 126 (K): CB 29.937 29.937 29.157 0.780 RESID 126 (K): H 7.470 7.470 7.903 -0.433 RESID 127 (L): N 116.607 116.607 117.166 -0.559 RESID 127 (L): HA 3.888 3.888 4.209 -0.321 RESID 127 (L): C 177.241 177.241 176.239 1.002 RESID 127 (L): CA 57.037 57.037 56.050 0.987 RESID 127 (L): CB 44.944 44.944 42.542 2.401 RESID 127 (L): H 8.129 8.129 7.747 0.382 RESID 128 (A): N 116.230 116.230 115.953 0.277 RESID 128 (A): HA 4.556 4.556 5.052 -0.496 RESID 128 (A): C 177.739 177.739 175.802 1.937 RESID 128 (A): CA 51.924 51.924 51.214 0.710 RESID 128 (A): CB 23.349 23.349 22.054 1.295 RESID 128 (A): H 6.989 6.989 7.345 -0.356 RESID 129 (Q): N 122.261 122.261 121.288 0.973 RESID 129 (Q): HA 4.193 4.193 4.663 -0.470 RESID 129 (Q): C 176.405 176.405 175.270 1.135 RESID 129 (Q): CA 56.131 56.131 54.322 1.808 RESID 129 (Q): CB 31.112 31.112 29.168 1.944 RESID 129 (Q): H 9.297 9.297 8.604 0.693 RESID 130 (I): N 124.990 124.990 128.235 -3.245 RESID 130 (I): HA 4.389 4.389 4.593 -0.204 RESID 130 (I): C 175.622 175.622 175.378 0.244 RESID 130 (I): CA 61.128 61.128 60.989 0.139 RESID 130 (I): CB 40.502 40.502 37.220 3.282 RESID 130 (I): H 8.241 8.241 8.882 -0.641 RESID 131 (E): N 127.920 127.920 128.768 -0.848 RESID 131 (E): HA 4.459 4.459 4.598 -0.139 RESID 131 (E): C 176.434 176.434 175.832 0.602 RESID 131 (E): CA 55.043 55.043 55.590 -0.547 RESID 131 (E): H 8.550 8.550 8.606 -0.056 RESID 132 (G): N 110.782 110.782 113.085 -2.303 RESID 132 (G): C 176.678 176.678 173.051 3.627 RESID 132 (G): CA 45.486 45.486 44.039 1.447 RESID 132 (G): H 8.803 8.803 8.326 0.477 RESID 133 (V): N 122.743 122.743 123.268 -0.525 RESID 133 (V): HA 4.458 4.458 4.597 -0.139 RESID 133 (V): C 171.962 171.962 174.567 -2.605 RESID 133 (V): CA 60.701 60.701 62.036 -1.335 RESID 133 (V): CB 37.576 37.576 36.771 0.805 RESID 133 (V): H 8.218 8.218 8.823 -0.605 RESID 134 (V): N 129.436 129.436 126.492 2.944 RESID 134 (V): HA 4.246 4.246 4.720 -0.474 RESID 134 (V): C 175.045 175.045 174.671 0.374 RESID 134 (V): CA 60.410 60.410 59.407 1.003 RESID 134 (V): H 7.724 7.724 8.301 -0.577 RESID 135 (P): HA 4.009 4.009 4.534 -0.525 RESID 135 (P): CA 64.896 64.896 64.126 0.770 RESID 135 (P): CB 32.700 32.700 31.983 0.717 RESID 136 (F): N 114.326 114.326 117.827 -3.501 RESID 136 (F): HA 4.151 4.151 4.452 -0.301 RESID 136 (F): C 176.141 176.141 177.035 -0.894 RESID 136 (F): CA 56.884 56.884 59.703 -2.819 RESID 136 (F): CB 39.774 39.774 39.002 0.772 RESID 136 (F): H 6.836 6.836 8.191 -1.355 RESID 137 (G): N 104.766 104.766 105.678 -0.912 RESID 137 (G): C 174.293 174.293 174.440 -0.147 RESID 137 (G): CA 46.785 46.785 44.989 1.796 RESID 137 (G): H 8.246 8.246 8.378 -0.132 RESID 138 (A): N 121.881 121.881 119.017 2.864 RESID 138 (A): HA 3.781 3.781 3.935 -0.154 RESID 138 (A): C 176.160 176.160 176.828 -0.668 RESID 138 (A): CA 54.910 54.910 53.252 1.658 RESID 138 (A): CB 19.327 19.327 17.452 1.875 RESID 138 (A): H 8.006 8.006 8.337 -0.331 RESID 139 (N): N 113.333 113.333 116.317 -2.984 RESID 139 (N): HA 4.453 4.453 4.505 -0.052 RESID 139 (N): C 178.321 178.321 175.482 2.839 RESID 139 (N): CA 53.258 53.258 54.511 -1.253 RESID 139 (N): CB 39.189 39.189 38.824 0.365 RESID 139 (N): H 7.816 7.816 8.077 -0.261 RESID 140 (N): N 122.304 122.304 118.025 4.279 RESID 140 (N): HA 4.091 4.091 4.747 -0.656 RESID 140 (N): C 176.004 176.004 174.653 1.351 RESID 140 (N): CA 54.250 54.250 53.208 1.042 RESID 140 (N): CB 40.114 40.114 38.779 1.335 RESID 140 (N): H 7.583 7.583 8.262 -0.679 RESID 141 (A): N 121.529 121.529 126.422 -4.893 RESID 141 (A): HA 3.629 3.629 4.096 -0.467 RESID 141 (A): C 175.797 175.797 177.361 -1.564 RESID 141 (A): CA 54.391 54.391 53.215 1.176 RESID 141 (A): CB 20.390 20.390 18.868 1.522 RESID 141 (A): H 7.986 7.986 8.415 -0.429 RESID 142 (F): N 113.439 113.439 117.827 -4.388 RESID 142 (F): C 178.900 178.900 175.463 3.437 RESID 142 (F): CB 42.402 42.402 39.434 2.968 RESID 142 (F): H 8.092 8.092 7.446 0.646 RESID 143 (T): N 114.555 114.555 118.212 -3.657 RESID 143 (T): HA 5.039 5.039 4.348 0.691 RESID 143 (T): C 177.259 177.259 174.867 2.392 RESID 143 (T): CA 61.022 61.022 63.392 -2.370 RESID 143 (T): H 7.856 7.856 8.494 -0.638 RESID 144 (M): N 123.225 123.225 125.784 -2.559 RESID 144 (M): HA 4.861 4.861 4.875 -0.014 RESID 144 (M): C 173.150 173.150 173.308 -0.158 RESID 144 (M): CA 53.809 53.809 51.707 2.102 RESID 144 (M): CB 37.419 37.419 31.468 5.951 RESID 144 (M): H 8.720 8.720 8.338 0.382 RESID 145 (P): HA 4.257 4.257 4.521 -0.264 RESID 145 (P): CA 63.520 63.520 62.347 1.173 RESID 145 (P): CB 33.585 33.585 32.017 1.568 RESID 146 (L): N 117.009 117.009 121.300 -4.291 RESID 146 (L): HA 4.333 4.333 4.773 -0.440 RESID 146 (L): C 174.470 174.470 174.856 -0.386 RESID 146 (L): CA 54.218 54.218 53.969 0.249 RESID 146 (L): CB 47.198 47.198 46.053 1.145 RESID 146 (L): H 7.300 7.300 8.488 -1.188 RESID 147 (H): N 128.727 128.727 127.911 0.816 RESID 147 (H): HA 4.703 4.703 4.841 -0.138 RESID 147 (H): C 175.525 175.525 173.943 1.582 RESID 147 (H): CA 56.550 56.550 56.129 0.421 RESID 147 (H): CB 33.193 33.193 30.191 3.002 RESID 147 (H): H 9.005 9.005 8.614 0.391 RESID 148 (M): N 127.504 127.504 126.854 0.650 RESID 148 (M): HA 5.093 5.093 5.586 -0.493 RESID 148 (M): C 176.063 176.063 175.516 0.547 RESID 148 (M): CA 55.102 55.102 54.494 0.608 RESID 148 (M): CB 37.754 37.754 37.398 0.356 RESID 148 (M): H 8.577 8.577 8.591 -0.014 RESID 149 (T): N 117.214 117.214 113.017 4.197 RESID 149 (T): HA 4.442 4.442 5.074 -0.632 RESID 149 (T): C 175.611 175.611 173.115 2.496 RESID 149 (T): CA 62.210 62.210 61.150 1.060 RESID 149 (T): CB 71.462 71.462 71.738 -0.276 RESID 149 (T): H 8.562 8.562 8.922 -0.360 RESID 150 (F): N 123.446 123.446 117.980 5.466 RESID 150 (F): HA 4.763 4.763 5.866 -1.103 RESID 150 (F): C 173.281 173.281 173.412 -0.131 RESID 150 (F): CA 57.166 57.166 55.523 1.643 RESID 150 (F): CB 43.215 43.215 42.098 1.117 RESID 150 (F): H 8.063 8.063 8.094 -0.031 RESID 151 (W): N 124.626 124.626 122.026 2.600 RESID 151 (W): HA 4.737 4.737 5.321 -0.584 RESID 151 (W): C 174.581 174.581 176.135 -1.554 RESID 151 (W): CA 55.662 55.662 56.175 -0.513 RESID 151 (W): CB 33.560 33.560 32.489 1.071 RESID 151 (W): H 8.705 8.705 8.483 0.222 RESID 152 (G): N 107.917 107.917 109.019 -1.102 RESID 152 (G): C 176.205 176.205 172.345 3.860 RESID 152 (G): CA 47.404 47.404 44.779 2.624 RESID 152 (G): H 8.056 8.056 9.051 -0.995 RESID 153 (K): N 121.060 121.060 119.093 1.967 RESID 153 (K): HA 4.399 4.399 4.501 -0.102 RESID 153 (K): C 172.347 172.347 177.527 -5.180 RESID 153 (K): CA 55.953 55.953 55.445 0.508 RESID 153 (K): CB 34.447 34.447 33.713 0.734 RESID 153 (K): H 8.806 8.806 8.118 0.688 RESID 154 (E): N 126.172 126.172 119.735 6.437 RESID 154 (E): HA 3.722 3.722 4.150 -0.428 RESID 154 (E): C 179.543 179.543 178.652 0.891 RESID 154 (E): CA 61.053 61.053 58.979 2.074 RESID 154 (E): CB 30.568 30.568 29.507 1.061 RESID 154 (E): H 9.110 9.110 8.749 0.361 RESID 155 (E): N 116.044 116.044 119.281 -3.237 RESID 155 (E): HA 3.939 3.939 4.039 -0.100 RESID 155 (E): C 179.288 179.288 178.570 0.718 RESID 155 (E): CA 59.609 59.609 59.117 0.492 RESID 155 (E): CB 29.862 29.862 29.101 0.761 RESID 155 (E): H 9.054 9.054 8.612 0.442 RESID 156 (N): N 117.975 117.975 118.162 -0.187 RESID 156 (N): HA 4.861 4.861 4.577 0.284 RESID 156 (N): C 177.764 177.764 177.179 0.585 RESID 156 (N): CA 53.787 53.787 56.234 -2.447 RESID 156 (N): CB 41.140 41.140 38.342 2.798 RESID 156 (N): H 8.049 8.049 8.381 -0.332 RESID 157 (R): N 123.887 123.887 120.679 3.208 RESID 157 (R): HA 1.923 1.923 3.715 -1.792 RESID 157 (R): C 175.069 175.069 177.465 -2.396 RESID 157 (R): CA 61.298 61.298 59.625 1.673 RESID 157 (R): CB 32.175 32.175 29.702 2.473 RESID 157 (R): H 7.438 7.438 8.177 -0.739 RESID 158 (K): N 120.763 120.763 120.575 0.188 RESID 158 (K): HA 3.557 3.557 4.068 -0.511 RESID 158 (K): C 179.222 179.222 178.211 1.011 RESID 158 (K): CA 60.250 60.250 59.180 1.070 RESID 158 (K): CB 32.547 32.547 32.365 0.182 RESID 158 (K): H 8.281 8.281 7.397 0.884 RESID 159 (A): N 122.126 122.126 122.184 -0.058 RESID 159 (A): HA 3.815 3.815 4.015 -0.200 RESID 159 (A): C 178.401 178.401 179.499 -1.098 RESID 159 (A): CA 55.847 55.847 54.995 0.852 RESID 159 (A): CB 19.474 19.474 18.266 1.208 RESID 159 (A): H 7.869 7.869 7.434 0.435 RESID 160 (V): N 118.843 118.843 118.015 0.828 RESID 160 (V): HA 3.027 3.027 3.668 -0.641 RESID 160 (V): C 182.541 182.541 177.148 5.393 RESID 160 (V): CA 68.174 68.174 65.415 2.759 RESID 160 (V): CB 32.228 32.228 31.952 0.276 RESID 160 (V): H 7.400 7.400 7.911 -0.511 RESID 161 (S): N 115.825 115.825 115.141 0.684 RESID 161 (S): HA 3.494 3.494 4.081 -0.587 RESID 161 (S): C 177.700 177.700 176.687 1.013 RESID 161 (S): CA 63.517 63.517 62.194 1.323 RESID 161 (S): CB 63.530 63.530 62.550 0.980 RESID 161 (S): H 7.781 7.781 7.419 0.362 RESID 162 (D): N 122.654 122.654 121.711 0.943 RESID 162 (D): HA 4.024 4.024 4.334 -0.310 RESID 162 (D): C 181.188 181.188 178.163 3.025 RESID 162 (D): CA 58.147 58.147 56.985 1.162 RESID 162 (D): CB 40.761 40.761 40.803 -0.042 RESID 162 (D): H 9.024 9.024 8.111 0.913 RESID 163 (Q): N 121.737 121.737 119.134 2.603 RESID 163 (Q): HA 3.917 3.917 4.043 -0.126 RESID 163 (Q): C 179.677 179.677 178.712 0.965 RESID 163 (Q): CA 58.897 58.897 58.838 0.059 RESID 163 (Q): CB 27.137 27.137 28.820 -1.683 RESID 163 (Q): H 7.306 7.306 7.552 -0.246 RESID 164 (L): N 118.164 118.164 119.746 -1.582 RESID 164 (L): HA 3.745 3.745 4.126 -0.381 RESID 164 (L): C 178.357 178.357 179.372 -1.015 RESID 164 (L): CA 59.308 59.308 57.640 1.668 RESID 164 (L): CB 41.517 41.517 41.704 -0.187 RESID 164 (L): H 7.537 7.537 7.897 -0.360 RESID 165 (K): N 122.529 122.529 119.569 2.960 RESID 165 (K): HA 3.908 3.908 3.999 -0.091 RESID 165 (K): C 180.698 180.698 178.474 2.224 RESID 165 (K): CA 60.571 60.571 59.608 0.963 RESID 165 (K): CB 33.353 33.353 32.393 0.960 RESID 165 (K): H 8.155 8.155 8.046 0.109 RESID 166 (K): N 121.075 121.075 117.665 3.410 RESID 166 (K): HA 3.667 3.667 4.039 -0.372 RESID 166 (K): C 181.334 181.334 178.568 2.766 RESID 166 (K): CA 59.706 59.706 58.457 1.249 RESID 166 (K): H 7.549 7.549 7.660 -0.111 RESID 167 (H): N 116.575 116.575 116.909 -0.334 RESID 167 (H): HA 4.151 4.151 4.512 -0.361 RESID 167 (H): C 177.661 177.661 176.398 1.263 RESID 167 (H): CA 56.833 56.833 56.928 -0.096 RESID 167 (H): CB 33.847 33.847 30.142 3.705 RESID 167 (H): H 7.033 7.033 7.619 -0.586 RESID 168 (G): N 107.239 107.239 107.185 0.054 RESID 168 (G): C 174.754 174.754 174.010 0.744 RESID 168 (G): CA 46.379 46.379 45.703 0.676 RESID 168 (G): H 7.472 7.472 7.834 -0.362 RESID 169 (F): N 120.389 120.389 120.704 -0.315 RESID 169 (F): C 174.695 174.695 173.294 1.401 RESID 169 (F): CB 42.999 42.999 42.749 0.249 RESID 169 (F): H 7.674 7.674 7.423 0.251 RESID 170 (K): N 121.445 121.445 121.181 0.264 RESID 170 (K): HA 4.070 4.070 4.606 -0.536 RESID 170 (K): C 174.927 174.927 173.899 1.028 RESID 170 (K): CA 56.553 56.553 55.531 1.022 RESID 170 (K): CB 35.661 35.661 34.709 0.952 RESID 170 (K): H 8.062 8.062 8.194 -0.132 N HA C CA CB H RESID 52 (D): 0.013 -0.268 -0.976 -0.754 0.846 -0.307 RESID 53 (E): 2.710 -0.286 -0.440 -0.270 1.823 0.050 RESID 54 (E): 5.474 -0.547 0.370 1.741 0.753 0.441 RESID 55 (V): 6.614 -0.155 1.130 0.069 2.026 0.617 RESID 56 (D): 3.895 -0.497 1.440 2.270 -1.117 0.151 RESID 57 (S): -3.423 -0.505 -0.364 0.239 1.703 -0.924 RESID 58 (V): -0.574 -0.243 0.019 0.493 1.728 0.692 RESID 59 (L): 0.790 -0.361 3.098 0.475 1.028 0.074 RESID 60 (F): 1.364 0.212 2.308 -3.065 -3.016 1.042 RESID 61 (G): 0.592 ----- 0.177 0.701 ----- 0.265 RESID 62 (S): 0.472 0.577 -1.352 0.338 2.486 0.292 RESID 63 (L): -3.304 -0.196 -0.808 -0.030 5.234 0.693 RESID 64 (R): 7.406 -0.411 1.372 0.389 0.908 -0.164 RESID 65 (G): 4.644 ----- -0.161 1.474 ----- 0.602 RESID 66 (H): 0.122 -0.083 -0.456 2.094 2.764 -1.614 RESID 67 (V): -0.276 -0.145 0.177 0.683 0.461 0.765 RESID 68 (V): -3.594 0.652 -0.467 -2.453 4.314 0.557 RESID 69 (G): -0.973 ----- -0.097 0.910 ----- 0.421 RESID 70 (L): -6.222 0.023 2.487 1.183 0.118 -1.005 RESID 71 (R): -0.327 -0.484 0.734 1.538 0.381 0.617 RESID 72 (Y): -2.959 -0.415 -0.916 -2.380 -1.098 -0.549 RESID 73 (Y): 1.046 -0.693 0.230 -1.982 ----- -1.742 RESID 74 (T): -2.008 0.052 0.867 -0.500 -0.648 0.058 RESID 75 (G): -0.670 ----- -0.892 1.619 ----- -1.023 RESID 76 (V): 5.622 0.085 1.621 -1.216 3.259 0.334 RESID 77 (V): -2.183 -0.326 -0.970 0.516 1.038 0.472 RESID 78 (N): -2.172 -0.167 -2.119 -0.660 1.639 -1.175 RESID 79 (N): -4.129 -0.636 3.028 -0.094 0.759 -0.780 RESID 80 (N): 3.249 -0.937 -0.057 4.174 0.162 1.080 RESID 81 (E): -1.524 -0.189 0.889 0.123 2.727 -0.544 RESID 82 (M): -1.489 -0.201 1.277 2.156 -0.273 -0.580 RESID 83 (V): -3.387 -0.939 0.815 1.240 -0.999 -0.870 RESID 84 (A): 1.674 -0.400 0.726 0.778 0.846 -0.087 RESID 85 (L): -3.067 0.314 1.114 -0.642 1.923 -0.663 RESID 86 (Q): -0.920 -0.387 1.388 1.623 1.173 0.144 RESID 87 (R): 3.449 ----- 0.606 ----- 0.485 0.604 RESID 88 (D): -7.003 0.334 ----- -1.708 0.861 -0.615 RESID 89 (P): ----- 0.070 0.934 0.894 0.924 ----- RESID 90 (N): -1.266 -0.176 -0.365 -0.861 0.384 -0.386 RESID 91 (N): 4.970 -0.852 ----- 1.844 0.833 -1.069 RESID 92 (P): ----- -0.465 0.070 0.151 0.190 ----- RESID 93 (Y): -0.112 -0.653 0.850 0.998 1.001 -0.233 RESID 94 (D): -3.131 -0.696 -0.847 -0.081 3.652 -1.667 RESID 95 (K): 5.214 -0.074 1.456 0.541 -0.176 0.669 RESID 96 (N): 2.801 -0.493 -1.179 1.165 1.404 -0.336 RESID 97 (A): -5.630 -1.157 ----- 2.394 1.843 -0.265 RESID 98 (I): -1.505 -0.604 1.887 2.306 3.229 1.031 RESID 99 (K): -0.661 -0.449 1.718 3.510 -0.515 0.177 RESID 100 (V): -4.519 -0.476 -0.092 0.532 ----- -1.023 RESID 101 (N): 0.832 -0.556 1.257 -0.585 -0.032 0.798 RESID 102 (N): -2.958 -0.671 1.218 -0.070 0.423 -0.542 RESID 103 (V): 1.612 -0.268 0.331 0.073 1.864 0.551 RESID 104 (N): -0.602 -0.156 0.020 0.628 1.286 -0.895 RESID 105 (G): 1.546 ----- 0.430 1.057 ----- 0.017 RESID 106 (N): 0.402 -0.198 0.989 0.354 0.862 -0.519 RESID 107 (Q): 4.787 -0.048 0.156 1.924 ----- -0.100 RESID 108 (V): 3.695 -0.314 -0.692 -1.184 2.740 1.217 RESID 109 (G): -2.471 ----- 2.388 1.797 ----- -0.812 RESID 110 (H): 5.597 0.265 2.273 2.680 1.084 0.681 RESID 111 (L): -6.094 -0.409 1.528 2.148 0.812 0.062 RESID 112 (K): -0.451 -0.381 -0.108 1.417 2.376 -1.015 RESID 113 (K): 1.788 -0.332 1.187 2.725 0.921 0.781 RESID 114 (E): 4.002 -0.010 1.820 3.016 0.754 0.964 RESID 115 (L): 2.049 -0.699 1.565 1.742 1.188 -0.555 RESID 116 (A): 2.803 -0.516 -0.151 1.803 -0.013 -0.298 RESID 117 (G): -3.129 ----- 4.030 1.097 ----- -0.203 RESID 118 (A): -2.593 -0.317 -3.960 -0.322 2.701 -0.641 RESID 119 (L): -3.368 -0.303 0.671 0.533 2.205 -0.307 RESID 120 (A): 3.652 -0.608 0.377 3.661 -0.714 0.881 RESID 121 (Y): -0.207 -0.405 1.115 0.614 3.040 0.077 RESID 122 (I): -1.889 -0.619 1.428 1.210 1.415 -0.800 RESID 123 (M): 0.499 -0.293 ----- 3.284 ----- -0.234 RESID 124 (D): 5.332 -0.426 0.255 1.772 -1.337 1.277 RESID 125 (N): -2.121 -0.278 3.411 0.925 0.337 -1.060 RESID 126 (K): 1.468 -0.470 -2.820 1.159 0.780 -0.433 RESID 127 (L): -0.559 -0.321 1.002 0.987 2.401 0.382 RESID 128 (A): 0.277 -0.496 1.937 0.710 1.295 -0.356 RESID 129 (Q): 0.973 -0.470 1.135 1.808 1.944 0.693 RESID 130 (I): -3.245 -0.204 0.244 0.139 3.282 -0.641 RESID 131 (E): -0.848 -0.139 0.602 -0.547 ----- -0.056 RESID 132 (G): -2.303 ----- 3.627 1.447 ----- 0.477 RESID 133 (V): -0.525 -0.139 -2.605 -1.335 0.805 -0.605 RESID 134 (V): 2.944 -0.474 0.374 1.003 ----- -0.577 RESID 135 (P): ----- -0.525 ----- 0.770 0.717 ----- RESID 136 (F): -3.501 -0.301 -0.894 -2.819 0.772 -1.355 RESID 137 (G): -0.912 ----- -0.147 1.796 ----- -0.132 RESID 138 (A): 2.864 -0.154 -0.668 1.658 1.875 -0.331 RESID 139 (N): -2.984 -0.052 2.839 -1.253 0.365 -0.261 RESID 140 (N): 4.279 -0.656 1.351 1.042 1.335 -0.679 RESID 141 (A): -4.893 -0.467 -1.564 1.176 1.522 -0.429 RESID 142 (F): -4.388 ----- 3.437 ----- 2.968 0.646 RESID 143 (T): -3.657 0.691 2.392 -2.370 ----- -0.638 RESID 144 (M): -2.559 -0.014 -0.158 2.102 5.951 0.382 RESID 145 (P): ----- -0.264 ----- 1.173 1.568 ----- RESID 146 (L): -4.291 -0.440 -0.386 0.249 1.145 -1.188 RESID 147 (H): 0.816 -0.138 1.582 0.421 3.002 0.391 RESID 148 (M): 0.650 -0.493 0.547 0.608 0.356 -0.014 RESID 149 (T): 4.197 -0.632 2.496 1.060 -0.276 -0.360 RESID 150 (F): 5.466 -1.103 -0.131 1.643 1.117 -0.031 RESID 151 (W): 2.600 -0.584 -1.554 -0.513 1.071 0.222 RESID 152 (G): -1.102 ----- 3.860 2.624 ----- -0.995 RESID 153 (K): 1.967 -0.102 -5.180 0.508 0.734 0.688 RESID 154 (E): 6.437 -0.428 0.891 2.074 1.061 0.361 RESID 155 (E): -3.237 -0.100 0.718 0.492 0.761 0.442 RESID 156 (N): -0.187 0.284 0.585 -2.447 2.798 -0.332 RESID 157 (R): 3.208 -1.792 -2.396 1.673 2.473 -0.739 RESID 158 (K): 0.188 -0.511 1.011 1.070 0.182 0.884 RESID 159 (A): -0.058 -0.200 -1.098 0.852 1.208 0.435 RESID 160 (V): 0.828 -0.641 5.393 2.759 0.276 -0.511 RESID 161 (S): 0.684 -0.587 1.013 1.323 0.980 0.362 RESID 162 (D): 0.943 -0.310 3.025 1.162 -0.042 0.913 RESID 163 (Q): 2.603 -0.126 0.965 0.059 -1.683 -0.246 RESID 164 (L): -1.582 -0.381 -1.015 1.668 -0.187 -0.360 RESID 165 (K): 2.960 -0.091 2.224 0.963 0.960 0.109 RESID 166 (K): 3.410 -0.372 2.766 1.249 ----- -0.111 RESID 167 (H): -0.334 -0.361 1.263 -0.096 3.705 -0.586 RESID 168 (G): 0.054 ----- 0.744 0.676 ----- -0.362 RESID 169 (F): -0.315 ----- 1.401 ----- 0.249 0.251 RESID 170 (K): 0.264 -0.536 1.028 1.022 0.952 -0.132 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 115 Average Difference: -0.143 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 128 Average Difference: 0.323 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.704 ppm Count: 114 Average Difference: -0.625 +/- 1.593 ppm DATA CS_STAT_INFO CA RMS: 1.541 ppm Count: 117 Average Difference: -0.737 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.811 ppm Count: 101 Average Difference: -1.175 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 115 Average Difference: 0.098 +/- 0.670 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.378 -0.246 RESID 51 (S): C 175.388 175.388 175.354 0.034 RESID 51 (S): CA 59.546 59.546 61.177 -1.631 RESID 51 (S): CB 64.627 64.627 62.906 1.721 RESID 52 (D): N 122.751 122.751 117.863 4.888 RESID 52 (D): HA 4.228 4.228 4.504 -0.276 RESID 52 (D): C 177.122 177.122 177.488 -0.366 RESID 52 (D): CA 55.747 55.747 56.171 -0.424 RESID 52 (D): CB 41.668 41.668 40.391 1.278 RESID 52 (D): H 8.271 8.271 8.567 -0.296 RESID 53 (E): N 120.650 120.650 119.415 1.235 RESID 53 (E): HA 3.915 3.915 4.314 -0.399 RESID 53 (E): C 177.380 177.380 177.538 -0.158 RESID 53 (E): CA 57.670 57.670 58.039 -0.369 RESID 53 (E): CB 31.096 31.096 30.115 0.981 RESID 53 (E): H 7.911 7.911 7.635 0.276 RESID 54 (E): N 122.537 122.537 119.236 3.301 RESID 54 (E): HA 3.982 3.982 4.347 -0.365 RESID 54 (E): C 177.364 177.364 177.373 -0.009 RESID 54 (E): CA 57.235 57.235 55.938 1.297 RESID 54 (E): CB 30.913 30.913 29.384 1.529 RESID 54 (E): H 7.938 7.938 7.626 0.312 RESID 55 (V): N 121.421 121.421 114.352 7.069 RESID 55 (V): HA 3.820 3.820 3.897 -0.077 RESID 55 (V): C 176.642 176.642 176.405 0.237 RESID 55 (V): CA 63.079 63.079 64.324 -1.245 RESID 55 (V): CB 33.839 33.839 31.488 2.351 RESID 55 (V): H 7.773 7.773 7.501 0.272 RESID 56 (D): N 124.256 124.256 123.447 0.809 RESID 56 (D): HA 4.321 4.321 4.681 -0.360 RESID 56 (D): C 176.628 176.628 175.442 1.186 RESID 56 (D): CA 55.306 55.306 55.061 0.245 RESID 56 (D): CB 41.796 41.796 40.254 1.542 RESID 56 (D): H 8.109 8.109 7.837 0.272 RESID 57 (S): N 116.602 116.602 119.470 -2.868 RESID 57 (S): HA 4.171 4.171 4.505 -0.334 RESID 57 (S): C 174.493 174.493 174.495 -0.002 RESID 57 (S): CA 59.127 59.127 59.148 -0.021 RESID 57 (S): CB 65.240 65.240 64.023 1.216 RESID 57 (S): H 7.650 7.650 8.488 -0.838 RESID 58 (V): N 121.062 121.062 121.923 -0.861 RESID 58 (V): HA 4.343 4.343 4.637 -0.294 RESID 58 (V): C 175.102 175.102 174.375 0.727 RESID 58 (V): CA 60.699 60.699 60.178 0.521 RESID 58 (V): CB 35.738 35.738 33.416 2.322 RESID 58 (V): H 9.140 9.140 8.901 0.239 RESID 59 (L): N 124.289 124.289 120.878 3.411 RESID 59 (L): HA 3.208 3.208 4.431 -1.223 RESID 59 (L): C 178.716 178.716 176.067 2.649 RESID 59 (L): CA 55.431 55.431 55.303 0.128 RESID 59 (L): CB 42.527 42.527 42.604 -0.077 RESID 59 (L): H 7.899 7.899 8.226 -0.327 RESID 60 (F): N 127.867 127.867 125.605 2.262 RESID 60 (F): HA 4.621 4.621 4.783 -0.162 RESID 60 (F): C 177.138 177.138 176.633 0.505 RESID 60 (F): CA 55.668 55.668 57.923 -2.255 RESID 60 (F): CB 38.542 38.542 39.836 -1.294 RESID 60 (F): H 8.895 8.895 8.541 0.354 RESID 61 (G): N 104.204 104.204 105.441 -1.237 RESID 61 (G): C 171.354 171.354 171.832 -0.478 RESID 61 (G): CA 45.147 45.147 45.274 -0.127 RESID 61 (G): H 6.803 6.803 7.910 -1.107 RESID 62 (S): N 115.283 115.283 115.787 -0.504 RESID 62 (S): HA 5.415 5.415 4.924 0.491 RESID 62 (S): C 172.742 172.742 174.165 -1.423 RESID 62 (S): CA 57.782 57.782 57.385 0.397 RESID 62 (S): CB 68.090 68.090 65.464 2.626 RESID 62 (S): H 8.545 8.545 8.477 0.068 RESID 63 (L): N 120.955 120.955 123.089 -2.134 RESID 63 (L): HA 4.320 4.320 4.831 -0.511 RESID 63 (L): C 175.455 175.455 177.074 -1.619 RESID 63 (L): CA 55.175 55.175 54.711 0.464 RESID 63 (L): CB 48.522 48.522 43.193 5.329 RESID 63 (L): H 8.641 8.641 8.316 0.325 RESID 64 (R): N 125.221 125.221 117.912 7.309 RESID 64 (R): HA 4.725 4.725 5.130 -0.405 RESID 64 (R): C 176.629 176.629 175.564 1.065 RESID 64 (R): CA 55.584 55.584 55.097 0.487 RESID 64 (R): CB 31.603 31.603 30.988 0.615 RESID 64 (R): H 8.289 8.289 8.163 0.126 RESID 65 (G): N 112.442 112.442 108.605 3.837 RESID 65 (G): C 172.784 172.784 172.485 0.299 RESID 65 (G): CA 45.566 45.566 43.930 1.636 RESID 65 (G): H 8.540 8.540 7.621 0.919 RESID 66 (H): N 117.440 117.440 117.707 -0.267 RESID 66 (H): HA 4.984 4.984 5.239 -0.255 RESID 66 (H): C 174.571 174.571 174.665 -0.094 RESID 66 (H): CA 57.791 57.791 54.119 3.672 RESID 66 (H): CB 35.851 35.851 33.263 2.588 RESID 66 (H): H 6.699 6.699 7.924 -1.225 RESID 67 (V): N 124.082 124.082 122.182 1.900 RESID 67 (V): HA 4.080 4.080 4.083 -0.003 RESID 67 (V): C 175.991 175.991 176.285 -0.294 RESID 67 (V): CA 62.350 62.350 62.440 -0.090 RESID 67 (V): CB 32.894 32.894 31.868 1.026 RESID 67 (V): H 9.347 9.347 8.732 0.615 RESID 68 (V): N 119.330 119.330 122.121 -2.791 RESID 68 (V): HA 4.983 4.983 4.728 0.255 RESID 68 (V): C 176.940 176.940 176.783 0.157 RESID 68 (V): CA 60.095 60.095 61.862 -1.767 RESID 68 (V): CB 35.866 35.866 31.912 3.954 RESID 68 (V): H 9.187 9.187 7.832 1.355 RESID 69 (G): N 108.799 108.799 109.991 -1.192 RESID 69 (G): C 176.080 176.080 175.860 0.220 RESID 69 (G): CA 47.754 47.754 47.176 0.578 RESID 69 (G): H 9.160 9.160 8.352 0.808 RESID 70 (L): N 115.170 115.170 120.121 -4.951 RESID 70 (L): HA 4.096 4.096 4.166 -0.070 RESID 70 (L): C 180.919 180.919 178.230 2.689 RESID 70 (L): CA 58.104 58.104 56.837 1.267 RESID 70 (L): CB 41.908 41.908 41.519 0.389 RESID 70 (L): H 6.761 6.761 7.987 -1.226 RESID 71 (R): N 114.239 114.239 115.486 -1.247 RESID 71 (R): HA 3.749 3.749 4.177 -0.428 RESID 71 (R): C 177.953 177.953 177.177 0.776 RESID 71 (R): CA 58.113 58.113 57.011 1.102 RESID 71 (R): CB 30.068 30.068 29.555 0.513 RESID 71 (R): H 8.167 8.167 7.791 0.376 RESID 72 (Y): N 119.348 119.348 121.593 -2.245 RESID 72 (Y): HA 3.815 3.815 4.226 -0.411 RESID 72 (Y): C 174.749 174.749 176.159 -1.410 RESID 72 (Y): CA 58.814 58.814 61.048 -2.234 RESID 72 (Y): CB 37.817 37.817 38.637 -0.820 RESID 72 (Y): H 7.333 7.333 7.889 -0.556 RESID 73 (Y): N 117.827 117.827 117.525 0.302 RESID 73 (Y): HA 3.769 3.769 4.543 -0.774 RESID 73 (Y): C 176.716 176.716 176.251 0.465 RESID 73 (Y): CA 57.384 57.384 59.247 -1.863 RESID 73 (Y): H 6.986 6.986 8.717 -1.731 RESID 74 (T): N 108.253 108.253 109.407 -1.154 RESID 74 (T): HA 4.339 4.339 4.392 -0.053 RESID 74 (T): C 177.109 177.109 174.818 2.291 RESID 74 (T): CA 61.869 61.869 61.947 -0.078 RESID 74 (T): CB 70.817 70.817 70.462 0.355 RESID 74 (T): H 8.350 8.350 8.270 0.080 RESID 75 (G): N 111.655 111.655 110.873 0.782 RESID 75 (G): C 173.903 173.903 174.021 -0.118 RESID 75 (G): CA 47.066 47.066 44.891 2.175 RESID 75 (G): H 7.589 7.589 8.381 -0.792 RESID 76 (V): N 122.677 122.677 115.664 7.013 RESID 76 (V): HA 4.159 4.159 4.329 -0.170 RESID 76 (V): C 176.771 176.771 175.504 1.267 RESID 76 (V): CA 61.795 61.795 61.408 0.387 RESID 76 (V): CB 35.413 35.413 32.594 2.819 RESID 76 (V): H 7.683 7.683 7.502 0.181 RESID 77 (V): N 123.680 123.680 121.980 1.700 RESID 77 (V): HA 4.057 4.057 4.454 -0.397 RESID 77 (V): C 173.920 173.920 174.241 -0.321 RESID 77 (V): CA 61.073 61.073 59.289 1.784 RESID 77 (V): CB 36.582 36.582 34.741 1.841 RESID 77 (V): H 8.470 8.470 8.117 0.353 RESID 78 (N): N 121.071 121.071 119.529 1.542 RESID 78 (N): HA 4.510 4.510 4.700 -0.190 RESID 78 (N): C 174.637 174.637 176.156 -1.519 RESID 78 (N): CA 52.136 52.136 53.585 -1.449 RESID 78 (N): CB 42.117 42.117 40.873 1.244 RESID 78 (N): H 7.519 7.519 8.506 -0.987 RESID 79 (N): N 117.674 117.674 119.698 -2.024 RESID 79 (N): HA 3.785 3.785 4.429 -0.644 RESID 79 (N): C 177.430 177.430 174.510 2.920 RESID 79 (N): CA 55.865 55.865 55.467 0.398 RESID 79 (N): CB 39.073 39.073 38.911 0.162 RESID 79 (N): H 8.069 8.069 8.899 -0.830 RESID 80 (N): N 117.097 117.097 113.897 3.200 RESID 80 (N): HA 3.835 3.835 5.098 -1.263 RESID 80 (N): C 174.497 174.497 174.287 0.210 RESID 80 (N): CA 55.890 55.890 51.972 3.918 RESID 80 (N): CB 38.364 38.364 38.785 -0.421 RESID 80 (N): H 8.810 8.810 8.281 0.529 RESID 81 (E): N 120.093 120.093 122.053 -1.960 RESID 81 (E): HA 4.056 4.056 4.179 -0.123 RESID 81 (E): C 176.013 176.013 175.878 0.135 RESID 81 (E): CA 56.903 56.903 56.505 0.398 RESID 81 (E): CB 33.459 33.459 29.659 3.800 RESID 81 (E): H 7.224 7.224 7.699 -0.475 RESID 82 (M): N 121.855 121.855 127.360 -5.505 RESID 82 (M): HA 4.633 4.633 4.622 0.011 RESID 82 (M): C 176.181 176.181 175.574 0.607 RESID 82 (M): CA 56.515 56.515 55.378 1.137 RESID 82 (M): CB 34.397 34.397 32.145 2.252 RESID 82 (M): H 7.834 7.834 8.446 -0.612 RESID 83 (V): N 112.666 112.666 117.961 -5.295 RESID 83 (V): HA 4.241 4.241 4.770 -0.529 RESID 83 (V): C 174.847 174.847 174.027 0.820 RESID 83 (V): CA 59.792 59.792 59.255 0.536 RESID 83 (V): CB 34.747 34.747 34.675 0.072 RESID 83 (V): H 7.395 7.395 7.840 -0.445 RESID 84 (A): N 124.024 124.024 122.692 1.332 RESID 84 (A): HA 4.393 4.393 4.815 -0.422 RESID 84 (A): C 176.681 176.681 175.965 0.716 RESID 84 (A): CA 51.363 51.363 50.342 1.021 RESID 84 (A): CB 22.694 22.694 22.180 0.514 RESID 84 (A): H 8.571 8.571 8.665 -0.094 RESID 85 (L): N 122.948 122.948 123.007 -0.059 RESID 85 (L): HA 4.695 4.695 4.296 0.399 RESID 85 (L): C 177.702 177.702 176.628 1.074 RESID 85 (L): CA 54.511 54.511 55.202 -0.691 RESID 85 (L): CB 43.062 43.062 42.969 0.093 RESID 85 (L): H 8.109 8.109 8.885 -0.776 RESID 86 (Q): N 124.316 124.316 120.860 3.456 RESID 86 (Q): HA 4.345 4.345 4.595 -0.250 RESID 86 (Q): C 176.050 176.050 174.474 1.576 RESID 86 (Q): CA 55.028 55.028 53.709 1.319 RESID 86 (Q): CB 33.859 33.859 32.352 1.507 RESID 86 (Q): H 8.483 8.483 8.391 0.092 RESID 87 (R): N 130.047 130.047 123.345 6.702 RESID 87 (R): C 177.068 177.068 176.295 0.773 RESID 87 (R): CB 30.030 30.030 30.707 -0.677 RESID 87 (R): H 9.130 9.130 8.414 0.716 RESID 88 (D): N 119.223 119.223 119.995 -0.772 RESID 88 (D): HA 4.908 4.908 4.607 0.301 RESID 88 (D): CA 51.677 51.677 53.168 -1.491 RESID 88 (D): CB 43.123 43.123 40.466 2.657 RESID 88 (D): H 7.849 7.849 8.557 -0.708 RESID 89 (P): HA 4.579 4.579 4.434 0.145 RESID 89 (P): C 177.589 177.589 176.040 1.549 RESID 89 (P): CA 64.305 64.305 63.669 0.636 RESID 89 (P): CB 33.195 33.195 32.513 0.682 RESID 90 (N): N 116.029 116.029 117.512 -1.483 RESID 90 (N): HA 4.446 4.446 4.621 -0.175 RESID 90 (N): C 175.263 175.263 173.799 1.464 RESID 90 (N): CA 53.252 53.252 53.531 -0.279 RESID 90 (N): CB 39.789 39.789 38.603 1.186 RESID 90 (N): H 7.583 7.583 8.148 -0.565 RESID 91 (N): N 125.053 125.053 121.238 3.815 RESID 91 (N): HA 4.296 4.296 4.729 -0.433 RESID 91 (N): CA 53.608 53.608 52.800 0.808 RESID 91 (N): CB 40.183 40.183 38.571 1.612 RESID 91 (N): H 7.068 7.068 8.406 -1.338 RESID 92 (P): HA 3.773 3.773 4.170 -0.397 RESID 92 (P): C 177.564 177.564 176.617 0.947 RESID 92 (P): CA 64.860 64.860 64.625 0.235 RESID 92 (P): CB 32.377 32.377 31.909 0.468 RESID 93 (Y): N 117.807 117.807 118.273 -0.466 RESID 93 (Y): HA 3.776 3.776 4.552 -0.776 RESID 93 (Y): C 176.938 176.938 176.084 0.854 RESID 93 (Y): CA 59.903 59.903 58.647 1.256 RESID 93 (Y): CB 39.108 39.108 38.107 1.001 RESID 93 (Y): H 7.920 7.920 7.845 0.075 RESID 94 (D): N 118.032 118.032 121.183 -3.151 RESID 94 (D): HA 4.189 4.189 4.830 -0.641 RESID 94 (D): C 176.160 176.160 176.826 -0.666 RESID 94 (D): CA 54.581 54.581 54.420 0.161 RESID 94 (D): CB 43.096 43.096 39.316 3.780 RESID 94 (D): H 6.995 6.995 8.751 -1.756 RESID 95 (K): N 127.518 127.518 121.004 6.514 RESID 95 (K): HA 3.945 3.945 4.384 -0.439 RESID 95 (K): C 178.263 178.263 176.766 1.497 RESID 95 (K): CA 59.082 59.082 58.452 0.630 RESID 95 (K): CB 32.387 32.387 32.494 -0.107 RESID 95 (K): H 8.470 8.470 7.717 0.753 RESID 96 (N): N 119.054 119.054 116.856 2.198 RESID 96 (N): HA 4.052 4.052 4.761 -0.709 RESID 96 (N): C 173.562 173.562 173.947 -0.385 RESID 96 (N): CA 54.105 54.105 53.344 0.760 RESID 96 (N): CB 39.195 39.195 38.513 0.682 RESID 96 (N): H 7.986 7.986 8.326 -0.340 RESID 97 (A): N 117.654 117.654 123.279 -5.625 RESID 97 (A): HA 3.356 3.356 4.516 -1.160 RESID 97 (A): CA 54.662 54.662 51.398 3.264 RESID 97 (A): CB 20.741 20.741 19.158 1.583 RESID 97 (A): H 6.777 6.777 7.134 -0.357 RESID 98 (I): N 125.202 125.202 124.791 0.411 RESID 98 (I): HA 3.990 3.990 4.460 -0.470 RESID 98 (I): C 176.276 176.276 175.071 1.205 RESID 98 (I): CA 62.549 62.549 60.716 1.833 RESID 98 (I): CB 42.934 42.934 39.456 3.478 RESID 98 (I): H 8.960 8.960 8.011 0.949 RESID 99 (K): N 127.266 127.266 128.950 -1.684 RESID 99 (K): HA 3.841 3.841 4.364 -0.523 RESID 99 (K): C 175.982 175.982 174.546 1.436 RESID 99 (K): CA 57.388 57.388 54.153 3.235 RESID 99 (K): CB 35.213 35.213 34.073 1.140 RESID 99 (K): H 8.929 8.929 8.348 0.581 RESID 100 (V): N 120.680 120.680 126.356 -5.676 RESID 100 (V): HA 4.158 4.158 4.389 -0.231 RESID 100 (V): C 174.786 174.786 174.714 0.072 RESID 100 (V): CA 61.814 61.814 61.235 0.579 RESID 100 (V): H 7.363 7.363 8.123 -0.760 RESID 101 (N): N 127.192 127.192 124.126 3.066 RESID 101 (N): HA 5.074 5.074 5.507 -0.433 RESID 101 (N): C 175.753 175.753 174.324 1.429 RESID 101 (N): CA 51.448 51.448 52.038 -0.590 RESID 101 (N): CB 42.130 42.130 41.659 0.471 RESID 101 (N): H 8.997 8.997 8.682 0.315 RESID 102 (N): N 118.027 118.027 118.103 -0.076 RESID 102 (N): HA 4.561 4.561 4.969 -0.408 RESID 102 (N): C 178.869 178.869 176.499 2.370 RESID 102 (N): CA 51.909 51.909 51.998 -0.089 RESID 102 (N): CB 40.117 40.117 40.190 -0.073 RESID 102 (N): H 8.255 8.255 8.267 -0.012 RESID 103 (V): N 118.129 118.129 114.751 3.378 RESID 103 (V): HA 3.511 3.511 3.846 -0.335 RESID 103 (V): C 176.966 176.966 177.039 -0.073 RESID 103 (V): CA 65.684 65.684 65.200 0.484 RESID 103 (V): CB 32.615 32.615 31.556 1.059 RESID 103 (V): H 8.851 8.851 8.091 0.759 RESID 104 (N): N 117.864 117.864 117.611 0.253 RESID 104 (N): HA 4.495 4.495 4.598 -0.103 RESID 104 (N): C 176.162 176.162 176.013 0.149 RESID 104 (N): CA 54.139 54.139 53.233 0.905 RESID 104 (N): CB 40.167 40.167 38.478 1.689 RESID 104 (N): H 7.146 7.146 8.122 -0.976 RESID 105 (G): N 108.029 108.029 107.221 0.808 RESID 105 (G): C 174.349 174.349 173.993 0.356 RESID 105 (G): CA 46.019 46.019 44.812 1.206 RESID 105 (G): H 7.867 7.867 7.814 0.053 RESID 106 (N): N 119.971 119.971 121.003 -1.032 RESID 106 (N): HA 4.462 4.462 4.674 -0.212 RESID 106 (N): C 175.720 175.720 174.851 0.869 RESID 106 (N): CA 53.233 53.233 52.964 0.269 RESID 106 (N): CB 40.755 40.755 39.102 1.653 RESID 106 (N): H 7.658 7.658 8.535 -0.877 RESID 107 (Q): N 127.295 127.295 124.117 3.178 RESID 107 (Q): HA 4.348 4.348 4.337 0.011 RESID 107 (Q): C 176.582 176.582 174.695 1.887 RESID 107 (Q): CA 59.013 59.013 56.365 2.648 RESID 107 (Q): H 8.649 8.649 8.811 -0.162 RESID 108 (V): N 126.515 126.515 123.769 2.746 RESID 108 (V): HA 3.583 3.583 4.350 -0.767 RESID 108 (V): C 175.869 175.869 174.258 1.611 RESID 108 (V): CA 63.154 63.154 61.105 2.049 RESID 108 (V): CB 35.043 35.043 33.952 1.091 RESID 108 (V): H 9.197 9.197 7.936 1.261 RESID 109 (G): N 101.297 101.297 105.818 -4.521 RESID 109 (G): C 173.935 173.935 172.000 1.935 RESID 109 (G): CA 46.807 46.807 43.758 3.049 RESID 109 (G): H 6.612 6.612 7.636 -1.024 RESID 110 (H): N 124.572 124.572 118.515 6.057 RESID 110 (H): HA 5.064 5.064 5.058 0.006 RESID 110 (H): C 175.634 175.634 173.766 1.868 RESID 110 (H): CA 58.135 58.135 55.583 2.552 RESID 110 (H): CB 34.416 34.416 34.071 0.346 RESID 110 (H): H 8.994 8.994 8.442 0.552 RESID 111 (L): N 120.339 120.339 122.101 -1.762 RESID 111 (L): HA 3.913 3.913 4.711 -0.798 RESID 111 (L): C 177.827 177.827 176.119 1.708 RESID 111 (L): CA 56.961 56.961 52.535 4.426 RESID 111 (L): CB 44.168 44.168 44.126 0.042 RESID 111 (L): H 8.254 8.254 8.294 -0.040 RESID 112 (K): N 123.707 123.707 124.902 -1.195 RESID 112 (K): HA 3.965 3.965 4.252 -0.287 RESID 112 (K): C 177.859 177.859 177.946 -0.087 RESID 112 (K): CA 58.483 58.483 55.952 2.531 RESID 112 (K): CB 35.050 35.050 32.618 2.432 RESID 112 (K): H 7.769 7.769 8.611 -0.842 RESID 113 (K): N 128.398 128.398 126.350 2.048 RESID 113 (K): HA 3.652 3.652 4.071 -0.419 RESID 113 (K): C 179.448 179.448 177.986 1.462 RESID 113 (K): CA 62.054 62.054 59.081 2.973 RESID 113 (K): CB 32.900 32.900 32.059 0.842 RESID 113 (K): H 9.618 9.618 8.814 0.804 RESID 114 (E): N 122.800 122.800 119.186 3.614 RESID 114 (E): HA 3.895 3.895 3.834 0.061 RESID 114 (E): C 179.646 179.646 177.088 2.558 RESID 114 (E): CA 61.868 61.868 58.401 3.467 RESID 114 (E): CB 29.505 29.505 28.357 1.149 RESID 114 (E): H 9.504 9.504 8.225 1.279 RESID 115 (L): N 120.459 120.459 118.173 2.286 RESID 115 (L): HA 3.840 3.840 4.221 -0.381 RESID 115 (L): C 180.220 180.220 179.424 0.796 RESID 115 (L): CA 57.391 57.391 56.527 0.864 RESID 115 (L): CB 42.800 42.800 41.168 1.632 RESID 115 (L): H 6.999 6.999 7.505 -0.506 RESID 116 (A): N 124.933 124.933 120.973 3.960 RESID 116 (A): HA 3.564 3.564 4.132 -0.568 RESID 116 (A): C 179.793 179.793 179.620 0.173 RESID 116 (A): CA 56.887 56.887 54.630 2.257 RESID 116 (A): CB 18.256 18.256 18.101 0.155 RESID 116 (A): H 8.268 8.268 8.585 -0.317 RESID 117 (G): N 102.618 102.618 106.523 -3.905 RESID 117 (G): C 179.378 179.378 174.442 4.936 RESID 117 (G): CA 47.648 47.648 46.380 1.268 RESID 117 (G): H 7.850 7.850 7.815 0.035 RESID 118 (A): N 121.834 121.834 122.230 -0.396 RESID 118 (A): HA 3.347 3.347 4.051 -0.704 RESID 118 (A): C 175.710 175.710 178.847 -3.137 RESID 118 (A): CA 53.830 53.830 53.852 -0.022 RESID 118 (A): CB 21.351 21.351 19.582 1.769 RESID 118 (A): H 6.711 6.711 7.159 -0.448 RESID 119 (L): N 115.513 115.513 119.106 -3.593 RESID 119 (L): HA 3.689 3.689 4.179 -0.490 RESID 119 (L): C 179.403 179.403 179.357 0.046 RESID 119 (L): CA 57.867 57.867 57.007 0.861 RESID 119 (L): CB 43.403 43.403 40.586 2.817 RESID 119 (L): H 7.751 7.751 7.533 0.218 RESID 120 (A): N 126.169 126.169 120.482 5.687 RESID 120 (A): HA 3.396 3.396 4.127 -0.731 RESID 120 (A): C 180.028 180.028 179.223 0.805 RESID 120 (A): CA 58.470 58.470 54.523 3.947 RESID 120 (A): CB 17.311 17.311 18.154 -0.842 RESID 120 (A): H 8.677 8.677 8.321 0.356 RESID 121 (Y): N 117.202 117.202 120.906 -3.704 RESID 121 (Y): HA 3.804 3.804 4.151 -0.347 RESID 121 (Y): C 179.190 179.190 177.619 1.571 RESID 121 (Y): CA 62.446 62.446 62.166 0.280 RESID 121 (Y): CB 41.175 41.175 38.676 2.499 RESID 121 (Y): H 7.814 7.814 7.491 0.323 RESID 122 (I): N 118.376 118.376 119.853 -1.477 RESID 122 (I): HA 3.221 3.221 3.702 -0.481 RESID 122 (I): C 179.567 179.567 177.847 1.720 RESID 122 (I): CA 65.709 65.709 64.925 0.784 RESID 122 (I): CB 39.364 39.364 37.950 1.414 RESID 122 (I): H 6.700 6.700 7.798 -1.098 RESID 123 (M): N 118.715 118.715 120.164 -1.449 RESID 123 (M): HA 3.930 3.930 4.027 -0.097 RESID 123 (M): CA 60.578 60.578 59.297 1.280 RESID 123 (M): H 7.875 7.875 8.069 -0.194 RESID 124 (D): N 122.640 122.640 119.437 3.203 RESID 124 (D): HA 4.024 4.024 4.403 -0.379 RESID 124 (D): C 178.465 178.465 177.884 0.581 RESID 124 (D): CA 58.125 58.125 56.572 1.553 RESID 124 (D): CB 40.239 40.239 40.890 -0.651 RESID 124 (D): H 8.982 8.982 8.014 0.968 RESID 125 (N): N 114.175 114.175 115.228 -1.053 RESID 125 (N): HA 4.355 4.355 4.663 -0.308 RESID 125 (N): C 178.251 178.251 174.044 4.207 RESID 125 (N): CA 54.217 54.217 53.417 0.800 RESID 125 (N): CB 39.514 39.514 38.783 0.731 RESID 125 (N): H 6.852 6.852 7.777 -0.925 RESID 126 (K): N 117.400 117.400 115.841 1.559 RESID 126 (K): HA 3.637 3.637 3.879 -0.242 RESID 126 (K): C 173.105 173.105 176.362 -3.257 RESID 126 (K): CA 58.019 58.019 57.204 0.815 RESID 126 (K): CB 29.937 29.937 29.413 0.524 RESID 126 (K): H 7.470 7.470 7.644 -0.174 RESID 127 (L): N 116.607 116.607 116.471 0.136 RESID 127 (L): HA 3.888 3.888 4.092 -0.204 RESID 127 (L): C 177.241 177.241 176.548 0.693 RESID 127 (L): CA 57.037 57.037 56.834 0.203 RESID 127 (L): CB 44.944 44.944 42.626 2.318 RESID 127 (L): H 8.129 8.129 7.954 0.175 RESID 128 (A): N 116.230 116.230 114.291 1.939 RESID 128 (A): HA 4.556 4.556 4.297 0.259 RESID 128 (A): C 177.739 177.739 175.386 2.353 RESID 128 (A): CA 51.924 51.924 51.103 0.820 RESID 128 (A): CB 23.349 23.349 21.500 1.849 RESID 128 (A): H 6.989 6.989 7.327 -0.338 RESID 129 (Q): N 122.261 122.261 118.808 3.453 RESID 129 (Q): HA 4.193 4.193 4.341 -0.148 RESID 129 (Q): C 176.405 176.405 174.714 1.691 RESID 129 (Q): CA 56.131 56.131 53.570 2.561 RESID 129 (Q): CB 31.112 31.112 29.287 1.825 RESID 129 (Q): H 9.297 9.297 8.072 1.225 RESID 130 (I): N 124.990 124.990 126.251 -1.261 RESID 130 (I): HA 4.389 4.389 4.039 0.350 RESID 130 (I): C 175.622 175.622 175.388 0.234 RESID 130 (I): CA 61.128 61.128 60.270 0.858 RESID 130 (I): CB 40.502 40.502 37.039 3.463 RESID 130 (I): H 8.241 8.241 8.526 -0.285 RESID 131 (E): N 127.920 127.920 128.719 -0.799 RESID 131 (E): HA 4.459 4.459 4.604 -0.145 RESID 131 (E): C 176.434 176.434 175.768 0.666 RESID 131 (E): CA 55.043 55.043 55.634 -0.591 RESID 131 (E): H 8.550 8.550 8.473 0.077 RESID 132 (G): N 110.782 110.782 113.321 -2.539 RESID 132 (G): C 176.678 176.678 172.968 3.710 RESID 132 (G): CA 45.486 45.486 44.184 1.302 RESID 132 (G): H 8.803 8.803 8.207 0.596 RESID 133 (V): N 122.743 122.743 124.771 -2.028 RESID 133 (V): HA 4.458 4.458 4.523 -0.065 RESID 133 (V): C 171.962 171.962 174.571 -2.609 RESID 133 (V): CA 60.701 60.701 61.575 -0.874 RESID 133 (V): CB 37.576 37.576 36.549 1.027 RESID 133 (V): H 8.218 8.218 8.424 -0.206 RESID 134 (V): N 129.436 129.436 125.760 3.676 RESID 134 (V): HA 4.246 4.246 4.558 -0.312 RESID 134 (V): C 175.045 175.045 174.837 0.208 RESID 134 (V): CA 60.410 60.410 59.319 1.091 RESID 134 (V): H 7.724 7.724 8.419 -0.695 RESID 135 (P): HA 4.009 4.009 4.646 -0.637 RESID 135 (P): CA 64.896 64.896 64.498 0.398 RESID 135 (P): CB 32.700 32.700 32.050 0.650 RESID 136 (F): N 114.326 114.326 119.355 -5.029 RESID 136 (F): HA 4.151 4.151 4.428 -0.277 RESID 136 (F): C 176.141 176.141 176.391 -0.250 RESID 136 (F): CA 56.884 56.884 58.584 -1.700 RESID 136 (F): CB 39.774 39.774 39.467 0.307 RESID 136 (F): H 6.836 6.836 8.129 -1.293 RESID 137 (G): N 104.766 104.766 105.757 -0.991 RESID 137 (G): C 174.293 174.293 174.119 0.174 RESID 137 (G): CA 46.785 46.785 45.153 1.632 RESID 137 (G): H 8.246 8.246 7.926 0.320 RESID 138 (A): N 121.881 121.881 120.317 1.564 RESID 138 (A): HA 3.781 3.781 4.191 -0.410 RESID 138 (A): C 176.160 176.160 176.589 -0.429 RESID 138 (A): CA 54.910 54.910 52.490 2.420 RESID 138 (A): CB 19.327 19.327 17.630 1.697 RESID 138 (A): H 8.006 8.006 7.942 0.064 RESID 139 (N): N 113.333 113.333 118.687 -5.354 RESID 139 (N): HA 4.453 4.453 4.563 -0.110 RESID 139 (N): C 178.321 178.321 174.619 3.702 RESID 139 (N): CA 53.258 53.258 54.455 -1.197 RESID 139 (N): CB 39.189 39.189 38.940 0.249 RESID 139 (N): H 7.816 7.816 8.928 -1.112 RESID 140 (N): N 122.304 122.304 115.432 6.872 RESID 140 (N): HA 4.091 4.091 4.851 -0.760 RESID 140 (N): C 176.004 176.004 174.331 1.673 RESID 140 (N): CA 54.250 54.250 52.480 1.770 RESID 140 (N): CB 40.114 40.114 40.612 -0.498 RESID 140 (N): H 7.583 7.583 7.800 -0.217 RESID 141 (A): N 121.529 121.529 122.862 -1.333 RESID 141 (A): HA 3.629 3.629 4.191 -0.562 RESID 141 (A): C 175.797 175.797 177.501 -1.704 RESID 141 (A): CA 54.391 54.391 53.112 1.279 RESID 141 (A): CB 20.390 20.390 19.185 1.205 RESID 141 (A): H 7.986 7.986 8.296 -0.310 RESID 142 (F): N 113.439 113.439 118.588 -5.149 RESID 142 (F): C 178.900 178.900 175.759 3.141 RESID 142 (F): CB 42.402 42.402 39.072 3.329 RESID 142 (F): H 8.092 8.092 7.645 0.447 RESID 143 (T): N 114.555 114.555 116.422 -1.867 RESID 143 (T): HA 5.039 5.039 4.633 0.406 RESID 143 (T): C 177.259 177.259 173.773 3.486 RESID 143 (T): CA 61.022 61.022 62.890 -1.868 RESID 143 (T): H 7.856 7.856 8.221 -0.365 RESID 144 (M): N 123.225 123.225 122.732 0.493 RESID 144 (M): HA 4.861 4.861 4.659 0.202 RESID 144 (M): C 173.150 173.150 173.257 -0.107 RESID 144 (M): CA 53.809 53.809 51.894 1.915 RESID 144 (M): CB 37.419 37.419 33.655 3.764 RESID 144 (M): H 8.720 8.720 8.274 0.446 RESID 145 (P): HA 4.257 4.257 5.216 -0.959 RESID 145 (P): CA 63.520 63.520 62.698 0.822 RESID 145 (P): CB 33.585 33.585 32.521 1.064 RESID 146 (L): N 117.009 117.009 122.177 -5.168 RESID 146 (L): HA 4.333 4.333 4.630 -0.297 RESID 146 (L): C 174.470 174.470 174.705 -0.235 RESID 146 (L): CA 54.218 54.218 54.295 -0.077 RESID 146 (L): CB 47.198 47.198 45.682 1.516 RESID 146 (L): H 7.300 7.300 8.613 -1.313 RESID 147 (H): N 128.727 128.727 126.794 1.933 RESID 147 (H): HA 4.703 4.703 5.009 -0.306 RESID 147 (H): C 175.525 175.525 174.765 0.760 RESID 147 (H): CA 56.550 56.550 54.666 1.884 RESID 147 (H): CB 33.193 33.193 30.069 3.124 RESID 147 (H): H 9.005 9.005 8.284 0.721 RESID 148 (M): N 127.504 127.504 123.927 3.577 RESID 148 (M): HA 5.093 5.093 5.276 -0.183 RESID 148 (M): C 176.063 176.063 176.222 -0.159 RESID 148 (M): CA 55.102 55.102 54.718 0.384 RESID 148 (M): CB 37.754 37.754 36.195 1.559 RESID 148 (M): H 8.577 8.577 8.568 0.009 RESID 149 (T): N 117.214 117.214 117.216 -0.002 RESID 149 (T): HA 4.442 4.442 4.872 -0.430 RESID 149 (T): C 175.611 175.611 173.056 2.555 RESID 149 (T): CA 62.210 62.210 62.345 -0.135 RESID 149 (T): CB 71.462 71.462 70.830 0.632 RESID 149 (T): H 8.562 8.562 8.970 -0.408 RESID 150 (F): N 123.446 123.446 128.952 -5.506 RESID 150 (F): HA 4.763 4.763 5.083 -0.320 RESID 150 (F): C 173.281 173.281 173.961 -0.680 RESID 150 (F): CA 57.166 57.166 55.540 1.626 RESID 150 (F): CB 43.215 43.215 41.380 1.835 RESID 150 (F): H 8.063 8.063 8.897 -0.834 RESID 151 (W): N 124.626 124.626 124.801 -0.175 RESID 151 (W): HA 4.737 4.737 4.935 -0.198 RESID 151 (W): C 174.581 174.581 173.558 1.023 RESID 151 (W): CA 55.662 55.662 55.005 0.657 RESID 151 (W): CB 33.560 33.560 32.152 1.408 RESID 151 (W): H 8.705 8.705 8.493 0.212 RESID 152 (G): N 107.917 107.917 109.170 -1.253 RESID 152 (G): C 176.205 176.205 172.091 4.114 RESID 152 (G): CA 47.404 47.404 45.343 2.061 RESID 152 (G): H 8.056 8.056 8.021 0.035 RESID 153 (K): N 121.060 121.060 120.844 0.216 RESID 153 (K): HA 4.399 4.399 4.780 -0.381 RESID 153 (K): C 172.347 172.347 177.656 -5.309 RESID 153 (K): CA 55.953 55.953 54.524 1.429 RESID 153 (K): CB 34.447 34.447 33.551 0.896 RESID 153 (K): H 8.806 8.806 7.848 0.958 RESID 154 (E): N 126.172 126.172 122.903 3.269 RESID 154 (E): HA 3.722 3.722 4.078 -0.356 RESID 154 (E): C 179.543 179.543 177.990 1.553 RESID 154 (E): CA 61.053 61.053 59.466 1.587 RESID 154 (E): CB 30.568 30.568 29.597 0.971 RESID 154 (E): H 9.110 9.110 9.243 -0.133 RESID 155 (E): N 116.044 116.044 118.049 -2.005 RESID 155 (E): HA 3.939 3.939 4.077 -0.138 RESID 155 (E): C 179.288 179.288 178.182 1.106 RESID 155 (E): CA 59.609 59.609 58.809 0.800 RESID 155 (E): CB 29.862 29.862 29.416 0.446 RESID 155 (E): H 9.054 9.054 8.291 0.763 RESID 156 (N): N 117.975 117.975 117.430 0.545 RESID 156 (N): HA 4.861 4.861 4.813 0.048 RESID 156 (N): C 177.764 177.764 176.766 0.998 RESID 156 (N): CA 53.787 53.787 53.877 -0.090 RESID 156 (N): CB 41.140 41.140 38.837 2.303 RESID 156 (N): H 8.049 8.049 7.615 0.434 RESID 157 (R): N 123.887 123.887 119.986 3.901 RESID 157 (R): HA 1.923 1.923 2.878 -0.955 RESID 157 (R): C 175.069 175.069 177.432 -2.363 RESID 157 (R): CA 61.298 61.298 59.351 1.947 RESID 157 (R): CB 32.175 32.175 29.140 3.035 RESID 157 (R): H 7.438 7.438 7.831 -0.393 RESID 158 (K): N 120.763 120.763 119.951 0.812 RESID 158 (K): HA 3.557 3.557 4.000 -0.443 RESID 158 (K): C 179.222 179.222 177.829 1.393 RESID 158 (K): CA 60.250 60.250 58.956 1.294 RESID 158 (K): CB 32.547 32.547 32.044 0.503 RESID 158 (K): H 8.281 8.281 7.821 0.460 RESID 159 (A): N 122.126 122.126 121.378 0.748 RESID 159 (A): HA 3.815 3.815 4.083 -0.268 RESID 159 (A): C 178.401 178.401 179.980 -1.579 RESID 159 (A): CA 55.847 55.847 54.743 1.104 RESID 159 (A): CB 19.474 19.474 18.316 1.159 RESID 159 (A): H 7.869 7.869 8.044 -0.175 RESID 160 (V): N 118.843 118.843 119.363 -0.520 RESID 160 (V): HA 3.027 3.027 3.557 -0.530 RESID 160 (V): C 182.541 182.541 177.705 4.836 RESID 160 (V): CA 68.174 68.174 67.205 0.969 RESID 160 (V): CB 32.228 32.228 31.378 0.850 RESID 160 (V): H 7.400 7.400 8.245 -0.845 RESID 161 (S): N 115.825 115.825 114.909 0.916 RESID 161 (S): HA 3.494 3.494 3.968 -0.474 RESID 161 (S): C 177.700 177.700 176.598 1.102 RESID 161 (S): CA 63.517 63.517 61.803 1.714 RESID 161 (S): CB 63.530 63.530 62.708 0.822 RESID 161 (S): H 7.781 7.781 7.511 0.270 RESID 162 (D): N 122.654 122.654 120.753 1.901 RESID 162 (D): HA 4.024 4.024 4.287 -0.263 RESID 162 (D): C 181.188 181.188 178.155 3.033 RESID 162 (D): CA 58.147 58.147 57.360 0.787 RESID 162 (D): CB 40.761 40.761 40.916 -0.155 RESID 162 (D): H 9.024 9.024 8.255 0.769 RESID 163 (Q): N 121.737 121.737 119.319 2.418 RESID 163 (Q): HA 3.917 3.917 4.020 -0.103 RESID 163 (Q): C 179.677 179.677 178.398 1.279 RESID 163 (Q): CA 58.897 58.897 58.274 0.623 RESID 163 (Q): CB 27.137 27.137 28.225 -1.088 RESID 163 (Q): H 7.306 7.306 7.576 -0.270 RESID 164 (L): N 118.164 118.164 120.179 -2.015 RESID 164 (L): HA 3.745 3.745 4.078 -0.333 RESID 164 (L): C 178.357 178.357 179.606 -1.249 RESID 164 (L): CA 59.308 59.308 57.855 1.453 RESID 164 (L): CB 41.517 41.517 41.694 -0.177 RESID 164 (L): H 7.537 7.537 7.985 -0.448 RESID 165 (K): N 122.529 122.529 118.661 3.868 RESID 165 (K): HA 3.908 3.908 4.135 -0.227 RESID 165 (K): C 180.698 180.698 179.099 1.599 RESID 165 (K): CA 60.571 60.571 58.703 1.868 RESID 165 (K): CB 33.353 33.353 32.103 1.250 RESID 165 (K): H 8.155 8.155 7.773 0.382 RESID 166 (K): N 121.075 121.075 118.578 2.497 RESID 166 (K): HA 3.667 3.667 4.032 -0.365 RESID 166 (K): C 181.334 181.334 178.993 2.341 RESID 166 (K): CA 59.706 59.706 58.898 0.808 RESID 166 (K): H 7.549 7.549 7.795 -0.246 RESID 167 (H): N 116.575 116.575 116.292 0.283 RESID 167 (H): HA 4.151 4.151 4.467 -0.316 RESID 167 (H): C 177.661 177.661 176.206 1.455 RESID 167 (H): CA 56.833 56.833 57.343 -0.510 RESID 167 (H): CB 33.847 33.847 30.783 3.064 RESID 167 (H): H 7.033 7.033 8.135 -1.102 RESID 168 (G): N 107.239 107.239 108.836 -1.597 RESID 168 (G): C 174.754 174.754 173.934 0.820 RESID 168 (G): CA 46.379 46.379 45.758 0.621 RESID 168 (G): H 7.472 7.472 7.659 -0.187 RESID 169 (F): N 120.389 120.389 119.448 0.941 RESID 169 (F): C 174.695 174.695 173.613 1.082 RESID 169 (F): CB 42.999 42.999 42.767 0.232 RESID 169 (F): H 7.674 7.674 7.764 -0.090 RESID 170 (K): N 121.445 121.445 123.731 -2.286 RESID 170 (K): HA 4.070 4.070 4.730 -0.660 RESID 170 (K): C 174.927 174.927 174.413 0.514 RESID 170 (K): CA 56.553 56.553 55.399 1.154 RESID 170 (K): CB 35.661 35.661 34.854 0.807 RESID 170 (K): H 8.062 8.062 8.438 -0.376 N HA C CA CB H RESID 52 (D): 4.888 -0.276 -0.366 -0.424 1.278 -0.296 RESID 53 (E): 1.235 -0.399 -0.158 -0.369 0.981 0.276 RESID 54 (E): 3.301 -0.365 -0.009 1.297 1.529 0.312 RESID 55 (V): 7.069 -0.077 0.237 -1.245 2.351 0.272 RESID 56 (D): 0.809 -0.360 1.186 0.245 1.542 0.272 RESID 57 (S): -2.868 -0.334 -0.002 -0.021 1.216 -0.838 RESID 58 (V): -0.861 -0.294 0.727 0.521 2.322 0.239 RESID 59 (L): 3.411 -1.223 2.649 0.128 -0.077 -0.327 RESID 60 (F): 2.262 -0.162 0.505 -2.255 -1.294 0.354 RESID 61 (G): -1.237 ----- -0.478 -0.127 ----- -1.107 RESID 62 (S): -0.504 0.491 -1.423 0.397 2.626 0.068 RESID 63 (L): -2.134 -0.511 -1.619 0.464 5.329 0.325 RESID 64 (R): 7.309 -0.405 1.065 0.487 0.615 0.126 RESID 65 (G): 3.837 ----- 0.299 1.636 ----- 0.919 RESID 66 (H): -0.267 -0.255 -0.094 3.672 2.588 -1.225 RESID 67 (V): 1.900 -0.003 -0.294 -0.090 1.026 0.615 RESID 68 (V): -2.791 0.255 0.157 -1.767 3.954 1.355 RESID 69 (G): -1.192 ----- 0.220 0.578 ----- 0.808 RESID 70 (L): -4.951 -0.070 2.689 1.267 0.389 -1.226 RESID 71 (R): -1.247 -0.428 0.776 1.102 0.513 0.376 RESID 72 (Y): -2.245 -0.411 -1.410 -2.234 -0.820 -0.556 RESID 73 (Y): 0.302 -0.774 0.465 -1.863 ----- -1.731 RESID 74 (T): -1.154 -0.053 2.291 -0.078 0.355 0.080 RESID 75 (G): 0.782 ----- -0.118 2.175 ----- -0.792 RESID 76 (V): 7.013 -0.170 1.267 0.387 2.819 0.181 RESID 77 (V): 1.700 -0.397 -0.321 1.784 1.841 0.353 RESID 78 (N): 1.542 -0.190 -1.519 -1.449 1.244 -0.987 RESID 79 (N): -2.024 -0.644 2.920 0.398 0.162 -0.830 RESID 80 (N): 3.200 -1.263 0.210 3.918 -0.421 0.529 RESID 81 (E): -1.960 -0.123 0.135 0.398 3.800 -0.475 RESID 82 (M): -5.505 0.011 0.607 1.137 2.252 -0.612 RESID 83 (V): -5.295 -0.529 0.820 0.536 0.072 -0.445 RESID 84 (A): 1.332 -0.422 0.716 1.021 0.514 -0.094 RESID 85 (L): -0.059 0.399 1.074 -0.691 0.093 -0.776 RESID 86 (Q): 3.456 -0.250 1.576 1.319 1.507 0.092 RESID 87 (R): 6.702 ----- 0.773 ----- -0.677 0.716 RESID 88 (D): -0.772 0.301 ----- -1.491 2.657 -0.708 RESID 89 (P): ----- 0.145 1.549 0.636 0.682 ----- RESID 90 (N): -1.483 -0.175 1.464 -0.279 1.186 -0.565 RESID 91 (N): 3.815 -0.433 ----- 0.808 1.612 -1.338 RESID 92 (P): ----- -0.397 0.947 0.235 0.468 ----- RESID 93 (Y): -0.466 -0.776 0.854 1.256 1.001 0.075 RESID 94 (D): -3.151 -0.641 -0.666 0.161 3.780 -1.756 RESID 95 (K): 6.514 -0.439 1.497 0.630 -0.107 0.753 RESID 96 (N): 2.198 -0.709 -0.385 0.760 0.682 -0.340 RESID 97 (A): -5.625 -1.160 ----- 3.264 1.583 -0.357 RESID 98 (I): 0.411 -0.470 1.205 1.833 3.478 0.949 RESID 99 (K): -1.684 -0.523 1.436 3.235 1.140 0.581 RESID 100 (V): -5.676 -0.231 0.072 0.579 ----- -0.760 RESID 101 (N): 3.066 -0.433 1.429 -0.590 0.471 0.315 RESID 102 (N): -0.076 -0.408 2.370 -0.089 -0.073 -0.012 RESID 103 (V): 3.378 -0.335 -0.073 0.484 1.059 0.759 RESID 104 (N): 0.253 -0.103 0.149 0.905 1.689 -0.976 RESID 105 (G): 0.808 ----- 0.356 1.206 ----- 0.053 RESID 106 (N): -1.032 -0.212 0.869 0.269 1.653 -0.877 RESID 107 (Q): 3.178 0.011 1.887 2.648 ----- -0.162 RESID 108 (V): 2.746 -0.767 1.611 2.049 1.091 1.261 RESID 109 (G): -4.521 ----- 1.935 3.049 ----- -1.024 RESID 110 (H): 6.057 0.006 1.868 2.552 0.346 0.552 RESID 111 (L): -1.762 -0.798 1.708 4.426 0.042 -0.040 RESID 112 (K): -1.195 -0.287 -0.087 2.531 2.432 -0.842 RESID 113 (K): 2.048 -0.419 1.462 2.973 0.842 0.804 RESID 114 (E): 3.614 0.061 2.558 3.467 1.149 1.279 RESID 115 (L): 2.286 -0.381 0.796 0.864 1.632 -0.506 RESID 116 (A): 3.960 -0.568 0.173 2.257 0.155 -0.317 RESID 117 (G): -3.905 ----- 4.936 1.268 ----- 0.035 RESID 118 (A): -0.396 -0.704 -3.137 -0.022 1.769 -0.448 RESID 119 (L): -3.593 -0.490 0.046 0.861 2.817 0.218 RESID 120 (A): 5.687 -0.731 0.805 3.947 -0.842 0.356 RESID 121 (Y): -3.704 -0.347 1.571 0.280 2.499 0.323 RESID 122 (I): -1.477 -0.481 1.720 0.784 1.414 -1.098 RESID 123 (M): -1.449 -0.097 ----- 1.280 ----- -0.194 RESID 124 (D): 3.203 -0.379 0.581 1.553 -0.651 0.968 RESID 125 (N): -1.053 -0.308 4.207 0.800 0.731 -0.925 RESID 126 (K): 1.559 -0.242 -3.257 0.815 0.524 -0.174 RESID 127 (L): 0.136 -0.204 0.693 0.203 2.318 0.175 RESID 128 (A): 1.939 0.259 2.353 0.820 1.849 -0.338 RESID 129 (Q): 3.453 -0.148 1.691 2.561 1.825 1.225 RESID 130 (I): -1.261 0.350 0.234 0.858 3.463 -0.285 RESID 131 (E): -0.799 -0.145 0.666 -0.591 ----- 0.077 RESID 132 (G): -2.539 ----- 3.710 1.302 ----- 0.596 RESID 133 (V): -2.028 -0.065 -2.609 -0.874 1.027 -0.206 RESID 134 (V): 3.676 -0.312 0.208 1.091 ----- -0.695 RESID 135 (P): ----- -0.637 ----- 0.398 0.650 ----- RESID 136 (F): -5.029 -0.277 -0.250 -1.700 0.307 -1.293 RESID 137 (G): -0.991 ----- 0.174 1.632 ----- 0.320 RESID 138 (A): 1.564 -0.410 -0.429 2.420 1.697 0.064 RESID 139 (N): -5.354 -0.110 3.702 -1.197 0.249 -1.112 RESID 140 (N): 6.872 -0.760 1.673 1.770 -0.498 -0.217 RESID 141 (A): -1.333 -0.562 -1.704 1.279 1.205 -0.310 RESID 142 (F): -5.149 ----- 3.141 ----- 3.329 0.447 RESID 143 (T): -1.867 0.406 3.486 -1.868 ----- -0.365 RESID 144 (M): 0.493 0.202 -0.107 1.915 3.764 0.446 RESID 145 (P): ----- -0.959 ----- 0.822 1.064 ----- RESID 146 (L): -5.168 -0.297 -0.235 -0.077 1.516 -1.313 RESID 147 (H): 1.933 -0.306 0.760 1.884 3.124 0.721 RESID 148 (M): 3.577 -0.183 -0.159 0.384 1.559 0.009 RESID 149 (T): -0.002 -0.430 2.555 -0.135 0.632 -0.408 RESID 150 (F): -5.506 -0.320 -0.680 1.626 1.835 -0.834 RESID 151 (W): -0.175 -0.198 1.023 0.657 1.408 0.212 RESID 152 (G): -1.253 ----- 4.114 2.061 ----- 0.035 RESID 153 (K): 0.216 -0.381 -5.309 1.429 0.896 0.958 RESID 154 (E): 3.269 -0.356 1.553 1.587 0.971 -0.133 RESID 155 (E): -2.005 -0.138 1.106 0.800 0.446 0.763 RESID 156 (N): 0.545 0.048 0.998 -0.090 2.303 0.434 RESID 157 (R): 3.901 -0.955 -2.363 1.947 3.035 -0.393 RESID 158 (K): 0.812 -0.443 1.393 1.294 0.503 0.460 RESID 159 (A): 0.748 -0.268 -1.579 1.104 1.159 -0.175 RESID 160 (V): -0.520 -0.530 4.836 0.969 0.850 -0.845 RESID 161 (S): 0.916 -0.474 1.102 1.714 0.822 0.270 RESID 162 (D): 1.901 -0.263 3.033 0.787 -0.155 0.769 RESID 163 (Q): 2.418 -0.103 1.279 0.623 -1.088 -0.270 RESID 164 (L): -2.015 -0.333 -1.249 1.453 -0.177 -0.448 RESID 165 (K): 3.868 -0.227 1.599 1.868 1.250 0.382 RESID 166 (K): 2.497 -0.365 2.341 0.808 ----- -0.246 RESID 167 (H): 0.283 -0.316 1.455 -0.510 3.064 -1.102 RESID 168 (G): -1.597 ----- 0.820 0.621 ----- -0.187 RESID 169 (F): 0.941 ----- 1.082 ----- 0.232 -0.090 RESID 170 (K): -2.286 -0.660 0.514 1.154 0.807 -0.376 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 115 Average Difference: -0.318 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 128 Average Difference: 0.325 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.763 ppm Count: 114 Average Difference: -0.760 +/- 1.598 ppm DATA CS_STAT_INFO CA RMS: 1.561 ppm Count: 117 Average Difference: -0.834 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.761 ppm Count: 101 Average Difference: -1.262 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 115 Average Difference: 0.100 +/- 0.674 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.388 -0.256 RESID 51 (S): C 175.388 175.388 174.438 0.950 RESID 51 (S): CA 59.546 59.546 59.911 -0.365 RESID 51 (S): CB 64.627 64.627 63.021 1.606 RESID 52 (D): N 122.751 122.751 121.057 1.694 RESID 52 (D): HA 4.228 4.228 4.612 -0.384 RESID 52 (D): C 177.122 177.122 176.410 0.712 RESID 52 (D): CA 55.747 55.747 55.855 -0.107 RESID 52 (D): CB 41.668 41.668 40.716 0.952 RESID 52 (D): H 8.271 8.271 8.281 -0.010 RESID 53 (E): N 120.650 120.650 120.366 0.284 RESID 53 (E): HA 3.915 3.915 4.371 -0.456 RESID 53 (E): C 177.380 177.380 177.992 -0.612 RESID 53 (E): CA 57.670 57.670 58.173 -0.504 RESID 53 (E): CB 31.096 31.096 30.468 0.628 RESID 53 (E): H 7.911 7.911 7.821 0.090 RESID 54 (E): N 122.537 122.537 119.698 2.839 RESID 54 (E): HA 3.982 3.982 4.290 -0.308 RESID 54 (E): C 177.364 177.364 177.425 -0.061 RESID 54 (E): CA 57.235 57.235 57.376 -0.141 RESID 54 (E): CB 30.913 30.913 29.139 1.774 RESID 54 (E): H 7.938 7.938 8.083 -0.145 RESID 55 (V): N 121.421 121.421 115.059 6.362 RESID 55 (V): HA 3.820 3.820 3.922 -0.102 RESID 55 (V): C 176.642 176.642 176.043 0.599 RESID 55 (V): CA 63.079 63.079 62.988 0.091 RESID 55 (V): CB 33.839 33.839 31.666 2.174 RESID 55 (V): H 7.773 7.773 7.584 0.189 RESID 56 (D): N 124.256 124.256 122.236 2.020 RESID 56 (D): HA 4.321 4.321 4.687 -0.366 RESID 56 (D): C 176.628 176.628 175.710 0.918 RESID 56 (D): CA 55.306 55.306 53.880 1.427 RESID 56 (D): CB 41.796 41.796 41.480 0.316 RESID 56 (D): H 8.109 8.109 7.638 0.471 RESID 57 (S): N 116.602 116.602 121.300 -4.698 RESID 57 (S): HA 4.171 4.171 4.800 -0.629 RESID 57 (S): C 174.493 174.493 174.611 -0.118 RESID 57 (S): CA 59.127 59.127 58.522 0.605 RESID 57 (S): CB 65.240 65.240 63.798 1.442 RESID 57 (S): H 7.650 7.650 8.545 -0.895 RESID 58 (V): N 121.062 121.062 123.702 -2.640 RESID 58 (V): HA 4.343 4.343 4.453 -0.110 RESID 58 (V): C 175.102 175.102 175.151 -0.049 RESID 58 (V): CA 60.699 60.699 60.736 -0.037 RESID 58 (V): CB 35.738 35.738 32.662 3.076 RESID 58 (V): H 9.140 9.140 8.477 0.663 RESID 59 (L): N 124.289 124.289 128.164 -3.875 RESID 59 (L): HA 3.208 3.208 4.697 -1.489 RESID 59 (L): C 178.716 178.716 177.059 1.657 RESID 59 (L): CA 55.431 55.431 54.932 0.499 RESID 59 (L): CB 42.527 42.527 41.175 1.352 RESID 59 (L): H 7.899 7.899 8.715 -0.816 RESID 60 (F): N 127.867 127.867 128.533 -0.666 RESID 60 (F): HA 4.621 4.621 4.299 0.322 RESID 60 (F): C 177.138 177.138 176.107 1.031 RESID 60 (F): CA 55.668 55.668 60.392 -4.724 RESID 60 (F): CB 38.542 38.542 40.153 -1.611 RESID 60 (F): H 8.895 8.895 8.550 0.345 RESID 61 (G): N 104.204 104.204 103.272 0.932 RESID 61 (G): C 171.354 171.354 172.028 -0.674 RESID 61 (G): CA 45.147 45.147 44.687 0.460 RESID 61 (G): H 6.803 6.803 7.846 -1.043 RESID 62 (S): N 115.283 115.283 115.139 0.144 RESID 62 (S): HA 5.415 5.415 5.267 0.148 RESID 62 (S): C 172.742 172.742 173.944 -1.202 RESID 62 (S): CA 57.782 57.782 56.853 0.929 RESID 62 (S): CB 68.090 68.090 64.701 3.389 RESID 62 (S): H 8.545 8.545 8.397 0.148 RESID 63 (L): N 120.955 120.955 123.314 -2.359 RESID 63 (L): HA 4.320 4.320 5.018 -0.698 RESID 63 (L): C 175.455 175.455 175.326 0.129 RESID 63 (L): CA 55.175 55.175 53.597 1.578 RESID 63 (L): CB 48.522 48.522 45.459 3.063 RESID 63 (L): H 8.641 8.641 8.125 0.516 RESID 64 (R): N 125.221 125.221 117.279 7.942 RESID 64 (R): HA 4.725 4.725 5.468 -0.743 RESID 64 (R): C 176.629 176.629 174.805 1.824 RESID 64 (R): CA 55.584 55.584 54.772 0.812 RESID 64 (R): CB 31.603 31.603 33.741 -2.138 RESID 64 (R): H 8.289 8.289 8.486 -0.197 RESID 65 (G): N 112.442 112.442 107.380 5.062 RESID 65 (G): C 172.784 172.784 172.598 0.186 RESID 65 (G): CA 45.566 45.566 44.495 1.071 RESID 65 (G): H 8.540 8.540 8.607 -0.067 RESID 66 (H): N 117.440 117.440 117.032 0.408 RESID 66 (H): HA 4.984 4.984 4.982 0.002 RESID 66 (H): C 174.571 174.571 173.737 0.834 RESID 66 (H): CA 57.791 57.791 55.003 2.788 RESID 66 (H): CB 35.851 35.851 30.193 5.658 RESID 66 (H): H 6.699 6.699 8.187 -1.488 RESID 67 (V): N 124.082 124.082 124.997 -0.915 RESID 67 (V): HA 4.080 4.080 4.026 0.054 RESID 67 (V): C 175.991 175.991 176.244 -0.253 RESID 67 (V): CA 62.350 62.350 62.736 -0.386 RESID 67 (V): CB 32.894 32.894 31.573 1.321 RESID 67 (V): H 9.347 9.347 8.283 1.064 RESID 68 (V): N 119.330 119.330 125.844 -6.514 RESID 68 (V): HA 4.983 4.983 4.455 0.528 RESID 68 (V): C 176.940 176.940 177.534 -0.594 RESID 68 (V): CA 60.095 60.095 63.516 -3.421 RESID 68 (V): CB 35.866 35.866 32.019 3.848 RESID 68 (V): H 9.187 9.187 8.307 0.880 RESID 69 (G): N 108.799 108.799 109.106 -0.307 RESID 69 (G): C 176.080 176.080 176.390 -0.310 RESID 69 (G): CA 47.754 47.754 46.701 1.053 RESID 69 (G): H 9.160 9.160 8.564 0.596 RESID 70 (L): N 115.170 115.170 121.789 -6.619 RESID 70 (L): HA 4.096 4.096 4.194 -0.098 RESID 70 (L): C 180.919 180.919 178.858 2.061 RESID 70 (L): CA 58.104 58.104 57.176 0.928 RESID 70 (L): CB 41.908 41.908 41.734 0.174 RESID 70 (L): H 6.761 6.761 7.732 -0.971 RESID 71 (R): N 114.239 114.239 114.066 0.173 RESID 71 (R): HA 3.749 3.749 4.159 -0.410 RESID 71 (R): C 177.953 177.953 177.010 0.943 RESID 71 (R): CA 58.113 58.113 57.004 1.109 RESID 71 (R): CB 30.068 30.068 29.084 0.984 RESID 71 (R): H 8.167 8.167 7.586 0.581 RESID 72 (Y): N 119.348 119.348 121.416 -2.068 RESID 72 (Y): HA 3.815 3.815 4.212 -0.397 RESID 72 (Y): C 174.749 174.749 175.765 -1.016 RESID 72 (Y): CA 58.814 58.814 60.846 -2.032 RESID 72 (Y): CB 37.817 37.817 38.810 -0.993 RESID 72 (Y): H 7.333 7.333 7.791 -0.458 RESID 73 (Y): N 117.827 117.827 117.614 0.213 RESID 73 (Y): HA 3.769 3.769 4.439 -0.670 RESID 73 (Y): C 176.716 176.716 176.124 0.592 RESID 73 (Y): CA 57.384 57.384 58.934 -1.550 RESID 73 (Y): H 6.986 6.986 8.618 -1.632 RESID 74 (T): N 108.253 108.253 108.612 -0.359 RESID 74 (T): HA 4.339 4.339 4.294 0.045 RESID 74 (T): C 177.109 177.109 175.793 1.316 RESID 74 (T): CA 61.869 61.869 61.861 0.008 RESID 74 (T): CB 70.817 70.817 71.131 -0.314 RESID 74 (T): H 8.350 8.350 8.164 0.186 RESID 75 (G): N 111.655 111.655 112.232 -0.577 RESID 75 (G): C 173.903 173.903 174.053 -0.150 RESID 75 (G): CA 47.066 47.066 45.859 1.207 RESID 75 (G): H 7.589 7.589 8.558 -0.969 RESID 76 (V): N 122.677 122.677 119.722 2.955 RESID 76 (V): HA 4.159 4.159 3.947 0.212 RESID 76 (V): C 176.771 176.771 175.599 1.172 RESID 76 (V): CA 61.795 61.795 63.910 -2.115 RESID 76 (V): CB 35.413 35.413 32.332 3.081 RESID 76 (V): H 7.683 7.683 7.289 0.394 RESID 77 (V): N 123.680 123.680 126.594 -2.914 RESID 77 (V): HA 4.057 4.057 4.511 -0.455 RESID 77 (V): C 173.920 173.920 174.271 -0.351 RESID 77 (V): CA 61.073 61.073 59.947 1.127 RESID 77 (V): CB 36.582 36.582 36.114 0.468 RESID 77 (V): H 8.470 8.470 7.998 0.472 RESID 78 (N): N 121.071 121.071 125.822 -4.751 RESID 78 (N): HA 4.510 4.510 4.766 -0.256 RESID 78 (N): C 174.637 174.637 176.500 -1.863 RESID 78 (N): CA 52.136 52.136 53.053 -0.917 RESID 78 (N): CB 42.117 42.117 39.900 2.217 RESID 78 (N): H 7.519 7.519 8.838 -1.319 RESID 79 (N): N 117.674 117.674 119.212 -1.538 RESID 79 (N): HA 3.785 3.785 4.412 -0.627 RESID 79 (N): C 177.430 177.430 175.104 2.326 RESID 79 (N): CA 55.865 55.865 56.355 -0.490 RESID 79 (N): CB 39.073 39.073 38.400 0.673 RESID 79 (N): H 8.069 8.069 8.904 -0.835 RESID 80 (N): N 117.097 117.097 114.012 3.085 RESID 80 (N): HA 3.835 3.835 5.004 -1.169 RESID 80 (N): C 174.497 174.497 174.071 0.426 RESID 80 (N): CA 55.890 55.890 52.323 3.567 RESID 80 (N): CB 38.364 38.364 38.723 -0.359 RESID 80 (N): H 8.810 8.810 8.024 0.786 RESID 81 (E): N 120.093 120.093 121.889 -1.796 RESID 81 (E): HA 4.056 4.056 4.318 -0.262 RESID 81 (E): C 176.013 176.013 175.340 0.673 RESID 81 (E): CA 56.903 56.903 56.449 0.454 RESID 81 (E): CB 33.459 33.459 31.176 2.283 RESID 81 (E): H 7.224 7.224 7.762 -0.538 RESID 82 (M): N 121.855 121.855 126.645 -4.790 RESID 82 (M): HA 4.633 4.633 4.608 0.025 RESID 82 (M): C 176.181 176.181 174.939 1.242 RESID 82 (M): CA 56.515 56.515 55.883 0.632 RESID 82 (M): CB 34.397 34.397 33.621 0.776 RESID 82 (M): H 7.834 7.834 8.596 -0.762 RESID 83 (V): N 112.666 112.666 121.021 -8.355 RESID 83 (V): HA 4.241 4.241 4.573 -0.332 RESID 83 (V): C 174.847 174.847 173.683 1.164 RESID 83 (V): CA 59.792 59.792 59.510 0.282 RESID 83 (V): CB 34.747 34.747 34.335 0.412 RESID 83 (V): H 7.395 7.395 8.157 -0.762 RESID 84 (A): N 124.024 124.024 125.982 -1.958 RESID 84 (A): HA 4.393 4.393 4.987 -0.594 RESID 84 (A): C 176.681 176.681 176.131 0.550 RESID 84 (A): CA 51.363 51.363 49.828 1.535 RESID 84 (A): CB 22.694 22.694 21.541 1.153 RESID 84 (A): H 8.571 8.571 8.572 -0.001 RESID 85 (L): N 122.948 122.948 123.862 -0.914 RESID 85 (L): HA 4.695 4.695 4.424 0.271 RESID 85 (L): C 177.702 177.702 176.121 1.581 RESID 85 (L): CA 54.511 54.511 54.820 -0.309 RESID 85 (L): CB 43.062 43.062 41.221 1.841 RESID 85 (L): H 8.109 8.109 8.834 -0.725 RESID 86 (Q): N 124.316 124.316 124.636 -0.320 RESID 86 (Q): HA 4.345 4.345 4.688 -0.343 RESID 86 (Q): C 176.050 176.050 174.870 1.180 RESID 86 (Q): CA 55.028 55.028 53.564 1.464 RESID 86 (Q): CB 33.859 33.859 32.737 1.122 RESID 86 (Q): H 8.483 8.483 7.980 0.503 RESID 87 (R): N 130.047 130.047 124.363 5.684 RESID 87 (R): C 177.068 177.068 176.066 1.002 RESID 87 (R): CB 30.030 30.030 30.400 -0.370 RESID 87 (R): H 9.130 9.130 8.472 0.658 RESID 88 (D): N 119.223 119.223 123.768 -4.545 RESID 88 (D): HA 4.908 4.908 4.653 0.255 RESID 88 (D): CA 51.677 51.677 53.107 -1.430 RESID 88 (D): CB 43.123 43.123 42.465 0.659 RESID 88 (D): H 7.849 7.849 8.187 -0.338 RESID 89 (P): HA 4.579 4.579 4.399 0.180 RESID 89 (P): C 177.589 177.589 176.942 0.647 RESID 89 (P): CA 64.305 64.305 63.902 0.403 RESID 89 (P): CB 33.195 33.195 32.134 1.061 RESID 90 (N): N 116.029 116.029 116.846 -0.817 RESID 90 (N): HA 4.446 4.446 4.571 -0.125 RESID 90 (N): C 175.263 175.263 175.679 -0.416 RESID 90 (N): CA 53.252 53.252 54.680 -1.428 RESID 90 (N): CB 39.789 39.789 38.899 0.890 RESID 90 (N): H 7.583 7.583 8.003 -0.420 RESID 91 (N): N 125.053 125.053 119.344 5.709 RESID 91 (N): HA 4.296 4.296 5.197 -0.901 RESID 91 (N): CA 53.608 53.608 51.386 2.222 RESID 91 (N): CB 40.183 40.183 40.043 0.140 RESID 91 (N): H 7.068 7.068 7.830 -0.762 RESID 92 (P): HA 3.773 3.773 4.197 -0.424 RESID 92 (P): C 177.564 177.564 176.894 0.670 RESID 92 (P): CA 64.860 64.860 65.228 -0.368 RESID 92 (P): CB 32.377 32.377 31.911 0.466 RESID 93 (Y): N 117.807 117.807 115.612 2.195 RESID 93 (Y): HA 3.776 3.776 4.426 -0.650 RESID 93 (Y): C 176.938 176.938 176.261 0.677 RESID 93 (Y): CA 59.903 59.903 58.712 1.190 RESID 93 (Y): CB 39.108 39.108 38.116 0.992 RESID 93 (Y): H 7.920 7.920 7.884 0.036 RESID 94 (D): N 118.032 118.032 121.284 -3.252 RESID 94 (D): HA 4.189 4.189 4.664 -0.475 RESID 94 (D): C 176.160 176.160 176.900 -0.740 RESID 94 (D): CA 54.581 54.581 54.220 0.361 RESID 94 (D): CB 43.096 43.096 39.869 3.227 RESID 94 (D): H 6.995 6.995 8.562 -1.567 RESID 95 (K): N 127.518 127.518 123.900 3.618 RESID 95 (K): HA 3.945 3.945 4.003 -0.058 RESID 95 (K): C 178.263 178.263 176.366 1.897 RESID 95 (K): CA 59.082 59.082 58.338 0.744 RESID 95 (K): CB 32.387 32.387 32.245 0.142 RESID 95 (K): H 8.470 8.470 7.753 0.717 RESID 96 (N): N 119.054 119.054 115.232 3.822 RESID 96 (N): HA 4.052 4.052 4.772 -0.720 RESID 96 (N): C 173.562 173.562 173.844 -0.282 RESID 96 (N): CA 54.105 54.105 52.681 1.424 RESID 96 (N): CB 39.195 39.195 37.813 1.382 RESID 96 (N): H 7.986 7.986 8.050 -0.064 RESID 97 (A): N 117.654 117.654 120.760 -3.106 RESID 97 (A): HA 3.356 3.356 4.714 -1.358 RESID 97 (A): CA 54.662 54.662 50.607 4.055 RESID 97 (A): CB 20.741 20.741 20.987 -0.246 RESID 97 (A): H 6.777 6.777 7.230 -0.453 RESID 98 (I): N 125.202 125.202 124.806 0.396 RESID 98 (I): HA 3.990 3.990 4.317 -0.327 RESID 98 (I): C 176.276 176.276 173.701 2.575 RESID 98 (I): CA 62.549 62.549 60.505 2.045 RESID 98 (I): CB 42.934 42.934 41.833 1.101 RESID 98 (I): H 8.960 8.960 8.371 0.589 RESID 99 (K): N 127.266 127.266 127.602 -0.336 RESID 99 (K): HA 3.841 3.841 4.543 -0.702 RESID 99 (K): C 175.982 175.982 174.896 1.086 RESID 99 (K): CA 57.388 57.388 54.864 2.524 RESID 99 (K): CB 35.213 35.213 34.459 0.754 RESID 99 (K): H 8.929 8.929 8.606 0.323 RESID 100 (V): N 120.680 120.680 127.768 -7.088 RESID 100 (V): HA 4.158 4.158 4.639 -0.481 RESID 100 (V): C 174.786 174.786 174.994 -0.208 RESID 100 (V): CA 61.814 61.814 61.147 0.667 RESID 100 (V): H 7.363 7.363 8.202 -0.839 RESID 101 (N): N 127.192 127.192 126.072 1.120 RESID 101 (N): HA 5.074 5.074 5.407 -0.333 RESID 101 (N): C 175.753 175.753 175.013 0.740 RESID 101 (N): CA 51.448 51.448 51.357 0.091 RESID 101 (N): CB 42.130 42.130 41.245 0.885 RESID 101 (N): H 8.997 8.997 8.857 0.140 RESID 102 (N): N 118.027 118.027 122.236 -4.209 RESID 102 (N): HA 4.561 4.561 4.579 -0.018 RESID 102 (N): C 178.869 178.869 176.092 2.777 RESID 102 (N): CA 51.909 51.909 53.380 -1.471 RESID 102 (N): CB 40.117 40.117 39.362 0.755 RESID 102 (N): H 8.255 8.255 8.792 -0.537 RESID 103 (V): N 118.129 118.129 120.371 -2.242 RESID 103 (V): HA 3.511 3.511 3.929 -0.418 RESID 103 (V): C 176.966 176.966 176.958 0.008 RESID 103 (V): CA 65.684 65.684 63.721 1.963 RESID 103 (V): CB 32.615 32.615 31.195 1.420 RESID 103 (V): H 8.851 8.851 8.482 0.369 RESID 104 (N): N 117.864 117.864 117.513 0.351 RESID 104 (N): HA 4.495 4.495 4.640 -0.145 RESID 104 (N): C 176.162 176.162 176.261 -0.099 RESID 104 (N): CA 54.139 54.139 53.797 0.341 RESID 104 (N): CB 40.167 40.167 39.522 0.645 RESID 104 (N): H 7.146 7.146 8.146 -1.000 RESID 105 (G): N 108.029 108.029 107.895 0.134 RESID 105 (G): C 174.349 174.349 173.363 0.986 RESID 105 (G): CA 46.019 46.019 45.022 0.997 RESID 105 (G): H 7.867 7.867 8.289 -0.422 RESID 106 (N): N 119.971 119.971 118.212 1.759 RESID 106 (N): HA 4.462 4.462 4.781 -0.319 RESID 106 (N): C 175.720 175.720 174.065 1.655 RESID 106 (N): CA 53.233 53.233 51.720 1.513 RESID 106 (N): CB 40.755 40.755 40.699 0.056 RESID 106 (N): H 7.658 7.658 7.686 -0.028 RESID 107 (Q): N 127.295 127.295 124.006 3.289 RESID 107 (Q): HA 4.348 4.348 4.493 -0.145 RESID 107 (Q): C 176.582 176.582 175.679 0.903 RESID 107 (Q): CA 59.013 59.013 56.660 2.353 RESID 107 (Q): H 8.649 8.649 8.724 -0.075 RESID 108 (V): N 126.515 126.515 126.864 -0.349 RESID 108 (V): HA 3.583 3.583 3.988 -0.405 RESID 108 (V): C 175.869 175.869 175.100 0.769 RESID 108 (V): CA 63.154 63.154 62.893 0.261 RESID 108 (V): CB 35.043 35.043 32.806 2.237 RESID 108 (V): H 9.197 9.197 8.021 1.176 RESID 109 (G): N 101.297 101.297 103.850 -2.553 RESID 109 (G): C 173.935 173.935 171.566 2.369 RESID 109 (G): CA 46.807 46.807 45.225 1.582 RESID 109 (G): H 6.612 6.612 7.605 -0.993 RESID 110 (H): N 124.572 124.572 118.070 6.502 RESID 110 (H): HA 5.064 5.064 5.067 -0.003 RESID 110 (H): C 175.634 175.634 173.375 2.259 RESID 110 (H): CA 58.135 58.135 55.359 2.776 RESID 110 (H): CB 34.416 34.416 33.675 0.741 RESID 110 (H): H 8.994 8.994 8.315 0.679 RESID 111 (L): N 120.339 120.339 123.867 -3.528 RESID 111 (L): HA 3.913 3.913 4.310 -0.397 RESID 111 (L): C 177.827 177.827 177.009 0.818 RESID 111 (L): CA 56.961 56.961 54.129 2.832 RESID 111 (L): CB 44.168 44.168 42.702 1.466 RESID 111 (L): H 8.254 8.254 7.618 0.636 RESID 112 (K): N 123.707 123.707 120.700 3.007 RESID 112 (K): HA 3.965 3.965 4.357 -0.392 RESID 112 (K): C 177.859 177.859 177.771 0.088 RESID 112 (K): CA 58.483 58.483 55.435 3.048 RESID 112 (K): CB 35.050 35.050 32.720 2.330 RESID 112 (K): H 7.769 7.769 8.409 -0.640 RESID 113 (K): N 128.398 128.398 124.977 3.421 RESID 113 (K): HA 3.652 3.652 4.083 -0.431 RESID 113 (K): C 179.448 179.448 178.196 1.252 RESID 113 (K): CA 62.054 62.054 58.974 3.080 RESID 113 (K): CB 32.900 32.900 32.012 0.888 RESID 113 (K): H 9.618 9.618 8.854 0.764 RESID 114 (E): N 122.800 122.800 119.141 3.659 RESID 114 (E): HA 3.895 3.895 3.784 0.111 RESID 114 (E): C 179.646 179.646 177.980 1.666 RESID 114 (E): CA 61.868 61.868 58.296 3.572 RESID 114 (E): CB 29.505 29.505 28.409 1.096 RESID 114 (E): H 9.504 9.504 8.448 1.056 RESID 115 (L): N 120.459 120.459 120.764 -0.305 RESID 115 (L): HA 3.840 3.840 4.179 -0.339 RESID 115 (L): C 180.220 180.220 179.119 1.101 RESID 115 (L): CA 57.391 57.391 56.680 0.711 RESID 115 (L): CB 42.800 42.800 40.915 1.885 RESID 115 (L): H 6.999 6.999 7.428 -0.429 RESID 116 (A): N 124.933 124.933 119.947 4.986 RESID 116 (A): HA 3.564 3.564 4.001 -0.437 RESID 116 (A): C 179.793 179.793 179.647 0.146 RESID 116 (A): CA 56.887 56.887 54.120 2.767 RESID 116 (A): CB 18.256 18.256 18.247 0.009 RESID 116 (A): H 8.268 8.268 8.293 -0.025 RESID 117 (G): N 102.618 102.618 106.122 -3.504 RESID 117 (G): C 179.378 179.378 174.753 4.625 RESID 117 (G): CA 47.648 47.648 46.385 1.264 RESID 117 (G): H 7.850 7.850 7.669 0.181 RESID 118 (A): N 121.834 121.834 123.127 -1.293 RESID 118 (A): HA 3.347 3.347 4.091 -0.744 RESID 118 (A): C 175.710 175.710 179.060 -3.350 RESID 118 (A): CA 53.830 53.830 53.481 0.349 RESID 118 (A): CB 21.351 21.351 19.329 2.022 RESID 118 (A): H 6.711 6.711 7.312 -0.601 RESID 119 (L): N 115.513 115.513 120.132 -4.619 RESID 119 (L): HA 3.689 3.689 4.037 -0.348 RESID 119 (L): C 179.403 179.403 178.060 1.343 RESID 119 (L): CA 57.867 57.867 56.474 1.393 RESID 119 (L): CB 43.403 43.403 41.377 2.026 RESID 119 (L): H 7.751 7.751 7.662 0.089 RESID 120 (A): N 126.169 126.169 123.265 2.904 RESID 120 (A): HA 3.396 3.396 3.956 -0.560 RESID 120 (A): C 180.028 180.028 179.515 0.513 RESID 120 (A): CA 58.470 58.470 54.953 3.517 RESID 120 (A): CB 17.311 17.311 17.750 -0.439 RESID 120 (A): H 8.677 8.677 7.894 0.783 RESID 121 (Y): N 117.202 117.202 115.963 1.239 RESID 121 (Y): HA 3.804 3.804 4.259 -0.455 RESID 121 (Y): C 179.190 179.190 178.402 0.788 RESID 121 (Y): CA 62.446 62.446 61.126 1.320 RESID 121 (Y): CB 41.175 41.175 37.595 3.580 RESID 121 (Y): H 7.814 7.814 7.604 0.210 RESID 122 (I): N 118.376 118.376 120.789 -2.413 RESID 122 (I): HA 3.221 3.221 3.790 -0.569 RESID 122 (I): C 179.567 179.567 177.505 2.062 RESID 122 (I): CA 65.709 65.709 64.320 1.389 RESID 122 (I): CB 39.364 39.364 37.928 1.435 RESID 122 (I): H 6.700 6.700 7.163 -0.463 RESID 123 (M): N 118.715 118.715 118.532 0.183 RESID 123 (M): HA 3.930 3.930 4.124 -0.194 RESID 123 (M): CA 60.578 60.578 59.092 1.486 RESID 123 (M): H 7.875 7.875 7.783 0.092 RESID 124 (D): N 122.640 122.640 121.111 1.529 RESID 124 (D): HA 4.024 4.024 4.323 -0.299 RESID 124 (D): C 178.465 178.465 178.216 0.249 RESID 124 (D): CA 58.125 58.125 57.856 0.269 RESID 124 (D): CB 40.239 40.239 41.039 -0.800 RESID 124 (D): H 8.982 8.982 8.431 0.551 RESID 125 (N): N 114.175 114.175 116.751 -2.576 RESID 125 (N): HA 4.355 4.355 4.611 -0.256 RESID 125 (N): C 178.251 178.251 175.353 2.898 RESID 125 (N): CA 54.217 54.217 53.431 0.786 RESID 125 (N): CB 39.514 39.514 38.892 0.623 RESID 125 (N): H 6.852 6.852 7.786 -0.934 RESID 126 (K): N 117.400 117.400 115.632 1.768 RESID 126 (K): HA 3.637 3.637 3.887 -0.250 RESID 126 (K): C 173.105 173.105 176.360 -3.255 RESID 126 (K): CA 58.019 58.019 57.006 1.013 RESID 126 (K): CB 29.937 29.937 29.274 0.663 RESID 126 (K): H 7.470 7.470 7.797 -0.327 RESID 127 (L): N 116.607 116.607 117.641 -1.034 RESID 127 (L): HA 3.888 3.888 4.024 -0.136 RESID 127 (L): C 177.241 177.241 176.378 0.863 RESID 127 (L): CA 57.037 57.037 57.154 -0.117 RESID 127 (L): CB 44.944 44.944 42.478 2.466 RESID 127 (L): H 8.129 8.129 7.990 0.139 RESID 128 (A): N 116.230 116.230 114.195 2.035 RESID 128 (A): HA 4.556 4.556 4.107 0.449 RESID 128 (A): C 177.739 177.739 175.015 2.724 RESID 128 (A): CA 51.924 51.924 50.845 1.079 RESID 128 (A): CB 23.349 23.349 20.500 2.849 RESID 128 (A): H 6.989 6.989 7.095 -0.106 RESID 129 (Q): N 122.261 122.261 118.419 3.842 RESID 129 (Q): HA 4.193 4.193 4.245 -0.052 RESID 129 (Q): C 176.405 176.405 174.272 2.133 RESID 129 (Q): CA 56.131 56.131 53.745 2.386 RESID 129 (Q): CB 31.112 31.112 29.588 1.524 RESID 129 (Q): H 9.297 9.297 7.651 1.646 RESID 130 (I): N 124.990 124.990 122.758 2.232 RESID 130 (I): HA 4.389 4.389 4.628 -0.239 RESID 130 (I): C 175.622 175.622 175.579 0.043 RESID 130 (I): CA 61.128 61.128 59.973 1.155 RESID 130 (I): CB 40.502 40.502 40.015 0.487 RESID 130 (I): H 8.241 8.241 8.250 -0.009 RESID 131 (E): N 127.920 127.920 124.719 3.201 RESID 131 (E): HA 4.459 4.459 4.813 -0.354 RESID 131 (E): C 176.434 176.434 175.659 0.775 RESID 131 (E): CA 55.043 55.043 55.046 -0.003 RESID 131 (E): H 8.550 8.550 8.801 -0.251 RESID 132 (G): N 110.782 110.782 112.689 -1.907 RESID 132 (G): C 176.678 176.678 173.259 3.419 RESID 132 (G): CA 45.486 45.486 44.159 1.327 RESID 132 (G): H 8.803 8.803 8.454 0.349 RESID 133 (V): N 122.743 122.743 122.315 0.428 RESID 133 (V): HA 4.458 4.458 4.519 -0.061 RESID 133 (V): C 171.962 171.962 174.897 -2.935 RESID 133 (V): CA 60.701 60.701 61.611 -0.910 RESID 133 (V): CB 37.576 37.576 35.585 1.991 RESID 133 (V): H 8.218 8.218 8.895 -0.677 RESID 134 (V): N 129.436 129.436 127.041 2.395 RESID 134 (V): HA 4.246 4.246 4.482 -0.236 RESID 134 (V): C 175.045 175.045 175.016 0.029 RESID 134 (V): CA 60.410 60.410 60.189 0.221 RESID 134 (V): H 7.724 7.724 8.448 -0.724 RESID 135 (P): HA 4.009 4.009 4.744 -0.735 RESID 135 (P): CA 64.896 64.896 63.908 0.988 RESID 135 (P): CB 32.700 32.700 31.893 0.807 RESID 136 (F): N 114.326 114.326 117.664 -3.338 RESID 136 (F): HA 4.151 4.151 4.476 -0.325 RESID 136 (F): C 176.141 176.141 176.879 -0.738 RESID 136 (F): CA 56.884 56.884 58.901 -2.018 RESID 136 (F): CB 39.774 39.774 39.122 0.652 RESID 136 (F): H 6.836 6.836 7.923 -1.087 RESID 137 (G): N 104.766 104.766 106.535 -1.769 RESID 137 (G): C 174.293 174.293 174.601 -0.308 RESID 137 (G): CA 46.785 46.785 45.027 1.758 RESID 137 (G): H 8.246 8.246 8.096 0.150 RESID 138 (A): N 121.881 121.881 118.320 3.561 RESID 138 (A): HA 3.781 3.781 3.928 -0.147 RESID 138 (A): C 176.160 176.160 177.105 -0.945 RESID 138 (A): CA 54.910 54.910 53.206 1.704 RESID 138 (A): CB 19.327 19.327 17.197 2.130 RESID 138 (A): H 8.006 8.006 8.296 -0.290 RESID 139 (N): N 113.333 113.333 116.898 -3.565 RESID 139 (N): HA 4.453 4.453 4.533 -0.080 RESID 139 (N): C 178.321 178.321 175.204 3.117 RESID 139 (N): CA 53.258 53.258 54.600 -1.342 RESID 139 (N): CB 39.189 39.189 39.114 0.075 RESID 139 (N): H 7.816 7.816 8.696 -0.880 RESID 140 (N): N 122.304 122.304 117.858 4.446 RESID 140 (N): HA 4.091 4.091 4.922 -0.831 RESID 140 (N): C 176.004 176.004 174.369 1.635 RESID 140 (N): CA 54.250 54.250 52.441 1.809 RESID 140 (N): CB 40.114 40.114 40.787 -0.673 RESID 140 (N): H 7.583 7.583 7.520 0.063 RESID 141 (A): N 121.529 121.529 126.596 -5.067 RESID 141 (A): HA 3.629 3.629 4.318 -0.689 RESID 141 (A): C 175.797 175.797 177.580 -1.783 RESID 141 (A): CA 54.391 54.391 52.286 2.105 RESID 141 (A): CB 20.390 20.390 19.294 1.096 RESID 141 (A): H 7.986 7.986 8.602 -0.616 RESID 142 (F): N 113.439 113.439 118.644 -5.205 RESID 142 (F): C 178.900 178.900 175.484 3.416 RESID 142 (F): CB 42.402 42.402 39.296 3.106 RESID 142 (F): H 8.092 8.092 8.188 -0.096 RESID 143 (T): N 114.555 114.555 117.230 -2.675 RESID 143 (T): HA 5.039 5.039 4.596 0.443 RESID 143 (T): C 177.259 177.259 174.277 2.982 RESID 143 (T): CA 61.022 61.022 63.578 -2.556 RESID 143 (T): H 7.856 7.856 8.436 -0.580 RESID 144 (M): N 123.225 123.225 124.855 -1.630 RESID 144 (M): HA 4.861 4.861 4.892 -0.031 RESID 144 (M): C 173.150 173.150 173.300 -0.150 RESID 144 (M): CA 53.809 53.809 52.242 1.567 RESID 144 (M): CB 37.419 37.419 33.638 3.781 RESID 144 (M): H 8.720 8.720 8.128 0.592 RESID 145 (P): HA 4.257 4.257 4.717 -0.460 RESID 145 (P): CA 63.520 63.520 63.167 0.353 RESID 145 (P): CB 33.585 33.585 32.232 1.353 RESID 146 (L): N 117.009 117.009 121.378 -4.369 RESID 146 (L): HA 4.333 4.333 4.764 -0.431 RESID 146 (L): C 174.470 174.470 175.451 -0.981 RESID 146 (L): CA 54.218 54.218 53.785 0.432 RESID 146 (L): CB 47.198 47.198 46.345 0.853 RESID 146 (L): H 7.300 7.300 8.137 -0.837 RESID 147 (H): N 128.727 128.727 123.987 4.740 RESID 147 (H): HA 4.703 4.703 5.179 -0.476 RESID 147 (H): C 175.525 175.525 174.920 0.605 RESID 147 (H): CA 56.550 56.550 54.995 1.555 RESID 147 (H): CB 33.193 33.193 32.130 1.063 RESID 147 (H): H 9.005 9.005 8.334 0.671 RESID 148 (M): N 127.504 127.504 120.090 7.414 RESID 148 (M): HA 5.093 5.093 5.666 -0.573 RESID 148 (M): C 176.063 176.063 176.069 -0.006 RESID 148 (M): CA 55.102 55.102 54.447 0.655 RESID 148 (M): CB 37.754 37.754 37.537 0.217 RESID 148 (M): H 8.577 8.577 8.834 -0.257 RESID 149 (T): N 117.214 117.214 114.034 3.180 RESID 149 (T): HA 4.442 4.442 5.320 -0.878 RESID 149 (T): C 175.611 175.611 173.116 2.495 RESID 149 (T): CA 62.210 62.210 61.422 0.788 RESID 149 (T): CB 71.462 71.462 71.767 -0.305 RESID 149 (T): H 8.562 8.562 9.120 -0.558 RESID 150 (F): N 123.446 123.446 126.260 -2.814 RESID 150 (F): HA 4.763 4.763 5.448 -0.685 RESID 150 (F): C 173.281 173.281 173.545 -0.264 RESID 150 (F): CA 57.166 57.166 56.749 0.416 RESID 150 (F): CB 43.215 43.215 43.377 -0.162 RESID 150 (F): H 8.063 8.063 8.951 -0.888 RESID 151 (W): N 124.626 124.626 124.150 0.476 RESID 151 (W): HA 4.737 4.737 5.689 -0.952 RESID 151 (W): C 174.581 174.581 173.773 0.808 RESID 151 (W): CA 55.662 55.662 55.646 0.016 RESID 151 (W): CB 33.560 33.560 32.285 1.275 RESID 151 (W): H 8.705 8.705 8.073 0.632 RESID 152 (G): N 107.917 107.917 108.739 -0.822 RESID 152 (G): C 176.205 176.205 172.293 3.912 RESID 152 (G): CA 47.404 47.404 45.722 1.682 RESID 152 (G): H 8.056 8.056 8.713 -0.657 RESID 153 (K): N 121.060 121.060 120.461 0.599 RESID 153 (K): HA 4.399 4.399 4.854 -0.455 RESID 153 (K): C 172.347 172.347 177.057 -4.710 RESID 153 (K): CA 55.953 55.953 54.711 1.242 RESID 153 (K): CB 34.447 34.447 35.724 -1.277 RESID 153 (K): H 8.806 8.806 8.166 0.640 RESID 154 (E): N 126.172 126.172 121.846 4.326 RESID 154 (E): HA 3.722 3.722 4.058 -0.336 RESID 154 (E): C 179.543 179.543 178.714 0.829 RESID 154 (E): CA 61.053 61.053 60.092 0.962 RESID 154 (E): CB 30.568 30.568 29.353 1.215 RESID 154 (E): H 9.110 9.110 9.122 -0.012 RESID 155 (E): N 116.044 116.044 117.944 -1.900 RESID 155 (E): HA 3.939 3.939 4.130 -0.191 RESID 155 (E): C 179.288 179.288 177.924 1.364 RESID 155 (E): CA 59.609 59.609 58.974 0.635 RESID 155 (E): CB 29.862 29.862 29.140 0.722 RESID 155 (E): H 9.054 9.054 8.819 0.235 RESID 156 (N): N 117.975 117.975 117.532 0.443 RESID 156 (N): HA 4.861 4.861 4.755 0.106 RESID 156 (N): C 177.764 177.764 176.840 0.924 RESID 156 (N): CA 53.787 53.787 54.571 -0.784 RESID 156 (N): CB 41.140 41.140 37.975 3.165 RESID 156 (N): H 8.049 8.049 8.176 -0.127 RESID 157 (R): N 123.887 123.887 120.732 3.155 RESID 157 (R): HA 1.923 1.923 4.153 -2.230 RESID 157 (R): C 175.069 175.069 178.328 -3.259 RESID 157 (R): CA 61.298 61.298 59.421 1.877 RESID 157 (R): CB 32.175 32.175 30.000 2.175 RESID 157 (R): H 7.438 7.438 8.276 -0.838 RESID 158 (K): N 120.763 120.763 120.749 0.014 RESID 158 (K): HA 3.557 3.557 4.262 -0.705 RESID 158 (K): C 179.222 179.222 178.296 0.926 RESID 158 (K): CA 60.250 60.250 59.480 0.770 RESID 158 (K): CB 32.547 32.547 32.361 0.186 RESID 158 (K): H 8.281 8.281 7.757 0.524 RESID 159 (A): N 122.126 122.126 121.976 0.150 RESID 159 (A): HA 3.815 3.815 4.200 -0.385 RESID 159 (A): C 178.401 178.401 179.812 -1.411 RESID 159 (A): CA 55.847 55.847 54.755 1.092 RESID 159 (A): CB 19.474 19.474 18.173 1.301 RESID 159 (A): H 7.869 7.869 7.616 0.253 RESID 160 (V): N 118.843 118.843 117.926 0.917 RESID 160 (V): HA 3.027 3.027 3.715 -0.688 RESID 160 (V): C 182.541 182.541 176.993 5.548 RESID 160 (V): CA 68.174 68.174 64.833 3.341 RESID 160 (V): CB 32.228 32.228 31.980 0.248 RESID 160 (V): H 7.400 7.400 7.936 -0.536 RESID 161 (S): N 115.825 115.825 115.703 0.122 RESID 161 (S): HA 3.494 3.494 4.055 -0.561 RESID 161 (S): C 177.700 177.700 176.553 1.147 RESID 161 (S): CA 63.517 63.517 62.101 1.416 RESID 161 (S): CB 63.530 63.530 62.873 0.657 RESID 161 (S): H 7.781 7.781 8.064 -0.283 RESID 162 (D): N 122.654 122.654 121.827 0.827 RESID 162 (D): HA 4.024 4.024 4.277 -0.253 RESID 162 (D): C 181.188 181.188 178.297 2.891 RESID 162 (D): CA 58.147 58.147 57.207 0.940 RESID 162 (D): CB 40.761 40.761 40.923 -0.162 RESID 162 (D): H 9.024 9.024 7.901 1.123 RESID 163 (Q): N 121.737 121.737 118.927 2.810 RESID 163 (Q): HA 3.917 3.917 4.106 -0.189 RESID 163 (Q): C 179.677 179.677 178.538 1.139 RESID 163 (Q): CA 58.897 58.897 58.389 0.508 RESID 163 (Q): CB 27.137 27.137 28.467 -1.330 RESID 163 (Q): H 7.306 7.306 7.536 -0.230 RESID 164 (L): N 118.164 118.164 119.510 -1.346 RESID 164 (L): HA 3.745 3.745 4.082 -0.337 RESID 164 (L): C 178.357 178.357 179.208 -0.851 RESID 164 (L): CA 59.308 59.308 57.315 1.993 RESID 164 (L): CB 41.517 41.517 41.725 -0.208 RESID 164 (L): H 7.537 7.537 7.971 -0.434 RESID 165 (K): N 122.529 122.529 117.636 4.893 RESID 165 (K): HA 3.908 3.908 4.086 -0.178 RESID 165 (K): C 180.698 180.698 178.425 2.273 RESID 165 (K): CA 60.571 60.571 58.204 2.367 RESID 165 (K): CB 33.353 33.353 32.005 1.349 RESID 165 (K): H 8.155 8.155 7.793 0.362 RESID 166 (K): N 121.075 121.075 119.098 1.977 RESID 166 (K): HA 3.667 3.667 3.980 -0.313 RESID 166 (K): C 181.334 181.334 178.168 3.166 RESID 166 (K): CA 59.706 59.706 58.884 0.822 RESID 166 (K): H 7.549 7.549 7.833 -0.284 RESID 167 (H): N 116.575 116.575 114.141 2.434 RESID 167 (H): HA 4.151 4.151 4.684 -0.533 RESID 167 (H): C 177.661 177.661 175.606 2.055 RESID 167 (H): CA 56.833 56.833 56.891 -0.058 RESID 167 (H): CB 33.847 33.847 30.935 2.912 RESID 167 (H): H 7.033 7.033 7.741 -0.708 RESID 168 (G): N 107.239 107.239 107.824 -0.585 RESID 168 (G): C 174.754 174.754 173.893 0.861 RESID 168 (G): CA 46.379 46.379 45.500 0.879 RESID 168 (G): H 7.472 7.472 7.924 -0.452 RESID 169 (F): N 120.389 120.389 120.039 0.350 RESID 169 (F): C 174.695 174.695 173.590 1.105 RESID 169 (F): CB 42.999 42.999 41.837 1.162 RESID 169 (F): H 7.674 7.674 7.561 0.113 RESID 170 (K): N 121.445 121.445 120.481 0.964 RESID 170 (K): HA 4.070 4.070 4.632 -0.562 RESID 170 (K): C 174.927 174.927 173.651 1.276 RESID 170 (K): CA 56.553 56.553 55.785 0.768 RESID 170 (K): CB 35.661 35.661 34.942 0.719 RESID 170 (K): H 8.062 8.062 8.389 -0.327 N HA C CA CB H RESID 52 (D): 1.694 -0.384 0.712 -0.107 0.952 -0.010 RESID 53 (E): 0.284 -0.456 -0.612 -0.504 0.628 0.090 RESID 54 (E): 2.839 -0.308 -0.061 -0.141 1.774 -0.145 RESID 55 (V): 6.362 -0.102 0.599 0.091 2.174 0.189 RESID 56 (D): 2.020 -0.366 0.918 1.427 0.316 0.471 RESID 57 (S): -4.698 -0.629 -0.118 0.605 1.442 -0.895 RESID 58 (V): -2.640 -0.110 -0.049 -0.037 3.076 0.663 RESID 59 (L): -3.875 -1.489 1.657 0.499 1.352 -0.816 RESID 60 (F): -0.666 0.322 1.031 -4.724 -1.611 0.345 RESID 61 (G): 0.932 ----- -0.674 0.460 ----- -1.043 RESID 62 (S): 0.144 0.148 -1.202 0.929 3.389 0.148 RESID 63 (L): -2.359 -0.698 0.129 1.578 3.063 0.516 RESID 64 (R): 7.942 -0.743 1.824 0.812 -2.138 -0.197 RESID 65 (G): 5.062 ----- 0.186 1.071 ----- -0.067 RESID 66 (H): 0.408 0.002 0.834 2.788 5.658 -1.488 RESID 67 (V): -0.915 0.054 -0.253 -0.386 1.321 1.064 RESID 68 (V): -6.514 0.528 -0.594 -3.421 3.848 0.880 RESID 69 (G): -0.307 ----- -0.310 1.053 ----- 0.596 RESID 70 (L): -6.619 -0.098 2.061 0.928 0.174 -0.971 RESID 71 (R): 0.173 -0.410 0.943 1.109 0.984 0.581 RESID 72 (Y): -2.068 -0.397 -1.016 -2.032 -0.993 -0.458 RESID 73 (Y): 0.213 -0.670 0.592 -1.550 ----- -1.632 RESID 74 (T): -0.359 0.045 1.316 0.008 -0.314 0.186 RESID 75 (G): -0.577 ----- -0.150 1.207 ----- -0.969 RESID 76 (V): 2.955 0.212 1.172 -2.115 3.081 0.394 RESID 77 (V): -2.914 -0.455 -0.351 1.127 0.468 0.472 RESID 78 (N): -4.751 -0.256 -1.863 -0.917 2.217 -1.319 RESID 79 (N): -1.538 -0.627 2.326 -0.490 0.673 -0.835 RESID 80 (N): 3.085 -1.169 0.426 3.567 -0.359 0.786 RESID 81 (E): -1.796 -0.262 0.673 0.454 2.283 -0.538 RESID 82 (M): -4.790 0.025 1.242 0.632 0.776 -0.762 RESID 83 (V): -8.355 -0.332 1.164 0.282 0.412 -0.762 RESID 84 (A): -1.958 -0.594 0.550 1.535 1.153 -0.001 RESID 85 (L): -0.914 0.271 1.581 -0.309 1.841 -0.725 RESID 86 (Q): -0.320 -0.343 1.180 1.464 1.122 0.503 RESID 87 (R): 5.684 ----- 1.002 ----- -0.370 0.658 RESID 88 (D): -4.545 0.255 ----- -1.430 0.659 -0.338 RESID 89 (P): ----- 0.180 0.647 0.403 1.061 ----- RESID 90 (N): -0.817 -0.125 -0.416 -1.428 0.890 -0.420 RESID 91 (N): 5.709 -0.901 ----- 2.222 0.140 -0.762 RESID 92 (P): ----- -0.424 0.670 -0.368 0.466 ----- RESID 93 (Y): 2.195 -0.650 0.677 1.190 0.992 0.036 RESID 94 (D): -3.252 -0.475 -0.740 0.361 3.227 -1.567 RESID 95 (K): 3.618 -0.058 1.897 0.744 0.142 0.717 RESID 96 (N): 3.822 -0.720 -0.282 1.424 1.382 -0.064 RESID 97 (A): -3.106 -1.358 ----- 4.055 -0.246 -0.453 RESID 98 (I): 0.396 -0.327 2.575 2.045 1.101 0.589 RESID 99 (K): -0.336 -0.702 1.086 2.524 0.754 0.323 RESID 100 (V): -7.088 -0.481 -0.208 0.667 ----- -0.839 RESID 101 (N): 1.120 -0.333 0.740 0.091 0.885 0.140 RESID 102 (N): -4.209 -0.018 2.777 -1.471 0.755 -0.537 RESID 103 (V): -2.242 -0.418 0.008 1.963 1.420 0.369 RESID 104 (N): 0.351 -0.145 -0.099 0.341 0.645 -1.000 RESID 105 (G): 0.134 ----- 0.986 0.997 ----- -0.422 RESID 106 (N): 1.759 -0.319 1.655 1.513 0.056 -0.028 RESID 107 (Q): 3.289 -0.145 0.903 2.353 ----- -0.075 RESID 108 (V): -0.349 -0.405 0.769 0.261 2.237 1.176 RESID 109 (G): -2.553 ----- 2.369 1.582 ----- -0.993 RESID 110 (H): 6.502 -0.003 2.259 2.776 0.741 0.679 RESID 111 (L): -3.528 -0.397 0.818 2.832 1.466 0.636 RESID 112 (K): 3.007 -0.392 0.088 3.048 2.330 -0.640 RESID 113 (K): 3.421 -0.431 1.252 3.080 0.888 0.764 RESID 114 (E): 3.659 0.111 1.666 3.572 1.096 1.056 RESID 115 (L): -0.305 -0.339 1.101 0.711 1.885 -0.429 RESID 116 (A): 4.986 -0.437 0.146 2.767 0.009 -0.025 RESID 117 (G): -3.504 ----- 4.625 1.264 ----- 0.181 RESID 118 (A): -1.293 -0.744 -3.350 0.349 2.022 -0.601 RESID 119 (L): -4.619 -0.348 1.343 1.393 2.026 0.089 RESID 120 (A): 2.904 -0.560 0.513 3.517 -0.439 0.783 RESID 121 (Y): 1.239 -0.455 0.788 1.320 3.580 0.210 RESID 122 (I): -2.413 -0.569 2.062 1.389 1.435 -0.463 RESID 123 (M): 0.183 -0.194 ----- 1.486 ----- 0.092 RESID 124 (D): 1.529 -0.299 0.249 0.269 -0.800 0.551 RESID 125 (N): -2.576 -0.256 2.898 0.786 0.623 -0.934 RESID 126 (K): 1.768 -0.250 -3.255 1.013 0.663 -0.327 RESID 127 (L): -1.034 -0.136 0.863 -0.117 2.466 0.139 RESID 128 (A): 2.035 0.449 2.724 1.079 2.849 -0.106 RESID 129 (Q): 3.842 -0.052 2.133 2.386 1.524 1.646 RESID 130 (I): 2.232 -0.239 0.043 1.155 0.487 -0.009 RESID 131 (E): 3.201 -0.354 0.775 -0.003 ----- -0.251 RESID 132 (G): -1.907 ----- 3.419 1.327 ----- 0.349 RESID 133 (V): 0.428 -0.061 -2.935 -0.910 1.991 -0.677 RESID 134 (V): 2.395 -0.236 0.029 0.221 ----- -0.724 RESID 135 (P): ----- -0.735 ----- 0.988 0.807 ----- RESID 136 (F): -3.338 -0.325 -0.738 -2.018 0.652 -1.087 RESID 137 (G): -1.769 ----- -0.308 1.758 ----- 0.150 RESID 138 (A): 3.561 -0.147 -0.945 1.704 2.130 -0.290 RESID 139 (N): -3.565 -0.080 3.117 -1.342 0.075 -0.880 RESID 140 (N): 4.446 -0.831 1.635 1.809 -0.673 0.063 RESID 141 (A): -5.067 -0.689 -1.783 2.105 1.096 -0.616 RESID 142 (F): -5.205 ----- 3.416 ----- 3.106 -0.096 RESID 143 (T): -2.675 0.443 2.982 -2.556 ----- -0.580 RESID 144 (M): -1.630 -0.031 -0.150 1.567 3.781 0.592 RESID 145 (P): ----- -0.460 ----- 0.353 1.353 ----- RESID 146 (L): -4.369 -0.431 -0.981 0.432 0.853 -0.837 RESID 147 (H): 4.740 -0.476 0.605 1.555 1.063 0.671 RESID 148 (M): 7.414 -0.573 -0.006 0.655 0.217 -0.257 RESID 149 (T): 3.180 -0.878 2.495 0.788 -0.305 -0.558 RESID 150 (F): -2.814 -0.685 -0.264 0.416 -0.162 -0.888 RESID 151 (W): 0.476 -0.952 0.808 0.016 1.275 0.632 RESID 152 (G): -0.822 ----- 3.912 1.682 ----- -0.657 RESID 153 (K): 0.599 -0.455 -4.710 1.242 -1.277 0.640 RESID 154 (E): 4.326 -0.336 0.829 0.962 1.215 -0.012 RESID 155 (E): -1.900 -0.191 1.364 0.635 0.722 0.235 RESID 156 (N): 0.443 0.106 0.924 -0.784 3.165 -0.127 RESID 157 (R): 3.155 -2.230 -3.259 1.877 2.175 -0.838 RESID 158 (K): 0.014 -0.705 0.926 0.770 0.186 0.524 RESID 159 (A): 0.150 -0.385 -1.411 1.092 1.301 0.253 RESID 160 (V): 0.917 -0.688 5.548 3.341 0.248 -0.536 RESID 161 (S): 0.122 -0.561 1.147 1.416 0.657 -0.283 RESID 162 (D): 0.827 -0.253 2.891 0.940 -0.162 1.123 RESID 163 (Q): 2.810 -0.189 1.139 0.508 -1.330 -0.230 RESID 164 (L): -1.346 -0.337 -0.851 1.993 -0.208 -0.434 RESID 165 (K): 4.893 -0.178 2.273 2.367 1.349 0.362 RESID 166 (K): 1.977 -0.313 3.166 0.822 ----- -0.284 RESID 167 (H): 2.434 -0.533 2.055 -0.058 2.912 -0.708 RESID 168 (G): -0.585 ----- 0.861 0.879 ----- -0.452 RESID 169 (F): 0.350 ----- 1.105 ----- 1.162 0.113 RESID 170 (K): 0.964 -0.562 1.276 0.768 0.719 -0.327 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 115 Average Difference: -0.084 +/- 3.260 ppm DATA CS_STAT_INFO HA RMS: 0.561 ppm Count: 128 Average Difference: 0.363 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.734 ppm Count: 114 Average Difference: -0.729 +/- 1.580 ppm DATA CS_STAT_INFO CA RMS: 1.617 ppm Count: 117 Average Difference: -0.786 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 1.689 ppm Count: 101 Average Difference: -1.104 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 115 Average Difference: 0.112 +/- 0.646 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.521 -0.389 RESID 51 (S): C 175.388 175.388 175.875 -0.487 RESID 51 (S): CA 59.546 59.546 59.875 -0.329 RESID 51 (S): CB 64.627 64.627 62.871 1.756 RESID 52 (D): N 122.751 122.751 121.666 1.085 RESID 52 (D): HA 4.228 4.228 4.496 -0.268 RESID 52 (D): C 177.122 177.122 177.229 -0.107 RESID 52 (D): CA 55.747 55.747 56.176 -0.429 RESID 52 (D): CB 41.668 41.668 40.824 0.844 RESID 52 (D): H 8.271 8.271 8.529 -0.258 RESID 53 (E): N 120.650 120.650 118.043 2.607 RESID 53 (E): HA 3.915 3.915 4.226 -0.311 RESID 53 (E): C 177.380 177.380 177.794 -0.414 RESID 53 (E): CA 57.670 57.670 57.811 -0.141 RESID 53 (E): CB 31.096 31.096 29.785 1.311 RESID 53 (E): H 7.911 7.911 7.911 0.000 RESID 54 (E): N 122.537 122.537 120.445 2.092 RESID 54 (E): HA 3.982 3.982 4.387 -0.405 RESID 54 (E): C 177.364 177.364 176.331 1.033 RESID 54 (E): CA 57.235 57.235 55.583 1.652 RESID 54 (E): CB 30.913 30.913 28.203 2.710 RESID 54 (E): H 7.938 7.938 7.529 0.409 RESID 55 (V): N 121.421 121.421 116.102 5.319 RESID 55 (V): HA 3.820 3.820 3.905 -0.085 RESID 55 (V): C 176.642 176.642 175.708 0.934 RESID 55 (V): CA 63.079 63.079 63.493 -0.414 RESID 55 (V): CB 33.839 33.839 31.829 2.010 RESID 55 (V): H 7.773 7.773 7.230 0.543 RESID 56 (D): N 124.256 124.256 122.042 2.214 RESID 56 (D): HA 4.321 4.321 4.829 -0.508 RESID 56 (D): C 176.628 176.628 175.583 1.045 RESID 56 (D): CA 55.306 55.306 53.604 1.702 RESID 56 (D): CB 41.796 41.796 42.632 -0.835 RESID 56 (D): H 8.109 8.109 8.294 -0.185 RESID 57 (S): N 116.602 116.602 117.868 -1.266 RESID 57 (S): HA 4.171 4.171 4.607 -0.436 RESID 57 (S): C 174.493 174.493 174.381 0.112 RESID 57 (S): CA 59.127 59.127 58.343 0.784 RESID 57 (S): CB 65.240 65.240 63.947 1.293 RESID 57 (S): H 7.650 7.650 8.461 -0.811 RESID 58 (V): N 121.062 121.062 121.752 -0.690 RESID 58 (V): HA 4.343 4.343 4.587 -0.244 RESID 58 (V): C 175.102 175.102 175.346 -0.244 RESID 58 (V): CA 60.699 60.699 60.820 -0.121 RESID 58 (V): CB 35.738 35.738 33.432 2.306 RESID 58 (V): H 9.140 9.140 8.570 0.570 RESID 59 (L): N 124.289 124.289 125.705 -1.416 RESID 59 (L): HA 3.208 3.208 3.777 -0.569 RESID 59 (L): C 178.716 178.716 176.467 2.249 RESID 59 (L): CA 55.431 55.431 54.942 0.489 RESID 59 (L): CB 42.527 42.527 41.276 1.251 RESID 59 (L): H 7.899 7.899 8.262 -0.363 RESID 60 (F): N 127.867 127.867 128.153 -0.286 RESID 60 (F): HA 4.621 4.621 4.461 0.160 RESID 60 (F): C 177.138 177.138 175.450 1.688 RESID 60 (F): CA 55.668 55.668 59.456 -3.788 RESID 60 (F): CB 38.542 38.542 40.678 -2.136 RESID 60 (F): H 8.895 8.895 8.619 0.276 RESID 61 (G): N 104.204 104.204 105.465 -1.261 RESID 61 (G): C 171.354 171.354 171.667 -0.313 RESID 61 (G): CA 45.147 45.147 44.587 0.560 RESID 61 (G): H 6.803 6.803 7.362 -0.559 RESID 62 (S): N 115.283 115.283 115.035 0.248 RESID 62 (S): HA 5.415 5.415 5.437 -0.022 RESID 62 (S): C 172.742 172.742 174.218 -1.476 RESID 62 (S): CA 57.782 57.782 57.504 0.278 RESID 62 (S): CB 68.090 68.090 65.880 2.210 RESID 62 (S): H 8.545 8.545 8.248 0.297 RESID 63 (L): N 120.955 120.955 123.315 -2.360 RESID 63 (L): HA 4.320 4.320 4.336 -0.016 RESID 63 (L): C 175.455 175.455 177.703 -2.248 RESID 63 (L): CA 55.175 55.175 55.838 -0.663 RESID 63 (L): CB 48.522 48.522 42.896 5.626 RESID 63 (L): H 8.641 8.641 8.738 -0.097 RESID 64 (R): N 125.221 125.221 116.818 8.403 RESID 64 (R): HA 4.725 4.725 4.690 0.035 RESID 64 (R): C 176.629 176.629 175.667 0.962 RESID 64 (R): CA 55.584 55.584 55.229 0.355 RESID 64 (R): CB 31.603 31.603 31.402 0.201 RESID 64 (R): H 8.289 8.289 7.983 0.306 RESID 65 (G): N 112.442 112.442 108.247 4.195 RESID 65 (G): C 172.784 172.784 172.704 0.080 RESID 65 (G): CA 45.566 45.566 43.808 1.758 RESID 65 (G): H 8.540 8.540 8.080 0.460 RESID 66 (H): N 117.440 117.440 116.642 0.798 RESID 66 (H): HA 4.984 4.984 5.157 -0.173 RESID 66 (H): C 174.571 174.571 175.618 -1.047 RESID 66 (H): CA 57.791 57.791 55.408 2.382 RESID 66 (H): CB 35.851 35.851 33.146 2.705 RESID 66 (H): H 6.699 6.699 8.286 -1.587 RESID 67 (V): N 124.082 124.082 124.367 -0.285 RESID 67 (V): HA 4.080 4.080 4.164 -0.084 RESID 67 (V): C 175.991 175.991 176.272 -0.281 RESID 67 (V): CA 62.350 62.350 62.059 0.291 RESID 67 (V): CB 32.894 32.894 31.004 1.890 RESID 67 (V): H 9.347 9.347 8.303 1.044 RESID 68 (V): N 119.330 119.330 120.947 -1.617 RESID 68 (V): HA 4.983 4.983 4.295 0.688 RESID 68 (V): C 176.940 176.940 177.218 -0.278 RESID 68 (V): CA 60.095 60.095 62.572 -2.477 RESID 68 (V): CB 35.866 35.866 31.441 4.426 RESID 68 (V): H 9.187 9.187 7.927 1.260 RESID 69 (G): N 108.799 108.799 109.472 -0.673 RESID 69 (G): C 176.080 176.080 175.610 0.470 RESID 69 (G): CA 47.754 47.754 46.189 1.565 RESID 69 (G): H 9.160 9.160 8.484 0.676 RESID 70 (L): N 115.170 115.170 121.201 -6.031 RESID 70 (L): HA 4.096 4.096 4.108 -0.012 RESID 70 (L): C 180.919 180.919 178.142 2.777 RESID 70 (L): CA 58.104 58.104 56.788 1.315 RESID 70 (L): CB 41.908 41.908 41.766 0.142 RESID 70 (L): H 6.761 6.761 7.476 -0.715 RESID 71 (R): N 114.239 114.239 114.846 -0.607 RESID 71 (R): HA 3.749 3.749 4.241 -0.492 RESID 71 (R): C 177.953 177.953 177.223 0.730 RESID 71 (R): CA 58.113 58.113 56.832 1.281 RESID 71 (R): CB 30.068 30.068 30.100 -0.032 RESID 71 (R): H 8.167 8.167 7.800 0.367 RESID 72 (Y): N 119.348 119.348 121.511 -2.163 RESID 72 (Y): HA 3.815 3.815 4.284 -0.469 RESID 72 (Y): C 174.749 174.749 175.915 -1.166 RESID 72 (Y): CA 58.814 58.814 61.091 -2.277 RESID 72 (Y): CB 37.817 37.817 39.269 -1.452 RESID 72 (Y): H 7.333 7.333 7.921 -0.589 RESID 73 (Y): N 117.827 117.827 117.183 0.644 RESID 73 (Y): HA 3.769 3.769 4.458 -0.689 RESID 73 (Y): C 176.716 176.716 176.159 0.557 RESID 73 (Y): CA 57.384 57.384 59.510 -2.126 RESID 73 (Y): H 6.986 6.986 8.529 -1.543 RESID 74 (T): N 108.253 108.253 110.348 -2.095 RESID 74 (T): HA 4.339 4.339 4.285 0.054 RESID 74 (T): C 177.109 177.109 175.462 1.647 RESID 74 (T): CA 61.869 61.869 61.705 0.164 RESID 74 (T): CB 70.817 70.817 70.685 0.132 RESID 74 (T): H 8.350 8.350 8.255 0.095 RESID 75 (G): N 111.655 111.655 110.363 1.292 RESID 75 (G): C 173.903 173.903 174.970 -1.067 RESID 75 (G): CA 47.066 47.066 45.358 1.708 RESID 75 (G): H 7.589 7.589 8.584 -0.995 RESID 76 (V): N 122.677 122.677 118.050 4.627 RESID 76 (V): HA 4.159 4.159 4.099 0.060 RESID 76 (V): C 176.771 176.771 175.359 1.412 RESID 76 (V): CA 61.795 61.795 62.825 -1.030 RESID 76 (V): CB 35.413 35.413 32.185 3.228 RESID 76 (V): H 7.683 7.683 7.250 0.433 RESID 77 (V): N 123.680 123.680 124.044 -0.364 RESID 77 (V): HA 4.057 4.057 4.489 -0.432 RESID 77 (V): C 173.920 173.920 174.791 -0.871 RESID 77 (V): CA 61.073 61.073 59.380 1.693 RESID 77 (V): CB 36.582 36.582 34.243 2.339 RESID 77 (V): H 8.470 8.470 8.186 0.284 RESID 78 (N): N 121.071 121.071 121.780 -0.709 RESID 78 (N): HA 4.510 4.510 4.684 -0.174 RESID 78 (N): C 174.637 174.637 176.339 -1.702 RESID 78 (N): CA 52.136 52.136 53.372 -1.236 RESID 78 (N): CB 42.117 42.117 40.223 1.894 RESID 78 (N): H 7.519 7.519 8.660 -1.141 RESID 79 (N): N 117.674 117.674 119.213 -1.539 RESID 79 (N): HA 3.785 3.785 4.439 -0.654 RESID 79 (N): C 177.430 177.430 175.462 1.968 RESID 79 (N): CA 55.865 55.865 56.439 -0.574 RESID 79 (N): CB 39.073 39.073 38.419 0.654 RESID 79 (N): H 8.069 8.069 8.845 -0.776 RESID 80 (N): N 117.097 117.097 114.536 2.561 RESID 80 (N): HA 3.835 3.835 5.054 -1.219 RESID 80 (N): C 174.497 174.497 173.561 0.936 RESID 80 (N): CA 55.890 55.890 52.547 3.343 RESID 80 (N): CB 38.364 38.364 39.784 -1.420 RESID 80 (N): H 8.810 8.810 7.883 0.927 RESID 81 (E): N 120.093 120.093 121.511 -1.418 RESID 81 (E): HA 4.056 4.056 4.345 -0.289 RESID 81 (E): C 176.013 176.013 175.777 0.236 RESID 81 (E): CA 56.903 56.903 56.297 0.606 RESID 81 (E): CB 33.459 33.459 31.102 2.357 RESID 81 (E): H 7.224 7.224 7.766 -0.542 RESID 82 (M): N 121.855 121.855 122.161 -0.306 RESID 82 (M): HA 4.633 4.633 4.486 0.147 RESID 82 (M): C 176.181 176.181 175.381 0.800 RESID 82 (M): CA 56.515 56.515 55.691 0.824 RESID 82 (M): CB 34.397 34.397 34.331 0.066 RESID 82 (M): H 7.834 7.834 8.393 -0.559 RESID 83 (V): N 112.666 112.666 112.964 -0.298 RESID 83 (V): HA 4.241 4.241 4.790 -0.549 RESID 83 (V): C 174.847 174.847 173.835 1.012 RESID 83 (V): CA 59.792 59.792 59.105 0.687 RESID 83 (V): CB 34.747 34.747 35.613 -0.866 RESID 83 (V): H 7.395 7.395 8.032 -0.637 RESID 84 (A): N 124.024 124.024 120.010 4.014 RESID 84 (A): HA 4.393 4.393 4.744 -0.351 RESID 84 (A): C 176.681 176.681 175.284 1.397 RESID 84 (A): CA 51.363 51.363 51.136 0.227 RESID 84 (A): CB 22.694 22.694 21.969 0.725 RESID 84 (A): H 8.571 8.571 8.438 0.133 RESID 85 (L): N 122.948 122.948 124.382 -1.434 RESID 85 (L): HA 4.695 4.695 4.497 0.198 RESID 85 (L): C 177.702 177.702 176.634 1.068 RESID 85 (L): CA 54.511 54.511 54.928 -0.417 RESID 85 (L): CB 43.062 43.062 42.823 0.239 RESID 85 (L): H 8.109 8.109 8.125 -0.016 RESID 86 (Q): N 124.316 124.316 122.359 1.957 RESID 86 (Q): HA 4.345 4.345 4.671 -0.326 RESID 86 (Q): C 176.050 176.050 174.386 1.664 RESID 86 (Q): CA 55.028 55.028 53.879 1.149 RESID 86 (Q): CB 33.859 33.859 32.911 0.948 RESID 86 (Q): H 8.483 8.483 8.275 0.208 RESID 87 (R): N 130.047 130.047 122.613 7.434 RESID 87 (R): C 177.068 177.068 175.683 1.385 RESID 87 (R): CB 30.030 30.030 30.774 -0.744 RESID 87 (R): H 9.130 9.130 8.485 0.645 RESID 88 (D): N 119.223 119.223 122.652 -3.429 RESID 88 (D): HA 4.908 4.908 4.749 0.159 RESID 88 (D): CA 51.677 51.677 52.534 -0.857 RESID 88 (D): CB 43.123 43.123 42.588 0.535 RESID 88 (D): H 7.849 7.849 8.163 -0.314 RESID 89 (P): HA 4.579 4.579 4.394 0.185 RESID 89 (P): C 177.589 177.589 176.646 0.943 RESID 89 (P): CA 64.305 64.305 64.148 0.157 RESID 89 (P): CB 33.195 33.195 31.960 1.235 RESID 90 (N): N 116.029 116.029 117.093 -1.064 RESID 90 (N): HA 4.446 4.446 4.645 -0.199 RESID 90 (N): C 175.263 175.263 175.715 -0.452 RESID 90 (N): CA 53.252 53.252 54.654 -1.402 RESID 90 (N): CB 39.789 39.789 39.217 0.573 RESID 90 (N): H 7.583 7.583 8.065 -0.482 RESID 91 (N): N 125.053 125.053 119.205 5.848 RESID 91 (N): HA 4.296 4.296 5.222 -0.926 RESID 91 (N): CA 53.608 53.608 51.556 2.052 RESID 91 (N): CB 40.183 40.183 39.960 0.223 RESID 91 (N): H 7.068 7.068 7.985 -0.917 RESID 92 (P): HA 3.773 3.773 4.369 -0.596 RESID 92 (P): C 177.564 177.564 176.957 0.607 RESID 92 (P): CA 64.860 64.860 64.138 0.722 RESID 92 (P): CB 32.377 32.377 32.119 0.258 RESID 93 (Y): N 117.807 117.807 118.657 -0.850 RESID 93 (Y): HA 3.776 3.776 4.415 -0.639 RESID 93 (Y): C 176.938 176.938 176.007 0.931 RESID 93 (Y): CA 59.903 59.903 58.689 1.214 RESID 93 (Y): CB 39.108 39.108 38.143 0.965 RESID 93 (Y): H 7.920 7.920 7.913 0.007 RESID 94 (D): N 118.032 118.032 119.827 -1.795 RESID 94 (D): HA 4.189 4.189 4.728 -0.539 RESID 94 (D): C 176.160 176.160 176.795 -0.635 RESID 94 (D): CA 54.581 54.581 53.284 1.297 RESID 94 (D): CB 43.096 43.096 39.945 3.151 RESID 94 (D): H 6.995 6.995 8.523 -1.528 RESID 95 (K): N 127.518 127.518 125.721 1.797 RESID 95 (K): HA 3.945 3.945 4.108 -0.163 RESID 95 (K): C 178.263 178.263 176.958 1.305 RESID 95 (K): CA 59.082 59.082 58.096 0.986 RESID 95 (K): CB 32.387 32.387 32.236 0.151 RESID 95 (K): H 8.470 8.470 8.041 0.429 RESID 96 (N): N 119.054 119.054 118.730 0.324 RESID 96 (N): HA 4.052 4.052 4.426 -0.374 RESID 96 (N): C 173.562 173.562 174.665 -1.103 RESID 96 (N): CA 54.105 54.105 54.839 -0.734 RESID 96 (N): CB 39.195 39.195 38.481 0.714 RESID 96 (N): H 7.986 7.986 7.907 0.079 RESID 97 (A): N 117.654 117.654 121.993 -4.339 RESID 97 (A): HA 3.356 3.356 4.343 -0.987 RESID 97 (A): CA 54.662 54.662 52.123 2.539 RESID 97 (A): CB 20.741 20.741 18.945 1.796 RESID 97 (A): H 6.777 6.777 7.213 -0.436 RESID 98 (I): N 125.202 125.202 125.219 -0.017 RESID 98 (I): HA 3.990 3.990 4.476 -0.486 RESID 98 (I): C 176.276 176.276 174.442 1.834 RESID 98 (I): CA 62.549 62.549 60.549 2.000 RESID 98 (I): CB 42.934 42.934 41.632 1.302 RESID 98 (I): H 8.960 8.960 8.318 0.642 RESID 99 (K): N 127.266 127.266 127.839 -0.573 RESID 99 (K): HA 3.841 3.841 4.428 -0.587 RESID 99 (K): C 175.982 175.982 174.716 1.266 RESID 99 (K): CA 57.388 57.388 54.280 3.108 RESID 99 (K): CB 35.213 35.213 35.283 -0.070 RESID 99 (K): H 8.929 8.929 8.736 0.193 RESID 100 (V): N 120.680 120.680 126.713 -6.033 RESID 100 (V): HA 4.158 4.158 4.452 -0.294 RESID 100 (V): C 174.786 174.786 174.635 0.151 RESID 100 (V): CA 61.814 61.814 61.373 0.441 RESID 100 (V): H 7.363 7.363 8.092 -0.729 RESID 101 (N): N 127.192 127.192 124.856 2.336 RESID 101 (N): HA 5.074 5.074 5.470 -0.396 RESID 101 (N): C 175.753 175.753 174.495 1.258 RESID 101 (N): CA 51.448 51.448 51.823 -0.375 RESID 101 (N): CB 42.130 42.130 42.195 -0.065 RESID 101 (N): H 8.997 8.997 8.661 0.336 RESID 102 (N): N 118.027 118.027 120.987 -2.960 RESID 102 (N): HA 4.561 4.561 4.935 -0.374 RESID 102 (N): C 178.869 178.869 177.650 1.219 RESID 102 (N): CA 51.909 51.909 52.309 -0.400 RESID 102 (N): CB 40.117 40.117 39.541 0.576 RESID 102 (N): H 8.255 8.255 8.709 -0.454 RESID 103 (V): N 118.129 118.129 115.857 2.272 RESID 103 (V): HA 3.511 3.511 3.843 -0.332 RESID 103 (V): C 176.966 176.966 176.737 0.229 RESID 103 (V): CA 65.684 65.684 65.151 0.533 RESID 103 (V): CB 32.615 32.615 30.880 1.735 RESID 103 (V): H 8.851 8.851 7.934 0.917 RESID 104 (N): N 117.864 117.864 117.780 0.084 RESID 104 (N): HA 4.495 4.495 4.691 -0.196 RESID 104 (N): C 176.162 176.162 175.935 0.227 RESID 104 (N): CA 54.139 54.139 53.346 0.793 RESID 104 (N): CB 40.167 40.167 39.162 1.005 RESID 104 (N): H 7.146 7.146 8.039 -0.893 RESID 105 (G): N 108.029 108.029 106.470 1.559 RESID 105 (G): C 174.349 174.349 174.110 0.239 RESID 105 (G): CA 46.019 46.019 45.105 0.914 RESID 105 (G): H 7.867 7.867 7.810 0.057 RESID 106 (N): N 119.971 119.971 120.565 -0.594 RESID 106 (N): HA 4.462 4.462 4.738 -0.276 RESID 106 (N): C 175.720 175.720 174.847 0.873 RESID 106 (N): CA 53.233 53.233 52.993 0.240 RESID 106 (N): CB 40.755 40.755 39.212 1.543 RESID 106 (N): H 7.658 7.658 8.387 -0.729 RESID 107 (Q): N 127.295 127.295 122.885 4.410 RESID 107 (Q): HA 4.348 4.348 4.306 0.042 RESID 107 (Q): C 176.582 176.582 175.213 1.369 RESID 107 (Q): CA 59.013 59.013 55.980 3.033 RESID 107 (Q): H 8.649 8.649 8.787 -0.138 RESID 108 (V): N 126.515 126.515 123.866 2.649 RESID 108 (V): HA 3.583 3.583 3.923 -0.340 RESID 108 (V): C 175.869 175.869 175.443 0.426 RESID 108 (V): CA 63.154 63.154 63.009 0.145 RESID 108 (V): CB 35.043 35.043 32.260 2.784 RESID 108 (V): H 9.197 9.197 8.006 1.191 RESID 109 (G): N 101.297 101.297 104.709 -3.412 RESID 109 (G): C 173.935 173.935 171.586 2.349 RESID 109 (G): CA 46.807 46.807 45.190 1.617 RESID 109 (G): H 6.612 6.612 7.556 -0.944 RESID 110 (H): N 124.572 124.572 117.298 7.274 RESID 110 (H): HA 5.064 5.064 4.927 0.137 RESID 110 (H): C 175.634 175.634 173.410 2.224 RESID 110 (H): CA 58.135 58.135 55.559 2.576 RESID 110 (H): CB 34.416 34.416 33.947 0.470 RESID 110 (H): H 8.994 8.994 8.310 0.684 RESID 111 (L): N 120.339 120.339 122.168 -1.829 RESID 111 (L): HA 3.913 3.913 4.488 -0.575 RESID 111 (L): C 177.827 177.827 176.539 1.288 RESID 111 (L): CA 56.961 56.961 54.360 2.601 RESID 111 (L): CB 44.168 44.168 43.451 0.717 RESID 111 (L): H 8.254 8.254 8.128 0.126 RESID 112 (K): N 123.707 123.707 123.896 -0.189 RESID 112 (K): HA 3.965 3.965 4.331 -0.366 RESID 112 (K): C 177.859 177.859 177.851 0.008 RESID 112 (K): CA 58.483 58.483 56.522 1.962 RESID 112 (K): CB 35.050 35.050 32.796 2.254 RESID 112 (K): H 7.769 7.769 8.483 -0.714 RESID 113 (K): N 128.398 128.398 126.047 2.351 RESID 113 (K): HA 3.652 3.652 3.995 -0.343 RESID 113 (K): C 179.448 179.448 178.204 1.244 RESID 113 (K): CA 62.054 62.054 58.942 3.112 RESID 113 (K): CB 32.900 32.900 32.072 0.828 RESID 113 (K): H 9.618 9.618 8.797 0.821 RESID 114 (E): N 122.800 122.800 119.233 3.567 RESID 114 (E): HA 3.895 3.895 4.004 -0.109 RESID 114 (E): C 179.646 179.646 178.283 1.363 RESID 114 (E): CA 61.868 61.868 59.161 2.707 RESID 114 (E): CB 29.505 29.505 28.872 0.633 RESID 114 (E): H 9.504 9.504 8.433 1.071 RESID 115 (L): N 120.459 120.459 119.390 1.069 RESID 115 (L): HA 3.840 3.840 4.342 -0.502 RESID 115 (L): C 180.220 180.220 179.041 1.179 RESID 115 (L): CA 57.391 57.391 56.158 1.233 RESID 115 (L): CB 42.800 42.800 40.870 1.930 RESID 115 (L): H 6.999 6.999 7.610 -0.611 RESID 116 (A): N 124.933 124.933 121.626 3.307 RESID 116 (A): HA 3.564 3.564 4.094 -0.530 RESID 116 (A): C 179.793 179.793 179.590 0.203 RESID 116 (A): CA 56.887 56.887 54.626 2.261 RESID 116 (A): CB 18.256 18.256 18.023 0.233 RESID 116 (A): H 8.268 8.268 8.635 -0.367 RESID 117 (G): N 102.618 102.618 106.630 -4.012 RESID 117 (G): C 179.378 179.378 174.954 4.424 RESID 117 (G): CA 47.648 47.648 46.539 1.109 RESID 117 (G): H 7.850 7.850 7.838 0.012 RESID 118 (A): N 121.834 121.834 122.641 -0.807 RESID 118 (A): HA 3.347 3.347 4.333 -0.986 RESID 118 (A): C 175.710 175.710 179.124 -3.414 RESID 118 (A): CA 53.830 53.830 53.349 0.481 RESID 118 (A): CB 21.351 21.351 19.361 1.990 RESID 118 (A): H 6.711 6.711 7.350 -0.639 RESID 119 (L): N 115.513 115.513 119.324 -3.811 RESID 119 (L): HA 3.689 3.689 4.161 -0.472 RESID 119 (L): C 179.403 179.403 178.959 0.444 RESID 119 (L): CA 57.867 57.867 56.148 1.719 RESID 119 (L): CB 43.403 43.403 40.150 3.253 RESID 119 (L): H 7.751 7.751 7.568 0.183 RESID 120 (A): N 126.169 126.169 123.169 3.000 RESID 120 (A): HA 3.396 3.396 4.119 -0.723 RESID 120 (A): C 180.028 180.028 179.740 0.288 RESID 120 (A): CA 58.470 58.470 54.901 3.569 RESID 120 (A): CB 17.311 17.311 18.081 -0.770 RESID 120 (A): H 8.677 8.677 8.152 0.525 RESID 121 (Y): N 117.202 117.202 116.612 0.590 RESID 121 (Y): HA 3.804 3.804 4.318 -0.514 RESID 121 (Y): C 179.190 179.190 178.216 0.974 RESID 121 (Y): CA 62.446 62.446 61.278 1.168 RESID 121 (Y): CB 41.175 41.175 37.777 3.398 RESID 121 (Y): H 7.814 7.814 7.535 0.279 RESID 122 (I): N 118.376 118.376 120.449 -2.073 RESID 122 (I): HA 3.221 3.221 3.782 -0.561 RESID 122 (I): C 179.567 179.567 178.007 1.560 RESID 122 (I): CA 65.709 65.709 64.544 1.165 RESID 122 (I): CB 39.364 39.364 37.602 1.762 RESID 122 (I): H 6.700 6.700 7.496 -0.796 RESID 123 (M): N 118.715 118.715 117.523 1.192 RESID 123 (M): HA 3.930 3.930 4.250 -0.320 RESID 123 (M): CA 60.578 60.578 56.913 3.665 RESID 123 (M): H 7.875 7.875 7.768 0.107 RESID 124 (D): N 122.640 122.640 118.263 4.377 RESID 124 (D): HA 4.024 4.024 4.515 -0.491 RESID 124 (D): C 178.465 178.465 177.304 1.161 RESID 124 (D): CA 58.125 58.125 56.073 2.052 RESID 124 (D): CB 40.239 40.239 41.606 -1.367 RESID 124 (D): H 8.982 8.982 8.162 0.820 RESID 125 (N): N 114.175 114.175 115.507 -1.332 RESID 125 (N): HA 4.355 4.355 4.798 -0.443 RESID 125 (N): C 178.251 178.251 174.199 4.052 RESID 125 (N): CA 54.217 54.217 53.281 0.936 RESID 125 (N): CB 39.514 39.514 39.313 0.201 RESID 125 (N): H 6.852 6.852 7.926 -1.074 RESID 126 (K): N 117.400 117.400 115.889 1.511 RESID 126 (K): HA 3.637 3.637 4.033 -0.396 RESID 126 (K): C 173.105 173.105 176.081 -2.976 RESID 126 (K): CA 58.019 58.019 56.904 1.115 RESID 126 (K): CB 29.937 29.937 29.389 0.548 RESID 126 (K): H 7.470 7.470 7.575 -0.105 RESID 127 (L): N 116.607 116.607 116.408 0.199 RESID 127 (L): HA 3.888 3.888 4.049 -0.161 RESID 127 (L): C 177.241 177.241 176.477 0.764 RESID 127 (L): CA 57.037 57.037 56.203 0.834 RESID 127 (L): CB 44.944 44.944 42.469 2.475 RESID 127 (L): H 8.129 8.129 7.827 0.302 RESID 128 (A): N 116.230 116.230 115.017 1.213 RESID 128 (A): HA 4.556 4.556 4.482 0.074 RESID 128 (A): C 177.739 177.739 175.376 2.363 RESID 128 (A): CA 51.924 51.924 50.836 1.088 RESID 128 (A): CB 23.349 23.349 21.167 2.182 RESID 128 (A): H 6.989 6.989 7.115 -0.126 RESID 129 (Q): N 122.261 122.261 119.293 2.968 RESID 129 (Q): HA 4.193 4.193 4.684 -0.491 RESID 129 (Q): C 176.405 176.405 174.462 1.943 RESID 129 (Q): CA 56.131 56.131 54.370 1.761 RESID 129 (Q): CB 31.112 31.112 30.163 0.949 RESID 129 (Q): H 9.297 9.297 8.207 1.090 RESID 130 (I): N 124.990 124.990 127.724 -2.734 RESID 130 (I): HA 4.389 4.389 4.757 -0.368 RESID 130 (I): C 175.622 175.622 175.661 -0.039 RESID 130 (I): CA 61.128 61.128 60.523 0.605 RESID 130 (I): CB 40.502 40.502 37.939 2.563 RESID 130 (I): H 8.241 8.241 8.829 -0.588 RESID 131 (E): N 127.920 127.920 126.740 1.180 RESID 131 (E): HA 4.459 4.459 4.414 0.045 RESID 131 (E): C 176.434 176.434 176.272 0.162 RESID 131 (E): CA 55.043 55.043 56.302 -1.259 RESID 131 (E): H 8.550 8.550 8.641 -0.091 RESID 132 (G): N 110.782 110.782 105.028 5.754 RESID 132 (G): C 176.678 176.678 172.815 3.863 RESID 132 (G): CA 45.486 45.486 45.192 0.294 RESID 132 (G): H 8.803 8.803 8.023 0.780 RESID 133 (V): N 122.743 122.743 121.929 0.814 RESID 133 (V): HA 4.458 4.458 4.298 0.160 RESID 133 (V): C 171.962 171.962 174.255 -2.293 RESID 133 (V): CA 60.701 60.701 62.197 -1.496 RESID 133 (V): CB 37.576 37.576 36.423 1.153 RESID 133 (V): H 8.218 8.218 8.789 -0.571 RESID 134 (V): N 129.436 129.436 126.903 2.533 RESID 134 (V): HA 4.246 4.246 4.708 -0.462 RESID 134 (V): C 175.045 175.045 174.874 0.171 RESID 134 (V): CA 60.410 60.410 59.560 0.850 RESID 134 (V): H 7.724 7.724 8.557 -0.833 RESID 135 (P): HA 4.009 4.009 4.456 -0.447 RESID 135 (P): CA 64.896 64.896 64.458 0.438 RESID 135 (P): CB 32.700 32.700 31.744 0.956 RESID 136 (F): N 114.326 114.326 117.722 -3.396 RESID 136 (F): HA 4.151 4.151 4.570 -0.419 RESID 136 (F): C 176.141 176.141 177.017 -0.876 RESID 136 (F): CA 56.884 56.884 58.924 -2.040 RESID 136 (F): CB 39.774 39.774 38.844 0.930 RESID 136 (F): H 6.836 6.836 8.111 -1.275 RESID 137 (G): N 104.766 104.766 107.114 -2.348 RESID 137 (G): C 174.293 174.293 174.742 -0.449 RESID 137 (G): CA 46.785 46.785 45.248 1.537 RESID 137 (G): H 8.246 8.246 7.578 0.668 RESID 138 (A): N 121.881 121.881 118.961 2.920 RESID 138 (A): HA 3.781 3.781 3.927 -0.146 RESID 138 (A): C 176.160 176.160 176.930 -0.770 RESID 138 (A): CA 54.910 54.910 53.357 1.553 RESID 138 (A): CB 19.327 19.327 17.491 1.836 RESID 138 (A): H 8.006 8.006 8.425 -0.419 RESID 139 (N): N 113.333 113.333 116.351 -3.018 RESID 139 (N): HA 4.453 4.453 4.513 -0.060 RESID 139 (N): C 178.321 178.321 175.458 2.863 RESID 139 (N): CA 53.258 53.258 54.925 -1.667 RESID 139 (N): CB 39.189 39.189 39.017 0.172 RESID 139 (N): H 7.816 7.816 8.069 -0.253 RESID 140 (N): N 122.304 122.304 118.231 4.073 RESID 140 (N): HA 4.091 4.091 4.826 -0.735 RESID 140 (N): C 176.004 176.004 174.937 1.067 RESID 140 (N): CA 54.250 54.250 52.821 1.429 RESID 140 (N): CB 40.114 40.114 38.467 1.647 RESID 140 (N): H 7.583 7.583 8.148 -0.565 RESID 141 (A): N 121.529 121.529 126.958 -5.429 RESID 141 (A): HA 3.629 3.629 4.060 -0.431 RESID 141 (A): C 175.797 175.797 177.004 -1.207 RESID 141 (A): CA 54.391 54.391 53.150 1.241 RESID 141 (A): CB 20.390 20.390 18.886 1.504 RESID 141 (A): H 7.986 7.986 8.387 -0.401 RESID 142 (F): N 113.439 113.439 117.583 -4.144 RESID 142 (F): C 178.900 178.900 175.294 3.606 RESID 142 (F): CB 42.402 42.402 39.586 2.816 RESID 142 (F): H 8.092 8.092 7.396 0.696 RESID 143 (T): N 114.555 114.555 118.624 -4.069 RESID 143 (T): HA 5.039 5.039 4.328 0.711 RESID 143 (T): C 177.259 177.259 174.824 2.435 RESID 143 (T): CA 61.022 61.022 63.056 -2.034 RESID 143 (T): H 7.856 7.856 8.455 -0.599 RESID 144 (M): N 123.225 123.225 125.384 -2.159 RESID 144 (M): HA 4.861 4.861 4.863 -0.002 RESID 144 (M): C 173.150 173.150 173.129 0.021 RESID 144 (M): CA 53.809 53.809 51.219 2.590 RESID 144 (M): CB 37.419 37.419 30.910 6.508 RESID 144 (M): H 8.720 8.720 8.137 0.583 RESID 145 (P): HA 4.257 4.257 4.354 -0.097 RESID 145 (P): CA 63.520 63.520 62.754 0.766 RESID 145 (P): CB 33.585 33.585 32.064 1.521 RESID 146 (L): N 117.009 117.009 121.020 -4.011 RESID 146 (L): HA 4.333 4.333 4.767 -0.434 RESID 146 (L): C 174.470 174.470 174.598 -0.128 RESID 146 (L): CA 54.218 54.218 54.348 -0.130 RESID 146 (L): CB 47.198 47.198 45.817 1.381 RESID 146 (L): H 7.300 7.300 8.472 -1.172 RESID 147 (H): N 128.727 128.727 126.257 2.470 RESID 147 (H): HA 4.703 4.703 5.229 -0.526 RESID 147 (H): C 175.525 175.525 174.486 1.039 RESID 147 (H): CA 56.550 56.550 54.666 1.884 RESID 147 (H): CB 33.193 33.193 30.406 2.787 RESID 147 (H): H 9.005 9.005 8.648 0.357 RESID 148 (M): N 127.504 127.504 126.065 1.439 RESID 148 (M): HA 5.093 5.093 5.060 0.033 RESID 148 (M): C 176.063 176.063 175.510 0.553 RESID 148 (M): CA 55.102 55.102 54.563 0.539 RESID 148 (M): CB 37.754 37.754 35.045 2.709 RESID 148 (M): H 8.577 8.577 8.251 0.326 RESID 149 (T): N 117.214 117.214 122.698 -5.484 RESID 149 (T): HA 4.442 4.442 4.759 -0.317 RESID 149 (T): C 175.611 175.611 173.695 1.916 RESID 149 (T): CA 62.210 62.210 63.117 -0.907 RESID 149 (T): CB 71.462 71.462 68.993 2.469 RESID 149 (T): H 8.562 8.562 8.839 -0.277 RESID 150 (F): N 123.446 123.446 128.774 -5.328 RESID 150 (F): HA 4.763 4.763 4.868 -0.105 RESID 150 (F): C 173.281 173.281 173.721 -0.440 RESID 150 (F): CA 57.166 57.166 57.575 -0.409 RESID 150 (F): CB 43.215 43.215 41.408 1.807 RESID 150 (F): H 8.063 8.063 9.008 -0.945 RESID 151 (W): N 124.626 124.626 126.503 -1.877 RESID 151 (W): HA 4.737 4.737 5.316 -0.579 RESID 151 (W): C 174.581 174.581 175.302 -0.721 RESID 151 (W): CA 55.662 55.662 55.790 -0.128 RESID 151 (W): CB 33.560 33.560 33.589 -0.029 RESID 151 (W): H 8.705 8.705 8.591 0.114 RESID 152 (G): N 107.917 107.917 106.462 1.455 RESID 152 (G): C 176.205 176.205 172.494 3.711 RESID 152 (G): CA 47.404 47.404 45.041 2.363 RESID 152 (G): H 8.056 8.056 8.581 -0.525 RESID 153 (K): N 121.060 121.060 121.551 -0.491 RESID 153 (K): HA 4.399 4.399 4.480 -0.081 RESID 153 (K): C 172.347 172.347 177.609 -5.262 RESID 153 (K): CA 55.953 55.953 56.142 -0.189 RESID 153 (K): CB 34.447 34.447 33.304 1.143 RESID 153 (K): H 8.806 8.806 8.540 0.266 RESID 154 (E): N 126.172 126.172 121.820 4.352 RESID 154 (E): HA 3.722 3.722 3.969 -0.247 RESID 154 (E): C 179.543 179.543 178.826 0.717 RESID 154 (E): CA 61.053 61.053 60.541 0.512 RESID 154 (E): CB 30.568 30.568 29.408 1.160 RESID 154 (E): H 9.110 9.110 9.260 -0.150 RESID 155 (E): N 116.044 116.044 118.149 -2.105 RESID 155 (E): HA 3.939 3.939 4.033 -0.094 RESID 155 (E): C 179.288 179.288 178.912 0.376 RESID 155 (E): CA 59.609 59.609 59.256 0.353 RESID 155 (E): CB 29.862 29.862 29.033 0.829 RESID 155 (E): H 9.054 9.054 8.498 0.556 RESID 156 (N): N 117.975 117.975 118.735 -0.760 RESID 156 (N): HA 4.861 4.861 4.551 0.310 RESID 156 (N): C 177.764 177.764 177.710 0.054 RESID 156 (N): CA 53.787 53.787 56.311 -2.524 RESID 156 (N): CB 41.140 41.140 38.014 3.126 RESID 156 (N): H 8.049 8.049 7.547 0.502 RESID 157 (R): N 123.887 123.887 119.944 3.943 RESID 157 (R): HA 1.923 1.923 4.055 -2.132 RESID 157 (R): C 175.069 175.069 178.399 -3.330 RESID 157 (R): CA 61.298 61.298 58.697 2.601 RESID 157 (R): CB 32.175 32.175 29.623 2.552 RESID 157 (R): H 7.438 7.438 8.492 -1.054 RESID 158 (K): N 120.763 120.763 120.051 0.712 RESID 158 (K): HA 3.557 3.557 4.149 -0.592 RESID 158 (K): C 179.222 179.222 178.523 0.699 RESID 158 (K): CA 60.250 60.250 59.151 1.099 RESID 158 (K): CB 32.547 32.547 32.245 0.302 RESID 158 (K): H 8.281 8.281 7.551 0.730 RESID 159 (A): N 122.126 122.126 120.984 1.142 RESID 159 (A): HA 3.815 3.815 4.097 -0.282 RESID 159 (A): C 178.401 178.401 179.928 -1.527 RESID 159 (A): CA 55.847 55.847 54.928 0.919 RESID 159 (A): CB 19.474 19.474 18.412 1.062 RESID 159 (A): H 7.869 7.869 7.522 0.347 RESID 160 (V): N 118.843 118.843 118.394 0.449 RESID 160 (V): HA 3.027 3.027 3.721 -0.694 RESID 160 (V): C 182.541 182.541 177.138 5.403 RESID 160 (V): CA 68.174 68.174 65.332 2.842 RESID 160 (V): CB 32.228 32.228 31.927 0.301 RESID 160 (V): H 7.400 7.400 8.263 -0.863 RESID 161 (S): N 115.825 115.825 115.960 -0.135 RESID 161 (S): HA 3.494 3.494 3.972 -0.478 RESID 161 (S): C 177.700 177.700 176.369 1.331 RESID 161 (S): CA 63.517 63.517 62.286 1.231 RESID 161 (S): CB 63.530 63.530 62.838 0.692 RESID 161 (S): H 7.781 7.781 7.837 -0.056 RESID 162 (D): N 122.654 122.654 120.654 2.000 RESID 162 (D): HA 4.024 4.024 4.355 -0.331 RESID 162 (D): C 181.188 181.188 178.499 2.689 RESID 162 (D): CA 58.147 58.147 57.113 1.034 RESID 162 (D): CB 40.761 40.761 40.938 -0.177 RESID 162 (D): H 9.024 9.024 8.035 0.989 RESID 163 (Q): N 121.737 121.737 119.467 2.270 RESID 163 (Q): HA 3.917 3.917 4.140 -0.223 RESID 163 (Q): C 179.677 179.677 178.299 1.378 RESID 163 (Q): CA 58.897 58.897 58.324 0.573 RESID 163 (Q): CB 27.137 27.137 28.376 -1.239 RESID 163 (Q): H 7.306 7.306 7.525 -0.219 RESID 164 (L): N 118.164 118.164 119.640 -1.476 RESID 164 (L): HA 3.745 3.745 3.995 -0.250 RESID 164 (L): C 178.357 178.357 179.630 -1.273 RESID 164 (L): CA 59.308 59.308 57.797 1.511 RESID 164 (L): CB 41.517 41.517 41.528 -0.011 RESID 164 (L): H 7.537 7.537 8.127 -0.590 RESID 165 (K): N 122.529 122.529 118.198 4.331 RESID 165 (K): HA 3.908 3.908 4.023 -0.115 RESID 165 (K): C 180.698 180.698 178.104 2.594 RESID 165 (K): CA 60.571 60.571 58.982 1.589 RESID 165 (K): CB 33.353 33.353 32.208 1.145 RESID 165 (K): H 8.155 8.155 8.137 0.018 RESID 166 (K): N 121.075 121.075 118.151 2.924 RESID 166 (K): HA 3.667 3.667 4.008 -0.341 RESID 166 (K): C 181.334 181.334 178.794 2.540 RESID 166 (K): CA 59.706 59.706 58.689 1.017 RESID 166 (K): H 7.549 7.549 7.726 -0.177 RESID 167 (H): N 116.575 116.575 116.276 0.299 RESID 167 (H): HA 4.151 4.151 4.513 -0.362 RESID 167 (H): C 177.661 177.661 176.250 1.411 RESID 167 (H): CA 56.833 56.833 57.753 -0.920 RESID 167 (H): CB 33.847 33.847 31.249 2.598 RESID 167 (H): H 7.033 7.033 8.046 -1.013 RESID 168 (G): N 107.239 107.239 108.104 -0.865 RESID 168 (G): C 174.754 174.754 173.883 0.871 RESID 168 (G): CA 46.379 46.379 45.505 0.874 RESID 168 (G): H 7.472 7.472 8.021 -0.549 RESID 169 (F): N 120.389 120.389 119.742 0.647 RESID 169 (F): C 174.695 174.695 173.758 0.937 RESID 169 (F): CB 42.999 42.999 40.702 2.297 RESID 169 (F): H 7.674 7.674 7.695 -0.021 RESID 170 (K): N 121.445 121.445 122.258 -0.813 RESID 170 (K): HA 4.070 4.070 4.530 -0.460 RESID 170 (K): C 174.927 174.927 175.754 -0.827 RESID 170 (K): CA 56.553 56.553 55.079 1.474 RESID 170 (K): CB 35.661 35.661 33.974 1.687 RESID 170 (K): H 8.062 8.062 8.101 -0.039 N HA C CA CB H RESID 52 (D): 1.085 -0.268 -0.107 -0.429 0.844 -0.258 RESID 53 (E): 2.607 -0.311 -0.414 -0.141 1.311 0.000 RESID 54 (E): 2.092 -0.405 1.033 1.652 2.710 0.409 RESID 55 (V): 5.319 -0.085 0.934 -0.414 2.010 0.543 RESID 56 (D): 2.214 -0.508 1.045 1.702 -0.835 -0.185 RESID 57 (S): -1.266 -0.436 0.112 0.784 1.293 -0.811 RESID 58 (V): -0.690 -0.244 -0.244 -0.121 2.306 0.570 RESID 59 (L): -1.416 -0.569 2.249 0.489 1.251 -0.363 RESID 60 (F): -0.286 0.160 1.688 -3.788 -2.136 0.276 RESID 61 (G): -1.261 ----- -0.313 0.560 ----- -0.559 RESID 62 (S): 0.248 -0.022 -1.476 0.278 2.210 0.297 RESID 63 (L): -2.360 -0.016 -2.248 -0.663 5.626 -0.097 RESID 64 (R): 8.403 0.035 0.962 0.355 0.201 0.306 RESID 65 (G): 4.195 ----- 0.080 1.758 ----- 0.460 RESID 66 (H): 0.798 -0.173 -1.047 2.382 2.705 -1.587 RESID 67 (V): -0.285 -0.084 -0.281 0.291 1.890 1.044 RESID 68 (V): -1.617 0.688 -0.278 -2.477 4.426 1.260 RESID 69 (G): -0.673 ----- 0.470 1.565 ----- 0.676 RESID 70 (L): -6.031 -0.012 2.777 1.315 0.142 -0.715 RESID 71 (R): -0.607 -0.492 0.730 1.281 -0.032 0.367 RESID 72 (Y): -2.163 -0.469 -1.166 -2.277 -1.452 -0.589 RESID 73 (Y): 0.644 -0.689 0.557 -2.126 ----- -1.543 RESID 74 (T): -2.095 0.054 1.647 0.164 0.132 0.095 RESID 75 (G): 1.292 ----- -1.067 1.708 ----- -0.995 RESID 76 (V): 4.627 0.060 1.412 -1.030 3.228 0.433 RESID 77 (V): -0.364 -0.432 -0.871 1.693 2.339 0.284 RESID 78 (N): -0.709 -0.174 -1.702 -1.236 1.894 -1.141 RESID 79 (N): -1.539 -0.654 1.968 -0.574 0.654 -0.776 RESID 80 (N): 2.561 -1.219 0.936 3.343 -1.420 0.927 RESID 81 (E): -1.418 -0.289 0.236 0.606 2.357 -0.542 RESID 82 (M): -0.306 0.147 0.800 0.824 0.066 -0.559 RESID 83 (V): -0.298 -0.549 1.012 0.687 -0.866 -0.637 RESID 84 (A): 4.014 -0.351 1.397 0.227 0.725 0.133 RESID 85 (L): -1.434 0.198 1.068 -0.417 0.239 -0.016 RESID 86 (Q): 1.957 -0.326 1.664 1.149 0.948 0.208 RESID 87 (R): 7.434 ----- 1.385 ----- -0.744 0.645 RESID 88 (D): -3.429 0.159 ----- -0.857 0.535 -0.314 RESID 89 (P): ----- 0.185 0.943 0.157 1.235 ----- RESID 90 (N): -1.064 -0.199 -0.452 -1.402 0.573 -0.482 RESID 91 (N): 5.848 -0.926 ----- 2.052 0.223 -0.917 RESID 92 (P): ----- -0.596 0.607 0.722 0.258 ----- RESID 93 (Y): -0.850 -0.639 0.931 1.214 0.965 0.007 RESID 94 (D): -1.795 -0.539 -0.635 1.297 3.151 -1.528 RESID 95 (K): 1.797 -0.163 1.305 0.986 0.151 0.429 RESID 96 (N): 0.324 -0.374 -1.103 -0.734 0.714 0.079 RESID 97 (A): -4.339 -0.987 ----- 2.539 1.796 -0.436 RESID 98 (I): -0.017 -0.486 1.834 2.000 1.302 0.642 RESID 99 (K): -0.573 -0.587 1.266 3.108 -0.070 0.193 RESID 100 (V): -6.033 -0.294 0.151 0.441 ----- -0.729 RESID 101 (N): 2.336 -0.396 1.258 -0.375 -0.065 0.336 RESID 102 (N): -2.960 -0.374 1.219 -0.400 0.576 -0.454 RESID 103 (V): 2.272 -0.332 0.229 0.533 1.735 0.917 RESID 104 (N): 0.084 -0.196 0.227 0.793 1.005 -0.893 RESID 105 (G): 1.559 ----- 0.239 0.914 ----- 0.057 RESID 106 (N): -0.594 -0.276 0.873 0.240 1.543 -0.729 RESID 107 (Q): 4.410 0.042 1.369 3.033 ----- -0.138 RESID 108 (V): 2.649 -0.340 0.426 0.145 2.784 1.191 RESID 109 (G): -3.412 ----- 2.349 1.617 ----- -0.944 RESID 110 (H): 7.274 0.137 2.224 2.576 0.470 0.684 RESID 111 (L): -1.829 -0.575 1.288 2.601 0.717 0.126 RESID 112 (K): -0.189 -0.366 0.008 1.962 2.254 -0.714 RESID 113 (K): 2.351 -0.343 1.244 3.112 0.828 0.821 RESID 114 (E): 3.567 -0.109 1.363 2.707 0.633 1.071 RESID 115 (L): 1.069 -0.502 1.179 1.233 1.930 -0.611 RESID 116 (A): 3.307 -0.530 0.203 2.261 0.233 -0.367 RESID 117 (G): -4.012 ----- 4.424 1.109 ----- 0.012 RESID 118 (A): -0.807 -0.986 -3.414 0.481 1.990 -0.639 RESID 119 (L): -3.811 -0.472 0.444 1.719 3.253 0.183 RESID 120 (A): 3.000 -0.723 0.288 3.569 -0.770 0.525 RESID 121 (Y): 0.590 -0.514 0.974 1.168 3.398 0.279 RESID 122 (I): -2.073 -0.561 1.560 1.165 1.762 -0.796 RESID 123 (M): 1.192 -0.320 ----- 3.665 ----- 0.107 RESID 124 (D): 4.377 -0.491 1.161 2.052 -1.367 0.820 RESID 125 (N): -1.332 -0.443 4.052 0.936 0.201 -1.074 RESID 126 (K): 1.511 -0.396 -2.976 1.115 0.548 -0.105 RESID 127 (L): 0.199 -0.161 0.764 0.834 2.475 0.302 RESID 128 (A): 1.213 0.074 2.363 1.088 2.182 -0.126 RESID 129 (Q): 2.968 -0.491 1.943 1.761 0.949 1.090 RESID 130 (I): -2.734 -0.368 -0.039 0.605 2.563 -0.588 RESID 131 (E): 1.180 0.045 0.162 -1.259 ----- -0.091 RESID 132 (G): 5.754 ----- 3.863 0.294 ----- 0.780 RESID 133 (V): 0.814 0.160 -2.293 -1.496 1.153 -0.571 RESID 134 (V): 2.533 -0.462 0.171 0.850 ----- -0.833 RESID 135 (P): ----- -0.447 ----- 0.438 0.956 ----- RESID 136 (F): -3.396 -0.419 -0.876 -2.040 0.930 -1.275 RESID 137 (G): -2.348 ----- -0.449 1.537 ----- 0.668 RESID 138 (A): 2.920 -0.146 -0.770 1.553 1.836 -0.419 RESID 139 (N): -3.018 -0.060 2.863 -1.667 0.172 -0.253 RESID 140 (N): 4.073 -0.735 1.067 1.429 1.647 -0.565 RESID 141 (A): -5.429 -0.431 -1.207 1.241 1.504 -0.401 RESID 142 (F): -4.144 ----- 3.606 ----- 2.816 0.696 RESID 143 (T): -4.069 0.711 2.435 -2.034 ----- -0.599 RESID 144 (M): -2.159 -0.002 0.021 2.590 6.508 0.583 RESID 145 (P): ----- -0.097 ----- 0.766 1.521 ----- RESID 146 (L): -4.011 -0.434 -0.128 -0.130 1.381 -1.172 RESID 147 (H): 2.470 -0.526 1.039 1.884 2.787 0.357 RESID 148 (M): 1.439 0.033 0.553 0.539 2.709 0.326 RESID 149 (T): -5.484 -0.317 1.916 -0.907 2.469 -0.277 RESID 150 (F): -5.328 -0.105 -0.440 -0.409 1.807 -0.945 RESID 151 (W): -1.877 -0.579 -0.721 -0.128 -0.029 0.114 RESID 152 (G): 1.455 ----- 3.711 2.363 ----- -0.525 RESID 153 (K): -0.491 -0.081 -5.262 -0.189 1.143 0.266 RESID 154 (E): 4.352 -0.247 0.717 0.512 1.160 -0.150 RESID 155 (E): -2.105 -0.094 0.376 0.353 0.829 0.556 RESID 156 (N): -0.760 0.310 0.054 -2.524 3.126 0.502 RESID 157 (R): 3.943 -2.132 -3.330 2.601 2.552 -1.054 RESID 158 (K): 0.712 -0.592 0.699 1.099 0.302 0.730 RESID 159 (A): 1.142 -0.282 -1.527 0.919 1.062 0.347 RESID 160 (V): 0.449 -0.694 5.403 2.842 0.301 -0.863 RESID 161 (S): -0.135 -0.478 1.331 1.231 0.692 -0.056 RESID 162 (D): 2.000 -0.331 2.689 1.034 -0.177 0.989 RESID 163 (Q): 2.270 -0.223 1.378 0.573 -1.239 -0.219 RESID 164 (L): -1.476 -0.250 -1.273 1.511 -0.011 -0.590 RESID 165 (K): 4.331 -0.115 2.594 1.589 1.145 0.018 RESID 166 (K): 2.924 -0.341 2.540 1.017 ----- -0.177 RESID 167 (H): 0.299 -0.362 1.411 -0.920 2.598 -1.013 RESID 168 (G): -0.865 ----- 0.871 0.874 ----- -0.549 RESID 169 (F): 0.647 ----- 0.937 ----- 2.297 -0.021 RESID 170 (K): -0.813 -0.460 -0.827 1.474 1.687 -0.039 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 115 Average Difference: -0.283 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 128 Average Difference: 0.308 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.708 ppm Count: 114 Average Difference: -0.613 +/- 1.601 ppm DATA CS_STAT_INFO CA RMS: 1.564 ppm Count: 117 Average Difference: -0.717 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 101 Average Difference: -1.248 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 115 Average Difference: 0.095 +/- 0.651 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 51 (S): HA 4.132 4.132 4.152 -0.020 RESID 51 (S): C 175.388 175.388 175.049 0.339 RESID 51 (S): CA 59.546 59.546 60.636 -1.091 RESID 51 (S): CB 64.627 64.627 63.510 1.117 RESID 52 (D): N 122.751 122.751 118.832 3.919 RESID 52 (D): HA 4.228 4.228 4.629 -0.401 RESID 52 (D): C 177.122 177.122 178.022 -0.900 RESID 52 (D): CA 55.747 55.747 56.018 -0.271 RESID 52 (D): CB 41.668 41.668 40.803 0.865 RESID 52 (D): H 8.271 8.271 8.649 -0.378 RESID 53 (E): N 120.650 120.650 119.966 0.684 RESID 53 (E): HA 3.915 3.915 4.215 -0.300 RESID 53 (E): C 177.380 177.380 177.602 -0.222 RESID 53 (E): CA 57.670 57.670 58.406 -0.736 RESID 53 (E): CB 31.096 31.096 30.443 0.653 RESID 53 (E): H 7.911 7.911 7.636 0.275 RESID 54 (E): N 122.537 122.537 117.814 4.723 RESID 54 (E): HA 3.982 3.982 4.305 -0.323 RESID 54 (E): C 177.364 177.364 177.360 0.004 RESID 54 (E): CA 57.235 57.235 56.105 1.130 RESID 54 (E): CB 30.913 30.913 28.759 2.154 RESID 54 (E): H 7.938 7.938 8.030 -0.092 RESID 55 (V): N 121.421 121.421 114.167 7.254 RESID 55 (V): HA 3.820 3.820 3.967 -0.147 RESID 55 (V): C 176.642 176.642 176.040 0.602 RESID 55 (V): CA 63.079 63.079 63.084 -0.005 RESID 55 (V): CB 33.839 33.839 31.966 1.873 RESID 55 (V): H 7.773 7.773 7.527 0.246 RESID 56 (D): N 124.256 124.256 122.931 1.325 RESID 56 (D): HA 4.321 4.321 4.651 -0.330 RESID 56 (D): C 176.628 176.628 175.482 1.146 RESID 56 (D): CA 55.306 55.306 55.077 0.230 RESID 56 (D): CB 41.796 41.796 41.059 0.737 RESID 56 (D): H 8.109 8.109 7.809 0.300 RESID 57 (S): N 116.602 116.602 118.651 -2.049 RESID 57 (S): HA 4.171 4.171 4.693 -0.522 RESID 57 (S): C 174.493 174.493 174.457 0.036 RESID 57 (S): CA 59.127 59.127 58.450 0.676 RESID 57 (S): CB 65.240 65.240 64.309 0.931 RESID 57 (S): H 7.650 7.650 8.559 -0.909 RESID 58 (V): N 121.062 121.062 120.841 0.221 RESID 58 (V): HA 4.343 4.343 4.421 -0.078 RESID 58 (V): C 175.102 175.102 175.075 0.027 RESID 58 (V): CA 60.699 60.699 61.170 -0.471 RESID 58 (V): CB 35.738 35.738 33.139 2.599 RESID 58 (V): H 9.140 9.140 8.762 0.378 RESID 59 (L): N 124.289 124.289 128.060 -3.771 RESID 59 (L): HA 3.208 3.208 4.591 -1.383 RESID 59 (L): C 178.716 178.716 176.751 1.965 RESID 59 (L): CA 55.431 55.431 55.158 0.273 RESID 59 (L): CB 42.527 42.527 40.705 1.822 RESID 59 (L): H 7.899 7.899 8.733 -0.834 RESID 60 (F): N 127.867 127.867 129.113 -1.246 RESID 60 (F): HA 4.621 4.621 4.536 0.085 RESID 60 (F): C 177.138 177.138 174.977 2.161 RESID 60 (F): CA 55.668 55.668 59.410 -3.742 RESID 60 (F): CB 38.542 38.542 40.919 -2.377 RESID 60 (F): H 8.895 8.895 8.773 0.122 RESID 61 (G): N 104.204 104.204 103.687 0.517 RESID 61 (G): C 171.354 171.354 172.291 -0.937 RESID 61 (G): CA 45.147 45.147 44.636 0.511 RESID 61 (G): H 6.803 6.803 7.718 -0.915 RESID 62 (S): N 115.283 115.283 114.836 0.447 RESID 62 (S): HA 5.415 5.415 5.052 0.363 RESID 62 (S): C 172.742 172.742 173.316 -0.574 RESID 62 (S): CA 57.782 57.782 56.879 0.903 RESID 62 (S): CB 68.090 68.090 66.385 1.704 RESID 62 (S): H 8.545 8.545 8.316 0.229 RESID 63 (L): N 120.955 120.955 119.783 1.172 RESID 63 (L): HA 4.320 4.320 4.893 -0.573 RESID 63 (L): C 175.455 175.455 176.550 -1.095 RESID 63 (L): CA 55.175 55.175 54.282 0.893 RESID 63 (L): CB 48.522 48.522 44.647 3.876 RESID 63 (L): H 8.641 8.641 8.279 0.362 RESID 64 (R): N 125.221 125.221 117.981 7.240 RESID 64 (R): HA 4.725 4.725 5.137 -0.412 RESID 64 (R): C 176.629 176.629 175.840 0.789 RESID 64 (R): CA 55.584 55.584 54.777 0.807 RESID 64 (R): CB 31.603 31.603 30.132 1.471 RESID 64 (R): H 8.289 8.289 8.742 -0.453 RESID 65 (G): N 112.442 112.442 108.645 3.797 RESID 65 (G): C 172.784 172.784 173.039 -0.255 RESID 65 (G): CA 45.566 45.566 44.419 1.147 RESID 65 (G): H 8.540 8.540 7.691 0.849 RESID 66 (H): N 117.440 117.440 119.107 -1.667 RESID 66 (H): HA 4.984 4.984 5.063 -0.079 RESID 66 (H): C 174.571 174.571 175.006 -0.435 RESID 66 (H): CA 57.791 57.791 55.127 2.663 RESID 66 (H): CB 35.851 35.851 29.984 5.867 RESID 66 (H): H 6.699 6.699 8.594 -1.895 RESID 67 (V): N 124.082 124.082 125.304 -1.222 RESID 67 (V): HA 4.080 4.080 3.916 0.164 RESID 67 (V): C 175.991 175.991 175.226 0.765 RESID 67 (V): CA 62.350 62.350 63.207 -0.857 RESID 67 (V): CB 32.894 32.894 32.295 0.599 RESID 67 (V): H 9.347 9.347 8.261 1.085 RESID 68 (V): N 119.330 119.330 127.865 -8.535 RESID 68 (V): HA 4.983 4.983 4.103 0.880 RESID 68 (V): C 176.940 176.940 176.825 0.115 RESID 68 (V): CA 60.095 60.095 62.970 -2.875 RESID 68 (V): CB 35.866 35.866 32.449 3.417 RESID 68 (V): H 9.187 9.187 8.864 0.323 RESID 69 (G): N 108.799 108.799 108.413 0.386 RESID 69 (G): C 176.080 176.080 176.090 -0.010 RESID 69 (G): CA 47.754 47.754 47.132 0.622 RESID 69 (G): H 9.160 9.160 7.612 1.548 RESID 70 (L): N 115.170 115.170 122.217 -7.047 RESID 70 (L): HA 4.096 4.096 4.068 0.028 RESID 70 (L): C 180.919 180.919 178.333 2.586 RESID 70 (L): CA 58.104 58.104 57.674 0.430 RESID 70 (L): CB 41.908 41.908 41.539 0.369 RESID 70 (L): H 6.761 6.761 7.931 -1.170 RESID 71 (R): N 114.239 114.239 114.519 -0.280 RESID 71 (R): HA 3.749 3.749 4.208 -0.459 RESID 71 (R): C 177.953 177.953 177.487 0.466 RESID 71 (R): CA 58.113 58.113 57.009 1.104 RESID 71 (R): CB 30.068 30.068 29.355 0.713 RESID 71 (R): H 8.167 8.167 7.879 0.288 RESID 72 (Y): N 119.348 119.348 121.503 -2.155 RESID 72 (Y): HA 3.815 3.815 4.201 -0.386 RESID 72 (Y): C 174.749 174.749 175.932 -1.183 RESID 72 (Y): CA 58.814 58.814 61.461 -2.647 RESID 72 (Y): CB 37.817 37.817 38.767 -0.950 RESID 72 (Y): H 7.333 7.333 8.124 -0.791 RESID 73 (Y): N 117.827 117.827 117.098 0.729 RESID 73 (Y): HA 3.769 3.769 4.636 -0.867 RESID 73 (Y): C 176.716 176.716 176.723 -0.007 RESID 73 (Y): CA 57.384 57.384 59.166 -1.782 RESID 73 (Y): H 6.986 6.986 8.233 -1.247 RESID 74 (T): N 108.253 108.253 110.287 -2.034 RESID 74 (T): HA 4.339 4.339 4.458 -0.119 RESID 74 (T): C 177.109 177.109 175.945 1.164 RESID 74 (T): CA 61.869 61.869 62.199 -0.330 RESID 74 (T): CB 70.817 70.817 71.053 -0.236 RESID 74 (T): H 8.350 8.350 8.383 -0.033 RESID 75 (G): N 111.655 111.655 112.532 -0.877 RESID 75 (G): C 173.903 173.903 173.652 0.251 RESID 75 (G): CA 47.066 47.066 45.384 1.682 RESID 75 (G): H 7.589 7.589 8.690 -1.101 RESID 76 (V): N 122.677 122.677 115.015 7.662 RESID 76 (V): HA 4.159 4.159 4.615 -0.456 RESID 76 (V): C 176.771 176.771 174.053 2.718 RESID 76 (V): CA 61.795 61.795 60.303 1.492 RESID 76 (V): CB 35.413 35.413 33.796 1.617 RESID 76 (V): H 7.683 7.683 7.326 0.357 RESID 77 (V): N 123.680 123.680 117.947 5.733 RESID 77 (V): HA 4.057 4.057 4.419 -0.362 RESID 77 (V): C 173.920 173.920 173.948 -0.028 RESID 77 (V): CA 61.073 61.073 59.077 1.996 RESID 77 (V): CB 36.582 36.582 34.375 2.207 RESID 77 (V): H 8.470 8.470 7.850 0.620 RESID 78 (N): N 121.071 121.071 119.116 1.955 RESID 78 (N): HA 4.510 4.510 4.727 -0.217 RESID 78 (N): C 174.637 174.637 176.272 -1.635 RESID 78 (N): CA 52.136 52.136 53.244 -1.108 RESID 78 (N): CB 42.117 42.117 40.599 1.518 RESID 78 (N): H 7.519 7.519 8.631 -1.112 RESID 79 (N): N 117.674 117.674 118.972 -1.298 RESID 79 (N): HA 3.785 3.785 4.367 -0.582 RESID 79 (N): C 177.430 177.430 174.702 2.728 RESID 79 (N): CA 55.865 55.865 55.840 0.025 RESID 79 (N): CB 39.073 39.073 38.683 0.390 RESID 79 (N): H 8.069 8.069 8.842 -0.773 RESID 80 (N): N 117.097 117.097 111.752 5.345 RESID 80 (N): HA 3.835 3.835 4.839 -1.004 RESID 80 (N): C 174.497 174.497 174.202 0.295 RESID 80 (N): CA 55.890 55.890 52.128 3.762 RESID 80 (N): CB 38.364 38.364 38.099 0.265 RESID 80 (N): H 8.810 8.810 7.947 0.863 RESID 81 (E): N 120.093 120.093 121.704 -1.611 RESID 81 (E): HA 4.056 4.056 4.272 -0.216 RESID 81 (E): C 176.013 176.013 175.388 0.625 RESID 81 (E): CA 56.903 56.903 56.774 0.129 RESID 81 (E): CB 33.459 33.459 31.077 2.382 RESID 81 (E): H 7.224 7.224 7.593 -0.369 RESID 82 (M): N 121.855 121.855 123.241 -1.386 RESID 82 (M): HA 4.633 4.633 4.733 -0.100 RESID 82 (M): C 176.181 176.181 175.800 0.381 RESID 82 (M): CA 56.515 56.515 54.865 1.650 RESID 82 (M): CB 34.397 34.397 33.310 1.087 RESID 82 (M): H 7.834 7.834 8.494 -0.660 RESID 83 (V): N 112.666 112.666 115.960 -3.294 RESID 83 (V): HA 4.241 4.241 5.056 -0.815 RESID 83 (V): C 174.847 174.847 174.131 0.716 RESID 83 (V): CA 59.792 59.792 58.817 0.975 RESID 83 (V): CB 34.747 34.747 35.910 -1.163 RESID 83 (V): H 7.395 7.395 8.351 -0.956 RESID 84 (A): N 124.024 124.024 120.399 3.625 RESID 84 (A): HA 4.393 4.393 4.774 -0.381 RESID 84 (A): C 176.681 176.681 175.315 1.366 RESID 84 (A): CA 51.363 51.363 50.719 0.643 RESID 84 (A): CB 22.694 22.694 22.448 0.246 RESID 84 (A): H 8.571 8.571 8.389 0.182 RESID 85 (L): N 122.948 122.948 124.070 -1.122 RESID 85 (L): HA 4.695 4.695 4.458 0.237 RESID 85 (L): C 177.702 177.702 176.390 1.312 RESID 85 (L): CA 54.511 54.511 54.914 -0.404 RESID 85 (L): CB 43.062 43.062 41.435 1.627 RESID 85 (L): H 8.109 8.109 8.416 -0.307 RESID 86 (Q): N 124.316 124.316 125.371 -1.055 RESID 86 (Q): HA 4.345 4.345 4.657 -0.312 RESID 86 (Q): C 176.050 176.050 174.786 1.264 RESID 86 (Q): CA 55.028 55.028 53.776 1.252 RESID 86 (Q): CB 33.859 33.859 32.800 1.059 RESID 86 (Q): H 8.483 8.483 8.570 -0.087 RESID 87 (R): N 130.047 130.047 124.149 5.898 RESID 87 (R): C 177.068 177.068 176.074 0.994 RESID 87 (R): CB 30.030 30.030 30.994 -0.964 RESID 87 (R): H 9.130 9.130 8.379 0.751 RESID 88 (D): N 119.223 119.223 121.202 -1.979 RESID 88 (D): HA 4.908 4.908 4.761 0.147 RESID 88 (D): CA 51.677 51.677 52.416 -0.739 RESID 88 (D): CB 43.123 43.123 42.492 0.631 RESID 88 (D): H 7.849 7.849 8.119 -0.270 RESID 89 (P): HA 4.579 4.579 4.448 0.131 RESID 89 (P): C 177.589 177.589 176.886 0.703 RESID 89 (P): CA 64.305 64.305 64.153 0.152 RESID 89 (P): CB 33.195 33.195 32.107 1.088 RESID 90 (N): N 116.029 116.029 117.975 -1.946 RESID 90 (N): HA 4.446 4.446 4.619 -0.173 RESID 90 (N): C 175.263 175.263 175.544 -0.281 RESID 90 (N): CA 53.252 53.252 54.105 -0.853 RESID 90 (N): CB 39.789 39.789 39.727 0.062 RESID 90 (N): H 7.583 7.583 8.081 -0.498 RESID 91 (N): N 125.053 125.053 119.335 5.718 RESID 91 (N): HA 4.296 4.296 4.970 -0.674 RESID 91 (N): CA 53.608 53.608 51.109 2.499 RESID 91 (N): CB 40.183 40.183 38.245 1.938 RESID 91 (N): H 7.068 7.068 8.271 -1.203 RESID 92 (P): HA 3.773 3.773 4.270 -0.497 RESID 92 (P): C 177.564 177.564 178.255 -0.691 RESID 92 (P): CA 64.860 64.860 65.244 -0.384 RESID 92 (P): CB 32.377 32.377 32.211 0.166 RESID 93 (Y): N 117.807 117.807 119.523 -1.716 RESID 93 (Y): HA 3.776 3.776 4.462 -0.686 RESID 93 (Y): C 176.938 176.938 176.161 0.777 RESID 93 (Y): CA 59.903 59.903 59.459 0.444 RESID 93 (Y): CB 39.108 39.108 38.067 1.041 RESID 93 (Y): H 7.920 7.920 8.286 -0.366 RESID 94 (D): N 118.032 118.032 121.450 -3.418 RESID 94 (D): HA 4.189 4.189 4.986 -0.797 RESID 94 (D): C 176.160 176.160 176.727 -0.567 RESID 94 (D): CA 54.581 54.581 53.921 0.660 RESID 94 (D): CB 43.096 43.096 38.869 4.227 RESID 94 (D): H 6.995 6.995 8.858 -1.863 RESID 95 (K): N 127.518 127.518 119.809 7.709 RESID 95 (K): HA 3.945 3.945 4.074 -0.129 RESID 95 (K): C 178.263 178.263 176.788 1.475 RESID 95 (K): CA 59.082 59.082 58.185 0.897 RESID 95 (K): CB 32.387 32.387 32.280 0.107 RESID 95 (K): H 8.470 8.470 7.692 0.778 RESID 96 (N): N 119.054 119.054 115.827 3.227 RESID 96 (N): HA 4.052 4.052 4.453 -0.401 RESID 96 (N): C 173.562 173.562 174.681 -1.119 RESID 96 (N): CA 54.105 54.105 54.025 0.080 RESID 96 (N): CB 39.195 39.195 38.308 0.887 RESID 96 (N): H 7.986 7.986 8.262 -0.276 RESID 97 (A): N 117.654 117.654 122.695 -5.041 RESID 97 (A): HA 3.356 3.356 4.406 -1.050 RESID 97 (A): CA 54.662 54.662 51.602 3.060 RESID 97 (A): CB 20.741 20.741 19.122 1.619 RESID 97 (A): H 6.777 6.777 7.173 -0.396 RESID 98 (I): N 125.202 125.202 125.468 -0.266 RESID 98 (I): HA 3.990 3.990 4.392 -0.402 RESID 98 (I): C 176.276 176.276 174.944 1.332 RESID 98 (I): CA 62.549 62.549 60.203 2.346 RESID 98 (I): CB 42.934 42.934 39.771 3.163 RESID 98 (I): H 8.960 8.960 8.212 0.748 RESID 99 (K): N 127.266 127.266 129.511 -2.245 RESID 99 (K): HA 3.841 3.841 4.103 -0.262 RESID 99 (K): C 175.982 175.982 174.678 1.304 RESID 99 (K): CA 57.388 57.388 56.016 1.372 RESID 99 (K): CB 35.213 35.213 33.302 1.911 RESID 99 (K): H 8.929 8.929 8.608 0.321 RESID 100 (V): N 120.680 120.680 128.314 -7.634 RESID 100 (V): HA 4.158 4.158 4.661 -0.503 RESID 100 (V): C 174.786 174.786 174.073 0.713 RESID 100 (V): CA 61.814 61.814 59.994 1.820 RESID 100 (V): H 7.363 7.363 7.771 -0.408 RESID 101 (N): N 127.192 127.192 126.630 0.562 RESID 101 (N): HA 5.074 5.074 4.994 0.080 RESID 101 (N): C 175.753 175.753 174.244 1.509 RESID 101 (N): CA 51.448 51.448 51.631 -0.183 RESID 101 (N): CB 42.130 42.130 40.607 1.523 RESID 101 (N): H 8.997 8.997 8.581 0.416 RESID 102 (N): N 118.027 118.027 118.354 -0.327 RESID 102 (N): HA 4.561 4.561 4.949 -0.388 RESID 102 (N): C 178.869 178.869 177.534 1.335 RESID 102 (N): CA 51.909 51.909 52.880 -0.971 RESID 102 (N): CB 40.117 40.117 39.923 0.194 RESID 102 (N): H 8.255 8.255 8.775 -0.520 RESID 103 (V): N 118.129 118.129 117.232 0.897 RESID 103 (V): HA 3.511 3.511 3.846 -0.335 RESID 103 (V): C 176.966 176.966 176.249 0.717 RESID 103 (V): CA 65.684 65.684 65.010 0.674 RESID 103 (V): CB 32.615 32.615 31.370 1.245 RESID 103 (V): H 8.851 8.851 8.041 0.810 RESID 104 (N): N 117.864 117.864 118.981 -1.117 RESID 104 (N): HA 4.495 4.495 4.595 -0.100 RESID 104 (N): C 176.162 176.162 176.358 -0.196 RESID 104 (N): CA 54.139 54.139 53.973 0.166 RESID 104 (N): CB 40.167 40.167 38.814 1.353 RESID 104 (N): H 7.146 7.146 8.152 -1.006 RESID 105 (G): N 108.029 108.029 107.269 0.760 RESID 105 (G): C 174.349 174.349 173.699 0.650 RESID 105 (G): CA 46.019 46.019 45.028 0.991 RESID 105 (G): H 7.867 7.867 7.838 0.029 RESID 106 (N): N 119.971 119.971 119.148 0.823 RESID 106 (N): HA 4.462 4.462 4.894 -0.432 RESID 106 (N): C 175.720 175.720 174.097 1.623 RESID 106 (N): CA 53.233 53.233 52.085 1.148 RESID 106 (N): CB 40.755 40.755 39.829 0.926 RESID 106 (N): H 7.658 7.658 7.916 -0.258 RESID 107 (Q): N 127.295 127.295 119.657 7.638 RESID 107 (Q): HA 4.348 4.348 4.368 -0.020 RESID 107 (Q): C 176.582 176.582 175.147 1.435 RESID 107 (Q): CA 59.013 59.013 55.871 3.142 RESID 107 (Q): H 8.649 8.649 8.589 0.060 RESID 108 (V): N 126.515 126.515 123.739 2.776 RESID 108 (V): HA 3.583 3.583 4.154 -0.571 RESID 108 (V): C 175.869 175.869 175.280 0.589 RESID 108 (V): CA 63.154 63.154 63.066 0.088 RESID 108 (V): CB 35.043 35.043 32.987 2.056 RESID 108 (V): H 9.197 9.197 7.777 1.420 RESID 109 (G): N 101.297 101.297 102.969 -1.672 RESID 109 (G): C 173.935 173.935 171.395 2.540 RESID 109 (G): CA 46.807 46.807 45.276 1.531 RESID 109 (G): H 6.612 6.612 7.284 -0.672 RESID 110 (H): N 124.572 124.572 116.553 8.019 RESID 110 (H): HA 5.064 5.064 5.207 -0.142 RESID 110 (H): C 175.634 175.634 173.584 2.050 RESID 110 (H): CA 58.135 58.135 55.528 2.607 RESID 110 (H): CB 34.416 34.416 33.980 0.436 RESID 110 (H): H 8.994 8.994 8.247 0.747 RESID 111 (L): N 120.339 120.339 121.555 -1.216 RESID 111 (L): HA 3.913 3.913 4.479 -0.566 RESID 111 (L): C 177.827 177.827 175.491 2.336 RESID 111 (L): CA 56.961 56.961 53.814 3.147 RESID 111 (L): CB 44.168 44.168 43.662 0.506 RESID 111 (L): H 8.254 8.254 8.535 -0.281 RESID 112 (K): N 123.707 123.707 123.005 0.702 RESID 112 (K): HA 3.965 3.965 4.375 -0.410 RESID 112 (K): C 177.859 177.859 177.596 0.263 RESID 112 (K): CA 58.483 58.483 56.449 2.034 RESID 112 (K): CB 35.050 35.050 32.776 2.274 RESID 112 (K): H 7.769 7.769 8.412 -0.643 RESID 113 (K): N 128.398 128.398 125.827 2.571 RESID 113 (K): HA 3.652 3.652 4.090 -0.438 RESID 113 (K): C 179.448 179.448 178.128 1.320 RESID 113 (K): CA 62.054 62.054 59.069 2.985 RESID 113 (K): CB 32.900 32.900 32.063 0.837 RESID 113 (K): H 9.618 9.618 8.810 0.808 RESID 114 (E): N 122.800 122.800 118.585 4.215 RESID 114 (E): HA 3.895 3.895 3.994 -0.099 RESID 114 (E): C 179.646 179.646 178.473 1.173 RESID 114 (E): CA 61.868 61.868 58.779 3.089 RESID 114 (E): CB 29.505 29.505 28.829 0.676 RESID 114 (E): H 9.504 9.504 8.372 1.132 RESID 115 (L): N 120.459 120.459 119.350 1.109 RESID 115 (L): HA 3.840 3.840 4.375 -0.535 RESID 115 (L): C 180.220 180.220 179.566 0.654 RESID 115 (L): CA 57.391 57.391 56.294 1.097 RESID 115 (L): CB 42.800 42.800 40.764 2.036 RESID 115 (L): H 6.999 6.999 7.664 -0.665 RESID 116 (A): N 124.933 124.933 121.644 3.289 RESID 116 (A): HA 3.564 3.564 4.092 -0.528 RESID 116 (A): C 179.793 179.793 179.625 0.168 RESID 116 (A): CA 56.887 56.887 54.712 2.175 RESID 116 (A): CB 18.256 18.256 18.124 0.132 RESID 116 (A): H 8.268 8.268 8.382 -0.114 RESID 117 (G): N 102.618 102.618 106.312 -3.694 RESID 117 (G): C 179.378 179.378 174.882 4.496 RESID 117 (G): CA 47.648 47.648 46.498 1.150 RESID 117 (G): H 7.850 7.850 7.852 -0.002 RESID 118 (A): N 121.834 121.834 122.957 -1.123 RESID 118 (A): HA 3.347 3.347 4.087 -0.740 RESID 118 (A): C 175.710 175.710 179.422 -3.712 RESID 118 (A): CA 53.830 53.830 53.895 -0.065 RESID 118 (A): CB 21.351 21.351 19.204 2.147 RESID 118 (A): H 6.711 6.711 7.304 -0.593 RESID 119 (L): N 115.513 115.513 119.128 -3.615 RESID 119 (L): HA 3.689 3.689 4.133 -0.444 RESID 119 (L): C 179.403 179.403 178.903 0.500 RESID 119 (L): CA 57.867 57.867 56.130 1.737 RESID 119 (L): CB 43.403 43.403 40.225 3.178 RESID 119 (L): H 7.751 7.751 7.594 0.157 RESID 120 (A): N 126.169 126.169 122.527 3.642 RESID 120 (A): HA 3.396 3.396 3.961 -0.565 RESID 120 (A): C 180.028 180.028 179.640 0.388 RESID 120 (A): CA 58.470 58.470 54.708 3.762 RESID 120 (A): CB 17.311 17.311 17.983 -0.672 RESID 120 (A): H 8.677 8.677 8.100 0.577 RESID 121 (Y): N 117.202 117.202 116.680 0.522 RESID 121 (Y): HA 3.804 3.804 4.272 -0.468 RESID 121 (Y): C 179.190 179.190 177.897 1.293 RESID 121 (Y): CA 62.446 62.446 61.278 1.168 RESID 121 (Y): CB 41.175 41.175 38.143 3.032 RESID 121 (Y): H 7.814 7.814 7.468 0.346 RESID 122 (I): N 118.376 118.376 120.480 -2.104 RESID 122 (I): HA 3.221 3.221 3.767 -0.546 RESID 122 (I): C 179.567 179.567 177.840 1.727 RESID 122 (I): CA 65.709 65.709 64.388 1.321 RESID 122 (I): CB 39.364 39.364 37.791 1.573 RESID 122 (I): H 6.700 6.700 7.541 -0.841 RESID 123 (M): N 118.715 118.715 119.705 -0.990 RESID 123 (M): HA 3.930 3.930 4.043 -0.113 RESID 123 (M): CA 60.578 60.578 57.760 2.818 RESID 123 (M): H 7.875 7.875 8.401 -0.526 RESID 124 (D): N 122.640 122.640 119.648 2.992 RESID 124 (D): HA 4.024 4.024 4.339 -0.315 RESID 124 (D): C 178.465 178.465 178.134 0.331 RESID 124 (D): CA 58.125 58.125 57.114 1.011 RESID 124 (D): CB 40.239 40.239 40.899 -0.660 RESID 124 (D): H 8.982 8.982 7.793 1.189 RESID 125 (N): N 114.175 114.175 115.988 -1.813 RESID 125 (N): HA 4.355 4.355 4.635 -0.280 RESID 125 (N): C 178.251 178.251 174.790 3.461 RESID 125 (N): CA 54.217 54.217 53.054 1.163 RESID 125 (N): CB 39.514 39.514 39.021 0.493 RESID 125 (N): H 6.852 6.852 7.850 -0.998 RESID 126 (K): N 117.400 117.400 115.692 1.708 RESID 126 (K): HA 3.637 3.637 3.927 -0.290 RESID 126 (K): C 173.105 173.105 176.375 -3.270 RESID 126 (K): CA 58.019 58.019 56.839 1.180 RESID 126 (K): CB 29.937 29.937 29.105 0.832 RESID 126 (K): H 7.470 7.470 7.821 -0.351 RESID 127 (L): N 116.607 116.607 117.844 -1.237 RESID 127 (L): HA 3.888 3.888 3.976 -0.088 RESID 127 (L): C 177.241 177.241 176.179 1.062 RESID 127 (L): CA 57.037 57.037 57.356 -0.319 RESID 127 (L): CB 44.944 44.944 42.271 2.673 RESID 127 (L): H 8.129 8.129 7.712 0.417 RESID 128 (A): N 116.230 116.230 114.223 2.007 RESID 128 (A): HA 4.556 4.556 4.174 0.382 RESID 128 (A): C 177.739 177.739 175.012 2.727 RESID 128 (A): CA 51.924 51.924 50.950 0.974 RESID 128 (A): CB 23.349 23.349 20.945 2.404 RESID 128 (A): H 6.989 6.989 7.177 -0.188 RESID 129 (Q): N 122.261 122.261 118.818 3.443 RESID 129 (Q): HA 4.193 4.193 4.132 0.061 RESID 129 (Q): C 176.405 176.405 174.635 1.770 RESID 129 (Q): CA 56.131 56.131 54.378 1.753 RESID 129 (Q): CB 31.112 31.112 29.541 1.571 RESID 129 (Q): H 9.297 9.297 7.896 1.401 RESID 130 (I): N 124.990 124.990 125.576 -0.586 RESID 130 (I): HA 4.389 4.389 4.178 0.211 RESID 130 (I): C 175.622 175.622 174.829 0.793 RESID 130 (I): CA 61.128 61.128 60.141 0.987 RESID 130 (I): CB 40.502 40.502 37.791 2.711 RESID 130 (I): H 8.241 8.241 8.437 -0.196 RESID 131 (E): N 127.920 127.920 128.224 -0.304 RESID 131 (E): HA 4.459 4.459 4.558 -0.099 RESID 131 (E): C 176.434 176.434 175.967 0.467 RESID 131 (E): CA 55.043 55.043 55.656 -0.613 RESID 131 (E): H 8.550 8.550 8.117 0.433 RESID 132 (G): N 110.782 110.782 113.287 -2.505 RESID 132 (G): C 176.678 176.678 173.086 3.592 RESID 132 (G): CA 45.486 45.486 44.175 1.311 RESID 132 (G): H 8.803 8.803 8.287 0.516 RESID 133 (V): N 122.743 122.743 123.225 -0.482 RESID 133 (V): HA 4.458 4.458 4.635 -0.177 RESID 133 (V): C 171.962 171.962 174.963 -3.001 RESID 133 (V): CA 60.701 60.701 62.126 -1.425 RESID 133 (V): CB 37.576 37.576 36.266 1.310 RESID 133 (V): H 8.218 8.218 8.835 -0.617 RESID 134 (V): N 129.436 129.436 126.768 2.668 RESID 134 (V): HA 4.246 4.246 4.500 -0.254 RESID 134 (V): C 175.045 175.045 174.495 0.550 RESID 134 (V): CA 60.410 60.410 60.117 0.293 RESID 134 (V): H 7.724 7.724 8.799 -1.075 RESID 135 (P): HA 4.009 4.009 4.489 -0.480 RESID 135 (P): CA 64.896 64.896 64.104 0.792 RESID 135 (P): CB 32.700 32.700 31.924 0.776 RESID 136 (F): N 114.326 114.326 117.854 -3.528 RESID 136 (F): HA 4.151 4.151 4.447 -0.296 RESID 136 (F): C 176.141 176.141 176.314 -0.173 RESID 136 (F): CA 56.884 56.884 58.683 -1.799 RESID 136 (F): CB 39.774 39.774 39.037 0.737 RESID 136 (F): H 6.836 6.836 7.817 -0.981 RESID 137 (G): N 104.766 104.766 105.517 -0.751 RESID 137 (G): C 174.293 174.293 174.507 -0.214 RESID 137 (G): CA 46.785 46.785 45.254 1.531 RESID 137 (G): H 8.246 8.246 8.071 0.175 RESID 138 (A): N 121.881 121.881 119.300 2.581 RESID 138 (A): HA 3.781 3.781 3.969 -0.188 RESID 138 (A): C 176.160 176.160 177.534 -1.374 RESID 138 (A): CA 54.910 54.910 52.661 2.249 RESID 138 (A): CB 19.327 19.327 17.227 2.100 RESID 138 (A): H 8.006 8.006 8.385 -0.379 RESID 139 (N): N 113.333 113.333 118.010 -4.677 RESID 139 (N): HA 4.453 4.453 4.579 -0.126 RESID 139 (N): C 178.321 178.321 175.556 2.765 RESID 139 (N): CA 53.258 53.258 54.322 -1.065 RESID 139 (N): CB 39.189 39.189 38.715 0.474 RESID 139 (N): H 7.816 7.816 8.865 -1.049 RESID 140 (N): N 122.304 122.304 116.351 5.953 RESID 140 (N): HA 4.091 4.091 4.762 -0.671 RESID 140 (N): C 176.004 176.004 174.498 1.506 RESID 140 (N): CA 54.250 54.250 52.950 1.300 RESID 140 (N): CB 40.114 40.114 40.245 -0.131 RESID 140 (N): H 7.583 7.583 7.396 0.187 RESID 141 (A): N 121.529 121.529 126.073 -4.544 RESID 141 (A): HA 3.629 3.629 4.273 -0.644 RESID 141 (A): C 175.797 175.797 176.781 -0.984 RESID 141 (A): CA 54.391 54.391 53.043 1.348 RESID 141 (A): CB 20.390 20.390 19.330 1.060 RESID 141 (A): H 7.986 7.986 8.529 -0.543 RESID 142 (F): N 113.439 113.439 118.245 -4.806 RESID 142 (F): C 178.900 178.900 174.572 4.328 RESID 142 (F): CB 42.402 42.402 39.597 2.805 RESID 142 (F): H 8.092 8.092 7.739 0.353 RESID 143 (T): N 114.555 114.555 116.136 -1.581 RESID 143 (T): HA 5.039 5.039 4.392 0.647 RESID 143 (T): C 177.259 177.259 174.060 3.199 RESID 143 (T): CA 61.022 61.022 63.320 -2.298 RESID 143 (T): H 7.856 7.856 6.692 1.164 RESID 144 (M): N 123.225 123.225 126.920 -3.695 RESID 144 (M): HA 4.861 4.861 4.871 -0.010 RESID 144 (M): C 173.150 173.150 173.148 0.002 RESID 144 (M): CA 53.809 53.809 51.859 1.950 RESID 144 (M): CB 37.419 37.419 36.150 1.269 RESID 144 (M): H 8.720 8.720 8.275 0.445 RESID 145 (P): HA 4.257 4.257 4.199 0.058 RESID 145 (P): CA 63.520 63.520 62.662 0.858 RESID 145 (P): CB 33.585 33.585 31.472 2.113 RESID 146 (L): N 117.009 117.009 126.070 -9.061 RESID 146 (L): HA 4.333 4.333 4.732 -0.399 RESID 146 (L): C 174.470 174.470 174.994 -0.524 RESID 146 (L): CA 54.218 54.218 53.541 0.677 RESID 146 (L): CB 47.198 47.198 46.048 1.150 RESID 146 (L): H 7.300 7.300 8.797 -1.497 RESID 147 (H): N 128.727 128.727 125.107 3.620 RESID 147 (H): HA 4.703 4.703 5.094 -0.391 RESID 147 (H): C 175.525 175.525 174.769 0.756 RESID 147 (H): CA 56.550 56.550 54.398 2.152 RESID 147 (H): CB 33.193 33.193 30.465 2.728 RESID 147 (H): H 9.005 9.005 8.326 0.679 RESID 148 (M): N 127.504 127.504 123.983 3.521 RESID 148 (M): HA 5.093 5.093 5.382 -0.289 RESID 148 (M): C 176.063 176.063 176.764 -0.701 RESID 148 (M): CA 55.102 55.102 54.013 1.089 RESID 148 (M): CB 37.754 37.754 34.783 2.971 RESID 148 (M): H 8.577 8.577 8.545 0.032 RESID 149 (T): N 117.214 117.214 117.289 -0.075 RESID 149 (T): HA 4.442 4.442 4.925 -0.483 RESID 149 (T): C 175.611 175.611 173.083 2.528 RESID 149 (T): CA 62.210 62.210 62.639 -0.429 RESID 149 (T): CB 71.462 71.462 70.593 0.869 RESID 149 (T): H 8.562 8.562 8.895 -0.333 RESID 150 (F): N 123.446 123.446 129.016 -5.570 RESID 150 (F): HA 4.763 4.763 4.979 -0.216 RESID 150 (F): C 173.281 173.281 173.926 -0.645 RESID 150 (F): CA 57.166 57.166 56.936 0.230 RESID 150 (F): CB 43.215 43.215 41.976 1.239 RESID 150 (F): H 8.063 8.063 9.095 -1.032 RESID 151 (W): N 124.626 124.626 124.062 0.564 RESID 151 (W): HA 4.737 4.737 5.698 -0.961 RESID 151 (W): C 174.581 174.581 173.978 0.603 RESID 151 (W): CA 55.662 55.662 55.334 0.328 RESID 151 (W): CB 33.560 33.560 32.413 1.147 RESID 151 (W): H 8.705 8.705 7.883 0.822 RESID 152 (G): N 107.917 107.917 108.895 -0.978 RESID 152 (G): C 176.205 176.205 172.448 3.757 RESID 152 (G): CA 47.404 47.404 45.911 1.493 RESID 152 (G): H 8.056 8.056 8.652 -0.596 RESID 153 (K): N 121.060 121.060 122.681 -1.621 RESID 153 (K): HA 4.399 4.399 4.744 -0.345 RESID 153 (K): C 172.347 172.347 177.336 -4.989 RESID 153 (K): CA 55.953 55.953 55.025 0.928 RESID 153 (K): CB 34.447 34.447 33.939 0.508 RESID 153 (K): H 8.806 8.806 7.720 1.086 RESID 154 (E): N 126.172 126.172 125.622 0.550 RESID 154 (E): HA 3.722 3.722 3.993 -0.271 RESID 154 (E): C 179.543 179.543 178.148 1.395 RESID 154 (E): CA 61.053 61.053 59.687 1.366 RESID 154 (E): CB 30.568 30.568 28.930 1.638 RESID 154 (E): H 9.110 9.110 9.158 -0.048 RESID 155 (E): N 116.044 116.044 117.851 -1.807 RESID 155 (E): HA 3.939 3.939 4.097 -0.158 RESID 155 (E): C 179.288 179.288 178.640 0.648 RESID 155 (E): CA 59.609 59.609 58.815 0.794 RESID 155 (E): CB 29.862 29.862 28.951 0.911 RESID 155 (E): H 9.054 9.054 8.892 0.162 RESID 156 (N): N 117.975 117.975 118.399 -0.424 RESID 156 (N): HA 4.861 4.861 4.719 0.142 RESID 156 (N): C 177.764 177.764 177.209 0.555 RESID 156 (N): CA 53.787 53.787 55.013 -1.226 RESID 156 (N): CB 41.140 41.140 38.179 2.961 RESID 156 (N): H 8.049 8.049 7.450 0.599 RESID 157 (R): N 123.887 123.887 120.907 2.980 RESID 157 (R): HA 1.923 1.923 4.008 -2.085 RESID 157 (R): C 175.069 175.069 178.310 -3.241 RESID 157 (R): CA 61.298 61.298 59.105 2.193 RESID 157 (R): CB 32.175 32.175 29.567 2.608 RESID 157 (R): H 7.438 7.438 8.487 -1.049 RESID 158 (K): N 120.763 120.763 120.213 0.550 RESID 158 (K): HA 3.557 3.557 4.175 -0.618 RESID 158 (K): C 179.222 179.222 178.113 1.109 RESID 158 (K): CA 60.250 60.250 59.316 0.933 RESID 158 (K): CB 32.547 32.547 32.395 0.152 RESID 158 (K): H 8.281 8.281 7.575 0.706 RESID 159 (A): N 122.126 122.126 121.987 0.139 RESID 159 (A): HA 3.815 3.815 4.099 -0.284 RESID 159 (A): C 178.401 178.401 179.947 -1.546 RESID 159 (A): CA 55.847 55.847 54.918 0.929 RESID 159 (A): CB 19.474 19.474 18.115 1.359 RESID 159 (A): H 7.869 7.869 7.640 0.229 RESID 160 (V): N 118.843 118.843 118.492 0.351 RESID 160 (V): HA 3.027 3.027 3.800 -0.773 RESID 160 (V): C 182.541 182.541 177.774 4.767 RESID 160 (V): CA 68.174 68.174 65.957 2.217 RESID 160 (V): CB 32.228 32.228 31.276 0.952 RESID 160 (V): H 7.400 7.400 8.102 -0.702 RESID 161 (S): N 115.825 115.825 115.201 0.624 RESID 161 (S): HA 3.494 3.494 3.992 -0.498 RESID 161 (S): C 177.700 177.700 176.366 1.334 RESID 161 (S): CA 63.517 63.517 62.282 1.235 RESID 161 (S): CB 63.530 63.530 63.045 0.485 RESID 161 (S): H 7.781 7.781 7.691 0.090 RESID 162 (D): N 122.654 122.654 120.439 2.215 RESID 162 (D): HA 4.024 4.024 4.273 -0.249 RESID 162 (D): C 181.188 181.188 178.294 2.894 RESID 162 (D): CA 58.147 58.147 57.470 0.677 RESID 162 (D): CB 40.761 40.761 40.967 -0.206 RESID 162 (D): H 9.024 9.024 7.798 1.226 RESID 163 (Q): N 121.737 121.737 118.318 3.419 RESID 163 (Q): HA 3.917 3.917 4.117 -0.200 RESID 163 (Q): C 179.677 179.677 178.776 0.901 RESID 163 (Q): CA 58.897 58.897 58.331 0.566 RESID 163 (Q): CB 27.137 27.137 28.511 -1.374 RESID 163 (Q): H 7.306 7.306 7.690 -0.384 RESID 164 (L): N 118.164 118.164 121.939 -3.775 RESID 164 (L): HA 3.745 3.745 4.127 -0.382 RESID 164 (L): C 178.357 178.357 179.416 -1.059 RESID 164 (L): CA 59.308 59.308 57.560 1.748 RESID 164 (L): CB 41.517 41.517 41.967 -0.450 RESID 164 (L): H 7.537 7.537 8.312 -0.775 RESID 165 (K): N 122.529 122.529 117.637 4.892 RESID 165 (K): HA 3.908 3.908 4.097 -0.189 RESID 165 (K): C 180.698 180.698 177.973 2.725 RESID 165 (K): CA 60.571 60.571 58.579 1.992 RESID 165 (K): CB 33.353 33.353 32.109 1.244 RESID 165 (K): H 8.155 8.155 7.689 0.466 RESID 166 (K): N 121.075 121.075 117.907 3.168 RESID 166 (K): HA 3.667 3.667 4.120 -0.453 RESID 166 (K): C 181.334 181.334 178.894 2.440 RESID 166 (K): CA 59.706 59.706 58.472 1.234 RESID 166 (K): H 7.549 7.549 7.999 -0.450 RESID 167 (H): N 116.575 116.575 116.804 -0.229 RESID 167 (H): HA 4.151 4.151 4.490 -0.339 RESID 167 (H): C 177.661 177.661 176.173 1.488 RESID 167 (H): CA 56.833 56.833 57.606 -0.773 RESID 167 (H): CB 33.847 33.847 30.913 2.933 RESID 167 (H): H 7.033 7.033 7.796 -0.763 RESID 168 (G): N 107.239 107.239 107.060 0.179 RESID 168 (G): C 174.754 174.754 173.848 0.906 RESID 168 (G): CA 46.379 46.379 45.483 0.896 RESID 168 (G): H 7.472 7.472 7.874 -0.402 RESID 169 (F): N 120.389 120.389 120.630 -0.241 RESID 169 (F): C 174.695 174.695 173.444 1.251 RESID 169 (F): CB 42.999 42.999 42.566 0.432 RESID 169 (F): H 7.674 7.674 7.549 0.125 RESID 170 (K): N 121.445 121.445 121.472 -0.027 RESID 170 (K): HA 4.070 4.070 4.724 -0.654 RESID 170 (K): C 174.927 174.927 173.844 1.083 RESID 170 (K): CA 56.553 56.553 55.407 1.146 RESID 170 (K): CB 35.661 35.661 35.507 0.154 RESID 170 (K): H 8.062 8.062 8.238 -0.176 N HA C CA CB H RESID 52 (D): 3.919 -0.401 -0.900 -0.271 0.865 -0.378 RESID 53 (E): 0.684 -0.300 -0.222 -0.736 0.653 0.275 RESID 54 (E): 4.723 -0.323 0.004 1.130 2.154 -0.092 RESID 55 (V): 7.254 -0.147 0.602 -0.005 1.873 0.246 RESID 56 (D): 1.325 -0.330 1.146 0.230 0.737 0.300 RESID 57 (S): -2.049 -0.522 0.036 0.676 0.931 -0.909 RESID 58 (V): 0.221 -0.078 0.027 -0.471 2.599 0.378 RESID 59 (L): -3.771 -1.383 1.965 0.273 1.822 -0.834 RESID 60 (F): -1.246 0.085 2.161 -3.742 -2.377 0.122 RESID 61 (G): 0.517 ----- -0.937 0.511 ----- -0.915 RESID 62 (S): 0.447 0.363 -0.574 0.903 1.704 0.229 RESID 63 (L): 1.172 -0.573 -1.095 0.893 3.876 0.362 RESID 64 (R): 7.240 -0.412 0.789 0.807 1.471 -0.453 RESID 65 (G): 3.797 ----- -0.255 1.147 ----- 0.849 RESID 66 (H): -1.667 -0.079 -0.435 2.663 5.867 -1.895 RESID 67 (V): -1.222 0.164 0.765 -0.857 0.599 1.085 RESID 68 (V): -8.535 0.880 0.115 -2.875 3.417 0.323 RESID 69 (G): 0.386 ----- -0.010 0.622 ----- 1.548 RESID 70 (L): -7.047 0.028 2.586 0.430 0.369 -1.170 RESID 71 (R): -0.280 -0.459 0.466 1.104 0.713 0.288 RESID 72 (Y): -2.155 -0.386 -1.183 -2.647 -0.950 -0.791 RESID 73 (Y): 0.729 -0.867 -0.007 -1.782 ----- -1.247 RESID 74 (T): -2.034 -0.119 1.164 -0.330 -0.236 -0.033 RESID 75 (G): -0.877 ----- 0.251 1.682 ----- -1.101 RESID 76 (V): 7.662 -0.456 2.718 1.492 1.617 0.357 RESID 77 (V): 5.733 -0.362 -0.028 1.996 2.207 0.620 RESID 78 (N): 1.955 -0.217 -1.635 -1.108 1.518 -1.112 RESID 79 (N): -1.298 -0.582 2.728 0.025 0.390 -0.773 RESID 80 (N): 5.345 -1.004 0.295 3.762 0.265 0.863 RESID 81 (E): -1.611 -0.216 0.625 0.129 2.382 -0.369 RESID 82 (M): -1.386 -0.100 0.381 1.650 1.087 -0.660 RESID 83 (V): -3.294 -0.815 0.716 0.975 -1.163 -0.956 RESID 84 (A): 3.625 -0.381 1.366 0.643 0.246 0.182 RESID 85 (L): -1.122 0.237 1.312 -0.404 1.627 -0.307 RESID 86 (Q): -1.055 -0.312 1.264 1.252 1.059 -0.087 RESID 87 (R): 5.898 ----- 0.994 ----- -0.964 0.751 RESID 88 (D): -1.979 0.147 ----- -0.739 0.631 -0.270 RESID 89 (P): ----- 0.131 0.703 0.152 1.088 ----- RESID 90 (N): -1.946 -0.173 -0.281 -0.853 0.062 -0.498 RESID 91 (N): 5.718 -0.674 ----- 2.499 1.938 -1.203 RESID 92 (P): ----- -0.497 -0.691 -0.384 0.166 ----- RESID 93 (Y): -1.716 -0.686 0.777 0.444 1.041 -0.366 RESID 94 (D): -3.418 -0.797 -0.567 0.660 4.227 -1.863 RESID 95 (K): 7.709 -0.129 1.475 0.897 0.107 0.778 RESID 96 (N): 3.227 -0.401 -1.119 0.080 0.887 -0.276 RESID 97 (A): -5.041 -1.050 ----- 3.060 1.619 -0.396 RESID 98 (I): -0.266 -0.402 1.332 2.346 3.163 0.748 RESID 99 (K): -2.245 -0.262 1.304 1.372 1.911 0.321 RESID 100 (V): -7.634 -0.503 0.713 1.820 ----- -0.408 RESID 101 (N): 0.562 0.080 1.509 -0.183 1.523 0.416 RESID 102 (N): -0.327 -0.388 1.335 -0.971 0.194 -0.520 RESID 103 (V): 0.897 -0.335 0.717 0.674 1.245 0.810 RESID 104 (N): -1.117 -0.100 -0.196 0.166 1.353 -1.006 RESID 105 (G): 0.760 ----- 0.650 0.991 ----- 0.029 RESID 106 (N): 0.823 -0.432 1.623 1.148 0.926 -0.258 RESID 107 (Q): 7.638 -0.020 1.435 3.142 ----- 0.060 RESID 108 (V): 2.776 -0.571 0.589 0.088 2.056 1.420 RESID 109 (G): -1.672 ----- 2.540 1.531 ----- -0.672 RESID 110 (H): 8.019 -0.142 2.050 2.607 0.436 0.747 RESID 111 (L): -1.216 -0.566 2.336 3.147 0.506 -0.281 RESID 112 (K): 0.702 -0.410 0.263 2.034 2.274 -0.643 RESID 113 (K): 2.571 -0.438 1.320 2.985 0.837 0.808 RESID 114 (E): 4.215 -0.099 1.173 3.089 0.676 1.132 RESID 115 (L): 1.109 -0.535 0.654 1.097 2.036 -0.665 RESID 116 (A): 3.289 -0.528 0.168 2.175 0.132 -0.114 RESID 117 (G): -3.694 ----- 4.496 1.150 ----- -0.002 RESID 118 (A): -1.123 -0.740 -3.712 -0.065 2.147 -0.593 RESID 119 (L): -3.615 -0.444 0.500 1.737 3.178 0.157 RESID 120 (A): 3.642 -0.565 0.388 3.762 -0.672 0.577 RESID 121 (Y): 0.522 -0.468 1.293 1.168 3.032 0.346 RESID 122 (I): -2.104 -0.546 1.727 1.321 1.573 -0.841 RESID 123 (M): -0.990 -0.113 ----- 2.818 ----- -0.526 RESID 124 (D): 2.992 -0.315 0.331 1.011 -0.660 1.189 RESID 125 (N): -1.813 -0.280 3.461 1.163 0.493 -0.998 RESID 126 (K): 1.708 -0.290 -3.270 1.180 0.832 -0.351 RESID 127 (L): -1.237 -0.088 1.062 -0.319 2.673 0.417 RESID 128 (A): 2.007 0.382 2.727 0.974 2.404 -0.188 RESID 129 (Q): 3.443 0.061 1.770 1.753 1.571 1.401 RESID 130 (I): -0.586 0.211 0.793 0.987 2.711 -0.196 RESID 131 (E): -0.304 -0.099 0.467 -0.613 ----- 0.433 RESID 132 (G): -2.505 ----- 3.592 1.311 ----- 0.516 RESID 133 (V): -0.482 -0.177 -3.001 -1.425 1.310 -0.617 RESID 134 (V): 2.668 -0.254 0.550 0.293 ----- -1.075 RESID 135 (P): ----- -0.480 ----- 0.792 0.776 ----- RESID 136 (F): -3.528 -0.296 -0.173 -1.799 0.737 -0.981 RESID 137 (G): -0.751 ----- -0.214 1.531 ----- 0.175 RESID 138 (A): 2.581 -0.188 -1.374 2.249 2.100 -0.379 RESID 139 (N): -4.677 -0.126 2.765 -1.065 0.474 -1.049 RESID 140 (N): 5.953 -0.671 1.506 1.300 -0.131 0.187 RESID 141 (A): -4.544 -0.644 -0.984 1.348 1.060 -0.543 RESID 142 (F): -4.806 ----- 4.328 ----- 2.805 0.353 RESID 143 (T): -1.581 0.647 3.199 -2.298 ----- 1.164 RESID 144 (M): -3.695 -0.010 0.002 1.950 1.269 0.445 RESID 145 (P): ----- 0.058 ----- 0.858 2.113 ----- RESID 146 (L): -9.061 -0.399 -0.524 0.677 1.150 -1.497 RESID 147 (H): 3.620 -0.391 0.756 2.152 2.728 0.679 RESID 148 (M): 3.521 -0.289 -0.701 1.089 2.971 0.032 RESID 149 (T): -0.075 -0.483 2.528 -0.429 0.869 -0.333 RESID 150 (F): -5.570 -0.216 -0.645 0.230 1.239 -1.032 RESID 151 (W): 0.564 -0.961 0.603 0.328 1.147 0.822 RESID 152 (G): -0.978 ----- 3.757 1.493 ----- -0.596 RESID 153 (K): -1.621 -0.345 -4.989 0.928 0.508 1.086 RESID 154 (E): 0.550 -0.271 1.395 1.366 1.638 -0.048 RESID 155 (E): -1.807 -0.158 0.648 0.794 0.911 0.162 RESID 156 (N): -0.424 0.142 0.555 -1.226 2.961 0.599 RESID 157 (R): 2.980 -2.085 -3.241 2.193 2.608 -1.049 RESID 158 (K): 0.550 -0.618 1.109 0.933 0.152 0.706 RESID 159 (A): 0.139 -0.284 -1.546 0.929 1.359 0.229 RESID 160 (V): 0.351 -0.773 4.767 2.217 0.952 -0.702 RESID 161 (S): 0.624 -0.498 1.334 1.235 0.485 0.090 RESID 162 (D): 2.215 -0.249 2.894 0.677 -0.206 1.226 RESID 163 (Q): 3.419 -0.200 0.901 0.566 -1.374 -0.384 RESID 164 (L): -3.775 -0.382 -1.059 1.748 -0.450 -0.775 RESID 165 (K): 4.892 -0.189 2.725 1.992 1.244 0.466 RESID 166 (K): 3.168 -0.453 2.440 1.234 ----- -0.450 RESID 167 (H): -0.229 -0.339 1.488 -0.773 2.933 -0.763 RESID 168 (G): 0.179 ----- 0.906 0.896 ----- -0.402 RESID 169 (F): -0.241 ----- 1.251 ----- 0.432 0.125 RESID 170 (K): -0.027 -0.654 1.083 1.146 0.154 -0.176 DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 115 Average Difference: -0.260 +/- 3.431 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 128 Average Difference: 0.321 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.741 ppm Count: 114 Average Difference: -0.702 +/- 1.600 ppm DATA CS_STAT_INFO CA RMS: 1.540 ppm Count: 117 Average Difference: -0.763 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.756 ppm Count: 101 Average Difference: -1.235 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 115 Average Difference: 0.091 +/- 0.728 ppm