For BMRB entry 19735: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 120.569 0.918 RESID 90 (K): HA 4.287 4.287 4.612 -0.325 RESID 90 (K): C 176.659 176.659 177.940 -1.281 RESID 90 (K): CA 56.379 56.379 56.140 0.239 RESID 90 (K): CB 33.029 33.029 33.031 -0.002 RESID 90 (K): H 8.419 8.419 8.262 0.157 RESID 91 (S): N 116.987 116.987 119.620 -2.633 RESID 91 (S): HA 4.499 4.499 4.141 0.358 RESID 91 (S): CA 58.118 58.118 60.936 -2.818 RESID 91 (S): CB 63.917 63.917 62.659 1.258 RESID 91 (S): H 8.377 8.377 9.079 -0.703 RESID 92 (T): N 115.637 115.637 110.725 4.912 RESID 92 (T): HA 4.301 4.301 4.135 0.166 RESID 92 (T): C 174.252 174.252 176.783 -2.531 RESID 92 (T): CA 62.008 62.008 64.886 -2.878 RESID 92 (T): CB 69.664 69.664 68.276 1.388 RESID 92 (T): H 8.157 8.157 8.257 -0.100 RESID 93 (Y): N 121.749 121.749 115.879 5.870 RESID 93 (Y): HA 4.565 4.565 4.632 -0.067 RESID 93 (Y): C 175.709 175.709 174.409 1.300 RESID 93 (Y): CA 57.989 57.989 57.126 0.863 RESID 93 (Y): CB 38.725 38.725 39.168 -0.443 RESID 93 (Y): H 8.135 8.135 7.894 0.241 RESID 94 (E): N 122.518 122.518 120.366 2.152 RESID 94 (E): HA 4.274 4.274 4.805 -0.531 RESID 94 (E): C 176.145 176.145 175.090 1.055 RESID 94 (E): CA 56.408 56.408 57.140 -0.732 RESID 94 (E): CB 30.467 30.467 30.506 -0.039 RESID 94 (E): H 8.227 8.227 7.426 0.801 RESID 95 (S): N 116.709 116.709 120.166 -3.457 RESID 95 (S): HA 4.415 4.415 5.025 -0.610 RESID 95 (S): C 174.420 174.420 172.547 1.873 RESID 95 (S): CA 58.355 58.355 56.706 1.649 RESID 95 (S): CB 63.834 63.834 67.560 -3.726 RESID 95 (S): H 8.284 8.284 8.436 -0.152 RESID 96 (N): N 120.886 120.886 125.716 -4.830 RESID 96 (N): HA 4.800 4.800 6.204 -1.404 RESID 96 (N): C 175.387 175.387 175.599 -0.212 RESID 96 (N): CA 53.381 53.381 51.785 1.596 RESID 96 (N): CB 38.754 38.754 41.014 -2.260 RESID 96 (N): H 8.502 8.502 9.406 -0.904 RESID 97 (T): N 114.308 114.308 118.419 -4.111 RESID 97 (T): HA 4.325 4.325 4.830 -0.505 RESID 97 (T): C 174.335 174.335 172.990 1.345 RESID 97 (T): CA 62.018 62.018 61.594 0.424 RESID 97 (T): CB 69.721 69.721 71.599 -1.878 RESID 97 (T): H 8.113 8.113 9.285 -1.172 RESID 98 (K): N 123.883 123.883 129.503 -5.620 RESID 98 (K): HA 4.323 4.323 4.669 -0.346 RESID 98 (K): C 176.184 176.184 174.397 1.787 RESID 98 (K): CA 56.296 56.296 54.016 2.280 RESID 98 (K): CB 32.962 32.962 34.445 -1.483 RESID 98 (K): H 8.251 8.251 9.387 -1.136 RESID 99 (Q): N 122.619 122.619 126.917 -4.298 RESID 99 (Q): HA 4.360 4.360 4.841 -0.481 RESID 99 (Q): C 175.905 175.905 174.317 1.588 RESID 99 (Q): CA 55.630 55.630 53.727 1.903 RESID 99 (Q): CB 29.624 29.624 30.676 -1.052 RESID 99 (Q): H 8.386 8.386 8.421 -0.035 RESID 100 (L): N 124.410 124.410 122.134 2.276 RESID 100 (L): HA 4.468 4.468 4.893 -0.425 RESID 100 (L): C 176.570 176.570 175.090 1.480 RESID 100 (L): CA 54.811 54.811 53.810 1.001 RESID 100 (L): H 8.459 8.459 8.603 -0.144 RESID 101 (S): N 116.072 116.072 112.841 3.231 RESID 101 (S): HA 4.737 4.737 3.984 0.753 RESID 101 (S): C 175.146 175.146 174.347 0.799 RESID 101 (S): CA 56.621 56.621 59.914 -3.293 RESID 101 (S): CB 65.176 65.176 62.444 2.732 RESID 101 (S): H 8.642 8.642 8.122 0.520 RESID 102 (Y): N 126.261 126.261 119.259 7.002 RESID 102 (Y): HA 3.782 3.782 4.330 -0.548 RESID 102 (Y): C 175.344 175.344 176.311 -0.967 RESID 102 (Y): CA 62.804 62.804 58.889 3.915 RESID 102 (Y): CB 38.239 38.239 38.398 -0.159 RESID 102 (Y): H 9.316 9.316 7.290 2.026 RESID 103 (D): N 116.143 116.143 126.515 -10.372 RESID 103 (D): HA 4.118 4.118 4.734 -0.616 RESID 103 (D): C 177.732 177.732 175.815 1.917 RESID 103 (D): CA 57.134 57.134 53.563 3.571 RESID 103 (D): CB 40.534 40.534 40.439 0.095 RESID 103 (D): H 8.406 8.406 8.789 -0.383 RESID 104 (E): HA 4.184 4.184 4.342 -0.158 RESID 104 (E): C 178.809 178.809 177.410 1.399 RESID 104 (E): CA 58.529 58.529 58.609 -0.080 RESID 104 (E): CB 30.218 30.218 29.788 0.430 RESID 105 (V): N 120.479 120.479 116.088 4.391 RESID 105 (V): HA 3.847 3.847 3.932 -0.085 RESID 105 (V): C 180.157 180.157 176.878 3.279 RESID 105 (V): CA 66.246 66.246 64.078 2.168 RESID 105 (V): CB 32.381 32.381 31.370 1.011 RESID 105 (V): H 8.226 8.226 8.518 -0.292 RESID 106 (V): N 119.497 119.497 119.653 -0.156 RESID 106 (V): HA 3.763 3.763 4.065 -0.302 RESID 106 (V): C 176.053 176.053 175.692 0.361 RESID 106 (V): CA 65.425 65.425 62.102 3.323 RESID 106 (V): CB 31.277 31.277 31.148 0.129 RESID 106 (V): H 8.895 8.895 7.727 1.168 RESID 107 (N): N 116.913 116.913 119.898 -2.985 RESID 107 (N): HA 5.089 5.089 5.050 0.039 RESID 107 (N): C 175.311 175.311 176.377 -1.066 RESID 107 (N): CA 53.506 53.506 50.715 2.791 RESID 107 (N): CB 39.807 39.807 41.094 -1.287 RESID 107 (N): H 7.095 7.095 8.129 -1.034 RESID 108 (Q): N 118.556 118.556 123.639 -5.083 RESID 108 (Q): HA 4.280 4.280 3.928 0.352 RESID 108 (Q): C 174.809 174.809 177.389 -2.580 RESID 108 (Q): CA 56.581 56.581 61.077 -4.496 RESID 108 (Q): CB 29.734 29.734 28.793 0.941 RESID 108 (Q): H 7.659 7.659 8.720 -1.061 RESID 109 (S): N 109.897 109.897 114.873 -4.976 RESID 109 (S): HA 4.193 4.193 4.142 0.051 RESID 109 (S): C 172.760 172.760 176.355 -3.595 RESID 109 (S): CA 55.580 55.580 61.390 -5.810 RESID 109 (S): CB 64.828 64.828 62.428 2.400 RESID 109 (S): H 7.150 7.150 8.370 -1.220 RESID 110 (S): N 115.895 115.895 115.638 0.257 RESID 110 (S): HA 4.505 4.505 4.326 0.179 RESID 110 (S): CA 56.188 56.188 61.344 -5.156 RESID 110 (S): CB 63.205 63.205 63.254 -0.049 RESID 110 (S): H 8.067 8.067 7.447 0.620 RESID 111 (P): HA 2.847 2.847 4.029 -1.182 RESID 111 (P): C 176.144 176.144 179.258 -3.114 RESID 111 (P): CA 64.145 64.145 67.064 -2.919 RESID 111 (P): CB 31.318 31.318 31.421 -0.103 RESID 112 (S): N 108.152 108.152 115.012 -6.860 RESID 112 (S): HA 4.290 4.290 4.057 0.233 RESID 112 (S): C 174.889 174.889 177.126 -2.237 RESID 112 (S): CA 58.426 58.426 61.820 -3.394 RESID 112 (S): CB 63.343 63.343 62.852 0.491 RESID 112 (S): H 7.385 7.385 7.823 -0.438 RESID 113 (N): N 122.412 122.412 116.763 5.649 RESID 113 (N): HA 4.691 4.691 4.670 0.021 RESID 113 (N): C 176.514 176.514 176.869 -0.355 RESID 113 (N): CA 53.757 53.757 55.417 -1.660 RESID 113 (N): CB 37.703 37.703 37.883 -0.180 RESID 113 (N): H 8.050 8.050 7.805 0.245 RESID 114 (C): N 125.846 125.846 118.043 7.803 RESID 114 (C): HA 4.924 4.924 4.307 0.617 RESID 114 (C): C 174.176 174.176 176.803 -2.627 RESID 114 (C): CA 58.017 58.017 61.717 -3.700 RESID 114 (C): CB 31.107 31.107 28.166 2.941 RESID 114 (C): H 9.583 9.583 8.249 1.334 RESID 115 (T): N 120.417 120.417 110.591 9.826 RESID 115 (T): HA 5.135 5.135 4.694 0.441 RESID 115 (T): C 172.689 172.689 175.892 -3.203 RESID 115 (T): CA 63.582 63.582 63.684 -0.102 RESID 115 (T): CB 69.700 69.700 69.112 0.588 RESID 115 (T): H 8.876 8.876 8.571 0.305 RESID 116 (V): N 126.183 126.183 120.850 5.333 RESID 116 (V): HA 4.267 4.267 4.322 -0.055 RESID 116 (V): C 174.423 174.423 175.431 -1.008 RESID 116 (V): CA 60.660 60.660 66.278 -5.619 RESID 116 (V): CB 34.283 34.283 29.296 4.987 RESID 116 (V): H 9.360 9.360 7.770 1.590 RESID 117 (Y): HA 4.942 4.942 4.344 0.598 RESID 117 (Y): C 173.666 173.666 176.113 -2.447 RESID 117 (Y): CA 56.629 56.629 59.912 -3.283 RESID 117 (Y): CB 39.879 39.879 37.956 1.923 RESID 118 (C): N 127.771 127.771 117.049 10.722 RESID 118 (C): HA 5.217 5.217 4.547 0.670 RESID 118 (C): C 173.164 173.164 175.852 -2.688 RESID 118 (C): CA 56.883 56.883 60.237 -3.354 RESID 118 (C): CB 28.497 28.497 28.587 -0.090 RESID 118 (C): H 8.399 8.399 7.474 0.924 RESID 119 (G): N 116.310 116.310 105.791 10.519 RESID 119 (G): C 172.772 172.772 172.816 -0.044 RESID 119 (G): CA 43.474 43.474 45.240 -1.766 RESID 119 (G): H 9.383 9.383 8.746 0.637 RESID 120 (G): N 105.295 105.295 111.807 -6.512 RESID 120 (G): C 175.178 175.178 174.189 0.989 RESID 120 (G): CA 44.575 44.575 42.950 1.625 RESID 120 (G): H 8.098 8.098 9.631 -1.533 RESID 121 (V): N 122.520 122.520 124.047 -1.527 RESID 121 (V): HA 3.716 3.716 4.251 -0.535 RESID 121 (V): C 175.090 175.090 176.145 -1.055 RESID 121 (V): CA 60.729 60.729 61.788 -1.059 RESID 121 (V): CB 28.700 28.700 32.839 -4.139 RESID 121 (V): H 8.235 8.235 8.512 -0.277 RESID 122 (T): N 113.335 113.335 119.847 -6.512 RESID 122 (T): HA 3.784 3.784 4.483 -0.699 RESID 122 (T): C 173.764 173.764 174.084 -0.320 RESID 122 (T): CA 63.643 63.643 63.598 0.045 RESID 122 (T): CB 68.030 68.030 70.550 -2.520 RESID 122 (T): H 6.669 6.669 9.129 -2.460 RESID 123 (S): N 114.241 114.241 113.192 1.049 RESID 123 (S): HA 4.616 4.616 4.527 0.089 RESID 123 (S): C 173.441 173.441 171.797 1.644 RESID 123 (S): CA 57.942 57.942 58.422 -0.480 RESID 123 (S): CB 65.215 65.215 66.330 -1.115 RESID 123 (S): H 7.098 7.098 7.532 -0.434 RESID 124 (G): N 106.902 106.902 109.755 -2.853 RESID 124 (G): C 174.210 174.210 172.376 1.834 RESID 124 (G): CA 45.578 45.578 44.414 1.163 RESID 124 (G): H 8.590 8.590 8.462 0.128 RESID 125 (L): N 119.146 119.146 120.671 -1.525 RESID 125 (L): HA 3.969 3.969 4.709 -0.740 RESID 125 (L): C 175.331 175.331 174.145 1.186 RESID 125 (L): CA 56.925 56.925 53.675 3.250 RESID 125 (L): CB 40.935 40.935 45.003 -4.068 RESID 125 (L): H 8.039 8.039 9.210 -1.171 RESID 126 (T): N 114.805 114.805 118.774 -3.969 RESID 126 (T): HA 4.634 4.634 4.491 0.143 RESID 126 (T): C 174.370 174.370 174.028 0.342 RESID 126 (T): CA 58.680 58.680 60.182 -1.502 RESID 126 (T): CB 73.251 73.251 70.876 2.376 RESID 126 (T): H 6.730 6.730 8.233 -1.503 RESID 127 (E): N 122.658 122.658 128.927 -6.269 RESID 127 (E): HA 3.642 3.642 4.294 -0.652 RESID 127 (E): C 178.016 178.016 175.022 2.994 RESID 127 (E): CA 60.383 60.383 56.472 3.911 RESID 127 (E): CB 28.979 28.979 28.558 0.421 RESID 127 (E): H 9.373 9.373 8.615 0.758 RESID 128 (Q): N 119.097 119.097 125.578 -6.481 RESID 128 (Q): HA 3.998 3.998 4.753 -0.755 RESID 128 (Q): C 177.841 177.841 174.366 3.475 RESID 128 (Q): CA 59.199 59.199 52.840 6.359 RESID 128 (Q): CB 27.581 27.581 31.635 -4.054 RESID 128 (Q): H 8.631 8.631 7.737 0.894 RESID 129 (L): N 121.528 121.528 121.630 -0.102 RESID 129 (L): HA 4.229 4.229 4.302 -0.073 RESID 129 (L): C 181.196 181.196 177.729 3.467 RESID 129 (L): CA 57.562 57.562 55.315 2.247 RESID 129 (L): CB 42.574 42.574 43.846 -1.272 RESID 129 (L): H 8.201 8.201 8.492 -0.291 RESID 130 (M): N 118.544 118.544 124.925 -6.381 RESID 130 (M): HA 4.594 4.594 4.183 0.411 RESID 130 (M): C 177.882 177.882 176.643 1.239 RESID 130 (M): CA 57.276 57.276 58.270 -0.994 RESID 130 (M): CB 36.491 36.491 32.633 3.858 RESID 130 (M): H 7.666 7.666 8.642 -0.976 RESID 131 (R): N 123.117 123.117 118.482 4.635 RESID 131 (R): HA 3.795 3.795 4.270 -0.475 RESID 131 (R): C 179.170 179.170 177.511 1.659 RESID 131 (R): CA 60.727 60.727 58.048 2.679 RESID 131 (R): CB 29.440 29.440 30.795 -1.355 RESID 131 (R): H 8.995 8.995 8.181 0.814 RESID 132 (Q): N 119.482 119.482 114.013 5.469 RESID 132 (Q): HA 4.084 4.084 4.382 -0.298 RESID 132 (Q): C 177.996 177.996 177.154 0.842 RESID 132 (Q): CA 58.744 58.744 55.246 3.498 RESID 132 (Q): CB 28.682 28.682 29.693 -1.011 RESID 132 (Q): H 8.700 8.700 8.672 0.028 RESID 133 (T): N 113.839 113.839 116.601 -2.762 RESID 133 (T): HA 3.760 3.760 4.109 -0.349 RESID 133 (T): C 174.783 174.783 174.226 0.557 RESID 133 (T): CA 66.475 66.475 62.732 3.743 RESID 133 (T): H 7.747 7.747 7.834 -0.087 RESID 134 (F): N 113.872 113.872 119.533 -5.661 RESID 134 (F): HA 5.145 5.145 4.865 0.280 RESID 134 (F): C 176.018 176.018 175.527 0.491 RESID 134 (F): CA 61.427 61.427 55.893 5.534 RESID 134 (F): CB 40.207 40.207 40.209 -0.002 RESID 134 (F): H 8.290 8.290 7.355 0.935 RESID 135 (S): N 118.855 118.855 118.244 0.611 RESID 135 (S): HA 4.617 4.617 4.166 0.451 RESID 135 (S): CA 62.910 62.910 59.304 3.606 RESID 135 (S): CB 62.881 62.881 63.532 -0.651 RESID 135 (S): H 8.443 8.443 8.454 -0.011 RESID 136 (P): HA 4.167 4.167 4.366 -0.199 RESID 136 (P): C 177.396 177.396 177.545 -0.149 RESID 136 (P): CA 65.260 65.260 62.468 2.792 RESID 136 (P): CB 31.453 31.453 31.639 -0.186 RESID 137 (F): N 111.037 111.037 117.718 -6.681 RESID 137 (F): HA 4.294 4.294 4.443 -0.149 RESID 137 (F): C 175.425 175.425 173.760 1.665 RESID 137 (F): CA 59.062 59.062 58.212 0.850 RESID 137 (F): H 7.457 7.457 8.241 -0.784 RESID 138 (G): N 106.014 106.014 103.130 2.884 RESID 138 (G): C 170.556 170.556 172.319 -1.763 RESID 138 (G): CA 45.007 45.007 42.063 2.944 RESID 138 (G): H 7.704 7.704 7.012 0.692 RESID 139 (Q): N 119.012 119.012 116.755 2.257 RESID 139 (Q): HA 4.332 4.332 4.860 -0.528 RESID 139 (Q): C 175.168 175.168 172.458 2.710 RESID 139 (Q): CA 55.901 55.901 56.417 -0.516 RESID 139 (Q): H 8.458 8.458 8.117 0.341 RESID 140 (I): N 127.533 127.533 116.816 10.717 RESID 140 (I): HA 3.659 3.659 5.432 -1.773 RESID 140 (I): C 176.469 176.469 174.349 2.120 RESID 140 (I): CA 61.785 61.785 60.412 1.373 RESID 140 (I): CB 38.591 38.591 43.497 -4.906 RESID 140 (I): H 8.684 8.684 9.065 -0.381 RESID 141 (M): N 125.804 125.804 120.335 5.469 RESID 141 (M): HA 4.707 4.707 4.797 -0.090 RESID 141 (M): C 176.718 176.718 175.126 1.592 RESID 141 (M): CA 54.065 54.065 54.314 -0.249 RESID 141 (M): CB 31.967 31.967 35.764 -3.797 RESID 141 (M): H 9.451 9.451 9.265 0.186 RESID 142 (E): N 118.735 118.735 126.096 -7.361 RESID 142 (E): HA 4.390 4.390 4.848 -0.458 RESID 142 (E): C 173.084 173.084 175.735 -2.651 RESID 142 (E): CA 56.207 56.207 55.910 0.297 RESID 142 (E): CB 33.127 33.127 30.066 3.061 RESID 142 (E): H 7.431 7.431 9.040 -1.609 RESID 143 (I): N 125.550 125.550 125.082 0.468 RESID 143 (I): HA 4.685 4.685 4.675 0.010 RESID 143 (I): C 174.534 174.534 177.305 -2.771 RESID 143 (I): CA 60.617 60.617 61.134 -0.517 RESID 143 (I): CB 41.337 41.337 40.304 1.033 RESID 143 (I): H 8.688 8.688 9.363 -0.675 RESID 144 (R): N 126.173 126.173 123.103 3.070 RESID 144 (R): HA 4.700 4.700 4.397 0.303 RESID 144 (R): C 175.488 175.488 174.831 0.657 RESID 144 (R): CA 54.184 54.184 57.841 -3.657 RESID 144 (R): CB 33.211 33.211 32.278 0.933 RESID 144 (R): H 8.804 8.804 9.060 -0.256 RESID 145 (V): N 118.486 118.486 115.601 2.885 RESID 145 (V): HA 4.412 4.412 4.368 0.044 RESID 145 (V): C 173.632 173.632 175.863 -2.231 RESID 145 (V): CA 60.061 60.061 61.521 -1.460 RESID 145 (V): CB 34.491 34.491 34.440 0.051 RESID 145 (V): H 8.681 8.681 7.458 1.223 RESID 146 (F): N 120.302 120.302 124.149 -3.847 RESID 146 (F): HA 4.851 4.851 4.209 0.642 RESID 146 (F): CA 54.599 54.599 61.538 -6.939 RESID 146 (F): CB 37.341 37.341 39.237 -1.896 RESID 146 (F): H 8.016 8.016 9.163 -1.147 RESID 147 (P): HA 4.114 4.114 4.086 0.028 RESID 147 (P): C 178.002 178.002 177.934 0.068 RESID 147 (P): CA 65.967 65.967 66.049 -0.082 RESID 147 (P): CB 31.929 31.929 31.215 0.715 RESID 148 (D): N 115.029 115.029 119.246 -4.217 RESID 148 (D): HA 4.421 4.421 4.205 0.216 RESID 148 (D): C 176.722 176.722 177.879 -1.157 RESID 148 (D): CA 55.640 55.640 58.221 -2.582 RESID 148 (D): CB 39.178 39.178 40.303 -1.125 RESID 148 (D): H 8.949 8.949 7.699 1.250 RESID 149 (K): N 116.658 116.658 119.074 -2.416 RESID 149 (K): HA 4.572 4.572 2.394 2.178 RESID 149 (K): C 177.412 177.412 177.421 -0.009 RESID 149 (K): CA 54.909 54.909 58.919 -4.010 RESID 149 (K): CB 34.907 34.907 31.397 3.510 RESID 149 (K): H 7.351 7.351 7.260 0.091 RESID 150 (G): N 107.403 107.403 107.525 -0.122 RESID 150 (G): C 172.439 172.439 176.304 -3.865 RESID 150 (G): CA 46.678 46.678 47.892 -1.214 RESID 150 (G): H 7.867 7.867 7.319 0.548 RESID 151 (Y): N 113.234 113.234 119.247 -6.013 RESID 151 (Y): HA 5.819 5.819 3.786 2.033 RESID 151 (Y): C 171.953 171.953 177.294 -5.341 RESID 151 (Y): CA 54.342 54.342 61.025 -6.683 RESID 151 (Y): CB 42.260 42.260 38.209 4.051 RESID 151 (Y): H 7.047 7.047 7.717 -0.670 RESID 152 (S): N 113.381 113.381 115.492 -2.111 RESID 152 (S): HA 5.188 5.188 3.945 1.243 RESID 152 (S): C 172.548 172.548 176.498 -3.950 RESID 152 (S): CA 55.136 55.136 61.101 -5.965 RESID 152 (S): CB 67.732 67.732 62.780 4.952 RESID 152 (S): H 8.552 8.552 7.816 0.736 RESID 153 (F): N 119.703 119.703 118.056 1.647 RESID 153 (F): HA 5.820 5.820 3.891 1.929 RESID 153 (F): C 175.155 175.155 177.946 -2.791 RESID 153 (F): CA 55.818 55.818 62.178 -6.360 RESID 153 (F): CB 42.465 42.465 38.584 3.881 RESID 153 (F): H 8.674 8.674 8.126 0.548 RESID 154 (V): N 123.707 123.707 118.051 5.656 RESID 154 (V): HA 4.269 4.269 3.698 0.571 RESID 154 (V): C 173.083 173.083 179.193 -6.110 RESID 154 (V): CA 61.253 61.253 64.979 -3.726 RESID 154 (V): CB 34.005 34.005 30.971 3.034 RESID 154 (V): H 9.116 9.116 7.578 1.538 RESID 155 (R): N 128.410 128.410 119.612 8.798 RESID 155 (R): HA 5.167 5.167 3.870 1.297 RESID 155 (R): C 175.835 175.835 177.645 -1.810 RESID 155 (R): CA 54.916 54.916 57.927 -3.011 RESID 155 (R): CB 33.520 33.520 29.587 3.933 RESID 155 (R): H 8.948 8.948 8.077 0.871 RESID 156 (F): N 126.351 126.351 116.311 10.040 RESID 156 (F): HA 5.368 5.368 4.471 0.897 RESID 156 (F): C 174.622 174.622 175.835 -1.213 RESID 156 (F): CA 58.181 58.181 55.816 2.365 RESID 156 (F): CB 42.691 42.691 38.481 4.210 RESID 156 (F): H 8.998 8.998 7.862 1.136 RESID 157 (N): N 115.957 115.957 118.700 -2.743 RESID 157 (N): HA 4.825 4.825 4.582 0.243 RESID 157 (N): C 174.833 174.833 175.322 -0.489 RESID 157 (N): CA 53.497 53.497 53.333 0.164 RESID 157 (N): H 8.613 8.613 7.542 1.071 RESID 158 (S): N 110.911 110.911 119.029 -8.118 RESID 158 (S): HA 5.095 5.095 4.184 0.911 RESID 158 (S): C 174.009 174.009 173.113 0.896 RESID 158 (S): CA 56.643 56.643 57.743 -1.100 RESID 158 (S): H 7.425 7.425 8.220 -0.795 RESID 159 (H): N 125.829 125.829 117.852 7.977 RESID 159 (H): HA 4.674 4.674 4.674 0.000 RESID 159 (H): C 176.628 176.628 174.656 1.972 RESID 159 (H): CA 58.865 58.865 53.590 5.275 RESID 159 (H): CB 29.143 29.143 32.103 -2.960 RESID 159 (H): H 9.384 9.384 7.326 2.058 RESID 160 (E): N 119.198 119.198 123.489 -4.291 RESID 160 (E): HA 4.099 4.099 4.386 -0.287 RESID 160 (E): C 178.795 178.795 175.845 2.950 RESID 160 (E): CA 60.821 60.821 56.208 4.613 RESID 160 (E): CB 28.971 28.971 28.902 0.069 RESID 160 (E): H 9.151 9.151 8.761 0.390 RESID 161 (S): N 116.669 116.669 121.781 -5.112 RESID 161 (S): HA 4.276 4.276 4.840 -0.564 RESID 161 (S): C 174.409 174.409 173.796 0.613 RESID 161 (S): CA 62.872 62.872 56.742 6.130 RESID 161 (S): CB 62.689 62.689 64.084 -1.395 RESID 161 (S): H 7.947 7.947 8.047 -0.100 RESID 162 (A): N 121.401 121.401 128.548 -7.147 RESID 162 (A): HA 3.297 3.297 3.944 -0.647 RESID 162 (A): C 177.230 177.230 177.254 -0.024 RESID 162 (A): CA 54.381 54.381 51.720 2.661 RESID 162 (A): H 6.769 6.769 8.130 -1.361 RESID 163 (A): N 118.561 118.561 122.456 -3.895 RESID 163 (A): HA 3.406 3.406 4.295 -0.889 RESID 163 (A): C 179.076 179.076 176.704 2.372 RESID 163 (A): CA 54.714 54.714 51.937 2.777 RESID 163 (A): H 8.003 8.003 8.795 -0.792 RESID 164 (H): N 115.038 115.038 117.079 -2.041 RESID 164 (H): HA 4.272 4.272 4.868 -0.596 RESID 164 (H): C 176.999 176.999 173.051 3.948 RESID 164 (H): CA 59.748 59.748 54.364 5.384 RESID 164 (H): CB 28.498 28.498 32.100 -3.602 RESID 164 (H): H 8.303 8.303 7.532 0.771 RESID 165 (A): N 123.037 123.037 123.204 -0.167 RESID 165 (A): HA 2.316 2.316 4.229 -1.913 RESID 165 (A): C 178.376 178.376 177.674 0.702 RESID 165 (A): CA 54.563 54.563 52.775 1.788 RESID 165 (A): CB 19.127 19.127 18.950 0.177 RESID 165 (A): H 7.890 7.890 7.819 0.071 RESID 166 (I): N 117.435 117.435 117.547 -0.112 RESID 166 (I): HA 3.160 3.160 4.680 -1.520 RESID 166 (I): C 177.722 177.722 174.555 3.167 RESID 166 (I): CA 66.140 66.140 58.822 7.318 RESID 166 (I): CB 37.889 37.889 40.875 -2.986 RESID 166 (I): H 7.759 7.759 8.286 -0.527 RESID 167 (V): N 114.054 114.054 119.920 -5.866 RESID 167 (V): HA 3.630 3.630 4.591 -0.961 RESID 167 (V): C 178.007 178.007 174.361 3.646 RESID 167 (V): CA 65.489 65.489 61.001 4.488 RESID 167 (V): CB 31.707 31.707 35.215 -3.508 RESID 167 (V): H 7.408 7.408 8.839 -1.431 RESID 168 (S): N 112.645 112.645 115.793 -3.148 RESID 168 (S): HA 4.383 4.383 5.362 -0.979 RESID 168 (S): C 175.166 175.166 173.503 1.663 RESID 168 (S): CA 61.415 61.415 56.210 5.205 RESID 168 (S): CB 64.516 64.516 65.781 -1.265 RESID 168 (S): H 7.730 7.730 8.363 -0.633 RESID 169 (V): N 118.129 118.129 120.703 -2.574 RESID 169 (V): HA 3.900 3.900 4.564 -0.664 RESID 169 (V): C 177.652 177.652 174.360 3.292 RESID 169 (V): CA 63.296 63.296 62.174 1.122 RESID 169 (V): CB 31.926 31.926 35.267 -3.341 RESID 169 (V): H 8.168 8.168 8.583 -0.415 RESID 170 (N): N 118.854 118.854 118.373 0.481 RESID 170 (N): HA 4.169 4.169 5.332 -1.163 RESID 170 (N): C 175.748 175.748 174.903 0.845 RESID 170 (N): CA 57.522 57.522 52.065 5.457 RESID 170 (N): CB 39.753 39.753 38.919 0.834 RESID 170 (N): H 7.897 7.897 8.962 -1.065 RESID 171 (G): N 113.867 113.867 115.873 -2.006 RESID 171 (G): C 174.545 174.545 175.165 -0.620 RESID 171 (G): CA 46.056 46.056 46.498 -0.442 RESID 171 (G): H 8.602 8.602 9.091 -0.489 RESID 172 (T): N 111.817 111.817 113.268 -1.451 RESID 172 (T): HA 4.547 4.547 4.176 0.371 RESID 172 (T): C 172.112 172.112 173.785 -1.673 RESID 172 (T): CA 61.515 61.515 61.627 -0.112 RESID 172 (T): CB 71.115 71.115 67.773 3.342 RESID 172 (T): H 7.768 7.768 7.784 -0.016 RESID 173 (T): N 112.807 112.807 119.539 -6.732 RESID 173 (T): HA 5.081 5.081 4.552 0.529 RESID 173 (T): C 174.841 174.841 174.239 0.602 RESID 173 (T): CA 61.268 61.268 62.058 -0.790 RESID 173 (T): CB 69.584 69.584 69.413 0.171 RESID 173 (T): H 8.247 8.247 7.928 0.319 RESID 174 (I): N 127.076 127.076 128.029 -0.953 RESID 174 (I): HA 4.194 4.194 4.344 -0.150 RESID 174 (I): C 175.154 175.154 174.951 0.203 RESID 174 (I): CA 60.814 60.814 59.130 1.683 RESID 174 (I): CB 39.913 39.913 37.376 2.537 RESID 174 (I): H 9.196 9.196 8.526 0.670 RESID 175 (E): HA 3.727 3.727 4.680 -0.953 RESID 175 (E): C 175.787 175.787 174.562 1.225 RESID 175 (E): CA 56.790 56.790 54.739 2.051 RESID 175 (E): CB 27.493 27.493 29.335 -1.842 RESID 176 (G): C 173.617 173.617 173.457 0.160 RESID 176 (G): CA 45.057 45.057 44.785 0.272 RESID 177 (H): N 119.760 119.760 123.770 -4.010 RESID 177 (H): HA 4.918 4.918 4.851 0.067 RESID 177 (H): C 173.476 173.476 174.339 -0.863 RESID 177 (H): CA 54.169 54.169 54.251 -0.082 RESID 177 (H): CB 30.669 30.669 29.469 1.200 RESID 177 (H): H 7.997 7.997 8.607 -0.610 RESID 178 (V): HA 4.325 4.325 4.373 -0.048 RESID 178 (V): C 177.293 177.293 175.703 1.590 RESID 178 (V): CA 63.310 63.310 61.672 1.638 RESID 178 (V): CB 31.144 31.144 32.728 -1.584 RESID 179 (V): N 122.767 122.767 117.479 5.288 RESID 179 (V): HA 5.100 5.100 4.439 0.661 RESID 179 (V): C 176.280 176.280 175.599 0.681 RESID 179 (V): CA 60.226 60.226 61.575 -1.349 RESID 179 (V): CB 33.839 33.839 34.010 -0.171 RESID 179 (V): H 8.658 8.658 8.300 0.358 RESID 180 (K): N 122.543 122.543 123.167 -0.624 RESID 180 (K): HA 5.107 5.107 4.411 0.696 RESID 180 (K): C 175.889 175.889 176.353 -0.464 RESID 180 (K): CA 54.156 54.156 57.273 -3.117 RESID 180 (K): CB 35.255 35.255 32.008 3.247 RESID 180 (K): H 8.588 8.588 8.661 -0.073 RESID 181 (C): N 120.405 120.405 124.528 -4.123 RESID 181 (C): HA 6.024 6.024 4.388 1.636 RESID 181 (C): C 172.583 172.583 173.944 -1.361 RESID 181 (C): CA 56.002 56.002 60.089 -4.087 RESID 181 (C): CB 31.560 31.560 28.433 3.127 RESID 181 (C): H 9.202 9.202 8.284 0.918 RESID 182 (Y): N 118.589 118.589 119.617 -1.028 RESID 182 (Y): HA 4.546 4.546 4.648 -0.102 RESID 182 (Y): C 173.983 173.983 174.424 -0.441 RESID 182 (Y): CA 56.014 56.014 57.814 -1.800 RESID 182 (Y): CB 38.852 38.852 40.841 -1.989 RESID 182 (Y): H 8.490 8.490 7.717 0.773 RESID 183 (W): N 120.355 120.355 123.153 -2.798 RESID 183 (W): HA 4.638 4.638 4.462 0.176 RESID 183 (W): C 177.492 177.492 174.934 2.558 RESID 183 (W): CA 58.638 58.638 58.560 0.078 RESID 183 (W): CB 30.246 30.246 29.346 0.900 RESID 183 (W): H 7.784 7.784 8.976 -1.192 RESID 184 (G): N 109.318 109.318 109.931 -0.613 RESID 184 (G): C 171.844 171.844 173.760 -1.916 RESID 184 (G): CA 44.710 44.710 45.444 -0.734 RESID 184 (G): H 9.058 9.058 8.672 0.386 RESID 185 (K): N 125.469 125.469 122.227 3.242 RESID 185 (K): HA 4.189 4.189 3.995 0.194 RESID 185 (K): CA 57.779 57.779 57.558 0.221 RESID 185 (K): CB 33.931 33.931 31.589 2.342 RESID 185 (K): H 7.365 7.365 8.949 -1.584 N HA C CA CB H RESID 91 (S): -2.633 0.358 ----- -2.818 1.258 -0.703 RESID 92 (T): 4.912 0.166 -2.531 -2.878 1.388 -0.100 RESID 93 (Y): 5.870 -0.067 1.300 0.863 -0.443 0.241 RESID 94 (E): 2.152 -0.531 1.055 -0.732 -0.039 0.801 RESID 95 (S): -3.457 -0.610 1.873 1.649 -3.726 -0.152 RESID 96 (N): -4.830 -1.404 -0.212 1.596 -2.260 -0.904 RESID 97 (T): -4.111 -0.505 1.345 0.424 -1.878 -1.172 RESID 98 (K): -5.620 -0.346 1.787 2.280 -1.483 -1.136 RESID 99 (Q): -4.298 -0.481 1.588 1.903 -1.052 -0.035 RESID 100 (L): 2.276 -0.425 1.480 1.001 ----- -0.144 RESID 101 (S): 3.231 0.753 0.799 -3.293 2.732 0.520 RESID 102 (Y): 7.002 -0.548 -0.967 3.915 -0.159 2.026 RESID 103 (D): -10.372 -0.616 1.917 3.571 0.095 -0.383 RESID 104 (E): ----- -0.158 1.399 -0.080 0.430 ----- RESID 105 (V): 4.391 -0.085 3.279 2.168 1.011 -0.292 RESID 106 (V): -0.156 -0.302 0.361 3.323 0.129 1.168 RESID 107 (N): -2.985 0.039 -1.066 2.791 -1.287 -1.034 RESID 108 (Q): -5.083 0.352 -2.580 -4.496 0.941 -1.061 RESID 109 (S): -4.976 0.051 -3.595 -5.810 2.400 -1.220 RESID 110 (S): 0.257 0.179 ----- -5.156 -0.049 0.620 RESID 111 (P): ----- -1.182 -3.114 -2.919 -0.103 ----- RESID 112 (S): -6.860 0.233 -2.237 -3.394 0.491 -0.438 RESID 113 (N): 5.649 0.021 -0.355 -1.660 -0.180 0.245 RESID 114 (C): 7.803 0.617 -2.627 -3.700 2.941 1.334 RESID 115 (T): 9.826 0.441 -3.203 -0.102 0.588 0.305 RESID 116 (V): 5.333 -0.055 -1.008 -5.619 4.987 1.590 RESID 117 (Y): ----- 0.598 -2.447 -3.283 1.923 ----- RESID 118 (C): 10.722 0.670 -2.688 -3.354 -0.090 0.924 RESID 119 (G): 10.519 ----- -0.044 -1.766 ----- 0.637 RESID 120 (G): -6.512 ----- 0.989 1.625 ----- -1.533 RESID 121 (V): -1.527 -0.535 -1.055 -1.059 -4.139 -0.277 RESID 122 (T): -6.512 -0.699 -0.320 0.045 -2.520 -2.460 RESID 123 (S): 1.049 0.089 1.644 -0.480 -1.115 -0.434 RESID 124 (G): -2.853 ----- 1.834 1.163 ----- 0.128 RESID 125 (L): -1.525 -0.740 1.186 3.250 -4.068 -1.171 RESID 126 (T): -3.969 0.143 0.342 -1.502 2.376 -1.503 RESID 127 (E): -6.269 -0.652 2.994 3.911 0.421 0.758 RESID 128 (Q): -6.481 -0.755 3.475 6.359 -4.054 0.894 RESID 129 (L): -0.102 -0.073 3.467 2.247 -1.272 -0.291 RESID 130 (M): -6.381 0.411 1.239 -0.994 3.858 -0.976 RESID 131 (R): 4.635 -0.475 1.659 2.679 -1.355 0.814 RESID 132 (Q): 5.469 -0.298 0.842 3.498 -1.011 0.028 RESID 133 (T): -2.762 -0.349 0.557 3.743 ----- -0.087 RESID 134 (F): -5.661 0.280 0.491 5.534 -0.002 0.935 RESID 135 (S): 0.611 0.451 ----- 3.606 -0.651 -0.011 RESID 136 (P): ----- -0.199 -0.149 2.792 -0.186 ----- RESID 137 (F): -6.681 -0.149 1.665 0.850 ----- -0.784 RESID 138 (G): 2.884 ----- -1.763 2.944 ----- 0.692 RESID 139 (Q): 2.257 -0.528 2.710 -0.516 ----- 0.341 RESID 140 (I): 10.717 -1.773 2.120 1.373 -4.906 -0.381 RESID 141 (M): 5.469 -0.090 1.592 -0.249 -3.797 0.186 RESID 142 (E): -7.361 -0.458 -2.651 0.297 3.061 -1.609 RESID 143 (I): 0.468 0.010 -2.771 -0.517 1.033 -0.675 RESID 144 (R): 3.070 0.303 0.657 -3.657 0.933 -0.256 RESID 145 (V): 2.885 0.044 -2.231 -1.460 0.051 1.223 RESID 146 (F): -3.847 0.642 ----- -6.939 -1.896 -1.147 RESID 147 (P): ----- 0.028 0.068 -0.082 0.715 ----- RESID 148 (D): -4.217 0.216 -1.157 -2.582 -1.125 1.250 RESID 149 (K): -2.416 2.178 -0.009 -4.010 3.510 0.091 RESID 150 (G): -0.122 ----- -3.865 -1.214 ----- 0.548 RESID 151 (Y): -6.013 2.033 -5.341 -6.683 4.051 -0.670 RESID 152 (S): -2.111 1.243 -3.950 -5.965 4.952 0.736 RESID 153 (F): 1.647 1.929 -2.791 -6.360 3.881 0.548 RESID 154 (V): 5.656 0.571 -6.110 -3.726 3.034 1.538 RESID 155 (R): 8.798 1.297 -1.810 -3.011 3.933 0.871 RESID 156 (F): 10.040 0.897 -1.213 2.365 4.210 1.136 RESID 157 (N): -2.743 0.243 -0.489 0.164 ----- 1.071 RESID 158 (S): -8.118 0.911 0.896 -1.100 ----- -0.795 RESID 159 (H): 7.977 0.000 1.972 5.275 -2.960 2.058 RESID 160 (E): -4.291 -0.287 2.950 4.613 0.069 0.390 RESID 161 (S): -5.112 -0.564 0.613 6.130 -1.395 -0.100 RESID 162 (A): -7.147 -0.647 -0.024 2.661 ----- -1.361 RESID 163 (A): -3.895 -0.889 2.372 2.777 ----- -0.792 RESID 164 (H): -2.041 -0.596 3.948 5.384 -3.602 0.771 RESID 165 (A): -0.167 -1.913 0.702 1.788 0.177 0.071 RESID 166 (I): -0.112 -1.520 3.167 7.318 -2.986 -0.527 RESID 167 (V): -5.866 -0.961 3.646 4.488 -3.508 -1.431 RESID 168 (S): -3.148 -0.979 1.663 5.205 -1.265 -0.633 RESID 169 (V): -2.574 -0.664 3.292 1.122 -3.341 -0.415 RESID 170 (N): 0.481 -1.163 0.845 5.457 0.834 -1.065 RESID 171 (G): -2.006 ----- -0.620 -0.442 ----- -0.489 RESID 172 (T): -1.451 0.371 -1.673 -0.112 3.342 -0.016 RESID 173 (T): -6.732 0.529 0.602 -0.790 0.171 0.319 RESID 174 (I): -0.953 -0.150 0.203 1.683 2.537 0.670 RESID 175 (E): ----- -0.953 1.225 2.051 -1.842 ----- RESID 176 (G): ----- ----- 0.160 0.272 ----- ----- RESID 177 (H): -4.010 0.067 -0.863 -0.082 1.200 -0.610 RESID 178 (V): ----- -0.048 1.590 1.638 -1.584 ----- RESID 179 (V): 5.288 0.661 0.681 -1.349 -0.171 0.358 RESID 180 (K): -0.624 0.696 -0.464 -3.117 3.247 -0.073 RESID 181 (C): -4.123 1.636 -1.361 -4.087 3.127 0.918 RESID 182 (Y): -1.028 -0.102 -0.441 -1.800 -1.989 0.773 RESID 183 (W): -2.798 0.176 2.558 0.078 0.900 -1.192 RESID 184 (G): -0.613 ----- -1.916 -0.734 ----- 0.386 RESID 185 (K): 3.242 0.194 ----- 0.221 2.342 -1.584 DATA CS_STAT_INFO N RMS: 5.053 ppm Count: 88 Average Difference: 0.509 +/- 5.056 ppm DATA CS_STAT_INFO HA RMS: 0.730 ppm Count: 104 Average Difference: 0.070 +/- 0.730 ppm DATA CS_STAT_INFO C RMS: 2.104 ppm Count: 91 Average Difference: -0.064 +/- 2.115 ppm DATA CS_STAT_INFO CA RMS: 3.215 ppm Count: 96 Average Difference: -0.173 +/- 3.227 ppm DATA CS_STAT_INFO CB RMS: 2.365 ppm Count: 80 Average Difference: -0.122 +/- 2.377 ppm DATA CS_STAT_INFO HN RMS: 0.904 ppm Count: 88 Average Difference: 0.035 +/- 0.909 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 121.026 0.461 RESID 90 (K): HA 4.287 4.287 4.299 -0.012 RESID 90 (K): C 176.659 176.659 177.295 -0.636 RESID 90 (K): CA 56.379 56.379 58.407 -2.028 RESID 90 (K): CB 33.029 33.029 32.820 0.209 RESID 90 (K): H 8.419 8.419 8.375 0.044 RESID 91 (S): N 116.987 116.987 114.695 2.292 RESID 91 (S): HA 4.499 4.499 4.375 0.124 RESID 91 (S): CA 58.118 58.118 58.910 -0.792 RESID 91 (S): CB 63.917 63.917 63.123 0.793 RESID 91 (S): H 8.377 8.377 7.891 0.486 RESID 92 (T): N 115.637 115.637 117.416 -1.779 RESID 92 (T): HA 4.301 4.301 4.131 0.170 RESID 92 (T): C 174.252 174.252 174.141 0.111 RESID 92 (T): CA 62.008 62.008 62.756 -0.748 RESID 92 (T): CB 69.664 69.664 68.853 0.811 RESID 92 (T): H 8.157 8.157 8.396 -0.239 RESID 93 (Y): N 121.749 121.749 119.343 2.406 RESID 93 (Y): HA 4.565 4.565 4.490 0.075 RESID 93 (Y): C 175.709 175.709 174.215 1.494 RESID 93 (Y): CA 57.989 57.989 57.674 0.315 RESID 93 (Y): CB 38.725 38.725 38.779 -0.054 RESID 93 (Y): H 8.135 8.135 8.436 -0.301 RESID 94 (E): N 122.518 122.518 119.565 2.953 RESID 94 (E): HA 4.274 4.274 4.966 -0.692 RESID 94 (E): C 176.145 176.145 175.654 0.491 RESID 94 (E): CA 56.408 56.408 56.351 0.057 RESID 94 (E): CB 30.467 30.467 29.972 0.495 RESID 94 (E): H 8.227 8.227 7.792 0.435 RESID 95 (S): N 116.709 116.709 119.774 -3.065 RESID 95 (S): HA 4.415 4.415 4.577 -0.162 RESID 95 (S): C 174.420 174.420 172.845 1.575 RESID 95 (S): CA 58.355 58.355 56.039 2.316 RESID 95 (S): CB 63.834 63.834 67.011 -3.177 RESID 95 (S): H 8.284 8.284 8.315 -0.031 RESID 96 (N): N 120.886 120.886 123.127 -2.241 RESID 96 (N): HA 4.800 4.800 5.773 -0.973 RESID 96 (N): C 175.387 175.387 174.633 0.754 RESID 96 (N): CA 53.381 53.381 49.843 3.538 RESID 96 (N): CB 38.754 38.754 38.520 0.235 RESID 96 (N): H 8.502 8.502 7.297 1.205 RESID 97 (T): N 114.308 114.308 117.799 -3.491 RESID 97 (T): HA 4.325 4.325 4.714 -0.389 RESID 97 (T): C 174.335 174.335 172.698 1.637 RESID 97 (T): CA 62.018 62.018 61.177 0.841 RESID 97 (T): CB 69.721 69.721 72.035 -2.314 RESID 97 (T): H 8.113 8.113 9.338 -1.225 RESID 98 (K): N 123.883 123.883 129.382 -5.499 RESID 98 (K): HA 4.323 4.323 4.647 -0.324 RESID 98 (K): C 176.184 176.184 174.303 1.881 RESID 98 (K): CA 56.296 56.296 54.234 2.062 RESID 98 (K): CB 32.962 32.962 34.670 -1.708 RESID 98 (K): H 8.251 8.251 9.371 -1.120 RESID 99 (Q): N 122.619 122.619 127.993 -5.374 RESID 99 (Q): HA 4.360 4.360 4.850 -0.490 RESID 99 (Q): C 175.905 175.905 174.372 1.533 RESID 99 (Q): CA 55.630 55.630 54.059 1.571 RESID 99 (Q): CB 29.624 29.624 30.221 -0.597 RESID 99 (Q): H 8.386 8.386 8.215 0.171 RESID 100 (L): N 124.410 124.410 123.829 0.581 RESID 100 (L): HA 4.468 4.468 4.759 -0.291 RESID 100 (L): C 176.570 176.570 174.501 2.069 RESID 100 (L): CA 54.811 54.811 53.934 0.877 RESID 100 (L): H 8.459 8.459 8.772 -0.313 RESID 101 (S): N 116.072 116.072 113.718 2.354 RESID 101 (S): HA 4.737 4.737 4.046 0.691 RESID 101 (S): C 175.146 175.146 174.442 0.704 RESID 101 (S): CA 56.621 56.621 59.272 -2.651 RESID 101 (S): CB 65.176 65.176 62.522 2.654 RESID 101 (S): H 8.642 8.642 8.069 0.573 RESID 102 (Y): N 126.261 126.261 117.370 8.891 RESID 102 (Y): HA 3.782 3.782 4.461 -0.679 RESID 102 (Y): C 175.344 175.344 176.082 -0.738 RESID 102 (Y): CA 62.804 62.804 58.967 3.837 RESID 102 (Y): CB 38.239 38.239 39.402 -1.163 RESID 102 (Y): H 9.316 9.316 7.754 1.562 RESID 103 (D): N 116.143 116.143 119.104 -2.961 RESID 103 (D): HA 4.118 4.118 5.010 -0.892 RESID 103 (D): C 177.732 177.732 175.810 1.922 RESID 103 (D): CA 57.134 57.134 52.339 4.795 RESID 103 (D): CB 40.534 40.534 40.697 -0.163 RESID 103 (D): H 8.406 8.406 8.727 -0.321 RESID 104 (E): HA 4.184 4.184 4.286 -0.102 RESID 104 (E): C 178.809 178.809 176.319 2.490 RESID 104 (E): CA 58.529 58.529 57.884 0.645 RESID 104 (E): CB 30.218 30.218 30.154 0.064 RESID 105 (V): N 120.479 120.479 115.437 5.042 RESID 105 (V): HA 3.847 3.847 4.142 -0.295 RESID 105 (V): C 180.157 180.157 175.154 5.003 RESID 105 (V): CA 66.246 66.246 62.037 4.209 RESID 105 (V): CB 32.381 32.381 31.098 1.283 RESID 105 (V): H 8.226 8.226 8.324 -0.098 RESID 106 (V): N 119.497 119.497 121.934 -2.437 RESID 106 (V): HA 3.763 3.763 4.190 -0.427 RESID 106 (V): C 176.053 176.053 175.915 0.138 RESID 106 (V): CA 65.425 65.425 60.569 4.856 RESID 106 (V): CB 31.277 31.277 28.906 2.371 RESID 106 (V): H 8.895 8.895 7.954 0.941 RESID 107 (N): N 116.913 116.913 125.659 -8.746 RESID 107 (N): HA 5.089 5.089 5.091 -0.002 RESID 107 (N): C 175.311 175.311 176.850 -1.539 RESID 107 (N): CA 53.506 53.506 51.221 2.285 RESID 107 (N): CB 39.807 39.807 39.986 -0.179 RESID 107 (N): H 7.095 7.095 8.053 -0.958 RESID 108 (Q): N 118.556 118.556 122.886 -4.330 RESID 108 (Q): HA 4.280 4.280 3.968 0.312 RESID 108 (Q): C 174.809 174.809 177.757 -2.948 RESID 108 (Q): CA 56.581 56.581 61.060 -4.479 RESID 108 (Q): CB 29.734 29.734 28.446 1.288 RESID 108 (Q): H 7.659 7.659 8.888 -1.229 RESID 109 (S): N 109.897 109.897 114.557 -4.660 RESID 109 (S): HA 4.193 4.193 4.131 0.062 RESID 109 (S): C 172.760 172.760 176.221 -3.461 RESID 109 (S): CA 55.580 55.580 61.622 -6.042 RESID 109 (S): CB 64.828 64.828 62.340 2.489 RESID 109 (S): H 7.150 7.150 8.208 -1.058 RESID 110 (S): N 115.895 115.895 115.708 0.187 RESID 110 (S): HA 4.505 4.505 4.316 0.189 RESID 110 (S): CA 56.188 56.188 61.231 -5.043 RESID 110 (S): CB 63.205 63.205 63.498 -0.293 RESID 110 (S): H 8.067 8.067 7.564 0.503 RESID 111 (P): HA 2.847 2.847 4.052 -1.205 RESID 111 (P): C 176.144 176.144 179.349 -3.205 RESID 111 (P): CA 64.145 64.145 66.890 -2.745 RESID 111 (P): CB 31.318 31.318 31.437 -0.119 RESID 112 (S): N 108.152 108.152 115.050 -6.898 RESID 112 (S): HA 4.290 4.290 4.071 0.219 RESID 112 (S): C 174.889 174.889 177.127 -2.238 RESID 112 (S): CA 58.426 58.426 61.842 -3.416 RESID 112 (S): CB 63.343 63.343 62.865 0.477 RESID 112 (S): H 7.385 7.385 7.930 -0.545 RESID 113 (N): N 122.412 122.412 116.711 5.701 RESID 113 (N): HA 4.691 4.691 4.680 0.011 RESID 113 (N): C 176.514 176.514 176.916 -0.402 RESID 113 (N): CA 53.757 53.757 55.414 -1.657 RESID 113 (N): CB 37.703 37.703 37.898 -0.195 RESID 113 (N): H 8.050 8.050 7.769 0.281 RESID 114 (C): N 125.846 125.846 117.358 8.488 RESID 114 (C): HA 4.924 4.924 4.454 0.470 RESID 114 (C): C 174.176 174.176 177.076 -2.900 RESID 114 (C): CA 58.017 58.017 61.636 -3.619 RESID 114 (C): CB 31.107 31.107 27.966 3.141 RESID 114 (C): H 9.583 9.583 8.353 1.230 RESID 115 (T): N 120.417 120.417 111.019 9.398 RESID 115 (T): HA 5.135 5.135 4.507 0.628 RESID 115 (T): C 172.689 172.689 176.106 -3.417 RESID 115 (T): CA 63.582 63.582 63.962 -0.380 RESID 115 (T): CB 69.700 69.700 69.058 0.642 RESID 115 (T): H 8.876 8.876 8.474 0.402 RESID 116 (V): N 126.183 126.183 120.893 5.290 RESID 116 (V): HA 4.267 4.267 4.185 0.082 RESID 116 (V): C 174.423 174.423 175.353 -0.930 RESID 116 (V): CA 60.660 60.660 66.694 -6.034 RESID 116 (V): CB 34.283 34.283 29.300 4.983 RESID 116 (V): H 9.360 9.360 7.865 1.495 RESID 117 (Y): HA 4.942 4.942 4.335 0.607 RESID 117 (Y): C 173.666 173.666 177.125 -3.459 RESID 117 (Y): CA 56.629 56.629 60.115 -3.486 RESID 117 (Y): CB 39.879 39.879 37.852 2.027 RESID 118 (C): N 127.771 127.771 117.893 9.878 RESID 118 (C): HA 5.217 5.217 4.439 0.778 RESID 118 (C): C 173.164 173.164 175.463 -2.299 RESID 118 (C): CA 56.883 56.883 60.858 -3.975 RESID 118 (C): CB 28.497 28.497 28.626 -0.129 RESID 118 (C): H 8.399 8.399 7.506 0.893 RESID 119 (G): N 116.310 116.310 104.430 11.880 RESID 119 (G): C 172.772 172.772 172.526 0.246 RESID 119 (G): CA 43.474 43.474 45.481 -2.007 RESID 119 (G): H 9.383 9.383 8.569 0.814 RESID 120 (G): N 105.295 105.295 110.031 -4.736 RESID 120 (G): C 175.178 175.178 174.373 0.805 RESID 120 (G): CA 44.575 44.575 43.791 0.784 RESID 120 (G): H 8.098 8.098 9.672 -1.574 RESID 121 (V): N 122.520 122.520 125.676 -3.156 RESID 121 (V): HA 3.716 3.716 4.240 -0.524 RESID 121 (V): C 175.090 175.090 176.039 -0.949 RESID 121 (V): CA 60.729 60.729 61.765 -1.036 RESID 121 (V): CB 28.700 28.700 33.685 -4.986 RESID 121 (V): H 8.235 8.235 8.602 -0.367 RESID 122 (T): N 113.335 113.335 120.781 -7.446 RESID 122 (T): HA 3.784 3.784 4.593 -0.809 RESID 122 (T): C 173.764 173.764 174.182 -0.418 RESID 122 (T): CA 63.643 63.643 63.484 0.159 RESID 122 (T): CB 68.030 68.030 70.107 -2.077 RESID 122 (T): H 6.669 6.669 9.165 -2.496 RESID 123 (S): N 114.241 114.241 113.475 0.766 RESID 123 (S): HA 4.616 4.616 4.536 0.080 RESID 123 (S): C 173.441 173.441 171.819 1.622 RESID 123 (S): CA 57.942 57.942 58.387 -0.445 RESID 123 (S): CB 65.215 65.215 66.326 -1.111 RESID 123 (S): H 7.098 7.098 7.588 -0.490 RESID 124 (G): N 106.902 106.902 109.449 -2.547 RESID 124 (G): C 174.210 174.210 172.274 1.936 RESID 124 (G): CA 45.578 45.578 44.526 1.052 RESID 124 (G): H 8.590 8.590 8.453 0.137 RESID 125 (L): N 119.146 119.146 120.518 -1.372 RESID 125 (L): HA 3.969 3.969 4.682 -0.713 RESID 125 (L): C 175.331 175.331 174.057 1.274 RESID 125 (L): CA 56.925 56.925 53.906 3.019 RESID 125 (L): CB 40.935 40.935 44.984 -4.049 RESID 125 (L): H 8.039 8.039 9.178 -1.139 RESID 126 (T): N 114.805 114.805 117.274 -2.469 RESID 126 (T): HA 4.634 4.634 4.539 0.095 RESID 126 (T): C 174.370 174.370 173.788 0.582 RESID 126 (T): CA 58.680 58.680 60.385 -1.705 RESID 126 (T): CB 73.251 73.251 71.743 1.508 RESID 126 (T): H 6.730 6.730 8.693 -1.963 RESID 127 (E): N 122.658 122.658 128.783 -6.125 RESID 127 (E): HA 3.642 3.642 4.223 -0.581 RESID 127 (E): C 178.016 178.016 174.971 3.045 RESID 127 (E): CA 60.383 60.383 56.684 3.699 RESID 127 (E): CB 28.979 28.979 28.170 0.809 RESID 127 (E): H 9.373 9.373 8.902 0.471 RESID 128 (Q): N 119.097 119.097 126.058 -6.961 RESID 128 (Q): HA 3.998 3.998 4.742 -0.744 RESID 128 (Q): C 177.841 177.841 174.420 3.421 RESID 128 (Q): CA 59.199 59.199 52.979 6.220 RESID 128 (Q): CB 27.581 27.581 30.928 -3.347 RESID 128 (Q): H 8.631 8.631 7.833 0.798 RESID 129 (L): N 121.528 121.528 124.318 -2.790 RESID 129 (L): HA 4.229 4.229 4.308 -0.079 RESID 129 (L): C 181.196 181.196 178.372 2.824 RESID 129 (L): CA 57.562 57.562 55.435 2.127 RESID 129 (L): CB 42.574 42.574 43.524 -0.950 RESID 129 (L): H 8.201 8.201 8.623 -0.422 RESID 130 (M): N 118.544 118.544 123.371 -4.827 RESID 130 (M): HA 4.594 4.594 4.327 0.267 RESID 130 (M): C 177.882 177.882 176.163 1.719 RESID 130 (M): CA 57.276 57.276 57.982 -0.706 RESID 130 (M): CB 36.491 36.491 31.220 5.271 RESID 130 (M): H 7.666 7.666 8.688 -1.022 RESID 131 (R): N 123.117 123.117 120.569 2.548 RESID 131 (R): HA 3.795 3.795 4.360 -0.565 RESID 131 (R): C 179.170 179.170 177.893 1.277 RESID 131 (R): CA 60.727 60.727 57.648 3.079 RESID 131 (R): CB 29.440 29.440 31.088 -1.648 RESID 131 (R): H 8.995 8.995 8.251 0.745 RESID 132 (Q): N 119.482 119.482 114.201 5.281 RESID 132 (Q): HA 4.084 4.084 4.367 -0.283 RESID 132 (Q): C 177.996 177.996 177.432 0.564 RESID 132 (Q): CA 58.744 58.744 55.859 2.885 RESID 132 (Q): CB 28.682 28.682 29.978 -1.296 RESID 132 (Q): H 8.700 8.700 8.802 -0.102 RESID 133 (T): N 113.839 113.839 116.960 -3.121 RESID 133 (T): HA 3.760 3.760 3.955 -0.195 RESID 133 (T): C 174.783 174.783 173.655 1.128 RESID 133 (T): CA 66.475 66.475 62.413 4.062 RESID 133 (T): H 7.747 7.747 8.206 -0.459 RESID 134 (F): N 113.872 113.872 120.171 -6.299 RESID 134 (F): HA 5.145 5.145 4.834 0.311 RESID 134 (F): C 176.018 176.018 175.751 0.267 RESID 134 (F): CA 61.427 61.427 55.548 5.879 RESID 134 (F): CB 40.207 40.207 40.092 0.115 RESID 134 (F): H 8.290 8.290 7.343 0.947 RESID 135 (S): N 118.855 118.855 119.998 -1.143 RESID 135 (S): HA 4.617 4.617 4.266 0.351 RESID 135 (S): CA 62.910 62.910 59.661 3.249 RESID 135 (S): CB 62.881 62.881 63.310 -0.429 RESID 135 (S): H 8.443 8.443 8.372 0.071 RESID 136 (P): HA 4.167 4.167 4.379 -0.212 RESID 136 (P): C 177.396 177.396 177.701 -0.305 RESID 136 (P): CA 65.260 65.260 63.179 2.081 RESID 136 (P): CB 31.453 31.453 31.712 -0.259 RESID 137 (F): N 111.037 111.037 117.001 -5.964 RESID 137 (F): HA 4.294 4.294 4.267 0.027 RESID 137 (F): C 175.425 175.425 174.412 1.013 RESID 137 (F): CA 59.062 59.062 57.902 1.160 RESID 137 (F): H 7.457 7.457 8.477 -1.020 RESID 138 (G): N 106.014 106.014 104.525 1.489 RESID 138 (G): C 170.556 170.556 172.240 -1.684 RESID 138 (G): CA 45.007 45.007 42.298 2.709 RESID 138 (G): H 7.704 7.704 7.140 0.564 RESID 139 (Q): N 119.012 119.012 117.133 1.879 RESID 139 (Q): HA 4.332 4.332 4.845 -0.513 RESID 139 (Q): C 175.168 175.168 172.401 2.767 RESID 139 (Q): CA 55.901 55.901 56.030 -0.129 RESID 139 (Q): H 8.458 8.458 8.356 0.102 RESID 140 (I): N 127.533 127.533 116.742 10.791 RESID 140 (I): HA 3.659 3.659 5.175 -1.516 RESID 140 (I): C 176.469 176.469 174.198 2.271 RESID 140 (I): CA 61.785 61.785 60.493 1.292 RESID 140 (I): CB 38.591 38.591 43.411 -4.820 RESID 140 (I): H 8.684 8.684 8.949 -0.265 RESID 141 (M): N 125.804 125.804 120.628 5.176 RESID 141 (M): HA 4.707 4.707 4.814 -0.107 RESID 141 (M): C 176.718 176.718 175.008 1.710 RESID 141 (M): CA 54.065 54.065 54.330 -0.265 RESID 141 (M): CB 31.967 31.967 35.400 -3.433 RESID 141 (M): H 9.451 9.451 9.481 -0.030 RESID 142 (E): N 118.735 118.735 126.725 -7.990 RESID 142 (E): HA 4.390 4.390 5.405 -1.015 RESID 142 (E): C 173.084 173.084 176.042 -2.958 RESID 142 (E): CA 56.207 56.207 55.347 0.860 RESID 142 (E): CB 33.127 33.127 30.273 2.854 RESID 142 (E): H 7.431 7.431 9.098 -1.667 RESID 143 (I): N 125.550 125.550 125.190 0.360 RESID 143 (I): HA 4.685 4.685 4.851 -0.166 RESID 143 (I): C 174.534 174.534 177.248 -2.714 RESID 143 (I): CA 60.617 60.617 61.388 -0.771 RESID 143 (I): CB 41.337 41.337 39.823 1.514 RESID 143 (I): H 8.688 8.688 9.330 -0.642 RESID 144 (R): N 126.173 126.173 122.046 4.127 RESID 144 (R): HA 4.700 4.700 4.300 0.400 RESID 144 (R): C 175.488 175.488 175.056 0.432 RESID 144 (R): CA 54.184 54.184 58.326 -4.142 RESID 144 (R): CB 33.211 33.211 31.893 1.318 RESID 144 (R): H 8.804 8.804 8.744 0.060 RESID 145 (V): N 118.486 118.486 115.358 3.128 RESID 145 (V): HA 4.412 4.412 4.294 0.118 RESID 145 (V): C 173.632 173.632 175.963 -2.331 RESID 145 (V): CA 60.061 60.061 61.023 -0.962 RESID 145 (V): CB 34.491 34.491 34.545 -0.054 RESID 145 (V): H 8.681 8.681 7.626 1.055 RESID 146 (F): N 120.302 120.302 124.373 -4.071 RESID 146 (F): HA 4.851 4.851 4.117 0.734 RESID 146 (F): CA 54.599 54.599 62.654 -8.055 RESID 146 (F): CB 37.341 37.341 38.931 -1.590 RESID 146 (F): H 8.016 8.016 8.200 -0.184 RESID 147 (P): HA 4.114 4.114 4.088 0.026 RESID 147 (P): C 178.002 178.002 177.915 0.087 RESID 147 (P): CA 65.967 65.967 65.136 0.831 RESID 147 (P): CB 31.929 31.929 31.411 0.518 RESID 148 (D): N 115.029 115.029 120.309 -5.280 RESID 148 (D): HA 4.421 4.421 4.035 0.386 RESID 148 (D): C 176.722 176.722 177.494 -0.772 RESID 148 (D): CA 55.640 55.640 57.342 -1.702 RESID 148 (D): CB 39.178 39.178 40.695 -1.517 RESID 148 (D): H 8.949 8.949 7.749 1.200 RESID 149 (K): N 116.658 116.658 119.350 -2.692 RESID 149 (K): HA 4.572 4.572 2.516 2.056 RESID 149 (K): C 177.412 177.412 177.813 -0.401 RESID 149 (K): CA 54.909 54.909 59.178 -4.269 RESID 149 (K): CB 34.907 34.907 31.661 3.246 RESID 149 (K): H 7.351 7.351 7.572 -0.221 RESID 150 (G): N 107.403 107.403 107.689 -0.286 RESID 150 (G): C 172.439 172.439 176.630 -4.191 RESID 150 (G): CA 46.678 46.678 47.800 -1.122 RESID 150 (G): H 7.867 7.867 7.244 0.623 RESID 151 (Y): N 113.234 113.234 118.961 -5.727 RESID 151 (Y): HA 5.819 5.819 3.958 1.861 RESID 151 (Y): C 171.953 171.953 177.717 -5.764 RESID 151 (Y): CA 54.342 54.342 60.561 -6.219 RESID 151 (Y): CB 42.260 42.260 38.084 4.176 RESID 151 (Y): H 7.047 7.047 7.737 -0.690 RESID 152 (S): N 113.381 113.381 115.824 -2.443 RESID 152 (S): HA 5.188 5.188 4.240 0.948 RESID 152 (S): C 172.548 172.548 176.502 -3.954 RESID 152 (S): CA 55.136 55.136 61.055 -5.919 RESID 152 (S): CB 67.732 67.732 62.693 5.040 RESID 152 (S): H 8.552 8.552 7.543 1.009 RESID 153 (F): N 119.703 119.703 118.265 1.438 RESID 153 (F): HA 5.820 5.820 3.901 1.919 RESID 153 (F): C 175.155 175.155 177.436 -2.281 RESID 153 (F): CA 55.818 55.818 61.807 -5.989 RESID 153 (F): CB 42.465 42.465 38.714 3.751 RESID 153 (F): H 8.674 8.674 8.020 0.654 RESID 154 (V): N 123.707 123.707 117.136 6.571 RESID 154 (V): HA 4.269 4.269 3.722 0.547 RESID 154 (V): C 173.083 173.083 179.225 -6.142 RESID 154 (V): CA 61.253 61.253 65.225 -3.972 RESID 154 (V): CB 34.005 34.005 31.517 2.489 RESID 154 (V): H 9.116 9.116 7.817 1.299 RESID 155 (R): N 128.410 128.410 118.413 9.997 RESID 155 (R): HA 5.167 5.167 4.126 1.041 RESID 155 (R): C 175.835 175.835 177.549 -1.714 RESID 155 (R): CA 54.916 54.916 58.082 -3.166 RESID 155 (R): CB 33.520 33.520 30.922 2.598 RESID 155 (R): H 8.948 8.948 7.506 1.442 RESID 156 (F): N 126.351 126.351 117.210 9.141 RESID 156 (F): HA 5.368 5.368 4.367 1.001 RESID 156 (F): C 174.622 174.622 176.191 -1.569 RESID 156 (F): CA 58.181 58.181 55.512 2.669 RESID 156 (F): CB 42.691 42.691 38.317 4.374 RESID 156 (F): H 8.998 8.998 8.284 0.714 RESID 157 (N): N 115.957 115.957 119.465 -3.508 RESID 157 (N): HA 4.825 4.825 4.640 0.185 RESID 157 (N): C 174.833 174.833 174.848 -0.015 RESID 157 (N): CA 53.497 53.497 52.912 0.585 RESID 157 (N): H 8.613 8.613 7.778 0.835 RESID 158 (S): N 110.911 110.911 114.473 -3.562 RESID 158 (S): HA 5.095 5.095 4.468 0.627 RESID 158 (S): C 174.009 174.009 172.542 1.467 RESID 158 (S): CA 56.643 56.643 57.592 -0.949 RESID 158 (S): H 7.425 7.425 7.873 -0.448 RESID 159 (H): N 125.829 125.829 118.428 7.401 RESID 159 (H): HA 4.674 4.674 4.695 -0.021 RESID 159 (H): C 176.628 176.628 174.204 2.424 RESID 159 (H): CA 58.865 58.865 53.235 5.630 RESID 159 (H): CB 29.143 29.143 32.775 -3.632 RESID 159 (H): H 9.384 9.384 7.585 1.799 RESID 160 (E): N 119.198 119.198 124.277 -5.079 RESID 160 (E): HA 4.099 4.099 4.525 -0.426 RESID 160 (E): C 178.795 178.795 176.327 2.468 RESID 160 (E): CA 60.821 60.821 56.217 4.604 RESID 160 (E): CB 28.971 28.971 28.856 0.115 RESID 160 (E): H 9.151 9.151 8.872 0.279 RESID 161 (S): N 116.669 116.669 121.089 -4.420 RESID 161 (S): HA 4.276 4.276 4.836 -0.560 RESID 161 (S): C 174.409 174.409 173.732 0.677 RESID 161 (S): CA 62.872 62.872 56.655 6.217 RESID 161 (S): CB 62.689 62.689 63.940 -1.251 RESID 161 (S): H 7.947 7.947 8.067 -0.120 RESID 162 (A): N 121.401 121.401 129.145 -7.744 RESID 162 (A): HA 3.297 3.297 3.948 -0.651 RESID 162 (A): C 177.230 177.230 177.304 -0.074 RESID 162 (A): CA 54.381 54.381 52.141 2.240 RESID 162 (A): H 6.769 6.769 8.371 -1.602 RESID 163 (A): N 118.561 118.561 123.530 -4.969 RESID 163 (A): HA 3.406 3.406 4.536 -1.130 RESID 163 (A): C 179.076 179.076 176.233 2.843 RESID 163 (A): CA 54.714 54.714 52.116 2.598 RESID 163 (A): H 8.003 8.003 8.057 -0.054 RESID 164 (H): N 115.038 115.038 117.156 -2.118 RESID 164 (H): HA 4.272 4.272 5.005 -0.733 RESID 164 (H): C 176.999 176.999 172.578 4.421 RESID 164 (H): CA 59.748 59.748 54.144 5.604 RESID 164 (H): CB 28.498 28.498 33.507 -5.009 RESID 164 (H): H 8.303 8.303 7.739 0.564 RESID 165 (A): N 123.037 123.037 124.050 -1.013 RESID 165 (A): HA 2.316 2.316 4.023 -1.707 RESID 165 (A): C 178.376 178.376 177.202 1.174 RESID 165 (A): CA 54.563 54.563 51.155 3.408 RESID 165 (A): CB 19.127 19.127 19.076 0.051 RESID 165 (A): H 7.890 7.890 7.905 -0.015 RESID 166 (I): N 117.435 117.435 121.241 -3.806 RESID 166 (I): HA 3.160 3.160 5.078 -1.918 RESID 166 (I): C 177.722 177.722 174.734 2.988 RESID 166 (I): CA 66.140 66.140 58.759 7.381 RESID 166 (I): CB 37.889 37.889 40.160 -2.271 RESID 166 (I): H 7.759 7.759 8.816 -1.057 RESID 167 (V): N 114.054 114.054 119.056 -5.002 RESID 167 (V): HA 3.630 3.630 4.596 -0.966 RESID 167 (V): C 178.007 178.007 174.404 3.603 RESID 167 (V): CA 65.489 65.489 60.258 5.231 RESID 167 (V): CB 31.707 31.707 36.213 -4.506 RESID 167 (V): H 7.408 7.408 8.776 -1.368 RESID 168 (S): N 112.645 112.645 115.974 -3.329 RESID 168 (S): HA 4.383 4.383 5.423 -1.040 RESID 168 (S): C 175.166 175.166 173.806 1.360 RESID 168 (S): CA 61.415 61.415 56.035 5.380 RESID 168 (S): CB 64.516 64.516 66.113 -1.597 RESID 168 (S): H 7.730 7.730 8.505 -0.775 RESID 169 (V): N 118.129 118.129 121.591 -3.462 RESID 169 (V): HA 3.900 3.900 4.512 -0.612 RESID 169 (V): C 177.652 177.652 174.557 3.095 RESID 169 (V): CA 63.296 63.296 61.906 1.390 RESID 169 (V): CB 31.926 31.926 35.127 -3.201 RESID 169 (V): H 8.168 8.168 8.908 -0.740 RESID 170 (N): N 118.854 118.854 119.007 -0.153 RESID 170 (N): HA 4.169 4.169 5.149 -0.980 RESID 170 (N): C 175.748 175.748 174.180 1.568 RESID 170 (N): CA 57.522 57.522 51.171 6.351 RESID 170 (N): CB 39.753 39.753 39.348 0.405 RESID 170 (N): H 7.897 7.897 8.741 -0.844 RESID 171 (G): N 113.867 113.867 112.014 1.853 RESID 171 (G): C 174.545 174.545 174.748 -0.203 RESID 171 (G): CA 46.056 46.056 45.514 0.542 RESID 171 (G): H 8.602 8.602 8.498 0.104 RESID 172 (T): N 111.817 111.817 111.804 0.013 RESID 172 (T): HA 4.547 4.547 3.987 0.560 RESID 172 (T): C 172.112 172.112 173.979 -1.867 RESID 172 (T): CA 61.515 61.515 63.481 -1.966 RESID 172 (T): CB 71.115 71.115 67.382 3.733 RESID 172 (T): H 7.768 7.768 8.412 -0.644 RESID 173 (T): N 112.807 112.807 116.322 -3.515 RESID 173 (T): HA 5.081 5.081 2.872 2.209 RESID 173 (T): C 174.841 174.841 173.552 1.289 RESID 173 (T): CA 61.268 61.268 62.243 -0.975 RESID 173 (T): CB 69.584 69.584 68.977 0.607 RESID 173 (T): H 8.247 8.247 7.769 0.478 RESID 174 (I): N 127.076 127.076 126.883 0.193 RESID 174 (I): HA 4.194 4.194 4.457 -0.263 RESID 174 (I): C 175.154 175.154 174.366 0.788 RESID 174 (I): CA 60.814 60.814 58.122 2.692 RESID 174 (I): CB 39.913 39.913 38.326 1.587 RESID 174 (I): H 9.196 9.196 7.891 1.305 RESID 175 (E): HA 3.727 3.727 4.528 -0.801 RESID 175 (E): C 175.787 175.787 174.654 1.133 RESID 175 (E): CA 56.790 56.790 54.804 1.986 RESID 175 (E): CB 27.493 27.493 29.424 -1.931 RESID 176 (G): C 173.617 173.617 174.000 -0.383 RESID 176 (G): CA 45.057 45.057 44.604 0.453 RESID 177 (H): N 119.760 119.760 123.756 -3.996 RESID 177 (H): HA 4.918 4.918 4.819 0.099 RESID 177 (H): C 173.476 173.476 174.977 -1.501 RESID 177 (H): CA 54.169 54.169 54.291 -0.123 RESID 177 (H): CB 30.669 30.669 29.635 1.034 RESID 177 (H): H 7.997 7.997 8.498 -0.501 RESID 178 (V): HA 4.325 4.325 3.918 0.407 RESID 178 (V): C 177.293 177.293 175.500 1.793 RESID 178 (V): CA 63.310 63.310 62.698 0.612 RESID 178 (V): CB 31.144 31.144 31.994 -0.850 RESID 179 (V): N 122.767 122.767 115.089 7.678 RESID 179 (V): HA 5.100 5.100 3.962 1.138 RESID 179 (V): C 176.280 176.280 175.557 0.723 RESID 179 (V): CA 60.226 60.226 62.696 -2.470 RESID 179 (V): CB 33.839 33.839 31.355 2.484 RESID 179 (V): H 8.658 8.658 8.058 0.600 RESID 180 (K): N 122.543 122.543 123.051 -0.508 RESID 180 (K): HA 5.107 5.107 4.524 0.583 RESID 180 (K): C 175.889 175.889 176.019 -0.130 RESID 180 (K): CA 54.156 54.156 57.804 -3.648 RESID 180 (K): CB 35.255 35.255 32.060 3.195 RESID 180 (K): H 8.588 8.588 8.647 -0.059 RESID 181 (C): N 120.405 120.405 122.498 -2.093 RESID 181 (C): HA 6.024 6.024 4.792 1.232 RESID 181 (C): C 172.583 172.583 174.958 -2.375 RESID 181 (C): CA 56.002 56.002 59.436 -3.434 RESID 181 (C): CB 31.560 31.560 29.017 2.543 RESID 181 (C): H 9.202 9.202 8.373 0.829 RESID 182 (Y): N 118.589 118.589 121.836 -3.247 RESID 182 (Y): HA 4.546 4.546 4.770 -0.224 RESID 182 (Y): C 173.983 173.983 175.162 -1.179 RESID 182 (Y): CA 56.014 56.014 57.610 -1.596 RESID 182 (Y): CB 38.852 38.852 38.643 0.209 RESID 182 (Y): H 8.490 8.490 7.691 0.799 RESID 183 (W): N 120.355 120.355 119.850 0.505 RESID 183 (W): HA 4.638 4.638 3.891 0.747 RESID 183 (W): C 177.492 177.492 175.389 2.103 RESID 183 (W): CA 58.638 58.638 57.822 0.816 RESID 183 (W): CB 30.246 30.246 28.140 2.106 RESID 183 (W): H 7.784 7.784 7.424 0.360 RESID 184 (G): N 109.318 109.318 112.814 -3.496 RESID 184 (G): C 171.844 171.844 174.442 -2.598 RESID 184 (G): CA 44.710 44.710 46.290 -1.580 RESID 184 (G): H 9.058 9.058 8.536 0.522 RESID 185 (K): N 125.469 125.469 124.417 1.052 RESID 185 (K): HA 4.189 4.189 4.349 -0.160 RESID 185 (K): CA 57.779 57.779 57.188 0.591 RESID 185 (K): CB 33.931 33.931 33.442 0.489 RESID 185 (K): H 7.365 7.365 8.195 -0.830 N HA C CA CB H RESID 91 (S): 2.292 0.124 ----- -0.792 0.793 0.486 RESID 92 (T): -1.779 0.170 0.111 -0.748 0.811 -0.239 RESID 93 (Y): 2.406 0.075 1.494 0.315 -0.054 -0.301 RESID 94 (E): 2.953 -0.692 0.491 0.057 0.495 0.435 RESID 95 (S): -3.065 -0.162 1.575 2.316 -3.177 -0.031 RESID 96 (N): -2.241 -0.973 0.754 3.538 0.235 1.205 RESID 97 (T): -3.491 -0.389 1.637 0.841 -2.314 -1.225 RESID 98 (K): -5.499 -0.324 1.881 2.062 -1.708 -1.120 RESID 99 (Q): -5.374 -0.490 1.533 1.571 -0.597 0.171 RESID 100 (L): 0.581 -0.291 2.069 0.877 ----- -0.313 RESID 101 (S): 2.354 0.691 0.704 -2.651 2.654 0.573 RESID 102 (Y): 8.891 -0.679 -0.738 3.837 -1.163 1.562 RESID 103 (D): -2.961 -0.892 1.922 4.795 -0.163 -0.321 RESID 104 (E): ----- -0.102 2.490 0.645 0.064 ----- RESID 105 (V): 5.042 -0.295 5.003 4.209 1.283 -0.098 RESID 106 (V): -2.437 -0.427 0.138 4.856 2.371 0.941 RESID 107 (N): -8.746 -0.002 -1.539 2.285 -0.179 -0.958 RESID 108 (Q): -4.330 0.312 -2.948 -4.479 1.288 -1.229 RESID 109 (S): -4.660 0.062 -3.461 -6.042 2.489 -1.058 RESID 110 (S): 0.187 0.189 ----- -5.043 -0.293 0.503 RESID 111 (P): ----- -1.205 -3.205 -2.745 -0.119 ----- RESID 112 (S): -6.898 0.219 -2.238 -3.416 0.477 -0.545 RESID 113 (N): 5.701 0.011 -0.402 -1.657 -0.195 0.281 RESID 114 (C): 8.488 0.470 -2.900 -3.619 3.141 1.230 RESID 115 (T): 9.398 0.628 -3.417 -0.380 0.642 0.402 RESID 116 (V): 5.290 0.082 -0.930 -6.034 4.983 1.495 RESID 117 (Y): ----- 0.607 -3.459 -3.486 2.027 ----- RESID 118 (C): 9.878 0.778 -2.299 -3.975 -0.129 0.893 RESID 119 (G): 11.880 ----- 0.246 -2.007 ----- 0.814 RESID 120 (G): -4.736 ----- 0.805 0.784 ----- -1.574 RESID 121 (V): -3.156 -0.524 -0.949 -1.036 -4.986 -0.367 RESID 122 (T): -7.446 -0.809 -0.418 0.159 -2.077 -2.496 RESID 123 (S): 0.766 0.080 1.622 -0.445 -1.111 -0.490 RESID 124 (G): -2.547 ----- 1.936 1.052 ----- 0.137 RESID 125 (L): -1.372 -0.713 1.274 3.019 -4.049 -1.139 RESID 126 (T): -2.469 0.095 0.582 -1.705 1.508 -1.963 RESID 127 (E): -6.125 -0.581 3.045 3.699 0.809 0.471 RESID 128 (Q): -6.961 -0.744 3.421 6.220 -3.347 0.798 RESID 129 (L): -2.790 -0.079 2.824 2.127 -0.950 -0.422 RESID 130 (M): -4.827 0.267 1.719 -0.706 5.271 -1.022 RESID 131 (R): 2.548 -0.565 1.277 3.079 -1.648 0.745 RESID 132 (Q): 5.281 -0.283 0.564 2.885 -1.296 -0.102 RESID 133 (T): -3.121 -0.195 1.128 4.062 ----- -0.459 RESID 134 (F): -6.299 0.311 0.267 5.879 0.115 0.947 RESID 135 (S): -1.143 0.351 ----- 3.249 -0.429 0.071 RESID 136 (P): ----- -0.212 -0.305 2.081 -0.259 ----- RESID 137 (F): -5.964 0.027 1.013 1.160 ----- -1.020 RESID 138 (G): 1.489 ----- -1.684 2.709 ----- 0.564 RESID 139 (Q): 1.879 -0.513 2.767 -0.129 ----- 0.102 RESID 140 (I): 10.791 -1.516 2.271 1.292 -4.820 -0.265 RESID 141 (M): 5.176 -0.107 1.710 -0.265 -3.433 -0.030 RESID 142 (E): -7.990 -1.015 -2.958 0.860 2.854 -1.667 RESID 143 (I): 0.360 -0.166 -2.714 -0.771 1.514 -0.642 RESID 144 (R): 4.127 0.400 0.432 -4.142 1.318 0.060 RESID 145 (V): 3.128 0.118 -2.331 -0.962 -0.054 1.055 RESID 146 (F): -4.071 0.734 ----- -8.055 -1.590 -0.184 RESID 147 (P): ----- 0.026 0.087 0.831 0.518 ----- RESID 148 (D): -5.280 0.386 -0.772 -1.702 -1.517 1.200 RESID 149 (K): -2.692 2.056 -0.401 -4.269 3.246 -0.221 RESID 150 (G): -0.286 ----- -4.191 -1.122 ----- 0.623 RESID 151 (Y): -5.727 1.861 -5.764 -6.219 4.176 -0.690 RESID 152 (S): -2.443 0.948 -3.954 -5.919 5.040 1.009 RESID 153 (F): 1.438 1.919 -2.281 -5.989 3.751 0.654 RESID 154 (V): 6.571 0.547 -6.142 -3.972 2.489 1.299 RESID 155 (R): 9.997 1.041 -1.714 -3.166 2.598 1.442 RESID 156 (F): 9.141 1.001 -1.569 2.669 4.374 0.714 RESID 157 (N): -3.508 0.185 -0.015 0.585 ----- 0.835 RESID 158 (S): -3.562 0.627 1.467 -0.949 ----- -0.448 RESID 159 (H): 7.401 -0.021 2.424 5.630 -3.632 1.799 RESID 160 (E): -5.079 -0.426 2.468 4.604 0.115 0.279 RESID 161 (S): -4.420 -0.560 0.677 6.217 -1.251 -0.120 RESID 162 (A): -7.744 -0.651 -0.074 2.240 ----- -1.602 RESID 163 (A): -4.969 -1.130 2.843 2.598 ----- -0.054 RESID 164 (H): -2.118 -0.733 4.421 5.604 -5.009 0.564 RESID 165 (A): -1.013 -1.707 1.174 3.408 0.051 -0.015 RESID 166 (I): -3.806 -1.918 2.988 7.381 -2.271 -1.057 RESID 167 (V): -5.002 -0.966 3.603 5.231 -4.506 -1.368 RESID 168 (S): -3.329 -1.040 1.360 5.380 -1.597 -0.775 RESID 169 (V): -3.462 -0.612 3.095 1.390 -3.201 -0.740 RESID 170 (N): -0.153 -0.980 1.568 6.351 0.405 -0.844 RESID 171 (G): 1.853 ----- -0.203 0.542 ----- 0.104 RESID 172 (T): 0.013 0.560 -1.867 -1.966 3.733 -0.644 RESID 173 (T): -3.515 2.209 1.289 -0.975 0.607 0.478 RESID 174 (I): 0.193 -0.263 0.788 2.692 1.587 1.305 RESID 175 (E): ----- -0.801 1.133 1.986 -1.931 ----- RESID 176 (G): ----- ----- -0.383 0.453 ----- ----- RESID 177 (H): -3.996 0.099 -1.501 -0.123 1.034 -0.501 RESID 178 (V): ----- 0.407 1.793 0.612 -0.850 ----- RESID 179 (V): 7.678 1.138 0.723 -2.470 2.484 0.600 RESID 180 (K): -0.508 0.583 -0.130 -3.648 3.195 -0.059 RESID 181 (C): -2.093 1.232 -2.375 -3.434 2.543 0.829 RESID 182 (Y): -3.247 -0.224 -1.179 -1.596 0.209 0.799 RESID 183 (W): 0.505 0.747 2.103 0.816 2.106 0.360 RESID 184 (G): -3.496 ----- -2.598 -1.580 ----- 0.522 RESID 185 (K): 1.052 -0.160 ----- 0.591 0.489 -0.830 DATA CS_STAT_INFO N RMS: 4.949 ppm Count: 88 Average Difference: 0.531 +/- 4.948 ppm DATA CS_STAT_INFO HA RMS: 0.744 ppm Count: 104 Average Difference: 0.059 +/- 0.745 ppm DATA CS_STAT_INFO C RMS: 2.210 ppm Count: 91 Average Difference: -0.111 +/- 2.220 ppm DATA CS_STAT_INFO CA RMS: 3.354 ppm Count: 96 Average Difference: -0.291 +/- 3.359 ppm DATA CS_STAT_INFO CB RMS: 2.392 ppm Count: 80 Average Difference: -0.202 +/- 2.399 ppm DATA CS_STAT_INFO HN RMS: 0.875 ppm Count: 88 Average Difference: -0.002 +/- 0.880 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 123.264 -1.777 RESID 90 (K): HA 4.287 4.287 4.498 -0.211 RESID 90 (K): C 176.659 176.659 175.942 0.717 RESID 90 (K): CA 56.379 56.379 55.999 0.380 RESID 90 (K): CB 33.029 33.029 33.678 -0.649 RESID 90 (K): H 8.419 8.419 8.216 0.203 RESID 91 (S): N 116.987 116.987 117.256 -0.269 RESID 91 (S): HA 4.499 4.499 4.059 0.440 RESID 91 (S): CA 58.118 58.118 60.364 -2.246 RESID 91 (S): CB 63.917 63.917 62.790 1.127 RESID 91 (S): H 8.377 8.377 8.707 -0.330 RESID 92 (T): N 115.637 115.637 111.900 3.737 RESID 92 (T): HA 4.301 4.301 4.633 -0.332 RESID 92 (T): C 174.252 174.252 173.137 1.115 RESID 92 (T): CA 62.008 62.008 60.979 1.029 RESID 92 (T): CB 69.664 69.664 70.829 -1.165 RESID 92 (T): H 8.157 8.157 7.689 0.468 RESID 93 (Y): N 121.749 121.749 119.609 2.140 RESID 93 (Y): HA 4.565 4.565 4.086 0.479 RESID 93 (Y): C 175.709 175.709 173.852 1.857 RESID 93 (Y): CA 57.989 57.989 59.124 -1.135 RESID 93 (Y): CB 38.725 38.725 39.187 -0.462 RESID 93 (Y): H 8.135 8.135 8.455 -0.320 RESID 94 (E): N 122.518 122.518 115.726 6.792 RESID 94 (E): HA 4.274 4.274 5.295 -1.021 RESID 94 (E): C 176.145 176.145 175.024 1.121 RESID 94 (E): CA 56.408 56.408 54.924 1.484 RESID 94 (E): CB 30.467 30.467 32.520 -2.053 RESID 94 (E): H 8.227 8.227 7.351 0.876 RESID 95 (S): N 116.709 116.709 117.476 -0.767 RESID 95 (S): HA 4.415 4.415 4.518 -0.103 RESID 95 (S): C 174.420 174.420 172.101 2.319 RESID 95 (S): CA 58.355 58.355 56.660 1.695 RESID 95 (S): CB 63.834 63.834 67.109 -3.275 RESID 95 (S): H 8.284 8.284 8.743 -0.459 RESID 96 (N): N 120.886 120.886 123.603 -2.717 RESID 96 (N): HA 4.800 4.800 5.368 -0.568 RESID 96 (N): C 175.387 175.387 174.371 1.016 RESID 96 (N): CA 53.381 53.381 51.693 1.688 RESID 96 (N): CB 38.754 38.754 40.429 -1.675 RESID 96 (N): H 8.502 8.502 8.193 0.309 RESID 97 (T): N 114.308 114.308 115.338 -1.030 RESID 97 (T): HA 4.325 4.325 4.511 -0.186 RESID 97 (T): C 174.335 174.335 172.377 1.958 RESID 97 (T): CA 62.018 62.018 60.752 1.266 RESID 97 (T): CB 69.721 69.721 72.397 -2.676 RESID 97 (T): H 8.113 8.113 8.893 -0.780 RESID 98 (K): N 123.883 123.883 129.198 -5.315 RESID 98 (K): HA 4.323 4.323 4.939 -0.616 RESID 98 (K): C 176.184 176.184 174.259 1.925 RESID 98 (K): CA 56.296 56.296 54.442 1.854 RESID 98 (K): CB 32.962 32.962 35.654 -2.692 RESID 98 (K): H 8.251 8.251 8.382 -0.131 RESID 99 (Q): N 122.619 122.619 127.365 -4.746 RESID 99 (Q): HA 4.360 4.360 4.979 -0.619 RESID 99 (Q): C 175.905 175.905 174.798 1.107 RESID 99 (Q): CA 55.630 55.630 53.891 1.739 RESID 99 (Q): CB 29.624 29.624 30.747 -1.123 RESID 99 (Q): H 8.386 8.386 8.546 -0.160 RESID 100 (L): N 124.410 124.410 122.728 1.682 RESID 100 (L): HA 4.468 4.468 4.893 -0.425 RESID 100 (L): C 176.570 176.570 174.505 2.065 RESID 100 (L): CA 54.811 54.811 53.980 0.831 RESID 100 (L): H 8.459 8.459 8.819 -0.360 RESID 101 (S): N 116.072 116.072 114.105 1.967 RESID 101 (S): HA 4.737 4.737 4.066 0.671 RESID 101 (S): C 175.146 175.146 172.772 2.374 RESID 101 (S): CA 56.621 56.621 59.011 -2.390 RESID 101 (S): CB 65.176 65.176 62.328 2.849 RESID 101 (S): H 8.642 8.642 8.270 0.372 RESID 102 (Y): N 126.261 126.261 118.376 7.885 RESID 102 (Y): HA 3.782 3.782 4.606 -0.824 RESID 102 (Y): C 175.344 175.344 176.378 -1.034 RESID 102 (Y): CA 62.804 62.804 57.968 4.836 RESID 102 (Y): CB 38.239 38.239 39.116 -0.877 RESID 102 (Y): H 9.316 9.316 7.365 1.951 RESID 103 (D): N 116.143 116.143 124.655 -8.512 RESID 103 (D): HA 4.118 4.118 4.796 -0.678 RESID 103 (D): C 177.732 177.732 176.272 1.460 RESID 103 (D): CA 57.134 57.134 52.512 4.622 RESID 103 (D): CB 40.534 40.534 40.397 0.137 RESID 103 (D): H 8.406 8.406 8.735 -0.329 RESID 104 (E): HA 4.184 4.184 4.192 -0.008 RESID 104 (E): C 178.809 178.809 176.765 2.044 RESID 104 (E): CA 58.529 58.529 58.364 0.165 RESID 104 (E): CB 30.218 30.218 29.865 0.353 RESID 105 (V): N 120.479 120.479 116.914 3.565 RESID 105 (V): HA 3.847 3.847 4.008 -0.161 RESID 105 (V): C 180.157 180.157 175.745 4.412 RESID 105 (V): CA 66.246 66.246 62.534 3.712 RESID 105 (V): CB 32.381 32.381 30.810 1.571 RESID 105 (V): H 8.226 8.226 8.452 -0.226 RESID 106 (V): N 119.497 119.497 122.854 -3.357 RESID 106 (V): HA 3.763 3.763 4.254 -0.491 RESID 106 (V): C 176.053 176.053 175.770 0.283 RESID 106 (V): CA 65.425 65.425 60.510 4.915 RESID 106 (V): CB 31.277 31.277 28.482 2.795 RESID 106 (V): H 8.895 8.895 7.781 1.114 RESID 107 (N): N 116.913 116.913 124.558 -7.645 RESID 107 (N): HA 5.089 5.089 5.085 0.004 RESID 107 (N): C 175.311 175.311 176.886 -1.575 RESID 107 (N): CA 53.506 53.506 50.968 2.538 RESID 107 (N): CB 39.807 39.807 39.858 -0.050 RESID 107 (N): H 7.095 7.095 8.093 -0.998 RESID 108 (Q): N 118.556 118.556 123.881 -5.325 RESID 108 (Q): HA 4.280 4.280 3.962 0.318 RESID 108 (Q): C 174.809 174.809 177.498 -2.689 RESID 108 (Q): CA 56.581 56.581 60.790 -4.209 RESID 108 (Q): CB 29.734 29.734 28.602 1.132 RESID 108 (Q): H 7.659 7.659 8.834 -1.175 RESID 109 (S): N 109.897 109.897 114.971 -5.074 RESID 109 (S): HA 4.193 4.193 4.147 0.046 RESID 109 (S): C 172.760 172.760 176.351 -3.591 RESID 109 (S): CA 55.580 55.580 61.403 -5.823 RESID 109 (S): CB 64.828 64.828 62.449 2.379 RESID 109 (S): H 7.150 7.150 8.164 -1.014 RESID 110 (S): N 115.895 115.895 115.765 0.130 RESID 110 (S): HA 4.505 4.505 4.335 0.170 RESID 110 (S): CA 56.188 56.188 61.372 -5.184 RESID 110 (S): CB 63.205 63.205 63.317 -0.112 RESID 110 (S): H 8.067 8.067 7.636 0.431 RESID 111 (P): HA 2.847 2.847 3.949 -1.102 RESID 111 (P): C 176.144 176.144 179.256 -3.112 RESID 111 (P): CA 64.145 64.145 67.111 -2.966 RESID 111 (P): CB 31.318 31.318 31.384 -0.065 RESID 112 (S): N 108.152 108.152 114.964 -6.812 RESID 112 (S): HA 4.290 4.290 4.016 0.274 RESID 112 (S): C 174.889 174.889 177.104 -2.215 RESID 112 (S): CA 58.426 58.426 61.778 -3.352 RESID 112 (S): CB 63.343 63.343 62.888 0.455 RESID 112 (S): H 7.385 7.385 7.970 -0.585 RESID 113 (N): N 122.412 122.412 116.613 5.799 RESID 113 (N): HA 4.691 4.691 4.678 0.013 RESID 113 (N): C 176.514 176.514 176.818 -0.304 RESID 113 (N): CA 53.757 53.757 55.400 -1.643 RESID 113 (N): CB 37.703 37.703 37.898 -0.195 RESID 113 (N): H 8.050 8.050 7.961 0.089 RESID 114 (C): N 125.846 125.846 117.369 8.477 RESID 114 (C): HA 4.924 4.924 4.448 0.476 RESID 114 (C): C 174.176 174.176 176.667 -2.491 RESID 114 (C): CA 58.017 58.017 61.503 -3.486 RESID 114 (C): CB 31.107 31.107 28.042 3.065 RESID 114 (C): H 9.583 9.583 8.287 1.296 RESID 115 (T): N 120.417 120.417 110.785 9.632 RESID 115 (T): HA 5.135 5.135 4.435 0.700 RESID 115 (T): C 172.689 172.689 175.873 -3.184 RESID 115 (T): CA 63.582 63.582 63.576 0.006 RESID 115 (T): CB 69.700 69.700 68.893 0.807 RESID 115 (T): H 8.876 8.876 8.339 0.537 RESID 116 (V): N 126.183 126.183 120.718 5.465 RESID 116 (V): HA 4.267 4.267 4.272 -0.005 RESID 116 (V): C 174.423 174.423 175.368 -0.945 RESID 116 (V): CA 60.660 60.660 65.965 -5.305 RESID 116 (V): CB 34.283 34.283 29.339 4.944 RESID 116 (V): H 9.360 9.360 7.801 1.559 RESID 117 (Y): HA 4.942 4.942 4.494 0.448 RESID 117 (Y): C 173.666 173.666 175.437 -1.771 RESID 117 (Y): CA 56.629 56.629 59.408 -2.780 RESID 117 (Y): CB 39.879 39.879 38.363 1.516 RESID 118 (C): N 127.771 127.771 118.238 9.533 RESID 118 (C): HA 5.217 5.217 4.460 0.757 RESID 118 (C): C 173.164 173.164 173.381 -0.217 RESID 118 (C): CA 56.883 56.883 59.681 -2.798 RESID 118 (C): CB 28.497 28.497 30.190 -1.693 RESID 118 (C): H 8.399 8.399 7.663 0.736 RESID 119 (G): N 116.310 116.310 104.682 11.628 RESID 119 (G): C 172.772 172.772 172.132 0.640 RESID 119 (G): CA 43.474 43.474 45.155 -1.681 RESID 119 (G): H 9.383 9.383 8.348 1.035 RESID 120 (G): N 105.295 105.295 108.617 -3.322 RESID 120 (G): C 175.178 175.178 173.914 1.264 RESID 120 (G): CA 44.575 44.575 44.455 0.120 RESID 120 (G): H 8.098 8.098 9.447 -1.349 RESID 121 (V): N 122.520 122.520 123.966 -1.446 RESID 121 (V): HA 3.716 3.716 4.032 -0.316 RESID 121 (V): C 175.090 175.090 175.645 -0.555 RESID 121 (V): CA 60.729 60.729 61.333 -0.604 RESID 121 (V): CB 28.700 28.700 33.331 -4.631 RESID 121 (V): H 8.235 8.235 8.464 -0.229 RESID 122 (T): N 113.335 113.335 119.877 -6.542 RESID 122 (T): HA 3.784 3.784 4.478 -0.694 RESID 122 (T): C 173.764 173.764 174.182 -0.418 RESID 122 (T): CA 63.643 63.643 63.633 0.010 RESID 122 (T): CB 68.030 68.030 70.433 -2.403 RESID 122 (T): H 6.669 6.669 9.091 -2.422 RESID 123 (S): N 114.241 114.241 113.280 0.961 RESID 123 (S): HA 4.616 4.616 4.523 0.093 RESID 123 (S): C 173.441 173.441 171.793 1.648 RESID 123 (S): CA 57.942 57.942 58.392 -0.450 RESID 123 (S): CB 65.215 65.215 66.323 -1.108 RESID 123 (S): H 7.098 7.098 7.524 -0.426 RESID 124 (G): N 106.902 106.902 109.334 -2.432 RESID 124 (G): C 174.210 174.210 172.333 1.877 RESID 124 (G): CA 45.578 45.578 44.448 1.130 RESID 124 (G): H 8.590 8.590 8.441 0.149 RESID 125 (L): N 119.146 119.146 119.923 -0.777 RESID 125 (L): HA 3.969 3.969 4.638 -0.669 RESID 125 (L): C 175.331 175.331 173.873 1.458 RESID 125 (L): CA 56.925 56.925 53.788 3.138 RESID 125 (L): CB 40.935 40.935 45.050 -4.115 RESID 125 (L): H 8.039 8.039 9.105 -1.066 RESID 126 (T): N 114.805 114.805 116.965 -2.160 RESID 126 (T): HA 4.634 4.634 5.031 -0.397 RESID 126 (T): C 174.370 174.370 174.362 0.008 RESID 126 (T): CA 58.680 58.680 60.047 -1.367 RESID 126 (T): CB 73.251 73.251 71.731 1.520 RESID 126 (T): H 6.730 6.730 8.778 -2.048 RESID 127 (E): N 122.658 122.658 129.033 -6.375 RESID 127 (E): HA 3.642 3.642 4.329 -0.687 RESID 127 (E): C 178.016 178.016 175.492 2.524 RESID 127 (E): CA 60.383 60.383 56.535 3.848 RESID 127 (E): CB 28.979 28.979 28.384 0.595 RESID 127 (E): H 9.373 9.373 8.888 0.485 RESID 128 (Q): N 119.097 119.097 126.244 -7.147 RESID 128 (Q): HA 3.998 3.998 4.806 -0.808 RESID 128 (Q): C 177.841 177.841 174.841 3.000 RESID 128 (Q): CA 59.199 59.199 53.317 5.882 RESID 128 (Q): CB 27.581 27.581 30.780 -3.199 RESID 128 (Q): H 8.631 8.631 7.983 0.648 RESID 129 (L): N 121.528 121.528 122.595 -1.067 RESID 129 (L): HA 4.229 4.229 4.478 -0.249 RESID 129 (L): C 181.196 181.196 177.914 3.282 RESID 129 (L): CA 57.562 57.562 54.287 3.275 RESID 129 (L): CB 42.574 42.574 43.653 -1.079 RESID 129 (L): H 8.201 8.201 8.582 -0.381 RESID 130 (M): N 118.544 118.544 123.485 -4.941 RESID 130 (M): HA 4.594 4.594 4.353 0.241 RESID 130 (M): C 177.882 177.882 176.274 1.608 RESID 130 (M): CA 57.276 57.276 57.970 -0.694 RESID 130 (M): CB 36.491 36.491 31.126 5.365 RESID 130 (M): H 7.666 7.666 8.834 -1.168 RESID 131 (R): N 123.117 123.117 120.540 2.577 RESID 131 (R): HA 3.795 3.795 4.381 -0.586 RESID 131 (R): C 179.170 179.170 177.865 1.305 RESID 131 (R): CA 60.727 60.727 57.629 3.098 RESID 131 (R): CB 29.440 29.440 31.166 -1.726 RESID 131 (R): H 8.995 8.995 8.255 0.740 RESID 132 (Q): N 119.482 119.482 114.114 5.368 RESID 132 (Q): HA 4.084 4.084 4.387 -0.303 RESID 132 (Q): C 177.996 177.996 177.485 0.511 RESID 132 (Q): CA 58.744 58.744 55.864 2.880 RESID 132 (Q): CB 28.682 28.682 29.989 -1.307 RESID 132 (Q): H 8.700 8.700 8.819 -0.119 RESID 133 (T): N 113.839 113.839 116.692 -2.853 RESID 133 (T): HA 3.760 3.760 3.995 -0.235 RESID 133 (T): C 174.783 174.783 173.493 1.290 RESID 133 (T): CA 66.475 66.475 62.416 4.059 RESID 133 (T): H 7.747 7.747 8.468 -0.721 RESID 134 (F): N 113.872 113.872 119.222 -5.350 RESID 134 (F): HA 5.145 5.145 4.720 0.425 RESID 134 (F): C 176.018 176.018 175.956 0.062 RESID 134 (F): CA 61.427 61.427 55.849 5.578 RESID 134 (F): CB 40.207 40.207 40.586 -0.379 RESID 134 (F): H 8.290 8.290 7.271 1.019 RESID 135 (S): N 118.855 118.855 117.422 1.433 RESID 135 (S): HA 4.617 4.617 4.315 0.302 RESID 135 (S): CA 62.910 62.910 59.938 2.973 RESID 135 (S): CB 62.881 62.881 63.318 -0.437 RESID 135 (S): H 8.443 8.443 8.376 0.067 RESID 136 (P): HA 4.167 4.167 4.341 -0.174 RESID 136 (P): C 177.396 177.396 177.905 -0.509 RESID 136 (P): CA 65.260 65.260 63.645 1.615 RESID 136 (P): CB 31.453 31.453 32.383 -0.930 RESID 137 (F): N 111.037 111.037 116.941 -5.904 RESID 137 (F): HA 4.294 4.294 4.422 -0.128 RESID 137 (F): C 175.425 175.425 174.776 0.649 RESID 137 (F): CA 59.062 59.062 57.438 1.624 RESID 137 (F): H 7.457 7.457 7.646 -0.189 RESID 138 (G): N 106.014 106.014 110.244 -4.230 RESID 138 (G): C 170.556 170.556 173.635 -3.079 RESID 138 (G): CA 45.007 45.007 43.844 1.163 RESID 138 (G): H 7.704 7.704 7.229 0.475 RESID 139 (Q): N 119.012 119.012 119.368 -0.356 RESID 139 (Q): HA 4.332 4.332 5.163 -0.831 RESID 139 (Q): C 175.168 175.168 172.848 2.320 RESID 139 (Q): CA 55.901 55.901 54.557 1.343 RESID 139 (Q): H 8.458 8.458 8.651 -0.193 RESID 140 (I): N 127.533 127.533 122.541 4.992 RESID 140 (I): HA 3.659 3.659 5.111 -1.452 RESID 140 (I): C 176.469 176.469 173.238 3.231 RESID 140 (I): CA 61.785 61.785 60.140 1.645 RESID 140 (I): CB 38.591 38.591 42.564 -3.973 RESID 140 (I): H 8.684 8.684 8.998 -0.314 RESID 141 (M): N 125.804 125.804 124.344 1.460 RESID 141 (M): HA 4.707 4.707 4.906 -0.199 RESID 141 (M): C 176.718 176.718 174.168 2.550 RESID 141 (M): CA 54.065 54.065 53.297 0.768 RESID 141 (M): CB 31.967 31.967 36.457 -4.490 RESID 141 (M): H 9.451 9.451 8.741 0.711 RESID 142 (E): N 118.735 118.735 125.610 -6.875 RESID 142 (E): HA 4.390 4.390 5.402 -1.012 RESID 142 (E): C 173.084 173.084 175.945 -2.861 RESID 142 (E): CA 56.207 56.207 55.455 0.752 RESID 142 (E): CB 33.127 33.127 31.296 1.831 RESID 142 (E): H 7.431 7.431 8.979 -1.548 RESID 143 (I): N 125.550 125.550 124.529 1.021 RESID 143 (I): HA 4.685 4.685 4.848 -0.163 RESID 143 (I): C 174.534 174.534 176.969 -2.435 RESID 143 (I): CA 60.617 60.617 60.885 -0.268 RESID 143 (I): CB 41.337 41.337 40.113 1.224 RESID 143 (I): H 8.688 8.688 9.331 -0.643 RESID 144 (R): N 126.173 126.173 120.055 6.118 RESID 144 (R): HA 4.700 4.700 4.429 0.271 RESID 144 (R): C 175.488 175.488 174.419 1.069 RESID 144 (R): CA 54.184 54.184 57.611 -3.428 RESID 144 (R): CB 33.211 33.211 32.349 0.862 RESID 144 (R): H 8.804 8.804 8.591 0.213 RESID 145 (V): N 118.486 118.486 114.937 3.549 RESID 145 (V): HA 4.412 4.412 3.970 0.442 RESID 145 (V): C 173.632 173.632 175.891 -2.259 RESID 145 (V): CA 60.061 60.061 60.990 -0.930 RESID 145 (V): CB 34.491 34.491 34.084 0.407 RESID 145 (V): H 8.681 8.681 7.326 1.355 RESID 146 (F): N 120.302 120.302 122.723 -2.421 RESID 146 (F): HA 4.851 4.851 3.497 1.354 RESID 146 (F): CA 54.599 54.599 61.038 -6.439 RESID 146 (F): CB 37.341 37.341 38.112 -0.771 RESID 146 (F): H 8.016 8.016 7.971 0.045 RESID 147 (P): HA 4.114 4.114 4.237 -0.123 RESID 147 (P): C 178.002 178.002 178.573 -0.571 RESID 147 (P): CA 65.967 65.967 63.518 2.449 RESID 147 (P): CB 31.929 31.929 30.846 1.083 RESID 148 (D): N 115.029 115.029 122.371 -7.342 RESID 148 (D): HA 4.421 4.421 4.206 0.215 RESID 148 (D): C 176.722 176.722 177.615 -0.893 RESID 148 (D): CA 55.640 55.640 57.015 -1.375 RESID 148 (D): CB 39.178 39.178 40.304 -1.127 RESID 148 (D): H 8.949 8.949 8.106 0.843 RESID 149 (K): N 116.658 116.658 119.221 -2.563 RESID 149 (K): HA 4.572 4.572 2.476 2.096 RESID 149 (K): C 177.412 177.412 177.940 -0.528 RESID 149 (K): CA 54.909 54.909 59.046 -4.137 RESID 149 (K): CB 34.907 34.907 31.975 2.932 RESID 149 (K): H 7.351 7.351 7.360 -0.009 RESID 150 (G): N 107.403 107.403 107.024 0.379 RESID 150 (G): C 172.439 172.439 177.016 -4.577 RESID 150 (G): CA 46.678 46.678 48.215 -1.537 RESID 150 (G): H 7.867 7.867 7.938 -0.071 RESID 151 (Y): N 113.234 113.234 119.634 -6.400 RESID 151 (Y): HA 5.819 5.819 4.376 1.443 RESID 151 (Y): C 171.953 171.953 177.671 -5.718 RESID 151 (Y): CA 54.342 54.342 60.688 -6.346 RESID 151 (Y): CB 42.260 42.260 38.438 3.822 RESID 151 (Y): H 7.047 7.047 8.175 -1.128 RESID 152 (S): N 113.381 113.381 116.217 -2.836 RESID 152 (S): HA 5.188 5.188 4.212 0.976 RESID 152 (S): C 172.548 172.548 176.763 -4.215 RESID 152 (S): CA 55.136 55.136 61.232 -6.096 RESID 152 (S): CB 67.732 67.732 62.467 5.265 RESID 152 (S): H 8.552 8.552 7.753 0.799 RESID 153 (F): N 119.703 119.703 117.647 2.056 RESID 153 (F): HA 5.820 5.820 3.821 1.999 RESID 153 (F): C 175.155 175.155 177.772 -2.617 RESID 153 (F): CA 55.818 55.818 61.909 -6.091 RESID 153 (F): CB 42.465 42.465 38.179 4.286 RESID 153 (F): H 8.674 8.674 7.958 0.716 RESID 154 (V): N 123.707 123.707 117.865 5.842 RESID 154 (V): HA 4.269 4.269 3.728 0.541 RESID 154 (V): C 173.083 173.083 178.925 -5.842 RESID 154 (V): CA 61.253 61.253 64.821 -3.568 RESID 154 (V): CB 34.005 34.005 30.797 3.208 RESID 154 (V): H 9.116 9.116 7.427 1.689 RESID 155 (R): N 128.410 128.410 120.354 8.056 RESID 155 (R): HA 5.167 5.167 4.007 1.160 RESID 155 (R): C 175.835 175.835 177.812 -1.977 RESID 155 (R): CA 54.916 54.916 58.501 -3.585 RESID 155 (R): CB 33.520 33.520 30.114 3.406 RESID 155 (R): H 8.948 8.948 8.021 0.927 RESID 156 (F): N 126.351 126.351 116.578 9.773 RESID 156 (F): HA 5.368 5.368 4.529 0.839 RESID 156 (F): C 174.622 174.622 176.338 -1.716 RESID 156 (F): CA 58.181 58.181 55.669 2.512 RESID 156 (F): CB 42.691 42.691 38.308 4.383 RESID 156 (F): H 8.998 8.998 7.860 1.138 RESID 157 (N): N 115.957 115.957 118.942 -2.985 RESID 157 (N): HA 4.825 4.825 4.629 0.196 RESID 157 (N): C 174.833 174.833 175.064 -0.231 RESID 157 (N): CA 53.497 53.497 53.114 0.383 RESID 157 (N): H 8.613 8.613 7.638 0.975 RESID 158 (S): N 110.911 110.911 116.522 -5.611 RESID 158 (S): HA 5.095 5.095 4.341 0.754 RESID 158 (S): C 174.009 174.009 172.881 1.128 RESID 158 (S): CA 56.643 56.643 57.602 -0.959 RESID 158 (S): H 7.425 7.425 8.217 -0.792 RESID 159 (H): N 125.829 125.829 118.238 7.591 RESID 159 (H): HA 4.674 4.674 4.725 -0.051 RESID 159 (H): C 176.628 176.628 174.580 2.048 RESID 159 (H): CA 58.865 58.865 53.633 5.232 RESID 159 (H): CB 29.143 29.143 32.236 -3.093 RESID 159 (H): H 9.384 9.384 7.355 2.029 RESID 160 (E): N 119.198 119.198 123.625 -4.427 RESID 160 (E): HA 4.099 4.099 4.353 -0.254 RESID 160 (E): C 178.795 178.795 175.585 3.210 RESID 160 (E): CA 60.821 60.821 56.838 3.983 RESID 160 (E): CB 28.971 28.971 28.991 -0.020 RESID 160 (E): H 9.151 9.151 8.875 0.276 RESID 161 (S): N 116.669 116.669 120.256 -3.587 RESID 161 (S): HA 4.276 4.276 4.748 -0.472 RESID 161 (S): C 174.409 174.409 174.938 -0.529 RESID 161 (S): CA 62.872 62.872 56.679 6.193 RESID 161 (S): CB 62.689 62.689 65.180 -2.491 RESID 161 (S): H 7.947 7.947 7.866 0.081 RESID 162 (A): N 121.401 121.401 127.908 -6.507 RESID 162 (A): HA 3.297 3.297 3.838 -0.541 RESID 162 (A): C 177.230 177.230 177.533 -0.303 RESID 162 (A): CA 54.381 54.381 52.958 1.423 RESID 162 (A): H 6.769 6.769 8.482 -1.713 RESID 163 (A): N 118.561 118.561 124.622 -6.061 RESID 163 (A): HA 3.406 3.406 4.604 -1.198 RESID 163 (A): C 179.076 179.076 176.002 3.074 RESID 163 (A): CA 54.714 54.714 51.859 2.855 RESID 163 (A): H 8.003 8.003 9.047 -1.044 RESID 164 (H): N 115.038 115.038 118.639 -3.601 RESID 164 (H): HA 4.272 4.272 5.113 -0.841 RESID 164 (H): C 176.999 176.999 172.983 4.016 RESID 164 (H): CA 59.748 59.748 55.234 4.514 RESID 164 (H): CB 28.498 28.498 32.919 -4.421 RESID 164 (H): H 8.303 8.303 8.005 0.298 RESID 165 (A): N 123.037 123.037 125.147 -2.110 RESID 165 (A): HA 2.316 2.316 3.910 -1.594 RESID 165 (A): C 178.376 178.376 176.975 1.401 RESID 165 (A): CA 54.563 54.563 52.445 2.118 RESID 165 (A): CB 19.127 19.127 18.365 0.762 RESID 165 (A): H 7.890 7.890 7.850 0.040 RESID 166 (I): N 117.435 117.435 120.770 -3.335 RESID 166 (I): HA 3.160 3.160 5.246 -2.086 RESID 166 (I): C 177.722 177.722 174.630 3.092 RESID 166 (I): CA 66.140 66.140 58.342 7.798 RESID 166 (I): CB 37.889 37.889 40.884 -2.995 RESID 166 (I): H 7.759 7.759 7.917 -0.158 RESID 167 (V): N 114.054 114.054 118.904 -4.850 RESID 167 (V): HA 3.630 3.630 4.621 -0.991 RESID 167 (V): C 178.007 178.007 174.839 3.168 RESID 167 (V): CA 65.489 65.489 59.916 5.573 RESID 167 (V): CB 31.707 31.707 35.981 -4.274 RESID 167 (V): H 7.408 7.408 8.787 -1.379 RESID 168 (S): N 112.645 112.645 116.552 -3.907 RESID 168 (S): HA 4.383 4.383 5.021 -0.638 RESID 168 (S): C 175.166 175.166 173.433 1.733 RESID 168 (S): CA 61.415 61.415 56.438 4.977 RESID 168 (S): CB 64.516 64.516 65.425 -0.909 RESID 168 (S): H 7.730 7.730 8.500 -0.770 RESID 169 (V): N 118.129 118.129 121.835 -3.706 RESID 169 (V): HA 3.900 3.900 4.502 -0.602 RESID 169 (V): C 177.652 177.652 174.576 3.076 RESID 169 (V): CA 63.296 63.296 61.181 2.115 RESID 169 (V): CB 31.926 31.926 35.494 -3.568 RESID 169 (V): H 8.168 8.168 8.974 -0.806 RESID 170 (N): N 118.854 118.854 120.256 -1.402 RESID 170 (N): HA 4.169 4.169 4.892 -0.723 RESID 170 (N): C 175.748 175.748 175.364 0.384 RESID 170 (N): CA 57.522 57.522 53.697 3.825 RESID 170 (N): CB 39.753 39.753 38.985 0.768 RESID 170 (N): H 7.897 7.897 9.173 -1.276 RESID 171 (G): N 113.867 113.867 113.308 0.559 RESID 171 (G): C 174.545 174.545 173.573 0.972 RESID 171 (G): CA 46.056 46.056 44.288 1.768 RESID 171 (G): H 8.602 8.602 8.651 -0.049 RESID 172 (T): N 111.817 111.817 114.267 -2.450 RESID 172 (T): HA 4.547 4.547 4.103 0.444 RESID 172 (T): C 172.112 172.112 174.799 -2.687 RESID 172 (T): CA 61.515 61.515 61.954 -0.439 RESID 172 (T): CB 71.115 71.115 69.839 1.276 RESID 172 (T): H 7.768 7.768 7.873 -0.105 RESID 173 (T): N 112.807 112.807 121.558 -8.751 RESID 173 (T): HA 5.081 5.081 4.466 0.615 RESID 173 (T): C 174.841 174.841 173.835 1.006 RESID 173 (T): CA 61.268 61.268 62.197 -0.929 RESID 173 (T): CB 69.584 69.584 68.632 0.952 RESID 173 (T): H 8.247 8.247 8.158 0.089 RESID 174 (I): N 127.076 127.076 126.595 0.481 RESID 174 (I): HA 4.194 4.194 4.789 -0.595 RESID 174 (I): C 175.154 175.154 174.553 0.601 RESID 174 (I): CA 60.814 60.814 57.740 3.074 RESID 174 (I): CB 39.913 39.913 38.758 1.155 RESID 174 (I): H 9.196 9.196 8.135 1.061 RESID 175 (E): HA 3.727 3.727 4.776 -1.049 RESID 175 (E): C 175.787 175.787 174.436 1.351 RESID 175 (E): CA 56.790 56.790 55.014 1.776 RESID 175 (E): CB 27.493 27.493 29.366 -1.873 RESID 176 (G): C 173.617 173.617 173.336 0.281 RESID 176 (G): CA 45.057 45.057 44.858 0.199 RESID 177 (H): N 119.760 119.760 122.391 -2.631 RESID 177 (H): HA 4.918 4.918 4.795 0.123 RESID 177 (H): C 173.476 173.476 174.447 -0.971 RESID 177 (H): CA 54.169 54.169 54.173 -0.004 RESID 177 (H): CB 30.669 30.669 30.172 0.496 RESID 177 (H): H 7.997 7.997 8.280 -0.283 RESID 178 (V): HA 4.325 4.325 4.224 0.101 RESID 178 (V): C 177.293 177.293 174.816 2.477 RESID 178 (V): CA 63.310 63.310 62.012 1.298 RESID 178 (V): CB 31.144 31.144 32.004 -0.860 RESID 179 (V): N 122.767 122.767 121.206 1.561 RESID 179 (V): HA 5.100 5.100 4.269 0.831 RESID 179 (V): C 176.280 176.280 175.586 0.694 RESID 179 (V): CA 60.226 60.226 60.983 -0.756 RESID 179 (V): CB 33.839 33.839 31.768 2.071 RESID 179 (V): H 8.658 8.658 7.797 0.861 RESID 180 (K): N 122.543 122.543 128.385 -5.842 RESID 180 (K): HA 5.107 5.107 4.108 0.999 RESID 180 (K): C 175.889 175.889 177.104 -1.215 RESID 180 (K): CA 54.156 54.156 56.807 -2.651 RESID 180 (K): CB 35.255 35.255 33.131 2.124 RESID 180 (K): H 8.588 8.588 8.582 0.006 RESID 181 (C): N 120.405 120.405 123.232 -2.827 RESID 181 (C): HA 6.024 6.024 4.177 1.847 RESID 181 (C): C 172.583 172.583 176.232 -3.649 RESID 181 (C): CA 56.002 56.002 62.681 -6.679 RESID 181 (C): CB 31.560 31.560 27.984 3.576 RESID 181 (C): H 9.202 9.202 8.557 0.645 RESID 182 (Y): N 118.589 118.589 115.445 3.144 RESID 182 (Y): HA 4.546 4.546 4.621 -0.075 RESID 182 (Y): C 173.983 173.983 174.853 -0.870 RESID 182 (Y): CA 56.014 56.014 56.782 -0.768 RESID 182 (Y): CB 38.852 38.852 37.985 0.867 RESID 182 (Y): H 8.490 8.490 8.052 0.438 RESID 183 (W): N 120.355 120.355 123.773 -3.418 RESID 183 (W): HA 4.638 4.638 4.424 0.214 RESID 183 (W): C 177.492 177.492 175.908 1.584 RESID 183 (W): CA 58.638 58.638 57.437 1.201 RESID 183 (W): CB 30.246 30.246 27.613 2.633 RESID 183 (W): H 7.784 7.784 7.878 -0.094 RESID 184 (G): N 109.318 109.318 111.308 -1.990 RESID 184 (G): C 171.844 171.844 173.535 -1.691 RESID 184 (G): CA 44.710 44.710 45.557 -0.847 RESID 184 (G): H 9.058 9.058 8.292 0.766 RESID 185 (K): N 125.469 125.469 121.618 3.851 RESID 185 (K): HA 4.189 4.189 4.554 -0.365 RESID 185 (K): CA 57.779 57.779 56.172 1.607 RESID 185 (K): CB 33.931 33.931 33.934 -0.003 RESID 185 (K): H 7.365 7.365 7.520 -0.155 N HA C CA CB H RESID 91 (S): -0.269 0.440 ----- -2.246 1.127 -0.330 RESID 92 (T): 3.737 -0.332 1.115 1.029 -1.165 0.468 RESID 93 (Y): 2.140 0.479 1.857 -1.135 -0.462 -0.320 RESID 94 (E): 6.792 -1.021 1.121 1.484 -2.053 0.876 RESID 95 (S): -0.767 -0.103 2.319 1.695 -3.275 -0.459 RESID 96 (N): -2.717 -0.568 1.016 1.688 -1.675 0.309 RESID 97 (T): -1.030 -0.186 1.958 1.266 -2.676 -0.780 RESID 98 (K): -5.315 -0.616 1.925 1.854 -2.692 -0.131 RESID 99 (Q): -4.746 -0.619 1.107 1.739 -1.123 -0.160 RESID 100 (L): 1.682 -0.425 2.065 0.831 ----- -0.360 RESID 101 (S): 1.967 0.671 2.374 -2.390 2.849 0.372 RESID 102 (Y): 7.885 -0.824 -1.034 4.836 -0.877 1.951 RESID 103 (D): -8.512 -0.678 1.460 4.622 0.137 -0.329 RESID 104 (E): ----- -0.008 2.044 0.165 0.353 ----- RESID 105 (V): 3.565 -0.161 4.412 3.712 1.571 -0.226 RESID 106 (V): -3.357 -0.491 0.283 4.915 2.795 1.114 RESID 107 (N): -7.645 0.004 -1.575 2.538 -0.050 -0.998 RESID 108 (Q): -5.325 0.318 -2.689 -4.209 1.132 -1.175 RESID 109 (S): -5.074 0.046 -3.591 -5.823 2.379 -1.014 RESID 110 (S): 0.130 0.170 ----- -5.184 -0.112 0.431 RESID 111 (P): ----- -1.102 -3.112 -2.966 -0.065 ----- RESID 112 (S): -6.812 0.274 -2.215 -3.352 0.455 -0.585 RESID 113 (N): 5.799 0.013 -0.304 -1.643 -0.195 0.089 RESID 114 (C): 8.477 0.476 -2.491 -3.486 3.065 1.296 RESID 115 (T): 9.632 0.700 -3.184 0.006 0.807 0.537 RESID 116 (V): 5.465 -0.005 -0.945 -5.305 4.944 1.559 RESID 117 (Y): ----- 0.448 -1.771 -2.780 1.516 ----- RESID 118 (C): 9.533 0.757 -0.217 -2.798 -1.693 0.736 RESID 119 (G): 11.628 ----- 0.640 -1.681 ----- 1.035 RESID 120 (G): -3.322 ----- 1.264 0.120 ----- -1.349 RESID 121 (V): -1.446 -0.316 -0.555 -0.604 -4.631 -0.229 RESID 122 (T): -6.542 -0.694 -0.418 0.010 -2.403 -2.422 RESID 123 (S): 0.961 0.093 1.648 -0.450 -1.108 -0.426 RESID 124 (G): -2.432 ----- 1.877 1.130 ----- 0.149 RESID 125 (L): -0.777 -0.669 1.458 3.138 -4.115 -1.066 RESID 126 (T): -2.160 -0.397 0.008 -1.367 1.520 -2.048 RESID 127 (E): -6.375 -0.687 2.524 3.848 0.595 0.485 RESID 128 (Q): -7.147 -0.808 3.000 5.882 -3.199 0.648 RESID 129 (L): -1.067 -0.249 3.282 3.275 -1.079 -0.381 RESID 130 (M): -4.941 0.241 1.608 -0.694 5.365 -1.168 RESID 131 (R): 2.577 -0.586 1.305 3.098 -1.726 0.740 RESID 132 (Q): 5.368 -0.303 0.511 2.880 -1.307 -0.119 RESID 133 (T): -2.853 -0.235 1.290 4.059 ----- -0.721 RESID 134 (F): -5.350 0.425 0.062 5.578 -0.379 1.019 RESID 135 (S): 1.433 0.302 ----- 2.973 -0.437 0.067 RESID 136 (P): ----- -0.174 -0.509 1.615 -0.930 ----- RESID 137 (F): -5.904 -0.128 0.649 1.624 ----- -0.189 RESID 138 (G): -4.230 ----- -3.079 1.163 ----- 0.475 RESID 139 (Q): -0.356 -0.831 2.320 1.343 ----- -0.193 RESID 140 (I): 4.992 -1.452 3.231 1.645 -3.973 -0.314 RESID 141 (M): 1.460 -0.199 2.550 0.768 -4.490 0.711 RESID 142 (E): -6.875 -1.012 -2.861 0.752 1.831 -1.548 RESID 143 (I): 1.021 -0.163 -2.435 -0.268 1.224 -0.643 RESID 144 (R): 6.118 0.271 1.069 -3.428 0.862 0.213 RESID 145 (V): 3.549 0.442 -2.259 -0.930 0.407 1.355 RESID 146 (F): -2.421 1.354 ----- -6.439 -0.771 0.045 RESID 147 (P): ----- -0.123 -0.571 2.449 1.083 ----- RESID 148 (D): -7.342 0.215 -0.893 -1.375 -1.127 0.843 RESID 149 (K): -2.563 2.096 -0.528 -4.137 2.932 -0.009 RESID 150 (G): 0.379 ----- -4.577 -1.537 ----- -0.071 RESID 151 (Y): -6.400 1.443 -5.718 -6.346 3.822 -1.128 RESID 152 (S): -2.836 0.976 -4.215 -6.096 5.265 0.799 RESID 153 (F): 2.056 1.999 -2.617 -6.091 4.286 0.716 RESID 154 (V): 5.842 0.541 -5.842 -3.568 3.208 1.689 RESID 155 (R): 8.056 1.160 -1.977 -3.585 3.406 0.927 RESID 156 (F): 9.773 0.839 -1.716 2.512 4.383 1.138 RESID 157 (N): -2.985 0.196 -0.231 0.383 ----- 0.975 RESID 158 (S): -5.611 0.754 1.128 -0.959 ----- -0.792 RESID 159 (H): 7.591 -0.051 2.048 5.232 -3.093 2.029 RESID 160 (E): -4.427 -0.254 3.210 3.983 -0.020 0.276 RESID 161 (S): -3.587 -0.472 -0.529 6.193 -2.491 0.081 RESID 162 (A): -6.507 -0.541 -0.303 1.423 ----- -1.713 RESID 163 (A): -6.061 -1.198 3.074 2.855 ----- -1.044 RESID 164 (H): -3.601 -0.841 4.016 4.514 -4.421 0.298 RESID 165 (A): -2.110 -1.594 1.401 2.118 0.762 0.040 RESID 166 (I): -3.335 -2.086 3.092 7.798 -2.995 -0.158 RESID 167 (V): -4.850 -0.991 3.168 5.573 -4.274 -1.379 RESID 168 (S): -3.907 -0.638 1.733 4.977 -0.909 -0.770 RESID 169 (V): -3.706 -0.602 3.076 2.115 -3.568 -0.806 RESID 170 (N): -1.402 -0.723 0.384 3.825 0.768 -1.276 RESID 171 (G): 0.559 ----- 0.972 1.768 ----- -0.049 RESID 172 (T): -2.450 0.444 -2.687 -0.439 1.276 -0.105 RESID 173 (T): -8.751 0.615 1.006 -0.929 0.952 0.089 RESID 174 (I): 0.481 -0.595 0.601 3.074 1.155 1.061 RESID 175 (E): ----- -1.049 1.351 1.776 -1.873 ----- RESID 176 (G): ----- ----- 0.281 0.199 ----- ----- RESID 177 (H): -2.631 0.123 -0.971 -0.004 0.496 -0.283 RESID 178 (V): ----- 0.101 2.477 1.298 -0.860 ----- RESID 179 (V): 1.561 0.831 0.694 -0.756 2.071 0.861 RESID 180 (K): -5.842 0.999 -1.215 -2.651 2.124 0.006 RESID 181 (C): -2.827 1.847 -3.649 -6.679 3.576 0.645 RESID 182 (Y): 3.144 -0.075 -0.870 -0.768 0.867 0.438 RESID 183 (W): -3.418 0.214 1.584 1.201 2.633 -0.094 RESID 184 (G): -1.990 ----- -1.691 -0.847 ----- 0.766 RESID 185 (K): 3.851 -0.365 ----- 1.607 -0.003 -0.155 DATA CS_STAT_INFO N RMS: 4.915 ppm Count: 88 Average Difference: 0.767 +/- 4.883 ppm DATA CS_STAT_INFO HA RMS: 0.733 ppm Count: 104 Average Difference: 0.086 +/- 0.731 ppm DATA CS_STAT_INFO C RMS: 2.221 ppm Count: 91 Average Difference: -0.168 +/- 2.227 ppm DATA CS_STAT_INFO CA RMS: 3.223 ppm Count: 96 Average Difference: -0.402 +/- 3.215 ppm DATA CS_STAT_INFO CB RMS: 2.416 ppm Count: 80 Average Difference: -0.063 +/- 2.430 ppm DATA CS_STAT_INFO HN RMS: 0.871 ppm Count: 88 Average Difference: -0.012 +/- 0.876 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 121.941 -0.454 RESID 90 (K): HA 4.287 4.287 4.815 -0.528 RESID 90 (K): C 176.659 176.659 176.645 0.014 RESID 90 (K): CA 56.379 56.379 58.272 -1.893 RESID 90 (K): CB 33.029 33.029 32.824 0.205 RESID 90 (K): H 8.419 8.419 8.516 -0.097 RESID 91 (S): N 116.987 116.987 112.096 4.891 RESID 91 (S): HA 4.499 4.499 4.618 -0.119 RESID 91 (S): CA 58.118 58.118 57.311 0.807 RESID 91 (S): CB 63.917 63.917 63.052 0.865 RESID 91 (S): H 8.377 8.377 7.695 0.682 RESID 92 (T): N 115.637 115.637 115.549 0.088 RESID 92 (T): HA 4.301 4.301 4.208 0.093 RESID 92 (T): C 174.252 174.252 172.986 1.266 RESID 92 (T): CA 62.008 62.008 62.534 -0.526 RESID 92 (T): CB 69.664 69.664 68.792 0.872 RESID 92 (T): H 8.157 8.157 8.390 -0.233 RESID 93 (Y): N 121.749 121.749 121.564 0.185 RESID 93 (Y): HA 4.565 4.565 4.418 0.147 RESID 93 (Y): C 175.709 175.709 175.211 0.498 RESID 93 (Y): CA 57.989 57.989 58.206 -0.217 RESID 93 (Y): CB 38.725 38.725 38.673 0.052 RESID 93 (Y): H 8.135 8.135 8.541 -0.406 RESID 94 (E): N 122.518 122.518 118.578 3.940 RESID 94 (E): HA 4.274 4.274 4.399 -0.125 RESID 94 (E): C 176.145 176.145 175.215 0.930 RESID 94 (E): CA 56.408 56.408 56.382 0.026 RESID 94 (E): CB 30.467 30.467 31.553 -1.086 RESID 94 (E): H 8.227 8.227 7.732 0.495 RESID 95 (S): N 116.709 116.709 116.113 0.596 RESID 95 (S): HA 4.415 4.415 4.491 -0.076 RESID 95 (S): C 174.420 174.420 172.868 1.552 RESID 95 (S): CA 58.355 58.355 57.946 0.409 RESID 95 (S): CB 63.834 63.834 65.204 -1.370 RESID 95 (S): H 8.284 8.284 8.918 -0.634 RESID 96 (N): N 120.886 120.886 125.399 -4.513 RESID 96 (N): HA 4.800 4.800 6.026 -1.226 RESID 96 (N): C 175.387 175.387 174.841 0.546 RESID 96 (N): CA 53.381 53.381 50.809 2.571 RESID 96 (N): CB 38.754 38.754 41.283 -2.529 RESID 96 (N): H 8.502 8.502 8.174 0.328 RESID 97 (T): N 114.308 114.308 115.241 -0.933 RESID 97 (T): HA 4.325 4.325 4.676 -0.351 RESID 97 (T): C 174.335 174.335 173.195 1.140 RESID 97 (T): CA 62.018 62.018 60.942 1.076 RESID 97 (T): CB 69.721 69.721 71.681 -1.960 RESID 97 (T): H 8.113 8.113 9.280 -1.167 RESID 98 (K): N 123.883 123.883 129.152 -5.269 RESID 98 (K): HA 4.323 4.323 4.677 -0.354 RESID 98 (K): C 176.184 176.184 174.540 1.644 RESID 98 (K): CA 56.296 56.296 54.334 1.962 RESID 98 (K): CB 32.962 32.962 34.707 -1.745 RESID 98 (K): H 8.251 8.251 8.205 0.046 RESID 99 (Q): N 122.619 122.619 126.983 -4.364 RESID 99 (Q): HA 4.360 4.360 4.687 -0.327 RESID 99 (Q): C 175.905 175.905 174.117 1.788 RESID 99 (Q): CA 55.630 55.630 54.115 1.515 RESID 99 (Q): CB 29.624 29.624 30.194 -0.570 RESID 99 (Q): H 8.386 8.386 8.329 0.057 RESID 100 (L): N 124.410 124.410 123.257 1.153 RESID 100 (L): HA 4.468 4.468 4.908 -0.440 RESID 100 (L): C 176.570 176.570 174.746 1.824 RESID 100 (L): CA 54.811 54.811 53.728 1.083 RESID 100 (L): H 8.459 8.459 8.993 -0.534 RESID 101 (S): N 116.072 116.072 112.223 3.849 RESID 101 (S): HA 4.737 4.737 3.964 0.773 RESID 101 (S): C 175.146 175.146 174.287 0.859 RESID 101 (S): CA 56.621 56.621 59.557 -2.937 RESID 101 (S): CB 65.176 65.176 61.487 3.689 RESID 101 (S): H 8.642 8.642 8.123 0.519 RESID 102 (Y): N 126.261 126.261 119.259 7.002 RESID 102 (Y): HA 3.782 3.782 4.403 -0.621 RESID 102 (Y): C 175.344 175.344 175.808 -0.464 RESID 102 (Y): CA 62.804 62.804 58.947 3.857 RESID 102 (Y): CB 38.239 38.239 38.591 -0.352 RESID 102 (Y): H 9.316 9.316 7.679 1.637 RESID 103 (D): N 116.143 116.143 125.736 -9.593 RESID 103 (D): HA 4.118 4.118 4.799 -0.681 RESID 103 (D): C 177.732 177.732 176.012 1.720 RESID 103 (D): CA 57.134 57.134 51.972 5.162 RESID 103 (D): CB 40.534 40.534 40.528 0.006 RESID 103 (D): H 8.406 8.406 8.547 -0.141 RESID 104 (E): HA 4.184 4.184 4.489 -0.305 RESID 104 (E): C 178.809 178.809 177.777 1.032 RESID 104 (E): CA 58.529 58.529 58.161 0.368 RESID 104 (E): CB 30.218 30.218 30.094 0.124 RESID 105 (V): N 120.479 120.479 116.787 3.692 RESID 105 (V): HA 3.847 3.847 3.937 -0.090 RESID 105 (V): C 180.157 180.157 175.949 4.208 RESID 105 (V): CA 66.246 66.246 63.455 2.791 RESID 105 (V): CB 32.381 32.381 31.866 0.515 RESID 105 (V): H 8.226 8.226 8.193 0.033 RESID 106 (V): N 119.497 119.497 117.699 1.798 RESID 106 (V): HA 3.763 3.763 4.319 -0.556 RESID 106 (V): C 176.053 176.053 175.719 0.334 RESID 106 (V): CA 65.425 65.425 60.889 4.536 RESID 106 (V): CB 31.277 31.277 32.788 -1.512 RESID 106 (V): H 8.895 8.895 7.856 1.039 RESID 107 (N): N 116.913 116.913 120.489 -3.576 RESID 107 (N): HA 5.089 5.089 5.028 0.061 RESID 107 (N): C 175.311 175.311 176.495 -1.184 RESID 107 (N): CA 53.506 53.506 49.730 3.776 RESID 107 (N): CB 39.807 39.807 40.371 -0.564 RESID 107 (N): H 7.095 7.095 8.230 -1.135 RESID 108 (Q): N 118.556 118.556 123.040 -4.484 RESID 108 (Q): HA 4.280 4.280 3.982 0.298 RESID 108 (Q): C 174.809 174.809 177.407 -2.598 RESID 108 (Q): CA 56.581 56.581 60.818 -4.237 RESID 108 (Q): CB 29.734 29.734 28.473 1.261 RESID 108 (Q): H 7.659 7.659 8.819 -1.160 RESID 109 (S): N 109.897 109.897 115.020 -5.123 RESID 109 (S): HA 4.193 4.193 4.125 0.068 RESID 109 (S): C 172.760 172.760 176.412 -3.652 RESID 109 (S): CA 55.580 55.580 61.378 -5.798 RESID 109 (S): CB 64.828 64.828 62.236 2.592 RESID 109 (S): H 7.150 7.150 8.214 -1.064 RESID 110 (S): N 115.895 115.895 115.542 0.353 RESID 110 (S): HA 4.505 4.505 4.303 0.202 RESID 110 (S): CA 56.188 56.188 61.313 -5.125 RESID 110 (S): CB 63.205 63.205 63.210 -0.005 RESID 110 (S): H 8.067 8.067 7.394 0.673 RESID 111 (P): HA 2.847 2.847 3.975 -1.128 RESID 111 (P): C 176.144 176.144 179.225 -3.081 RESID 111 (P): CA 64.145 64.145 67.076 -2.931 RESID 111 (P): CB 31.318 31.318 31.367 -0.049 RESID 112 (S): N 108.152 108.152 114.857 -6.705 RESID 112 (S): HA 4.290 4.290 4.018 0.272 RESID 112 (S): C 174.889 174.889 177.132 -2.243 RESID 112 (S): CA 58.426 58.426 61.792 -3.366 RESID 112 (S): CB 63.343 63.343 62.837 0.506 RESID 112 (S): H 7.385 7.385 7.992 -0.607 RESID 113 (N): N 122.412 122.412 116.606 5.806 RESID 113 (N): HA 4.691 4.691 4.650 0.041 RESID 113 (N): C 176.514 176.514 176.811 -0.297 RESID 113 (N): CA 53.757 53.757 55.391 -1.634 RESID 113 (N): CB 37.703 37.703 37.879 -0.176 RESID 113 (N): H 8.050 8.050 7.763 0.287 RESID 114 (C): N 125.846 125.846 117.753 8.093 RESID 114 (C): HA 4.924 4.924 4.247 0.677 RESID 114 (C): C 174.176 174.176 176.786 -2.610 RESID 114 (C): CA 58.017 58.017 61.620 -3.603 RESID 114 (C): CB 31.107 31.107 28.241 2.866 RESID 114 (C): H 9.583 9.583 8.237 1.346 RESID 115 (T): N 120.417 120.417 110.895 9.522 RESID 115 (T): HA 5.135 5.135 4.597 0.538 RESID 115 (T): C 172.689 172.689 175.862 -3.173 RESID 115 (T): CA 63.582 63.582 63.681 -0.099 RESID 115 (T): CB 69.700 69.700 68.853 0.847 RESID 115 (T): H 8.876 8.876 8.670 0.206 RESID 116 (V): N 126.183 126.183 120.748 5.435 RESID 116 (V): HA 4.267 4.267 4.229 0.038 RESID 116 (V): C 174.423 174.423 175.221 -0.798 RESID 116 (V): CA 60.660 60.660 66.519 -5.859 RESID 116 (V): CB 34.283 34.283 29.335 4.948 RESID 116 (V): H 9.360 9.360 7.897 1.463 RESID 117 (Y): HA 4.942 4.942 4.351 0.591 RESID 117 (Y): C 173.666 173.666 177.370 -3.704 RESID 117 (Y): CA 56.629 56.629 60.108 -3.479 RESID 117 (Y): CB 39.879 39.879 37.801 2.078 RESID 118 (C): N 127.771 127.771 118.410 9.361 RESID 118 (C): HA 5.217 5.217 4.423 0.794 RESID 118 (C): C 173.164 173.164 175.303 -2.139 RESID 118 (C): CA 56.883 56.883 60.117 -3.235 RESID 118 (C): CB 28.497 28.497 28.072 0.425 RESID 118 (C): H 8.399 8.399 7.313 1.086 RESID 119 (G): N 116.310 116.310 104.553 11.757 RESID 119 (G): C 172.772 172.772 172.644 0.128 RESID 119 (G): CA 43.474 43.474 45.343 -1.869 RESID 119 (G): H 9.383 9.383 8.452 0.931 RESID 120 (G): N 105.295 105.295 111.604 -6.309 RESID 120 (G): C 175.178 175.178 174.464 0.714 RESID 120 (G): CA 44.575 44.575 44.259 0.316 RESID 120 (G): H 8.098 8.098 9.124 -1.026 RESID 121 (V): N 122.520 122.520 125.608 -3.088 RESID 121 (V): HA 3.716 3.716 4.184 -0.468 RESID 121 (V): C 175.090 175.090 176.247 -1.157 RESID 121 (V): CA 60.729 60.729 61.928 -1.199 RESID 121 (V): CB 28.700 28.700 33.235 -4.535 RESID 121 (V): H 8.235 8.235 8.534 -0.299 RESID 122 (T): N 113.335 113.335 121.034 -7.699 RESID 122 (T): HA 3.784 3.784 4.494 -0.710 RESID 122 (T): C 173.764 173.764 174.217 -0.453 RESID 122 (T): CA 63.643 63.643 63.538 0.105 RESID 122 (T): CB 68.030 68.030 69.949 -1.919 RESID 122 (T): H 6.669 6.669 9.107 -2.438 RESID 123 (S): N 114.241 114.241 113.447 0.794 RESID 123 (S): HA 4.616 4.616 4.485 0.131 RESID 123 (S): C 173.441 173.441 171.735 1.706 RESID 123 (S): CA 57.942 57.942 58.290 -0.348 RESID 123 (S): CB 65.215 65.215 66.178 -0.963 RESID 123 (S): H 7.098 7.098 7.526 -0.428 RESID 124 (G): N 106.902 106.902 108.884 -1.982 RESID 124 (G): C 174.210 174.210 172.198 2.012 RESID 124 (G): CA 45.578 45.578 44.520 1.058 RESID 124 (G): H 8.590 8.590 8.417 0.173 RESID 125 (L): N 119.146 119.146 120.068 -0.922 RESID 125 (L): HA 3.969 3.969 4.619 -0.650 RESID 125 (L): C 175.331 175.331 173.967 1.364 RESID 125 (L): CA 56.925 56.925 54.016 2.909 RESID 125 (L): CB 40.935 40.935 44.989 -4.054 RESID 125 (L): H 8.039 8.039 9.150 -1.111 RESID 126 (T): N 114.805 114.805 116.551 -1.746 RESID 126 (T): HA 4.634 4.634 4.444 0.190 RESID 126 (T): C 174.370 174.370 173.716 0.654 RESID 126 (T): CA 58.680 58.680 59.689 -1.009 RESID 126 (T): CB 73.251 73.251 71.851 1.400 RESID 126 (T): H 6.730 6.730 8.071 -1.341 RESID 127 (E): N 122.658 122.658 127.504 -4.846 RESID 127 (E): HA 3.642 3.642 4.166 -0.524 RESID 127 (E): C 178.016 178.016 174.894 3.122 RESID 127 (E): CA 60.383 60.383 56.611 3.772 RESID 127 (E): CB 28.979 28.979 28.417 0.562 RESID 127 (E): H 9.373 9.373 8.505 0.868 RESID 128 (Q): N 119.097 119.097 126.048 -6.951 RESID 128 (Q): HA 3.998 3.998 4.790 -0.792 RESID 128 (Q): C 177.841 177.841 174.258 3.583 RESID 128 (Q): CA 59.199 59.199 52.944 6.255 RESID 128 (Q): CB 27.581 27.581 31.548 -3.967 RESID 128 (Q): H 8.631 8.631 7.859 0.772 RESID 129 (L): N 121.528 121.528 122.436 -0.908 RESID 129 (L): HA 4.229 4.229 4.316 -0.087 RESID 129 (L): C 181.196 181.196 177.473 3.723 RESID 129 (L): CA 57.562 57.562 55.199 2.363 RESID 129 (L): CB 42.574 42.574 43.038 -0.464 RESID 129 (L): H 8.201 8.201 8.627 -0.426 RESID 130 (M): N 118.544 118.544 125.152 -6.608 RESID 130 (M): HA 4.594 4.594 4.248 0.346 RESID 130 (M): C 177.882 177.882 176.902 0.980 RESID 130 (M): CA 57.276 57.276 57.062 0.214 RESID 130 (M): CB 36.491 36.491 31.185 5.306 RESID 130 (M): H 7.666 7.666 8.814 -1.148 RESID 131 (R): N 123.117 123.117 119.344 3.773 RESID 131 (R): HA 3.795 3.795 4.354 -0.559 RESID 131 (R): C 179.170 179.170 177.658 1.512 RESID 131 (R): CA 60.727 60.727 57.868 2.859 RESID 131 (R): CB 29.440 29.440 30.949 -1.509 RESID 131 (R): H 8.995 8.995 8.109 0.886 RESID 132 (Q): N 119.482 119.482 113.972 5.510 RESID 132 (Q): HA 4.084 4.084 4.432 -0.348 RESID 132 (Q): C 177.996 177.996 177.332 0.664 RESID 132 (Q): CA 58.744 58.744 55.954 2.790 RESID 132 (Q): CB 28.682 28.682 29.889 -1.207 RESID 132 (Q): H 8.700 8.700 8.869 -0.169 RESID 133 (T): N 113.839 113.839 116.936 -3.097 RESID 133 (T): HA 3.760 3.760 3.917 -0.157 RESID 133 (T): C 174.783 174.783 173.685 1.098 RESID 133 (T): CA 66.475 66.475 62.721 3.753 RESID 133 (T): H 7.747 7.747 8.311 -0.564 RESID 134 (F): N 113.872 113.872 119.637 -5.765 RESID 134 (F): HA 5.145 5.145 4.960 0.185 RESID 134 (F): C 176.018 176.018 175.795 0.223 RESID 134 (F): CA 61.427 61.427 55.649 5.778 RESID 134 (F): CB 40.207 40.207 40.558 -0.351 RESID 134 (F): H 8.290 8.290 7.339 0.951 RESID 135 (S): N 118.855 118.855 120.132 -1.277 RESID 135 (S): HA 4.617 4.617 4.170 0.447 RESID 135 (S): CA 62.910 62.910 60.337 2.572 RESID 135 (S): CB 62.881 62.881 63.275 -0.394 RESID 135 (S): H 8.443 8.443 8.512 -0.069 RESID 136 (P): HA 4.167 4.167 4.371 -0.204 RESID 136 (P): C 177.396 177.396 177.825 -0.429 RESID 136 (P): CA 65.260 65.260 63.228 2.032 RESID 136 (P): CB 31.453 31.453 31.759 -0.306 RESID 137 (F): N 111.037 111.037 117.681 -6.644 RESID 137 (F): HA 4.294 4.294 4.581 -0.287 RESID 137 (F): C 175.425 175.425 174.035 1.390 RESID 137 (F): CA 59.062 59.062 58.111 0.951 RESID 137 (F): H 7.457 7.457 8.254 -0.797 RESID 138 (G): N 106.014 106.014 105.926 0.088 RESID 138 (G): C 170.556 170.556 172.011 -1.455 RESID 138 (G): CA 45.007 45.007 42.498 2.509 RESID 138 (G): H 7.704 7.704 7.194 0.510 RESID 139 (Q): N 119.012 119.012 117.140 1.872 RESID 139 (Q): HA 4.332 4.332 4.855 -0.523 RESID 139 (Q): C 175.168 175.168 172.292 2.876 RESID 139 (Q): CA 55.901 55.901 55.444 0.457 RESID 139 (Q): H 8.458 8.458 8.297 0.161 RESID 140 (I): N 127.533 127.533 116.729 10.804 RESID 140 (I): HA 3.659 3.659 5.239 -1.580 RESID 140 (I): C 176.469 176.469 174.361 2.108 RESID 140 (I): CA 61.785 61.785 60.102 1.683 RESID 140 (I): CB 38.591 38.591 43.067 -4.476 RESID 140 (I): H 8.684 8.684 8.953 -0.269 RESID 141 (M): N 125.804 125.804 119.826 5.978 RESID 141 (M): HA 4.707 4.707 4.676 0.031 RESID 141 (M): C 176.718 176.718 174.444 2.274 RESID 141 (M): CA 54.065 54.065 53.913 0.152 RESID 141 (M): CB 31.967 31.967 35.680 -3.713 RESID 141 (M): H 9.451 9.451 9.277 0.174 RESID 142 (E): N 118.735 118.735 125.259 -6.524 RESID 142 (E): HA 4.390 4.390 5.598 -1.208 RESID 142 (E): C 173.084 173.084 175.609 -2.525 RESID 142 (E): CA 56.207 56.207 54.389 1.818 RESID 142 (E): CB 33.127 33.127 30.691 2.436 RESID 142 (E): H 7.431 7.431 8.960 -1.529 RESID 143 (I): N 125.550 125.550 126.779 -1.229 RESID 143 (I): HA 4.685 4.685 4.915 -0.230 RESID 143 (I): C 174.534 174.534 176.259 -1.725 RESID 143 (I): CA 60.617 60.617 60.478 0.139 RESID 143 (I): CB 41.337 41.337 41.068 0.270 RESID 143 (I): H 8.688 8.688 9.601 -0.913 RESID 144 (R): N 126.173 126.173 122.903 3.270 RESID 144 (R): HA 4.700 4.700 4.536 0.164 RESID 144 (R): C 175.488 175.488 175.383 0.105 RESID 144 (R): CA 54.184 54.184 58.168 -3.984 RESID 144 (R): CB 33.211 33.211 32.378 0.833 RESID 144 (R): H 8.804 8.804 8.360 0.444 RESID 145 (V): N 118.486 118.486 117.629 0.857 RESID 145 (V): HA 4.412 4.412 4.177 0.235 RESID 145 (V): C 173.632 173.632 176.128 -2.496 RESID 145 (V): CA 60.061 60.061 60.805 -0.744 RESID 145 (V): CB 34.491 34.491 34.393 0.098 RESID 145 (V): H 8.681 8.681 8.037 0.644 RESID 146 (F): N 120.302 120.302 123.600 -3.298 RESID 146 (F): HA 4.851 4.851 3.586 1.265 RESID 146 (F): CA 54.599 54.599 61.575 -6.976 RESID 146 (F): CB 37.341 37.341 38.691 -1.350 RESID 146 (F): H 8.016 8.016 8.760 -0.744 RESID 147 (P): HA 4.114 4.114 4.340 -0.226 RESID 147 (P): C 178.002 178.002 178.110 -0.108 RESID 147 (P): CA 65.967 65.967 65.281 0.686 RESID 147 (P): CB 31.929 31.929 30.958 0.971 RESID 148 (D): N 115.029 115.029 118.970 -3.941 RESID 148 (D): HA 4.421 4.421 4.162 0.259 RESID 148 (D): C 176.722 176.722 177.787 -1.065 RESID 148 (D): CA 55.640 55.640 58.088 -2.448 RESID 148 (D): CB 39.178 39.178 40.176 -0.998 RESID 148 (D): H 8.949 8.949 8.380 0.569 RESID 149 (K): N 116.658 116.658 119.252 -2.594 RESID 149 (K): HA 4.572 4.572 2.395 2.177 RESID 149 (K): C 177.412 177.412 177.488 -0.076 RESID 149 (K): CA 54.909 54.909 58.885 -3.976 RESID 149 (K): CB 34.907 34.907 31.695 3.212 RESID 149 (K): H 7.351 7.351 7.233 0.118 RESID 150 (G): N 107.403 107.403 107.225 0.178 RESID 150 (G): C 172.439 172.439 176.469 -4.030 RESID 150 (G): CA 46.678 46.678 48.102 -1.423 RESID 150 (G): H 7.867 7.867 8.069 -0.202 RESID 151 (Y): N 113.234 113.234 119.351 -6.117 RESID 151 (Y): HA 5.819 5.819 3.728 2.091 RESID 151 (Y): C 171.953 171.953 177.387 -5.434 RESID 151 (Y): CA 54.342 54.342 60.526 -6.184 RESID 151 (Y): CB 42.260 42.260 37.524 4.736 RESID 151 (Y): H 7.047 7.047 7.694 -0.647 RESID 152 (S): N 113.381 113.381 114.820 -1.439 RESID 152 (S): HA 5.188 5.188 3.875 1.313 RESID 152 (S): C 172.548 172.548 176.413 -3.865 RESID 152 (S): CA 55.136 55.136 61.060 -5.924 RESID 152 (S): CB 67.732 67.732 62.734 4.998 RESID 152 (S): H 8.552 8.552 7.382 1.170 RESID 153 (F): N 119.703 119.703 117.961 1.742 RESID 153 (F): HA 5.820 5.820 3.708 2.112 RESID 153 (F): C 175.155 175.155 177.896 -2.741 RESID 153 (F): CA 55.818 55.818 61.951 -6.133 RESID 153 (F): CB 42.465 42.465 38.064 4.401 RESID 153 (F): H 8.674 8.674 8.110 0.564 RESID 154 (V): N 123.707 123.707 118.378 5.329 RESID 154 (V): HA 4.269 4.269 3.718 0.551 RESID 154 (V): C 173.083 173.083 179.211 -6.128 RESID 154 (V): CA 61.253 61.253 65.052 -3.799 RESID 154 (V): CB 34.005 34.005 30.992 3.013 RESID 154 (V): H 9.116 9.116 7.616 1.500 RESID 155 (R): N 128.410 128.410 119.722 8.688 RESID 155 (R): HA 5.167 5.167 3.842 1.325 RESID 155 (R): C 175.835 175.835 177.699 -1.864 RESID 155 (R): CA 54.916 54.916 57.876 -2.960 RESID 155 (R): CB 33.520 33.520 29.467 4.053 RESID 155 (R): H 8.948 8.948 8.090 0.858 RESID 156 (F): N 126.351 126.351 116.430 9.921 RESID 156 (F): HA 5.368 5.368 4.452 0.916 RESID 156 (F): C 174.622 174.622 176.099 -1.477 RESID 156 (F): CA 58.181 58.181 55.651 2.530 RESID 156 (F): CB 42.691 42.691 38.109 4.582 RESID 156 (F): H 8.998 8.998 7.738 1.260 RESID 157 (N): N 115.957 115.957 118.798 -2.841 RESID 157 (N): HA 4.825 4.825 4.573 0.252 RESID 157 (N): C 174.833 174.833 175.162 -0.329 RESID 157 (N): CA 53.497 53.497 53.129 0.368 RESID 157 (N): H 8.613 8.613 7.428 1.185 RESID 158 (S): N 110.911 110.911 117.621 -6.710 RESID 158 (S): HA 5.095 5.095 4.204 0.891 RESID 158 (S): C 174.009 174.009 172.893 1.116 RESID 158 (S): CA 56.643 56.643 57.654 -1.011 RESID 158 (S): H 7.425 7.425 8.292 -0.867 RESID 159 (H): N 125.829 125.829 117.969 7.860 RESID 159 (H): HA 4.674 4.674 4.754 -0.080 RESID 159 (H): C 176.628 176.628 174.529 2.099 RESID 159 (H): CA 58.865 58.865 53.277 5.588 RESID 159 (H): CB 29.143 29.143 32.231 -3.088 RESID 159 (H): H 9.384 9.384 7.354 2.030 RESID 160 (E): N 119.198 119.198 124.269 -5.071 RESID 160 (E): HA 4.099 4.099 4.357 -0.258 RESID 160 (E): C 178.795 178.795 176.295 2.500 RESID 160 (E): CA 60.821 60.821 56.867 3.954 RESID 160 (E): CB 28.971 28.971 28.483 0.488 RESID 160 (E): H 9.151 9.151 8.870 0.281 RESID 161 (S): N 116.669 116.669 120.477 -3.808 RESID 161 (S): HA 4.276 4.276 4.855 -0.579 RESID 161 (S): C 174.409 174.409 174.612 -0.203 RESID 161 (S): CA 62.872 62.872 56.495 6.377 RESID 161 (S): CB 62.689 62.689 65.584 -2.895 RESID 161 (S): H 7.947 7.947 8.301 -0.354 RESID 162 (A): N 121.401 121.401 128.069 -6.668 RESID 162 (A): HA 3.297 3.297 3.885 -0.588 RESID 162 (A): C 177.230 177.230 177.338 -0.108 RESID 162 (A): CA 54.381 54.381 52.762 1.619 RESID 162 (A): H 6.769 6.769 8.508 -1.739 RESID 163 (A): N 118.561 118.561 125.214 -6.653 RESID 163 (A): HA 3.406 3.406 4.531 -1.125 RESID 163 (A): C 179.076 179.076 176.343 2.733 RESID 163 (A): CA 54.714 54.714 52.017 2.697 RESID 163 (A): H 8.003 8.003 8.327 -0.324 RESID 164 (H): N 115.038 115.038 115.938 -0.900 RESID 164 (H): HA 4.272 4.272 5.084 -0.812 RESID 164 (H): C 176.999 176.999 172.294 4.705 RESID 164 (H): CA 59.748 59.748 54.354 5.394 RESID 164 (H): CB 28.498 28.498 30.609 -2.111 RESID 164 (H): H 8.303 8.303 7.799 0.504 RESID 165 (A): N 123.037 123.037 121.653 1.384 RESID 165 (A): HA 2.316 2.316 4.696 -2.380 RESID 165 (A): C 178.376 178.376 177.298 1.078 RESID 165 (A): CA 54.563 54.563 51.892 2.671 RESID 165 (A): CB 19.127 19.127 19.679 -0.552 RESID 165 (A): H 7.890 7.890 7.875 0.015 RESID 166 (I): N 117.435 117.435 114.994 2.441 RESID 166 (I): HA 3.160 3.160 4.793 -1.633 RESID 166 (I): C 177.722 177.722 173.841 3.881 RESID 166 (I): CA 66.140 66.140 58.545 7.595 RESID 166 (I): CB 37.889 37.889 42.083 -4.194 RESID 166 (I): H 7.759 7.759 7.784 -0.025 RESID 167 (V): N 114.054 114.054 120.378 -6.324 RESID 167 (V): HA 3.630 3.630 4.630 -1.000 RESID 167 (V): C 178.007 178.007 174.433 3.574 RESID 167 (V): CA 65.489 65.489 59.901 5.588 RESID 167 (V): CB 31.707 31.707 35.992 -4.285 RESID 167 (V): H 7.408 7.408 8.663 -1.255 RESID 168 (S): N 112.645 112.645 117.107 -4.462 RESID 168 (S): HA 4.383 4.383 5.015 -0.632 RESID 168 (S): C 175.166 175.166 173.707 1.459 RESID 168 (S): CA 61.415 61.415 56.639 4.776 RESID 168 (S): CB 64.516 64.516 64.926 -0.410 RESID 168 (S): H 7.730 7.730 8.472 -0.742 RESID 169 (V): N 118.129 118.129 122.346 -4.217 RESID 169 (V): HA 3.900 3.900 4.561 -0.661 RESID 169 (V): C 177.652 177.652 174.880 2.772 RESID 169 (V): CA 63.296 63.296 61.981 1.315 RESID 169 (V): CB 31.926 31.926 35.823 -3.897 RESID 169 (V): H 8.168 8.168 8.710 -0.542 RESID 170 (N): N 118.854 118.854 119.884 -1.030 RESID 170 (N): HA 4.169 4.169 4.946 -0.777 RESID 170 (N): C 175.748 175.748 174.787 0.961 RESID 170 (N): CA 57.522 57.522 54.188 3.334 RESID 170 (N): CB 39.753 39.753 39.347 0.406 RESID 170 (N): H 7.897 7.897 8.784 -0.887 RESID 171 (G): N 113.867 113.867 111.033 2.834 RESID 171 (G): C 174.545 174.545 172.409 2.136 RESID 171 (G): CA 46.056 46.056 44.554 1.502 RESID 171 (G): H 8.602 8.602 8.274 0.328 RESID 172 (T): N 111.817 111.817 111.413 0.404 RESID 172 (T): HA 4.547 4.547 3.855 0.692 RESID 172 (T): C 172.112 172.112 172.884 -0.772 RESID 172 (T): CA 61.515 61.515 60.561 0.954 RESID 172 (T): CB 71.115 71.115 70.935 0.180 RESID 172 (T): H 7.768 7.768 8.031 -0.263 RESID 173 (T): N 112.807 112.807 115.506 -2.699 RESID 173 (T): HA 5.081 5.081 4.388 0.693 RESID 173 (T): C 174.841 174.841 173.398 1.443 RESID 173 (T): CA 61.268 61.268 60.776 0.492 RESID 173 (T): CB 69.584 69.584 68.231 1.353 RESID 173 (T): H 8.247 8.247 8.337 -0.090 RESID 174 (I): N 127.076 127.076 128.205 -1.129 RESID 174 (I): HA 4.194 4.194 4.642 -0.448 RESID 174 (I): C 175.154 175.154 174.311 0.843 RESID 174 (I): CA 60.814 60.814 57.937 2.877 RESID 174 (I): CB 39.913 39.913 39.553 0.360 RESID 174 (I): H 9.196 9.196 8.026 1.170 RESID 175 (E): HA 3.727 3.727 4.577 -0.850 RESID 175 (E): C 175.787 175.787 174.373 1.414 RESID 175 (E): CA 56.790 56.790 55.181 1.609 RESID 175 (E): CB 27.493 27.493 28.378 -0.885 RESID 176 (G): C 173.617 173.617 173.520 0.097 RESID 176 (G): CA 45.057 45.057 45.558 -0.501 RESID 177 (H): N 119.760 119.760 121.464 -1.704 RESID 177 (H): HA 4.918 4.918 4.790 0.128 RESID 177 (H): C 173.476 173.476 173.123 0.353 RESID 177 (H): CA 54.169 54.169 53.301 0.868 RESID 177 (H): CB 30.669 30.669 30.281 0.388 RESID 177 (H): H 7.997 7.997 8.015 -0.018 RESID 178 (V): HA 4.325 4.325 4.108 0.217 RESID 178 (V): C 177.293 177.293 175.390 1.903 RESID 178 (V): CA 63.310 63.310 61.978 1.332 RESID 178 (V): CB 31.144 31.144 32.034 -0.890 RESID 179 (V): N 122.767 122.767 125.875 -3.108 RESID 179 (V): HA 5.100 5.100 4.156 0.944 RESID 179 (V): C 176.280 176.280 175.795 0.485 RESID 179 (V): CA 60.226 60.226 62.454 -2.228 RESID 179 (V): CB 33.839 33.839 31.234 2.605 RESID 179 (V): H 8.658 8.658 8.511 0.147 RESID 180 (K): N 122.543 122.543 123.198 -0.655 RESID 180 (K): HA 5.107 5.107 4.123 0.984 RESID 180 (K): C 175.889 175.889 175.556 0.333 RESID 180 (K): CA 54.156 54.156 56.304 -2.148 RESID 180 (K): CB 35.255 35.255 32.093 3.162 RESID 180 (K): H 8.588 8.588 8.214 0.374 RESID 181 (C): N 120.405 120.405 119.701 0.704 RESID 181 (C): HA 6.024 6.024 4.311 1.713 RESID 181 (C): C 172.583 172.583 173.678 -1.095 RESID 181 (C): CA 56.002 56.002 58.743 -2.741 RESID 181 (C): CB 31.560 31.560 25.974 5.586 RESID 181 (C): H 9.202 9.202 7.804 1.398 RESID 182 (Y): N 118.589 118.589 122.377 -3.788 RESID 182 (Y): HA 4.546 4.546 4.483 0.063 RESID 182 (Y): C 173.983 173.983 174.552 -0.569 RESID 182 (Y): CA 56.014 56.014 56.912 -0.898 RESID 182 (Y): CB 38.852 38.852 39.366 -0.514 RESID 182 (Y): H 8.490 8.490 7.626 0.864 RESID 183 (W): N 120.355 120.355 121.904 -1.549 RESID 183 (W): HA 4.638 4.638 4.695 -0.057 RESID 183 (W): C 177.492 177.492 175.696 1.796 RESID 183 (W): CA 58.638 58.638 58.848 -0.210 RESID 183 (W): CB 30.246 30.246 29.453 0.793 RESID 183 (W): H 7.784 7.784 8.447 -0.663 RESID 184 (G): N 109.318 109.318 109.308 0.010 RESID 184 (G): C 171.844 171.844 174.146 -2.302 RESID 184 (G): CA 44.710 44.710 44.932 -0.222 RESID 184 (G): H 9.058 9.058 8.739 0.319 RESID 185 (K): N 125.469 125.469 122.605 2.864 RESID 185 (K): HA 4.189 4.189 4.082 0.107 RESID 185 (K): CA 57.779 57.779 57.254 0.525 RESID 185 (K): CB 33.931 33.931 31.744 2.187 RESID 185 (K): H 7.365 7.365 7.883 -0.518 N HA C CA CB H RESID 91 (S): 4.891 -0.119 ----- 0.807 0.865 0.682 RESID 92 (T): 0.088 0.093 1.266 -0.526 0.872 -0.233 RESID 93 (Y): 0.185 0.147 0.498 -0.217 0.052 -0.406 RESID 94 (E): 3.940 -0.125 0.930 0.026 -1.086 0.495 RESID 95 (S): 0.596 -0.076 1.552 0.409 -1.370 -0.634 RESID 96 (N): -4.513 -1.226 0.546 2.571 -2.529 0.328 RESID 97 (T): -0.933 -0.351 1.140 1.076 -1.960 -1.167 RESID 98 (K): -5.269 -0.354 1.644 1.962 -1.745 0.046 RESID 99 (Q): -4.364 -0.327 1.788 1.515 -0.570 0.057 RESID 100 (L): 1.153 -0.440 1.824 1.083 ----- -0.534 RESID 101 (S): 3.849 0.773 0.859 -2.937 3.689 0.519 RESID 102 (Y): 7.002 -0.621 -0.464 3.857 -0.352 1.637 RESID 103 (D): -9.593 -0.681 1.720 5.162 0.006 -0.141 RESID 104 (E): ----- -0.305 1.032 0.368 0.124 ----- RESID 105 (V): 3.692 -0.090 4.208 2.791 0.515 0.033 RESID 106 (V): 1.798 -0.556 0.334 4.536 -1.512 1.039 RESID 107 (N): -3.576 0.061 -1.184 3.776 -0.564 -1.135 RESID 108 (Q): -4.484 0.298 -2.598 -4.237 1.261 -1.160 RESID 109 (S): -5.123 0.068 -3.652 -5.798 2.592 -1.064 RESID 110 (S): 0.353 0.202 ----- -5.125 -0.005 0.673 RESID 111 (P): ----- -1.128 -3.081 -2.931 -0.049 ----- RESID 112 (S): -6.705 0.272 -2.243 -3.366 0.506 -0.607 RESID 113 (N): 5.806 0.041 -0.297 -1.634 -0.176 0.287 RESID 114 (C): 8.093 0.677 -2.610 -3.603 2.866 1.346 RESID 115 (T): 9.522 0.538 -3.173 -0.099 0.847 0.206 RESID 116 (V): 5.435 0.038 -0.798 -5.859 4.948 1.463 RESID 117 (Y): ----- 0.591 -3.704 -3.479 2.078 ----- RESID 118 (C): 9.361 0.794 -2.139 -3.235 0.425 1.086 RESID 119 (G): 11.757 ----- 0.128 -1.869 ----- 0.931 RESID 120 (G): -6.309 ----- 0.714 0.316 ----- -1.026 RESID 121 (V): -3.088 -0.468 -1.157 -1.199 -4.535 -0.299 RESID 122 (T): -7.699 -0.710 -0.453 0.105 -1.919 -2.438 RESID 123 (S): 0.794 0.131 1.706 -0.348 -0.963 -0.428 RESID 124 (G): -1.982 ----- 2.012 1.058 ----- 0.173 RESID 125 (L): -0.922 -0.650 1.364 2.909 -4.054 -1.111 RESID 126 (T): -1.746 0.190 0.654 -1.009 1.400 -1.341 RESID 127 (E): -4.846 -0.524 3.122 3.772 0.562 0.868 RESID 128 (Q): -6.951 -0.792 3.583 6.255 -3.967 0.772 RESID 129 (L): -0.908 -0.087 3.723 2.363 -0.464 -0.426 RESID 130 (M): -6.608 0.346 0.980 0.214 5.306 -1.148 RESID 131 (R): 3.773 -0.559 1.512 2.859 -1.509 0.886 RESID 132 (Q): 5.510 -0.348 0.664 2.790 -1.207 -0.169 RESID 133 (T): -3.097 -0.157 1.098 3.753 ----- -0.564 RESID 134 (F): -5.765 0.185 0.223 5.778 -0.351 0.951 RESID 135 (S): -1.277 0.447 ----- 2.572 -0.394 -0.069 RESID 136 (P): ----- -0.204 -0.429 2.032 -0.306 ----- RESID 137 (F): -6.644 -0.287 1.390 0.951 ----- -0.797 RESID 138 (G): 0.088 ----- -1.455 2.509 ----- 0.510 RESID 139 (Q): 1.872 -0.523 2.876 0.457 ----- 0.161 RESID 140 (I): 10.804 -1.580 2.108 1.683 -4.476 -0.269 RESID 141 (M): 5.978 0.031 2.274 0.152 -3.713 0.174 RESID 142 (E): -6.524 -1.208 -2.525 1.818 2.436 -1.529 RESID 143 (I): -1.229 -0.230 -1.725 0.139 0.270 -0.913 RESID 144 (R): 3.270 0.164 0.105 -3.984 0.833 0.444 RESID 145 (V): 0.857 0.235 -2.496 -0.744 0.098 0.644 RESID 146 (F): -3.298 1.265 ----- -6.976 -1.350 -0.744 RESID 147 (P): ----- -0.226 -0.108 0.686 0.971 ----- RESID 148 (D): -3.941 0.259 -1.065 -2.448 -0.998 0.569 RESID 149 (K): -2.594 2.177 -0.076 -3.976 3.212 0.118 RESID 150 (G): 0.178 ----- -4.030 -1.423 ----- -0.202 RESID 151 (Y): -6.117 2.091 -5.434 -6.184 4.736 -0.647 RESID 152 (S): -1.439 1.313 -3.865 -5.924 4.998 1.170 RESID 153 (F): 1.742 2.112 -2.741 -6.133 4.401 0.564 RESID 154 (V): 5.329 0.551 -6.128 -3.799 3.013 1.500 RESID 155 (R): 8.688 1.325 -1.864 -2.960 4.053 0.858 RESID 156 (F): 9.921 0.916 -1.477 2.530 4.582 1.260 RESID 157 (N): -2.841 0.252 -0.329 0.368 ----- 1.185 RESID 158 (S): -6.710 0.891 1.116 -1.011 ----- -0.867 RESID 159 (H): 7.860 -0.080 2.099 5.588 -3.088 2.030 RESID 160 (E): -5.071 -0.258 2.500 3.954 0.488 0.281 RESID 161 (S): -3.808 -0.579 -0.203 6.377 -2.895 -0.354 RESID 162 (A): -6.668 -0.588 -0.108 1.619 ----- -1.739 RESID 163 (A): -6.653 -1.125 2.733 2.697 ----- -0.324 RESID 164 (H): -0.900 -0.812 4.705 5.394 -2.111 0.504 RESID 165 (A): 1.384 -2.380 1.078 2.671 -0.552 0.015 RESID 166 (I): 2.441 -1.633 3.881 7.595 -4.194 -0.025 RESID 167 (V): -6.324 -1.000 3.574 5.588 -4.285 -1.255 RESID 168 (S): -4.462 -0.632 1.459 4.776 -0.410 -0.742 RESID 169 (V): -4.217 -0.661 2.772 1.315 -3.897 -0.542 RESID 170 (N): -1.030 -0.777 0.961 3.334 0.406 -0.887 RESID 171 (G): 2.834 ----- 2.136 1.502 ----- 0.328 RESID 172 (T): 0.404 0.692 -0.772 0.954 0.180 -0.263 RESID 173 (T): -2.699 0.693 1.443 0.492 1.353 -0.090 RESID 174 (I): -1.129 -0.448 0.843 2.877 0.360 1.170 RESID 175 (E): ----- -0.850 1.414 1.609 -0.885 ----- RESID 176 (G): ----- ----- 0.097 -0.501 ----- ----- RESID 177 (H): -1.704 0.128 0.353 0.868 0.388 -0.018 RESID 178 (V): ----- 0.217 1.903 1.332 -0.890 ----- RESID 179 (V): -3.108 0.944 0.485 -2.228 2.605 0.147 RESID 180 (K): -0.655 0.984 0.333 -2.148 3.162 0.374 RESID 181 (C): 0.704 1.713 -1.095 -2.741 5.586 1.398 RESID 182 (Y): -3.788 0.063 -0.569 -0.898 -0.514 0.864 RESID 183 (W): -1.549 -0.057 1.796 -0.210 0.793 -0.663 RESID 184 (G): 0.010 ----- -2.302 -0.222 ----- 0.319 RESID 185 (K): 2.864 0.107 ----- 0.525 2.187 -0.518 DATA CS_STAT_INFO N RMS: 4.855 ppm Count: 88 Average Difference: 0.415 +/- 4.865 ppm DATA CS_STAT_INFO HA RMS: 0.767 ppm Count: 104 Average Difference: 0.049 +/- 0.769 ppm DATA CS_STAT_INFO C RMS: 2.146 ppm Count: 91 Average Difference: -0.208 +/- 2.148 ppm DATA CS_STAT_INFO CA RMS: 3.179 ppm Count: 96 Average Difference: -0.367 +/- 3.174 ppm DATA CS_STAT_INFO CB RMS: 2.432 ppm Count: 80 Average Difference: -0.180 +/- 2.440 ppm DATA CS_STAT_INFO HN RMS: 0.851 ppm Count: 88 Average Difference: -0.017 +/- 0.856 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 121.899 -0.412 RESID 90 (K): HA 4.287 4.287 4.762 -0.475 RESID 90 (K): C 176.659 176.659 175.748 0.911 RESID 90 (K): CA 56.379 56.379 56.239 0.140 RESID 90 (K): CB 33.029 33.029 32.528 0.501 RESID 90 (K): H 8.419 8.419 8.264 0.155 RESID 91 (S): N 116.987 116.987 118.603 -1.616 RESID 91 (S): HA 4.499 4.499 4.627 -0.128 RESID 91 (S): CA 58.118 58.118 57.560 0.558 RESID 91 (S): CB 63.917 63.917 64.980 -1.063 RESID 91 (S): H 8.377 8.377 8.401 -0.024 RESID 92 (T): N 115.637 115.637 119.020 -3.383 RESID 92 (T): HA 4.301 4.301 4.460 -0.159 RESID 92 (T): C 174.252 174.252 174.267 -0.015 RESID 92 (T): CA 62.008 62.008 62.292 -0.284 RESID 92 (T): CB 69.664 69.664 68.254 1.410 RESID 92 (T): H 8.157 8.157 8.612 -0.455 RESID 93 (Y): N 121.749 121.749 122.255 -0.506 RESID 93 (Y): HA 4.565 4.565 4.445 0.120 RESID 93 (Y): C 175.709 175.709 175.157 0.552 RESID 93 (Y): CA 57.989 57.989 59.316 -1.327 RESID 93 (Y): CB 38.725 38.725 39.288 -0.563 RESID 93 (Y): H 8.135 8.135 8.102 0.033 RESID 94 (E): N 122.518 122.518 118.707 3.811 RESID 94 (E): HA 4.274 4.274 4.719 -0.445 RESID 94 (E): C 176.145 176.145 175.449 0.696 RESID 94 (E): CA 56.408 56.408 56.762 -0.354 RESID 94 (E): CB 30.467 30.467 30.470 -0.003 RESID 94 (E): H 8.227 8.227 8.087 0.140 RESID 95 (S): N 116.709 116.709 119.395 -2.686 RESID 95 (S): HA 4.415 4.415 4.743 -0.328 RESID 95 (S): C 174.420 174.420 172.124 2.296 RESID 95 (S): CA 58.355 58.355 56.720 1.635 RESID 95 (S): CB 63.834 63.834 67.621 -3.787 RESID 95 (S): H 8.284 8.284 8.380 -0.096 RESID 96 (N): N 120.886 120.886 124.211 -3.325 RESID 96 (N): HA 4.800 4.800 5.691 -0.891 RESID 96 (N): C 175.387 175.387 174.971 0.416 RESID 96 (N): CA 53.381 53.381 52.231 1.150 RESID 96 (N): CB 38.754 38.754 40.190 -1.436 RESID 96 (N): H 8.502 8.502 8.216 0.286 RESID 97 (T): N 114.308 114.308 117.310 -3.002 RESID 97 (T): HA 4.325 4.325 4.714 -0.389 RESID 97 (T): C 174.335 174.335 172.983 1.352 RESID 97 (T): CA 62.018 62.018 61.608 0.410 RESID 97 (T): CB 69.721 69.721 71.112 -1.391 RESID 97 (T): H 8.113 8.113 9.399 -1.286 RESID 98 (K): N 123.883 123.883 128.771 -4.888 RESID 98 (K): HA 4.323 4.323 4.964 -0.641 RESID 98 (K): C 176.184 176.184 174.856 1.328 RESID 98 (K): CA 56.296 56.296 54.628 1.668 RESID 98 (K): CB 32.962 32.962 35.206 -2.244 RESID 98 (K): H 8.251 8.251 9.388 -1.137 RESID 99 (Q): N 122.619 122.619 127.744 -5.125 RESID 99 (Q): HA 4.360 4.360 5.006 -0.646 RESID 99 (Q): C 175.905 175.905 174.566 1.339 RESID 99 (Q): CA 55.630 55.630 54.293 1.337 RESID 99 (Q): CB 29.624 29.624 29.922 -0.298 RESID 99 (Q): H 8.386 8.386 8.586 -0.200 RESID 100 (L): N 124.410 124.410 124.904 -0.494 RESID 100 (L): HA 4.468 4.468 4.904 -0.436 RESID 100 (L): C 176.570 176.570 174.399 2.171 RESID 100 (L): CA 54.811 54.811 53.210 1.601 RESID 100 (L): H 8.459 8.459 9.202 -0.743 RESID 101 (S): N 116.072 116.072 116.499 -0.427 RESID 101 (S): HA 4.737 4.737 4.077 0.660 RESID 101 (S): C 175.146 175.146 172.942 2.204 RESID 101 (S): CA 56.621 56.621 59.126 -2.505 RESID 101 (S): CB 65.176 65.176 62.507 2.669 RESID 101 (S): H 8.642 8.642 8.261 0.381 RESID 102 (Y): N 126.261 126.261 119.985 6.276 RESID 102 (Y): HA 3.782 3.782 4.769 -0.987 RESID 102 (Y): C 175.344 175.344 176.086 -0.742 RESID 102 (Y): CA 62.804 62.804 57.306 5.498 RESID 102 (Y): CB 38.239 38.239 39.917 -1.679 RESID 102 (Y): H 9.316 9.316 8.008 1.308 RESID 103 (D): N 116.143 116.143 125.788 -9.645 RESID 103 (D): HA 4.118 4.118 4.739 -0.621 RESID 103 (D): C 177.732 177.732 175.784 1.948 RESID 103 (D): CA 57.134 57.134 53.156 3.978 RESID 103 (D): CB 40.534 40.534 40.350 0.184 RESID 103 (D): H 8.406 8.406 8.974 -0.568 RESID 104 (E): HA 4.184 4.184 4.405 -0.221 RESID 104 (E): C 178.809 178.809 176.859 1.950 RESID 104 (E): CA 58.529 58.529 58.319 0.210 RESID 104 (E): CB 30.218 30.218 29.959 0.259 RESID 105 (V): N 120.479 120.479 116.258 4.221 RESID 105 (V): HA 3.847 3.847 4.015 -0.168 RESID 105 (V): C 180.157 180.157 175.526 4.631 RESID 105 (V): CA 66.246 66.246 62.109 4.137 RESID 105 (V): CB 32.381 32.381 30.885 1.496 RESID 105 (V): H 8.226 8.226 8.498 -0.272 RESID 106 (V): N 119.497 119.497 123.288 -3.791 RESID 106 (V): HA 3.763 3.763 4.217 -0.454 RESID 106 (V): C 176.053 176.053 175.485 0.568 RESID 106 (V): CA 65.425 65.425 61.445 3.980 RESID 106 (V): CB 31.277 31.277 30.858 0.419 RESID 106 (V): H 8.895 8.895 7.464 1.431 RESID 107 (N): N 116.913 116.913 123.091 -6.178 RESID 107 (N): HA 5.089 5.089 5.262 -0.173 RESID 107 (N): C 175.311 175.311 177.221 -1.910 RESID 107 (N): CA 53.506 53.506 51.077 2.429 RESID 107 (N): CB 39.807 39.807 40.944 -1.137 RESID 107 (N): H 7.095 7.095 9.401 -2.306 RESID 108 (Q): N 118.556 118.556 120.481 -1.925 RESID 108 (Q): HA 4.280 4.280 3.871 0.409 RESID 108 (Q): C 174.809 174.809 177.784 -2.975 RESID 108 (Q): CA 56.581 56.581 61.001 -4.420 RESID 108 (Q): CB 29.734 29.734 27.999 1.735 RESID 108 (Q): H 7.659 7.659 8.790 -1.131 RESID 109 (S): N 109.897 109.897 115.163 -5.266 RESID 109 (S): HA 4.193 4.193 4.285 -0.092 RESID 109 (S): C 172.760 172.760 176.766 -4.006 RESID 109 (S): CA 55.580 55.580 61.051 -5.471 RESID 109 (S): CB 64.828 64.828 62.106 2.722 RESID 109 (S): H 7.150 7.150 8.759 -1.609 RESID 110 (S): N 115.895 115.895 116.605 -0.710 RESID 110 (S): HA 4.505 4.505 4.241 0.264 RESID 110 (S): CA 56.188 56.188 61.961 -5.773 RESID 110 (S): CB 63.205 63.205 62.783 0.422 RESID 110 (S): H 8.067 8.067 7.459 0.608 RESID 111 (P): HA 2.847 2.847 4.017 -1.170 RESID 111 (P): C 176.144 176.144 179.010 -2.866 RESID 111 (P): CA 64.145 64.145 67.231 -3.086 RESID 111 (P): CB 31.318 31.318 31.452 -0.134 RESID 112 (S): N 108.152 108.152 114.988 -6.836 RESID 112 (S): HA 4.290 4.290 4.055 0.235 RESID 112 (S): C 174.889 174.889 177.133 -2.244 RESID 112 (S): CA 58.426 58.426 61.764 -3.338 RESID 112 (S): CB 63.343 63.343 62.836 0.507 RESID 112 (S): H 7.385 7.385 7.725 -0.340 RESID 113 (N): N 122.412 122.412 116.701 5.711 RESID 113 (N): HA 4.691 4.691 4.644 0.047 RESID 113 (N): C 176.514 176.514 176.775 -0.261 RESID 113 (N): CA 53.757 53.757 55.408 -1.651 RESID 113 (N): CB 37.703 37.703 37.801 -0.098 RESID 113 (N): H 8.050 8.050 8.124 -0.074 RESID 114 (C): N 125.846 125.846 117.916 7.930 RESID 114 (C): HA 4.924 4.924 4.287 0.637 RESID 114 (C): C 174.176 174.176 176.648 -2.472 RESID 114 (C): CA 58.017 58.017 61.563 -3.546 RESID 114 (C): CB 31.107 31.107 28.170 2.937 RESID 114 (C): H 9.583 9.583 8.056 1.527 RESID 115 (T): N 120.417 120.417 110.962 9.455 RESID 115 (T): HA 5.135 5.135 4.592 0.543 RESID 115 (T): C 172.689 172.689 175.866 -3.177 RESID 115 (T): CA 63.582 63.582 64.309 -0.727 RESID 115 (T): CB 69.700 69.700 69.090 0.610 RESID 115 (T): H 8.876 8.876 8.463 0.413 RESID 116 (V): N 126.183 126.183 120.935 5.248 RESID 116 (V): HA 4.267 4.267 4.174 0.093 RESID 116 (V): C 174.423 174.423 175.242 -0.819 RESID 116 (V): CA 60.660 60.660 66.686 -6.026 RESID 116 (V): CB 34.283 34.283 29.182 5.101 RESID 116 (V): H 9.360 9.360 8.028 1.332 RESID 117 (Y): HA 4.942 4.942 4.282 0.660 RESID 117 (Y): C 173.666 173.666 177.065 -3.399 RESID 117 (Y): CA 56.629 56.629 60.267 -3.638 RESID 117 (Y): CB 39.879 39.879 37.802 2.077 RESID 118 (C): N 127.771 127.771 116.977 10.794 RESID 118 (C): HA 5.217 5.217 4.574 0.643 RESID 118 (C): C 173.164 173.164 175.416 -2.252 RESID 118 (C): CA 56.883 56.883 60.071 -3.188 RESID 118 (C): CB 28.497 28.497 28.846 -0.349 RESID 118 (C): H 8.399 8.399 7.604 0.795 RESID 119 (G): N 116.310 116.310 105.465 10.845 RESID 119 (G): C 172.772 172.772 172.426 0.346 RESID 119 (G): CA 43.474 43.474 45.564 -2.090 RESID 119 (G): H 9.383 9.383 8.580 0.803 RESID 120 (G): N 105.295 105.295 109.497 -4.202 RESID 120 (G): C 175.178 175.178 174.244 0.934 RESID 120 (G): CA 44.575 44.575 43.995 0.580 RESID 120 (G): H 8.098 8.098 9.820 -1.722 RESID 121 (V): N 122.520 122.520 125.744 -3.224 RESID 121 (V): HA 3.716 3.716 4.150 -0.434 RESID 121 (V): C 175.090 175.090 176.070 -0.980 RESID 121 (V): CA 60.729 60.729 61.805 -1.076 RESID 121 (V): CB 28.700 28.700 33.136 -4.436 RESID 121 (V): H 8.235 8.235 8.559 -0.324 RESID 122 (T): N 113.335 113.335 122.168 -8.833 RESID 122 (T): HA 3.784 3.784 4.554 -0.770 RESID 122 (T): C 173.764 173.764 173.969 -0.205 RESID 122 (T): CA 63.643 63.643 63.367 0.276 RESID 122 (T): CB 68.030 68.030 70.017 -1.987 RESID 122 (T): H 6.669 6.669 8.960 -2.291 RESID 123 (S): N 114.241 114.241 113.698 0.543 RESID 123 (S): HA 4.616 4.616 4.491 0.125 RESID 123 (S): C 173.441 173.441 171.880 1.561 RESID 123 (S): CA 57.942 57.942 58.807 -0.865 RESID 123 (S): CB 65.215 65.215 66.311 -1.096 RESID 123 (S): H 7.098 7.098 7.541 -0.443 RESID 124 (G): N 106.902 106.902 111.221 -4.319 RESID 124 (G): C 174.210 174.210 172.772 1.438 RESID 124 (G): CA 45.578 45.578 44.048 1.530 RESID 124 (G): H 8.590 8.590 8.439 0.151 RESID 125 (L): N 119.146 119.146 122.192 -3.046 RESID 125 (L): HA 3.969 3.969 4.413 -0.444 RESID 125 (L): C 175.331 175.331 174.181 1.150 RESID 125 (L): CA 56.925 56.925 53.860 3.065 RESID 125 (L): CB 40.935 40.935 45.672 -4.737 RESID 125 (L): H 8.039 8.039 8.629 -0.590 RESID 126 (T): N 114.805 114.805 117.792 -2.987 RESID 126 (T): HA 4.634 4.634 4.322 0.312 RESID 126 (T): C 174.370 174.370 173.183 1.187 RESID 126 (T): CA 58.680 58.680 60.004 -1.324 RESID 126 (T): CB 73.251 73.251 71.424 1.827 RESID 126 (T): H 6.730 6.730 8.373 -1.643 RESID 127 (E): N 122.658 122.658 127.487 -4.829 RESID 127 (E): HA 3.642 3.642 4.336 -0.694 RESID 127 (E): C 178.016 178.016 174.946 3.070 RESID 127 (E): CA 60.383 60.383 55.402 4.981 RESID 127 (E): CB 28.979 28.979 28.688 0.291 RESID 127 (E): H 9.373 9.373 8.973 0.400 RESID 128 (Q): N 119.097 119.097 125.418 -6.321 RESID 128 (Q): HA 3.998 3.998 4.887 -0.889 RESID 128 (Q): C 177.841 177.841 174.078 3.763 RESID 128 (Q): CA 59.199 59.199 53.183 6.016 RESID 128 (Q): CB 27.581 27.581 31.591 -4.010 RESID 128 (Q): H 8.631 8.631 8.260 0.371 RESID 129 (L): N 121.528 121.528 121.075 0.453 RESID 129 (L): HA 4.229 4.229 4.519 -0.290 RESID 129 (L): C 181.196 181.196 177.930 3.266 RESID 129 (L): CA 57.562 57.562 54.040 3.522 RESID 129 (L): CB 42.574 42.574 44.066 -1.492 RESID 129 (L): H 8.201 8.201 8.354 -0.153 RESID 130 (M): N 118.544 118.544 123.790 -5.246 RESID 130 (M): HA 4.594 4.594 4.235 0.359 RESID 130 (M): C 177.882 177.882 177.780 0.102 RESID 130 (M): CA 57.276 57.276 57.455 -0.179 RESID 130 (M): CB 36.491 36.491 31.650 4.841 RESID 130 (M): H 7.666 7.666 8.939 -1.273 RESID 131 (R): N 123.117 123.117 117.997 5.120 RESID 131 (R): HA 3.795 3.795 4.294 -0.499 RESID 131 (R): C 179.170 179.170 177.475 1.695 RESID 131 (R): CA 60.727 60.727 58.665 2.062 RESID 131 (R): CB 29.440 29.440 30.255 -0.815 RESID 131 (R): H 8.995 8.995 8.799 0.196 RESID 132 (Q): N 119.482 119.482 114.399 5.083 RESID 132 (Q): HA 4.084 4.084 4.386 -0.302 RESID 132 (Q): C 177.996 177.996 177.480 0.516 RESID 132 (Q): CA 58.744 58.744 56.139 2.605 RESID 132 (Q): CB 28.682 28.682 30.260 -1.578 RESID 132 (Q): H 8.700 8.700 7.801 0.899 RESID 133 (T): N 113.839 113.839 117.311 -3.472 RESID 133 (T): HA 3.760 3.760 3.919 -0.159 RESID 133 (T): C 174.783 174.783 173.542 1.241 RESID 133 (T): CA 66.475 66.475 62.834 3.641 RESID 133 (T): H 7.747 7.747 8.309 -0.562 RESID 134 (F): N 113.872 113.872 119.080 -5.208 RESID 134 (F): HA 5.145 5.145 4.760 0.385 RESID 134 (F): C 176.018 176.018 175.432 0.586 RESID 134 (F): CA 61.427 61.427 56.165 5.262 RESID 134 (F): CB 40.207 40.207 41.271 -1.064 RESID 134 (F): H 8.290 8.290 7.248 1.042 RESID 135 (S): N 118.855 118.855 116.851 2.004 RESID 135 (S): HA 4.617 4.617 4.317 0.300 RESID 135 (S): CA 62.910 62.910 59.463 3.447 RESID 135 (S): CB 62.881 62.881 63.426 -0.545 RESID 135 (S): H 8.443 8.443 8.663 -0.220 RESID 136 (P): HA 4.167 4.167 4.399 -0.232 RESID 136 (P): C 177.396 177.396 177.626 -0.230 RESID 136 (P): CA 65.260 65.260 62.750 2.510 RESID 136 (P): CB 31.453 31.453 31.875 -0.422 RESID 137 (F): N 111.037 111.037 117.612 -6.575 RESID 137 (F): HA 4.294 4.294 4.515 -0.221 RESID 137 (F): C 175.425 175.425 174.845 0.580 RESID 137 (F): CA 59.062 59.062 57.961 1.101 RESID 137 (F): H 7.457 7.457 8.367 -0.910 RESID 138 (G): N 106.014 106.014 105.094 0.920 RESID 138 (G): C 170.556 170.556 172.261 -1.705 RESID 138 (G): CA 45.007 45.007 42.490 2.517 RESID 138 (G): H 7.704 7.704 7.190 0.514 RESID 139 (Q): N 119.012 119.012 117.242 1.770 RESID 139 (Q): HA 4.332 4.332 4.894 -0.562 RESID 139 (Q): C 175.168 175.168 172.577 2.591 RESID 139 (Q): CA 55.901 55.901 56.121 -0.220 RESID 139 (Q): H 8.458 8.458 8.310 0.148 RESID 140 (I): N 127.533 127.533 114.905 12.628 RESID 140 (I): HA 3.659 3.659 5.107 -1.448 RESID 140 (I): C 176.469 176.469 173.100 3.369 RESID 140 (I): CA 61.785 61.785 59.797 1.988 RESID 140 (I): CB 38.591 38.591 41.545 -2.954 RESID 140 (I): H 8.684 8.684 8.635 0.049 RESID 141 (M): N 125.804 125.804 118.703 7.101 RESID 141 (M): HA 4.707 4.707 4.842 -0.135 RESID 141 (M): C 176.718 176.718 174.619 2.099 RESID 141 (M): CA 54.065 54.065 53.857 0.208 RESID 141 (M): CB 31.967 31.967 36.246 -4.279 RESID 141 (M): H 9.451 9.451 9.229 0.222 RESID 142 (E): N 118.735 118.735 125.315 -6.580 RESID 142 (E): HA 4.390 4.390 4.833 -0.443 RESID 142 (E): C 173.084 173.084 175.574 -2.490 RESID 142 (E): CA 56.207 56.207 55.083 1.124 RESID 142 (E): CB 33.127 33.127 30.545 2.582 RESID 142 (E): H 7.431 7.431 9.148 -1.717 RESID 143 (I): N 125.550 125.550 126.966 -1.416 RESID 143 (I): HA 4.685 4.685 5.017 -0.332 RESID 143 (I): C 174.534 174.534 177.242 -2.708 RESID 143 (I): CA 60.617 60.617 60.400 0.217 RESID 143 (I): CB 41.337 41.337 40.349 0.988 RESID 143 (I): H 8.688 8.688 9.387 -0.699 RESID 144 (R): N 126.173 126.173 122.618 3.555 RESID 144 (R): HA 4.700 4.700 3.946 0.754 RESID 144 (R): C 175.488 175.488 174.689 0.799 RESID 144 (R): CA 54.184 54.184 58.356 -4.172 RESID 144 (R): CB 33.211 33.211 32.007 1.204 RESID 144 (R): H 8.804 8.804 8.651 0.153 RESID 145 (V): N 118.486 118.486 115.844 2.642 RESID 145 (V): HA 4.412 4.412 4.516 -0.104 RESID 145 (V): C 173.632 173.632 176.124 -2.492 RESID 145 (V): CA 60.061 60.061 61.300 -1.240 RESID 145 (V): CB 34.491 34.491 34.374 0.117 RESID 145 (V): H 8.681 8.681 7.478 1.203 RESID 146 (F): N 120.302 120.302 124.923 -4.621 RESID 146 (F): HA 4.851 4.851 4.151 0.700 RESID 146 (F): CA 54.599 54.599 62.247 -7.648 RESID 146 (F): CB 37.341 37.341 38.909 -1.568 RESID 146 (F): H 8.016 8.016 8.416 -0.400 RESID 147 (P): HA 4.114 4.114 4.186 -0.072 RESID 147 (P): C 178.002 178.002 178.682 -0.680 RESID 147 (P): CA 65.967 65.967 66.601 -0.634 RESID 147 (P): CB 31.929 31.929 31.768 0.161 RESID 148 (D): N 115.029 115.029 120.518 -5.489 RESID 148 (D): HA 4.421 4.421 4.215 0.206 RESID 148 (D): C 176.722 176.722 178.029 -1.307 RESID 148 (D): CA 55.640 55.640 57.611 -1.971 RESID 148 (D): CB 39.178 39.178 40.825 -1.647 RESID 148 (D): H 8.949 8.949 8.314 0.635 RESID 149 (K): N 116.658 116.658 119.558 -2.900 RESID 149 (K): HA 4.572 4.572 2.315 2.257 RESID 149 (K): C 177.412 177.412 177.752 -0.340 RESID 149 (K): CA 54.909 54.909 59.155 -4.246 RESID 149 (K): CB 34.907 34.907 31.672 3.235 RESID 149 (K): H 7.351 7.351 8.281 -0.930 RESID 150 (G): N 107.403 107.403 106.878 0.525 RESID 150 (G): C 172.439 172.439 176.738 -4.299 RESID 150 (G): CA 46.678 46.678 47.611 -0.933 RESID 150 (G): H 7.867 7.867 7.687 0.180 RESID 151 (Y): N 113.234 113.234 119.667 -6.433 RESID 151 (Y): HA 5.819 5.819 3.879 1.940 RESID 151 (Y): C 171.953 171.953 177.504 -5.551 RESID 151 (Y): CA 54.342 54.342 61.029 -6.687 RESID 151 (Y): CB 42.260 42.260 37.962 4.298 RESID 151 (Y): H 7.047 7.047 7.885 -0.838 RESID 152 (S): N 113.381 113.381 115.278 -1.897 RESID 152 (S): HA 5.188 5.188 4.197 0.991 RESID 152 (S): C 172.548 172.548 176.547 -3.999 RESID 152 (S): CA 55.136 55.136 60.976 -5.840 RESID 152 (S): CB 67.732 67.732 62.657 5.075 RESID 152 (S): H 8.552 8.552 7.532 1.020 RESID 153 (F): N 119.703 119.703 118.212 1.491 RESID 153 (F): HA 5.820 5.820 3.928 1.892 RESID 153 (F): C 175.155 175.155 177.615 -2.460 RESID 153 (F): CA 55.818 55.818 61.206 -5.388 RESID 153 (F): CB 42.465 42.465 38.261 4.204 RESID 153 (F): H 8.674 8.674 7.783 0.891 RESID 154 (V): N 123.707 123.707 116.817 6.890 RESID 154 (V): HA 4.269 4.269 3.673 0.596 RESID 154 (V): C 173.083 173.083 178.664 -5.581 RESID 154 (V): CA 61.253 61.253 64.694 -3.441 RESID 154 (V): CB 34.005 34.005 31.082 2.923 RESID 154 (V): H 9.116 9.116 7.517 1.599 RESID 155 (R): N 128.410 128.410 117.962 10.448 RESID 155 (R): HA 5.167 5.167 4.129 1.038 RESID 155 (R): C 175.835 175.835 177.404 -1.569 RESID 155 (R): CA 54.916 54.916 57.520 -2.603 RESID 155 (R): CB 33.520 33.520 30.575 2.945 RESID 155 (R): H 8.948 8.948 7.408 1.540 RESID 156 (F): N 126.351 126.351 117.190 9.161 RESID 156 (F): HA 5.368 5.368 4.384 0.984 RESID 156 (F): C 174.622 174.622 176.629 -2.007 RESID 156 (F): CA 58.181 58.181 56.034 2.147 RESID 156 (F): CB 42.691 42.691 38.515 4.176 RESID 156 (F): H 8.998 8.998 8.236 0.762 RESID 157 (N): N 115.957 115.957 119.189 -3.232 RESID 157 (N): HA 4.825 4.825 4.734 0.091 RESID 157 (N): C 174.833 174.833 174.696 0.137 RESID 157 (N): CA 53.497 53.497 52.823 0.674 RESID 157 (N): H 8.613 8.613 7.760 0.853 RESID 158 (S): N 110.911 110.911 114.794 -3.883 RESID 158 (S): HA 5.095 5.095 4.390 0.705 RESID 158 (S): C 174.009 174.009 172.519 1.490 RESID 158 (S): CA 56.643 56.643 57.829 -1.186 RESID 158 (S): H 7.425 7.425 7.562 -0.137 RESID 159 (H): N 125.829 125.829 119.732 6.097 RESID 159 (H): HA 4.674 4.674 4.850 -0.176 RESID 159 (H): C 176.628 176.628 173.969 2.659 RESID 159 (H): CA 58.865 58.865 52.950 5.915 RESID 159 (H): CB 29.143 29.143 33.148 -4.005 RESID 159 (H): H 9.384 9.384 7.793 1.591 RESID 160 (E): N 119.198 119.198 125.773 -6.575 RESID 160 (E): HA 4.099 4.099 4.590 -0.491 RESID 160 (E): C 178.795 178.795 176.431 2.364 RESID 160 (E): CA 60.821 60.821 56.693 4.128 RESID 160 (E): CB 28.971 28.971 29.005 -0.033 RESID 160 (E): H 9.151 9.151 8.929 0.222 RESID 161 (S): N 116.669 116.669 122.400 -5.731 RESID 161 (S): HA 4.276 4.276 4.771 -0.495 RESID 161 (S): C 174.409 174.409 174.006 0.403 RESID 161 (S): CA 62.872 62.872 56.734 6.138 RESID 161 (S): CB 62.689 62.689 64.249 -1.560 RESID 161 (S): H 7.947 7.947 8.083 -0.136 RESID 162 (A): N 121.401 121.401 128.651 -7.250 RESID 162 (A): HA 3.297 3.297 3.883 -0.586 RESID 162 (A): C 177.230 177.230 177.384 -0.154 RESID 162 (A): CA 54.381 54.381 51.980 2.401 RESID 162 (A): H 6.769 6.769 8.212 -1.443 RESID 163 (A): N 118.561 118.561 123.436 -4.875 RESID 163 (A): HA 3.406 3.406 4.355 -0.949 RESID 163 (A): C 179.076 179.076 176.894 2.182 RESID 163 (A): CA 54.714 54.714 51.958 2.756 RESID 163 (A): H 8.003 8.003 8.728 -0.725 RESID 164 (H): N 115.038 115.038 116.871 -1.833 RESID 164 (H): HA 4.272 4.272 5.159 -0.887 RESID 164 (H): C 176.999 176.999 172.775 4.224 RESID 164 (H): CA 59.748 59.748 54.038 5.710 RESID 164 (H): CB 28.498 28.498 33.213 -4.715 RESID 164 (H): H 8.303 8.303 7.670 0.633 RESID 165 (A): N 123.037 123.037 124.026 -0.989 RESID 165 (A): HA 2.316 2.316 4.320 -2.004 RESID 165 (A): C 178.376 178.376 176.860 1.516 RESID 165 (A): CA 54.563 54.563 50.441 4.122 RESID 165 (A): CB 19.127 19.127 19.579 -0.452 RESID 165 (A): H 7.890 7.890 7.919 -0.029 RESID 166 (I): N 117.435 117.435 123.856 -6.421 RESID 166 (I): HA 3.160 3.160 5.053 -1.893 RESID 166 (I): C 177.722 177.722 174.581 3.141 RESID 166 (I): CA 66.140 66.140 60.316 5.824 RESID 166 (I): CB 37.889 37.889 38.818 -0.929 RESID 166 (I): H 7.759 7.759 8.895 -1.136 RESID 167 (V): N 114.054 114.054 124.603 -10.549 RESID 167 (V): HA 3.630 3.630 4.676 -1.046 RESID 167 (V): C 178.007 178.007 174.917 3.090 RESID 167 (V): CA 65.489 65.489 60.999 4.490 RESID 167 (V): CB 31.707 31.707 36.717 -5.010 RESID 167 (V): H 7.408 7.408 9.002 -1.594 RESID 168 (S): N 112.645 112.645 114.212 -1.567 RESID 168 (S): HA 4.383 4.383 5.778 -1.395 RESID 168 (S): C 175.166 175.166 173.415 1.751 RESID 168 (S): CA 61.415 61.415 55.630 5.785 RESID 168 (S): CB 64.516 64.516 65.879 -1.363 RESID 168 (S): H 7.730 7.730 8.531 -0.801 RESID 169 (V): N 118.129 118.129 119.008 -0.879 RESID 169 (V): HA 3.900 3.900 4.135 -0.235 RESID 169 (V): C 177.652 177.652 174.376 3.276 RESID 169 (V): CA 63.296 63.296 61.788 1.508 RESID 169 (V): CB 31.926 31.926 34.214 -2.288 RESID 169 (V): H 8.168 8.168 8.552 -0.384 RESID 170 (N): N 118.854 118.854 117.274 1.580 RESID 170 (N): HA 4.169 4.169 4.907 -0.738 RESID 170 (N): C 175.748 175.748 176.184 -0.436 RESID 170 (N): CA 57.522 57.522 55.387 2.135 RESID 170 (N): CB 39.753 39.753 38.292 1.461 RESID 170 (N): H 7.897 7.897 9.537 -1.640 RESID 171 (G): N 113.867 113.867 113.468 0.399 RESID 171 (G): C 174.545 174.545 175.259 -0.714 RESID 171 (G): CA 46.056 46.056 45.560 0.496 RESID 171 (G): H 8.602 8.602 8.874 -0.272 RESID 172 (T): N 111.817 111.817 116.839 -5.022 RESID 172 (T): HA 4.547 4.547 4.099 0.448 RESID 172 (T): C 172.112 172.112 173.546 -1.434 RESID 172 (T): CA 61.515 61.515 63.788 -2.273 RESID 172 (T): CB 71.115 71.115 67.803 3.312 RESID 172 (T): H 7.768 7.768 7.352 0.416 RESID 173 (T): N 112.807 112.807 120.339 -7.532 RESID 173 (T): HA 5.081 5.081 4.616 0.465 RESID 173 (T): C 174.841 174.841 173.393 1.448 RESID 173 (T): CA 61.268 61.268 61.581 -0.313 RESID 173 (T): CB 69.584 69.584 70.322 -0.738 RESID 173 (T): H 8.247 8.247 8.086 0.161 RESID 174 (I): N 127.076 127.076 125.916 1.160 RESID 174 (I): HA 4.194 4.194 4.638 -0.444 RESID 174 (I): C 175.154 175.154 174.107 1.047 RESID 174 (I): CA 60.814 60.814 58.474 2.340 RESID 174 (I): CB 39.913 39.913 38.095 1.818 RESID 174 (I): H 9.196 9.196 8.557 0.639 RESID 175 (E): HA 3.727 3.727 4.669 -0.942 RESID 175 (E): C 175.787 175.787 174.192 1.595 RESID 175 (E): CA 56.790 56.790 55.208 1.582 RESID 175 (E): CB 27.493 27.493 29.303 -1.810 RESID 176 (G): C 173.617 173.617 173.136 0.481 RESID 176 (G): CA 45.057 45.057 44.913 0.144 RESID 177 (H): N 119.760 119.760 122.678 -2.918 RESID 177 (H): HA 4.918 4.918 4.808 0.110 RESID 177 (H): C 173.476 173.476 173.299 0.177 RESID 177 (H): CA 54.169 54.169 54.380 -0.211 RESID 177 (H): CB 30.669 30.669 29.971 0.698 RESID 177 (H): H 7.997 7.997 8.469 -0.472 RESID 178 (V): HA 4.325 4.325 4.106 0.219 RESID 178 (V): C 177.293 177.293 174.937 2.356 RESID 178 (V): CA 63.310 63.310 61.898 1.412 RESID 178 (V): CB 31.144 31.144 31.215 -0.071 RESID 179 (V): N 122.767 122.767 126.251 -3.484 RESID 179 (V): HA 5.100 5.100 4.161 0.939 RESID 179 (V): C 176.280 176.280 175.070 1.210 RESID 179 (V): CA 60.226 60.226 61.894 -1.668 RESID 179 (V): CB 33.839 33.839 31.511 2.328 RESID 179 (V): H 8.658 8.658 8.132 0.526 RESID 180 (K): N 122.543 122.543 127.823 -5.280 RESID 180 (K): HA 5.107 5.107 4.555 0.552 RESID 180 (K): C 175.889 175.889 176.164 -0.275 RESID 180 (K): CA 54.156 54.156 56.237 -2.081 RESID 180 (K): CB 35.255 35.255 32.343 2.912 RESID 180 (K): H 8.588 8.588 8.258 0.330 RESID 181 (C): N 120.405 120.405 123.449 -3.044 RESID 181 (C): HA 6.024 6.024 4.674 1.350 RESID 181 (C): C 172.583 172.583 174.386 -1.803 RESID 181 (C): CA 56.002 56.002 59.464 -3.462 RESID 181 (C): CB 31.560 31.560 29.648 1.912 RESID 181 (C): H 9.202 9.202 9.527 -0.325 RESID 182 (Y): N 118.589 118.589 117.313 1.276 RESID 182 (Y): HA 4.546 4.546 4.710 -0.164 RESID 182 (Y): C 173.983 173.983 173.693 0.290 RESID 182 (Y): CA 56.014 56.014 55.350 0.664 RESID 182 (Y): CB 38.852 38.852 37.932 0.920 RESID 182 (Y): H 8.490 8.490 7.662 0.828 RESID 183 (W): N 120.355 120.355 123.005 -2.650 RESID 183 (W): HA 4.638 4.638 4.414 0.224 RESID 183 (W): C 177.492 177.492 176.585 0.907 RESID 183 (W): CA 58.638 58.638 57.114 1.524 RESID 183 (W): CB 30.246 30.246 29.895 0.351 RESID 183 (W): H 7.784 7.784 8.108 -0.324 RESID 184 (G): N 109.318 109.318 113.145 -3.827 RESID 184 (G): C 171.844 171.844 174.303 -2.459 RESID 184 (G): CA 44.710 44.710 45.728 -1.018 RESID 184 (G): H 9.058 9.058 8.453 0.605 RESID 185 (K): N 125.469 125.469 127.466 -1.997 RESID 185 (K): HA 4.189 4.189 4.415 -0.226 RESID 185 (K): CA 57.779 57.779 57.125 0.654 RESID 185 (K): CB 33.931 33.931 34.367 -0.437 RESID 185 (K): H 7.365 7.365 7.962 -0.597 N HA C CA CB H RESID 91 (S): -1.616 -0.128 ----- 0.558 -1.063 -0.024 RESID 92 (T): -3.383 -0.159 -0.015 -0.284 1.410 -0.455 RESID 93 (Y): -0.506 0.120 0.552 -1.327 -0.563 0.033 RESID 94 (E): 3.811 -0.445 0.696 -0.354 -0.003 0.140 RESID 95 (S): -2.686 -0.328 2.296 1.635 -3.787 -0.096 RESID 96 (N): -3.325 -0.891 0.416 1.150 -1.436 0.286 RESID 97 (T): -3.002 -0.389 1.352 0.410 -1.391 -1.286 RESID 98 (K): -4.888 -0.641 1.328 1.668 -2.244 -1.137 RESID 99 (Q): -5.125 -0.646 1.339 1.337 -0.298 -0.200 RESID 100 (L): -0.494 -0.436 2.171 1.601 ----- -0.743 RESID 101 (S): -0.427 0.660 2.204 -2.505 2.669 0.381 RESID 102 (Y): 6.276 -0.987 -0.742 5.498 -1.679 1.308 RESID 103 (D): -9.645 -0.621 1.948 3.978 0.184 -0.568 RESID 104 (E): ----- -0.221 1.950 0.210 0.259 ----- RESID 105 (V): 4.221 -0.168 4.631 4.137 1.496 -0.272 RESID 106 (V): -3.791 -0.454 0.568 3.980 0.419 1.431 RESID 107 (N): -6.178 -0.173 -1.910 2.429 -1.137 -2.306 RESID 108 (Q): -1.925 0.409 -2.975 -4.420 1.735 -1.131 RESID 109 (S): -5.266 -0.092 -4.006 -5.471 2.722 -1.609 RESID 110 (S): -0.710 0.264 ----- -5.773 0.422 0.608 RESID 111 (P): ----- -1.170 -2.866 -3.086 -0.134 ----- RESID 112 (S): -6.836 0.235 -2.244 -3.338 0.507 -0.340 RESID 113 (N): 5.711 0.047 -0.261 -1.651 -0.098 -0.074 RESID 114 (C): 7.930 0.637 -2.472 -3.546 2.937 1.527 RESID 115 (T): 9.455 0.543 -3.177 -0.727 0.610 0.413 RESID 116 (V): 5.248 0.093 -0.819 -6.026 5.101 1.332 RESID 117 (Y): ----- 0.660 -3.399 -3.638 2.077 ----- RESID 118 (C): 10.794 0.643 -2.252 -3.188 -0.349 0.795 RESID 119 (G): 10.845 ----- 0.346 -2.090 ----- 0.803 RESID 120 (G): -4.202 ----- 0.934 0.580 ----- -1.722 RESID 121 (V): -3.224 -0.434 -0.980 -1.076 -4.436 -0.324 RESID 122 (T): -8.833 -0.770 -0.205 0.276 -1.987 -2.291 RESID 123 (S): 0.543 0.125 1.561 -0.865 -1.096 -0.443 RESID 124 (G): -4.319 ----- 1.438 1.530 ----- 0.151 RESID 125 (L): -3.046 -0.444 1.150 3.065 -4.737 -0.590 RESID 126 (T): -2.987 0.312 1.187 -1.324 1.827 -1.643 RESID 127 (E): -4.829 -0.694 3.070 4.981 0.291 0.400 RESID 128 (Q): -6.321 -0.889 3.763 6.016 -4.010 0.371 RESID 129 (L): 0.453 -0.290 3.266 3.522 -1.492 -0.153 RESID 130 (M): -5.246 0.359 0.102 -0.179 4.841 -1.273 RESID 131 (R): 5.120 -0.499 1.695 2.062 -0.815 0.196 RESID 132 (Q): 5.083 -0.302 0.516 2.605 -1.578 0.899 RESID 133 (T): -3.472 -0.159 1.241 3.641 ----- -0.562 RESID 134 (F): -5.208 0.385 0.586 5.262 -1.064 1.042 RESID 135 (S): 2.004 0.300 ----- 3.447 -0.545 -0.220 RESID 136 (P): ----- -0.232 -0.230 2.510 -0.422 ----- RESID 137 (F): -6.575 -0.221 0.580 1.101 ----- -0.910 RESID 138 (G): 0.920 ----- -1.705 2.517 ----- 0.514 RESID 139 (Q): 1.770 -0.562 2.591 -0.220 ----- 0.148 RESID 140 (I): 12.628 -1.448 3.369 1.988 -2.954 0.049 RESID 141 (M): 7.101 -0.135 2.099 0.208 -4.279 0.222 RESID 142 (E): -6.580 -0.443 -2.490 1.124 2.582 -1.717 RESID 143 (I): -1.416 -0.332 -2.708 0.217 0.988 -0.699 RESID 144 (R): 3.555 0.754 0.799 -4.172 1.204 0.153 RESID 145 (V): 2.642 -0.104 -2.492 -1.240 0.117 1.203 RESID 146 (F): -4.621 0.700 ----- -7.648 -1.568 -0.400 RESID 147 (P): ----- -0.072 -0.680 -0.634 0.161 ----- RESID 148 (D): -5.489 0.206 -1.307 -1.971 -1.647 0.635 RESID 149 (K): -2.900 2.257 -0.340 -4.246 3.235 -0.930 RESID 150 (G): 0.525 ----- -4.299 -0.933 ----- 0.180 RESID 151 (Y): -6.433 1.940 -5.551 -6.687 4.298 -0.838 RESID 152 (S): -1.897 0.991 -3.999 -5.840 5.075 1.020 RESID 153 (F): 1.491 1.892 -2.460 -5.388 4.204 0.891 RESID 154 (V): 6.890 0.596 -5.581 -3.441 2.923 1.599 RESID 155 (R): 10.448 1.038 -1.569 -2.603 2.945 1.540 RESID 156 (F): 9.161 0.984 -2.007 2.147 4.176 0.762 RESID 157 (N): -3.232 0.091 0.137 0.674 ----- 0.853 RESID 158 (S): -3.883 0.705 1.490 -1.186 ----- -0.137 RESID 159 (H): 6.097 -0.176 2.659 5.915 -4.005 1.591 RESID 160 (E): -6.575 -0.491 2.364 4.128 -0.033 0.222 RESID 161 (S): -5.731 -0.495 0.403 6.138 -1.560 -0.136 RESID 162 (A): -7.250 -0.586 -0.154 2.401 ----- -1.443 RESID 163 (A): -4.875 -0.949 2.182 2.756 ----- -0.725 RESID 164 (H): -1.833 -0.887 4.224 5.710 -4.715 0.633 RESID 165 (A): -0.989 -2.004 1.516 4.122 -0.452 -0.029 RESID 166 (I): -6.421 -1.893 3.141 5.824 -0.929 -1.136 RESID 167 (V): -10.549 -1.046 3.090 4.490 -5.010 -1.594 RESID 168 (S): -1.567 -1.395 1.751 5.785 -1.363 -0.801 RESID 169 (V): -0.879 -0.235 3.276 1.508 -2.288 -0.384 RESID 170 (N): 1.580 -0.738 -0.436 2.135 1.461 -1.640 RESID 171 (G): 0.399 ----- -0.714 0.496 ----- -0.272 RESID 172 (T): -5.022 0.448 -1.434 -2.273 3.312 0.416 RESID 173 (T): -7.532 0.465 1.448 -0.313 -0.738 0.161 RESID 174 (I): 1.160 -0.444 1.047 2.340 1.818 0.639 RESID 175 (E): ----- -0.942 1.595 1.582 -1.810 ----- RESID 176 (G): ----- ----- 0.481 0.144 ----- ----- RESID 177 (H): -2.918 0.110 0.177 -0.211 0.698 -0.472 RESID 178 (V): ----- 0.219 2.356 1.412 -0.071 ----- RESID 179 (V): -3.484 0.939 1.210 -1.668 2.328 0.526 RESID 180 (K): -5.280 0.552 -0.275 -2.081 2.912 0.330 RESID 181 (C): -3.044 1.350 -1.803 -3.462 1.912 -0.325 RESID 182 (Y): 1.276 -0.164 0.290 0.664 0.920 0.828 RESID 183 (W): -2.650 0.224 0.907 1.524 0.351 -0.324 RESID 184 (G): -3.827 ----- -2.459 -1.018 ----- 0.605 RESID 185 (K): -1.997 -0.226 ----- 0.654 -0.437 -0.597 DATA CS_STAT_INFO N RMS: 5.201 ppm Count: 88 Average Difference: 1.048 +/- 5.124 ppm DATA CS_STAT_INFO HA RMS: 0.726 ppm Count: 104 Average Difference: 0.096 +/- 0.723 ppm DATA CS_STAT_INFO C RMS: 2.180 ppm Count: 91 Average Difference: -0.169 +/- 2.185 ppm DATA CS_STAT_INFO CA RMS: 3.195 ppm Count: 96 Average Difference: -0.311 +/- 3.197 ppm DATA CS_STAT_INFO CB RMS: 2.372 ppm Count: 80 Average Difference: -0.093 +/- 2.385 ppm DATA CS_STAT_INFO HN RMS: 0.901 ppm Count: 88 Average Difference: 0.079 +/- 0.902 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 122.146 -0.659 RESID 90 (K): HA 4.287 4.287 4.809 -0.522 RESID 90 (K): C 176.659 176.659 176.740 -0.081 RESID 90 (K): CA 56.379 56.379 55.297 1.082 RESID 90 (K): CB 33.029 33.029 31.766 1.263 RESID 90 (K): H 8.419 8.419 8.056 0.363 RESID 91 (S): N 116.987 116.987 119.754 -2.767 RESID 91 (S): HA 4.499 4.499 3.912 0.587 RESID 91 (S): CA 58.118 58.118 59.773 -1.655 RESID 91 (S): CB 63.917 63.917 62.247 1.670 RESID 91 (S): H 8.377 8.377 9.000 -0.623 RESID 92 (T): N 115.637 115.637 113.237 2.400 RESID 92 (T): HA 4.301 4.301 4.571 -0.270 RESID 92 (T): C 174.252 174.252 174.121 0.131 RESID 92 (T): CA 62.008 62.008 61.637 0.371 RESID 92 (T): CB 69.664 69.664 69.359 0.305 RESID 92 (T): H 8.157 8.157 8.012 0.145 RESID 93 (Y): N 121.749 121.749 117.544 4.205 RESID 93 (Y): HA 4.565 4.565 4.454 0.111 RESID 93 (Y): C 175.709 175.709 174.756 0.953 RESID 93 (Y): CA 57.989 57.989 60.068 -2.079 RESID 93 (Y): CB 38.725 38.725 38.619 0.106 RESID 93 (Y): H 8.135 8.135 8.500 -0.365 RESID 94 (E): N 122.518 122.518 114.765 7.753 RESID 94 (E): HA 4.274 4.274 5.268 -0.994 RESID 94 (E): C 176.145 176.145 174.596 1.549 RESID 94 (E): CA 56.408 56.408 54.062 2.346 RESID 94 (E): CB 30.467 30.467 32.567 -2.100 RESID 94 (E): H 8.227 8.227 7.163 1.064 RESID 95 (S): N 116.709 116.709 115.580 1.129 RESID 95 (S): HA 4.415 4.415 4.915 -0.500 RESID 95 (S): C 174.420 174.420 172.732 1.688 RESID 95 (S): CA 58.355 58.355 56.510 1.845 RESID 95 (S): CB 63.834 63.834 66.966 -3.132 RESID 95 (S): H 8.284 8.284 9.119 -0.835 RESID 96 (N): N 120.886 120.886 128.639 -7.753 RESID 96 (N): HA 4.800 4.800 5.615 -0.815 RESID 96 (N): C 175.387 175.387 174.825 0.562 RESID 96 (N): CA 53.381 53.381 52.856 0.525 RESID 96 (N): CB 38.754 38.754 39.650 -0.896 RESID 96 (N): H 8.502 8.502 8.668 -0.166 RESID 97 (T): N 114.308 114.308 121.385 -7.077 RESID 97 (T): HA 4.325 4.325 5.113 -0.788 RESID 97 (T): C 174.335 174.335 172.893 1.442 RESID 97 (T): CA 62.018 62.018 60.837 1.181 RESID 97 (T): CB 69.721 69.721 71.458 -1.737 RESID 97 (T): H 8.113 8.113 9.564 -1.451 RESID 98 (K): N 123.883 123.883 129.292 -5.409 RESID 98 (K): HA 4.323 4.323 4.688 -0.365 RESID 98 (K): C 176.184 176.184 174.520 1.664 RESID 98 (K): CA 56.296 56.296 54.717 1.579 RESID 98 (K): CB 32.962 32.962 35.000 -2.038 RESID 98 (K): H 8.251 8.251 9.435 -1.184 RESID 99 (Q): N 122.619 122.619 127.394 -4.775 RESID 99 (Q): HA 4.360 4.360 5.147 -0.787 RESID 99 (Q): C 175.905 175.905 174.568 1.337 RESID 99 (Q): CA 55.630 55.630 53.496 2.134 RESID 99 (Q): CB 29.624 29.624 30.095 -0.471 RESID 99 (Q): H 8.386 8.386 8.194 0.192 RESID 100 (L): N 124.410 124.410 123.894 0.516 RESID 100 (L): HA 4.468 4.468 4.857 -0.389 RESID 100 (L): C 176.570 176.570 174.832 1.738 RESID 100 (L): CA 54.811 54.811 53.463 1.348 RESID 100 (L): H 8.459 8.459 8.899 -0.440 RESID 101 (S): N 116.072 116.072 113.727 2.345 RESID 101 (S): HA 4.737 4.737 4.055 0.682 RESID 101 (S): C 175.146 175.146 174.097 1.049 RESID 101 (S): CA 56.621 56.621 59.498 -2.877 RESID 101 (S): CB 65.176 65.176 62.780 2.396 RESID 101 (S): H 8.642 8.642 8.266 0.376 RESID 102 (Y): N 126.261 126.261 119.241 7.020 RESID 102 (Y): HA 3.782 3.782 4.582 -0.800 RESID 102 (Y): C 175.344 175.344 175.603 -0.259 RESID 102 (Y): CA 62.804 62.804 58.620 4.184 RESID 102 (Y): CB 38.239 38.239 38.812 -0.573 RESID 102 (Y): H 9.316 9.316 8.029 1.287 RESID 103 (D): N 116.143 116.143 123.934 -7.791 RESID 103 (D): HA 4.118 4.118 4.997 -0.879 RESID 103 (D): C 177.732 177.732 176.133 1.599 RESID 103 (D): CA 57.134 57.134 50.455 6.679 RESID 103 (D): CB 40.534 40.534 42.274 -1.740 RESID 103 (D): H 8.406 8.406 8.677 -0.271 RESID 104 (E): HA 4.184 4.184 4.338 -0.154 RESID 104 (E): C 178.809 178.809 176.498 2.311 RESID 104 (E): CA 58.529 58.529 58.165 0.364 RESID 104 (E): CB 30.218 30.218 29.855 0.363 RESID 105 (V): N 120.479 120.479 117.196 3.283 RESID 105 (V): HA 3.847 3.847 3.992 -0.145 RESID 105 (V): C 180.157 180.157 175.932 4.225 RESID 105 (V): CA 66.246 66.246 64.647 1.599 RESID 105 (V): CB 32.381 32.381 31.710 0.671 RESID 105 (V): H 8.226 8.226 8.563 -0.337 RESID 106 (V): N 119.497 119.497 117.356 2.141 RESID 106 (V): HA 3.763 3.763 4.504 -0.741 RESID 106 (V): C 176.053 176.053 175.012 1.041 RESID 106 (V): CA 65.425 65.425 60.245 5.180 RESID 106 (V): CB 31.277 31.277 32.478 -1.201 RESID 106 (V): H 8.895 8.895 8.106 0.789 RESID 107 (N): N 116.913 116.913 123.609 -6.696 RESID 107 (N): HA 5.089 5.089 5.145 -0.056 RESID 107 (N): C 175.311 175.311 176.227 -0.916 RESID 107 (N): CA 53.506 53.506 50.688 2.818 RESID 107 (N): CB 39.807 39.807 41.091 -1.284 RESID 107 (N): H 7.095 7.095 9.176 -2.081 RESID 108 (Q): N 118.556 118.556 124.165 -5.609 RESID 108 (Q): HA 4.280 4.280 3.856 0.424 RESID 108 (Q): C 174.809 174.809 177.714 -2.905 RESID 108 (Q): CA 56.581 56.581 61.291 -4.710 RESID 108 (Q): CB 29.734 29.734 28.692 1.042 RESID 108 (Q): H 7.659 7.659 8.861 -1.202 RESID 109 (S): N 109.897 109.897 115.265 -5.368 RESID 109 (S): HA 4.193 4.193 4.162 0.031 RESID 109 (S): C 172.760 172.760 176.531 -3.771 RESID 109 (S): CA 55.580 55.580 62.040 -6.460 RESID 109 (S): CB 64.828 64.828 61.922 2.906 RESID 109 (S): H 7.150 7.150 8.657 -1.507 RESID 110 (S): N 115.895 115.895 115.557 0.338 RESID 110 (S): HA 4.505 4.505 4.270 0.235 RESID 110 (S): CA 56.188 56.188 61.803 -5.615 RESID 110 (S): CB 63.205 63.205 62.853 0.352 RESID 110 (S): H 8.067 8.067 8.008 0.059 RESID 111 (P): HA 2.847 2.847 4.101 -1.254 RESID 111 (P): C 176.144 176.144 179.084 -2.940 RESID 111 (P): CA 64.145 64.145 67.314 -3.169 RESID 111 (P): CB 31.318 31.318 31.387 -0.069 RESID 112 (S): N 108.152 108.152 114.752 -6.600 RESID 112 (S): HA 4.290 4.290 4.068 0.222 RESID 112 (S): C 174.889 174.889 177.179 -2.290 RESID 112 (S): CA 58.426 58.426 61.802 -3.376 RESID 112 (S): CB 63.343 63.343 62.877 0.466 RESID 112 (S): H 7.385 7.385 8.197 -0.812 RESID 113 (N): N 122.412 122.412 116.713 5.699 RESID 113 (N): HA 4.691 4.691 4.705 -0.014 RESID 113 (N): C 176.514 176.514 176.818 -0.304 RESID 113 (N): CA 53.757 53.757 55.429 -1.672 RESID 113 (N): CB 37.703 37.703 37.914 -0.211 RESID 113 (N): H 8.050 8.050 7.752 0.298 RESID 114 (C): N 125.846 125.846 117.192 8.654 RESID 114 (C): HA 4.924 4.924 4.491 0.433 RESID 114 (C): C 174.176 174.176 176.864 -2.688 RESID 114 (C): CA 58.017 58.017 61.483 -3.466 RESID 114 (C): CB 31.107 31.107 28.060 3.047 RESID 114 (C): H 9.583 9.583 8.244 1.339 RESID 115 (T): N 120.417 120.417 110.802 9.615 RESID 115 (T): HA 5.135 5.135 4.694 0.441 RESID 115 (T): C 172.689 172.689 175.933 -3.244 RESID 115 (T): CA 63.582 63.582 64.038 -0.456 RESID 115 (T): CB 69.700 69.700 69.124 0.576 RESID 115 (T): H 8.876 8.876 8.637 0.239 RESID 116 (V): N 126.183 126.183 120.883 5.300 RESID 116 (V): HA 4.267 4.267 4.475 -0.208 RESID 116 (V): C 174.423 174.423 175.551 -1.128 RESID 116 (V): CA 60.660 60.660 66.507 -5.847 RESID 116 (V): CB 34.283 34.283 29.448 4.835 RESID 116 (V): H 9.360 9.360 8.052 1.308 RESID 117 (Y): HA 4.942 4.942 4.390 0.552 RESID 117 (Y): C 173.666 173.666 177.213 -3.547 RESID 117 (Y): CA 56.629 56.629 60.163 -3.534 RESID 117 (Y): CB 39.879 39.879 37.897 1.982 RESID 118 (C): N 127.771 127.771 118.413 9.358 RESID 118 (C): HA 5.217 5.217 4.481 0.736 RESID 118 (C): C 173.164 173.164 175.311 -2.147 RESID 118 (C): CA 56.883 56.883 61.066 -4.183 RESID 118 (C): CB 28.497 28.497 28.759 -0.262 RESID 118 (C): H 8.399 8.399 7.791 0.608 RESID 119 (G): N 116.310 116.310 104.587 11.723 RESID 119 (G): C 172.772 172.772 172.719 0.053 RESID 119 (G): CA 43.474 43.474 45.526 -2.052 RESID 119 (G): H 9.383 9.383 8.527 0.856 RESID 120 (G): N 105.295 105.295 110.326 -5.031 RESID 120 (G): C 175.178 175.178 174.468 0.710 RESID 120 (G): CA 44.575 44.575 44.608 -0.033 RESID 120 (G): H 8.098 8.098 9.313 -1.215 RESID 121 (V): N 122.520 122.520 125.461 -2.941 RESID 121 (V): HA 3.716 3.716 4.032 -0.316 RESID 121 (V): C 175.090 175.090 176.062 -0.972 RESID 121 (V): CA 60.729 60.729 60.271 0.458 RESID 121 (V): CB 28.700 28.700 30.918 -2.218 RESID 121 (V): H 8.235 8.235 8.558 -0.323 RESID 122 (T): N 113.335 113.335 121.635 -8.300 RESID 122 (T): HA 3.784 3.784 3.840 -0.056 RESID 122 (T): C 173.764 173.764 174.317 -0.553 RESID 122 (T): CA 63.643 63.643 63.278 0.365 RESID 122 (T): CB 68.030 68.030 69.468 -1.438 RESID 122 (T): H 6.669 6.669 8.700 -2.031 RESID 123 (S): N 114.241 114.241 112.673 1.568 RESID 123 (S): HA 4.616 4.616 4.440 0.176 RESID 123 (S): C 173.441 173.441 171.477 1.964 RESID 123 (S): CA 57.942 57.942 58.215 -0.272 RESID 123 (S): CB 65.215 65.215 66.118 -0.903 RESID 123 (S): H 7.098 7.098 7.295 -0.197 RESID 124 (G): N 106.902 106.902 108.533 -1.631 RESID 124 (G): C 174.210 174.210 172.091 2.119 RESID 124 (G): CA 45.578 45.578 44.473 1.105 RESID 124 (G): H 8.590 8.590 8.340 0.250 RESID 125 (L): N 119.146 119.146 120.204 -1.058 RESID 125 (L): HA 3.969 3.969 4.642 -0.673 RESID 125 (L): C 175.331 175.331 173.788 1.543 RESID 125 (L): CA 56.925 56.925 54.103 2.822 RESID 125 (L): CB 40.935 40.935 44.748 -3.813 RESID 125 (L): H 8.039 8.039 8.995 -0.956 RESID 126 (T): N 114.805 114.805 117.375 -2.570 RESID 126 (T): HA 4.634 4.634 4.560 0.074 RESID 126 (T): C 174.370 174.370 173.777 0.593 RESID 126 (T): CA 58.680 58.680 59.925 -1.245 RESID 126 (T): CB 73.251 73.251 72.258 0.993 RESID 126 (T): H 6.730 6.730 8.140 -1.410 RESID 127 (E): N 122.658 122.658 127.077 -4.419 RESID 127 (E): HA 3.642 3.642 4.088 -0.446 RESID 127 (E): C 178.016 178.016 175.112 2.904 RESID 127 (E): CA 60.383 60.383 57.302 3.081 RESID 127 (E): CB 28.979 28.979 28.586 0.393 RESID 127 (E): H 9.373 9.373 8.566 0.807 RESID 128 (Q): N 119.097 119.097 125.982 -6.885 RESID 128 (Q): HA 3.998 3.998 4.721 -0.723 RESID 128 (Q): C 177.841 177.841 174.260 3.581 RESID 128 (Q): CA 59.199 59.199 53.212 5.987 RESID 128 (Q): CB 27.581 27.581 31.520 -3.939 RESID 128 (Q): H 8.631 8.631 8.041 0.590 RESID 129 (L): N 121.528 121.528 121.612 -0.084 RESID 129 (L): HA 4.229 4.229 4.472 -0.243 RESID 129 (L): C 181.196 181.196 177.612 3.584 RESID 129 (L): CA 57.562 57.562 54.381 3.181 RESID 129 (L): CB 42.574 42.574 43.353 -0.779 RESID 129 (L): H 8.201 8.201 8.791 -0.590 RESID 130 (M): N 118.544 118.544 125.513 -6.969 RESID 130 (M): HA 4.594 4.594 4.280 0.314 RESID 130 (M): C 177.882 177.882 176.757 1.125 RESID 130 (M): CA 57.276 57.276 57.090 0.186 RESID 130 (M): CB 36.491 36.491 31.193 5.298 RESID 130 (M): H 7.666 7.666 8.919 -1.253 RESID 131 (R): N 123.117 123.117 119.543 3.574 RESID 131 (R): HA 3.795 3.795 4.332 -0.537 RESID 131 (R): C 179.170 179.170 177.754 1.416 RESID 131 (R): CA 60.727 60.727 58.195 2.532 RESID 131 (R): CB 29.440 29.440 30.922 -1.482 RESID 131 (R): H 8.995 8.995 8.213 0.782 RESID 132 (Q): N 119.482 119.482 115.045 4.437 RESID 132 (Q): HA 4.084 4.084 4.351 -0.267 RESID 132 (Q): C 177.996 177.996 177.660 0.336 RESID 132 (Q): CA 58.744 58.744 56.144 2.600 RESID 132 (Q): CB 28.682 28.682 30.434 -1.752 RESID 132 (Q): H 8.700 8.700 8.712 -0.012 RESID 133 (T): N 113.839 113.839 117.954 -4.115 RESID 133 (T): HA 3.760 3.760 3.901 -0.141 RESID 133 (T): C 174.783 174.783 173.207 1.576 RESID 133 (T): CA 66.475 66.475 62.539 3.936 RESID 133 (T): H 7.747 7.747 8.519 -0.772 RESID 134 (F): N 113.872 113.872 120.137 -6.265 RESID 134 (F): HA 5.145 5.145 4.960 0.185 RESID 134 (F): C 176.018 176.018 175.552 0.466 RESID 134 (F): CA 61.427 61.427 54.794 6.633 RESID 134 (F): CB 40.207 40.207 40.910 -0.703 RESID 134 (F): H 8.290 8.290 7.493 0.797 RESID 135 (S): N 118.855 118.855 116.205 2.650 RESID 135 (S): HA 4.617 4.617 4.490 0.127 RESID 135 (S): CA 62.910 62.910 59.523 3.387 RESID 135 (S): CB 62.881 62.881 63.771 -0.890 RESID 135 (S): H 8.443 8.443 8.371 0.072 RESID 136 (P): HA 4.167 4.167 4.478 -0.311 RESID 136 (P): C 177.396 177.396 177.737 -0.341 RESID 136 (P): CA 65.260 65.260 62.329 2.931 RESID 136 (P): CB 31.453 31.453 32.074 -0.621 RESID 137 (F): N 111.037 111.037 118.221 -7.184 RESID 137 (F): HA 4.294 4.294 4.583 -0.289 RESID 137 (F): C 175.425 175.425 174.015 1.410 RESID 137 (F): CA 59.062 59.062 58.102 0.959 RESID 137 (F): H 7.457 7.457 8.310 -0.853 RESID 138 (G): N 106.014 106.014 105.810 0.204 RESID 138 (G): C 170.556 170.556 171.976 -1.420 RESID 138 (G): CA 45.007 45.007 42.580 2.427 RESID 138 (G): H 7.704 7.704 7.220 0.484 RESID 139 (Q): N 119.012 119.012 117.474 1.538 RESID 139 (Q): HA 4.332 4.332 4.701 -0.369 RESID 139 (Q): C 175.168 175.168 172.288 2.880 RESID 139 (Q): CA 55.901 55.901 55.630 0.271 RESID 139 (Q): H 8.458 8.458 8.285 0.173 RESID 140 (I): N 127.533 127.533 116.525 11.008 RESID 140 (I): HA 3.659 3.659 5.079 -1.420 RESID 140 (I): C 176.469 176.469 174.171 2.298 RESID 140 (I): CA 61.785 61.785 60.345 1.440 RESID 140 (I): CB 38.591 38.591 43.297 -4.706 RESID 140 (I): H 8.684 8.684 8.886 -0.202 RESID 141 (M): N 125.804 125.804 120.221 5.583 RESID 141 (M): HA 4.707 4.707 4.605 0.102 RESID 141 (M): C 176.718 176.718 174.749 1.969 RESID 141 (M): CA 54.065 54.065 54.238 -0.173 RESID 141 (M): CB 31.967 31.967 35.575 -3.608 RESID 141 (M): H 9.451 9.451 9.276 0.175 RESID 142 (E): N 118.735 118.735 125.766 -7.031 RESID 142 (E): HA 4.390 4.390 5.376 -0.986 RESID 142 (E): C 173.084 173.084 175.658 -2.574 RESID 142 (E): CA 56.207 56.207 54.656 1.551 RESID 142 (E): CB 33.127 33.127 30.105 3.022 RESID 142 (E): H 7.431 7.431 8.888 -1.457 RESID 143 (I): N 125.550 125.550 124.313 1.237 RESID 143 (I): HA 4.685 4.685 4.848 -0.163 RESID 143 (I): C 174.534 174.534 177.403 -2.869 RESID 143 (I): CA 60.617 60.617 60.379 0.238 RESID 143 (I): CB 41.337 41.337 40.125 1.212 RESID 143 (I): H 8.688 8.688 8.990 -0.302 RESID 144 (R): N 126.173 126.173 120.742 5.431 RESID 144 (R): HA 4.700 4.700 4.437 0.263 RESID 144 (R): C 175.488 175.488 176.685 -1.197 RESID 144 (R): CA 54.184 54.184 59.503 -5.319 RESID 144 (R): CB 33.211 33.211 30.985 2.226 RESID 144 (R): H 8.804 8.804 8.319 0.485 RESID 145 (V): N 118.486 118.486 116.590 1.896 RESID 145 (V): HA 4.412 4.412 4.348 0.064 RESID 145 (V): C 173.632 173.632 176.554 -2.922 RESID 145 (V): CA 60.061 60.061 60.900 -0.839 RESID 145 (V): CB 34.491 34.491 34.690 -0.199 RESID 145 (V): H 8.681 8.681 7.871 0.810 RESID 146 (F): N 120.302 120.302 123.181 -2.879 RESID 146 (F): HA 4.851 4.851 4.196 0.655 RESID 146 (F): CA 54.599 54.599 61.841 -7.242 RESID 146 (F): CB 37.341 37.341 38.548 -1.207 RESID 146 (F): H 8.016 8.016 8.883 -0.867 RESID 147 (P): HA 4.114 4.114 4.538 -0.424 RESID 147 (P): C 178.002 178.002 178.914 -0.912 RESID 147 (P): CA 65.967 65.967 64.672 1.295 RESID 147 (P): CB 31.929 31.929 30.859 1.070 RESID 148 (D): N 115.029 115.029 119.534 -4.505 RESID 148 (D): HA 4.421 4.421 4.391 0.030 RESID 148 (D): C 176.722 176.722 177.810 -1.088 RESID 148 (D): CA 55.640 55.640 58.199 -2.559 RESID 148 (D): CB 39.178 39.178 40.064 -0.886 RESID 148 (D): H 8.949 8.949 8.619 0.330 RESID 149 (K): N 116.658 116.658 119.442 -2.784 RESID 149 (K): HA 4.572 4.572 2.501 2.071 RESID 149 (K): C 177.412 177.412 178.047 -0.635 RESID 149 (K): CA 54.909 54.909 58.629 -3.720 RESID 149 (K): CB 34.907 34.907 31.349 3.558 RESID 149 (K): H 7.351 7.351 7.169 0.182 RESID 150 (G): N 107.403 107.403 106.836 0.567 RESID 150 (G): C 172.439 172.439 177.151 -4.712 RESID 150 (G): CA 46.678 46.678 48.121 -1.443 RESID 150 (G): H 7.867 7.867 7.739 0.128 RESID 151 (Y): N 113.234 113.234 119.972 -6.738 RESID 151 (Y): HA 5.819 5.819 4.240 1.579 RESID 151 (Y): C 171.953 171.953 177.431 -5.478 RESID 151 (Y): CA 54.342 54.342 61.262 -6.920 RESID 151 (Y): CB 42.260 42.260 38.134 4.126 RESID 151 (Y): H 7.047 7.047 8.170 -1.123 RESID 152 (S): N 113.381 113.381 115.250 -1.869 RESID 152 (S): HA 5.188 5.188 4.119 1.069 RESID 152 (S): C 172.548 172.548 177.284 -4.736 RESID 152 (S): CA 55.136 55.136 61.023 -5.887 RESID 152 (S): CB 67.732 67.732 62.632 5.100 RESID 152 (S): H 8.552 8.552 7.727 0.825 RESID 153 (F): N 119.703 119.703 119.008 0.695 RESID 153 (F): HA 5.820 5.820 4.033 1.787 RESID 153 (F): C 175.155 175.155 178.058 -2.903 RESID 153 (F): CA 55.818 55.818 61.786 -5.968 RESID 153 (F): CB 42.465 42.465 38.810 3.655 RESID 153 (F): H 8.674 8.674 8.168 0.506 RESID 154 (V): N 123.707 123.707 118.239 5.468 RESID 154 (V): HA 4.269 4.269 3.809 0.460 RESID 154 (V): C 173.083 173.083 178.446 -5.363 RESID 154 (V): CA 61.253 61.253 65.363 -4.110 RESID 154 (V): CB 34.005 34.005 31.879 2.126 RESID 154 (V): H 9.116 9.116 8.235 0.881 RESID 155 (R): N 128.410 128.410 118.103 10.307 RESID 155 (R): HA 5.167 5.167 4.302 0.865 RESID 155 (R): C 175.835 175.835 177.305 -1.470 RESID 155 (R): CA 54.916 54.916 57.963 -3.047 RESID 155 (R): CB 33.520 33.520 30.986 2.534 RESID 155 (R): H 8.948 8.948 8.353 0.595 RESID 156 (F): N 126.351 126.351 119.026 7.325 RESID 156 (F): HA 5.368 5.368 4.268 1.100 RESID 156 (F): C 174.622 174.622 175.286 -0.664 RESID 156 (F): CA 58.181 58.181 55.751 2.430 RESID 156 (F): CB 42.691 42.691 39.033 3.658 RESID 156 (F): H 8.998 8.998 7.278 1.720 RESID 157 (N): N 115.957 115.957 118.304 -2.347 RESID 157 (N): HA 4.825 4.825 4.632 0.193 RESID 157 (N): C 174.833 174.833 174.635 0.198 RESID 157 (N): CA 53.497 53.497 52.829 0.668 RESID 157 (N): H 8.613 8.613 8.279 0.334 RESID 158 (S): N 110.911 110.911 117.688 -6.777 RESID 158 (S): HA 5.095 5.095 4.229 0.866 RESID 158 (S): C 174.009 174.009 172.969 1.040 RESID 158 (S): CA 56.643 56.643 57.712 -1.069 RESID 158 (S): H 7.425 7.425 8.275 -0.850 RESID 159 (H): N 125.829 125.829 118.381 7.448 RESID 159 (H): HA 4.674 4.674 4.688 -0.014 RESID 159 (H): C 176.628 176.628 175.121 1.507 RESID 159 (H): CA 58.865 58.865 53.531 5.334 RESID 159 (H): CB 29.143 29.143 31.713 -2.570 RESID 159 (H): H 9.384 9.384 7.320 2.064 RESID 160 (E): N 119.198 119.198 125.130 -5.932 RESID 160 (E): HA 4.099 4.099 4.409 -0.310 RESID 160 (E): C 178.795 178.795 175.960 2.835 RESID 160 (E): CA 60.821 60.821 56.064 4.757 RESID 160 (E): CB 28.971 28.971 28.576 0.395 RESID 160 (E): H 9.151 9.151 8.836 0.315 RESID 161 (S): N 116.669 116.669 121.383 -4.714 RESID 161 (S): HA 4.276 4.276 4.646 -0.370 RESID 161 (S): C 174.409 174.409 174.742 -0.333 RESID 161 (S): CA 62.872 62.872 56.982 5.890 RESID 161 (S): CB 62.689 62.689 63.540 -0.851 RESID 161 (S): H 7.947 7.947 7.868 0.079 RESID 162 (A): N 121.401 121.401 129.483 -8.082 RESID 162 (A): HA 3.297 3.297 3.995 -0.698 RESID 162 (A): C 177.230 177.230 177.031 0.199 RESID 162 (A): CA 54.381 54.381 51.994 2.387 RESID 162 (A): H 6.769 6.769 8.115 -1.346 RESID 163 (A): N 118.561 118.561 124.952 -6.391 RESID 163 (A): HA 3.406 3.406 4.588 -1.182 RESID 163 (A): C 179.076 179.076 175.962 3.114 RESID 163 (A): CA 54.714 54.714 51.897 2.817 RESID 163 (A): H 8.003 8.003 9.060 -1.057 RESID 164 (H): N 115.038 115.038 119.207 -4.169 RESID 164 (H): HA 4.272 4.272 5.014 -0.742 RESID 164 (H): C 176.999 176.999 172.901 4.098 RESID 164 (H): CA 59.748 59.748 54.032 5.716 RESID 164 (H): CB 28.498 28.498 32.773 -4.275 RESID 164 (H): H 8.303 8.303 7.430 0.873 RESID 165 (A): N 123.037 123.037 125.685 -2.648 RESID 165 (A): HA 2.316 2.316 4.469 -2.153 RESID 165 (A): C 178.376 178.376 177.072 1.304 RESID 165 (A): CA 54.563 54.563 50.908 3.655 RESID 165 (A): CB 19.127 19.127 18.480 0.647 RESID 165 (A): H 7.890 7.890 7.726 0.164 RESID 166 (I): N 117.435 117.435 119.521 -2.086 RESID 166 (I): HA 3.160 3.160 4.528 -1.368 RESID 166 (I): C 177.722 177.722 174.597 3.125 RESID 166 (I): CA 66.140 66.140 59.264 6.876 RESID 166 (I): CB 37.889 37.889 40.099 -2.210 RESID 166 (I): H 7.759 7.759 8.021 -0.262 RESID 167 (V): N 114.054 114.054 120.355 -6.301 RESID 167 (V): HA 3.630 3.630 4.559 -0.929 RESID 167 (V): C 178.007 178.007 174.649 3.358 RESID 167 (V): CA 65.489 65.489 60.513 4.976 RESID 167 (V): CB 31.707 31.707 35.531 -3.824 RESID 167 (V): H 7.408 7.408 8.751 -1.343 RESID 168 (S): N 112.645 112.645 116.545 -3.900 RESID 168 (S): HA 4.383 4.383 5.687 -1.304 RESID 168 (S): C 175.166 175.166 173.702 1.464 RESID 168 (S): CA 61.415 61.415 56.010 5.405 RESID 168 (S): CB 64.516 64.516 66.331 -1.815 RESID 168 (S): H 7.730 7.730 8.529 -0.799 RESID 169 (V): N 118.129 118.129 119.869 -1.740 RESID 169 (V): HA 3.900 3.900 4.456 -0.556 RESID 169 (V): C 177.652 177.652 174.614 3.038 RESID 169 (V): CA 63.296 63.296 62.050 1.246 RESID 169 (V): CB 31.926 31.926 34.090 -2.164 RESID 169 (V): H 8.168 8.168 8.647 -0.479 RESID 170 (N): N 118.854 118.854 116.443 2.411 RESID 170 (N): HA 4.169 4.169 5.209 -1.040 RESID 170 (N): C 175.748 175.748 174.917 0.831 RESID 170 (N): CA 57.522 57.522 51.567 5.955 RESID 170 (N): CB 39.753 39.753 38.070 1.683 RESID 170 (N): H 7.897 7.897 9.131 -1.234 RESID 171 (G): N 113.867 113.867 115.714 -1.847 RESID 171 (G): C 174.545 174.545 174.970 -0.425 RESID 171 (G): CA 46.056 46.056 44.575 1.481 RESID 171 (G): H 8.602 8.602 9.034 -0.432 RESID 172 (T): N 111.817 111.817 118.466 -6.649 RESID 172 (T): HA 4.547 4.547 3.959 0.588 RESID 172 (T): C 172.112 172.112 175.959 -3.847 RESID 172 (T): CA 61.515 61.515 63.035 -1.520 RESID 172 (T): CB 71.115 71.115 68.705 2.410 RESID 172 (T): H 7.768 7.768 7.713 0.055 RESID 173 (T): N 112.807 112.807 112.986 -0.179 RESID 173 (T): HA 5.081 5.081 3.940 1.141 RESID 173 (T): C 174.841 174.841 173.209 1.632 RESID 173 (T): CA 61.268 61.268 64.340 -3.072 RESID 173 (T): CB 69.584 69.584 67.811 1.773 RESID 173 (T): H 8.247 8.247 8.535 -0.288 RESID 174 (I): N 127.076 127.076 120.647 6.429 RESID 174 (I): HA 4.194 4.194 4.622 -0.428 RESID 174 (I): C 175.154 175.154 173.850 1.304 RESID 174 (I): CA 60.814 60.814 57.926 2.888 RESID 174 (I): CB 39.913 39.913 37.889 2.023 RESID 174 (I): H 9.196 9.196 7.896 1.300 RESID 175 (E): HA 3.727 3.727 4.558 -0.831 RESID 175 (E): C 175.787 175.787 174.899 0.888 RESID 175 (E): CA 56.790 56.790 54.692 2.098 RESID 175 (E): CB 27.493 27.493 29.158 -1.665 RESID 176 (G): C 173.617 173.617 173.269 0.348 RESID 176 (G): CA 45.057 45.057 44.780 0.277 RESID 177 (H): N 119.760 119.760 121.607 -1.847 RESID 177 (H): HA 4.918 4.918 4.863 0.055 RESID 177 (H): C 173.476 173.476 173.498 -0.022 RESID 177 (H): CA 54.169 54.169 54.166 0.003 RESID 177 (H): CB 30.669 30.669 30.015 0.654 RESID 177 (H): H 7.997 7.997 8.376 -0.379 RESID 178 (V): HA 4.325 4.325 4.390 -0.065 RESID 178 (V): C 177.293 177.293 174.751 2.542 RESID 178 (V): CA 63.310 63.310 61.833 1.477 RESID 178 (V): CB 31.144 31.144 32.016 -0.872 RESID 179 (V): N 122.767 122.767 122.383 0.384 RESID 179 (V): HA 5.100 5.100 4.496 0.604 RESID 179 (V): C 176.280 176.280 175.226 1.054 RESID 179 (V): CA 60.226 60.226 61.827 -1.601 RESID 179 (V): CB 33.839 33.839 33.973 -0.134 RESID 179 (V): H 8.658 8.658 8.418 0.240 RESID 180 (K): N 122.543 122.543 120.624 1.919 RESID 180 (K): HA 5.107 5.107 4.599 0.508 RESID 180 (K): C 175.889 175.889 175.802 0.087 RESID 180 (K): CA 54.156 54.156 55.667 -1.511 RESID 180 (K): CB 35.255 35.255 33.800 1.455 RESID 180 (K): H 8.588 8.588 8.432 0.156 RESID 181 (C): N 120.405 120.405 122.572 -2.167 RESID 181 (C): HA 6.024 6.024 5.076 0.948 RESID 181 (C): C 172.583 172.583 173.638 -1.055 RESID 181 (C): CA 56.002 56.002 59.462 -3.460 RESID 181 (C): CB 31.560 31.560 28.024 3.536 RESID 181 (C): H 9.202 9.202 8.606 0.596 RESID 182 (Y): N 118.589 118.589 122.115 -3.526 RESID 182 (Y): HA 4.546 4.546 4.952 -0.406 RESID 182 (Y): C 173.983 173.983 175.416 -1.433 RESID 182 (Y): CA 56.014 56.014 57.647 -1.633 RESID 182 (Y): CB 38.852 38.852 39.720 -0.868 RESID 182 (Y): H 8.490 8.490 8.134 0.356 RESID 183 (W): N 120.355 120.355 122.715 -2.360 RESID 183 (W): HA 4.638 4.638 4.325 0.313 RESID 183 (W): C 177.492 177.492 177.172 0.320 RESID 183 (W): CA 58.638 58.638 58.906 -0.268 RESID 183 (W): CB 30.246 30.246 28.118 2.128 RESID 183 (W): H 7.784 7.784 8.084 -0.300 RESID 184 (G): N 109.318 109.318 108.830 0.488 RESID 184 (G): C 171.844 171.844 174.406 -2.562 RESID 184 (G): CA 44.710 44.710 46.608 -1.898 RESID 184 (G): H 9.058 9.058 8.090 0.968 RESID 185 (K): N 125.469 125.469 120.495 4.974 RESID 185 (K): HA 4.189 4.189 4.292 -0.103 RESID 185 (K): CA 57.779 57.779 56.449 1.330 RESID 185 (K): CB 33.931 33.931 33.223 0.708 RESID 185 (K): H 7.365 7.365 7.413 -0.048 N HA C CA CB H RESID 91 (S): -2.767 0.587 ----- -1.655 1.670 -0.623 RESID 92 (T): 2.400 -0.270 0.131 0.371 0.305 0.145 RESID 93 (Y): 4.205 0.111 0.953 -2.079 0.106 -0.365 RESID 94 (E): 7.753 -0.994 1.549 2.346 -2.100 1.064 RESID 95 (S): 1.129 -0.500 1.688 1.845 -3.132 -0.835 RESID 96 (N): -7.753 -0.815 0.562 0.525 -0.896 -0.166 RESID 97 (T): -7.077 -0.788 1.442 1.181 -1.737 -1.451 RESID 98 (K): -5.409 -0.365 1.664 1.579 -2.038 -1.184 RESID 99 (Q): -4.775 -0.787 1.337 2.134 -0.471 0.192 RESID 100 (L): 0.516 -0.389 1.738 1.348 ----- -0.440 RESID 101 (S): 2.345 0.682 1.049 -2.877 2.396 0.376 RESID 102 (Y): 7.020 -0.800 -0.259 4.184 -0.573 1.287 RESID 103 (D): -7.791 -0.879 1.599 6.679 -1.740 -0.271 RESID 104 (E): ----- -0.154 2.311 0.364 0.363 ----- RESID 105 (V): 3.283 -0.145 4.225 1.599 0.671 -0.337 RESID 106 (V): 2.141 -0.741 1.041 5.180 -1.201 0.789 RESID 107 (N): -6.696 -0.056 -0.916 2.818 -1.284 -2.081 RESID 108 (Q): -5.609 0.424 -2.905 -4.710 1.042 -1.202 RESID 109 (S): -5.368 0.031 -3.771 -6.460 2.906 -1.507 RESID 110 (S): 0.338 0.235 ----- -5.615 0.352 0.059 RESID 111 (P): ----- -1.254 -2.940 -3.169 -0.069 ----- RESID 112 (S): -6.600 0.222 -2.290 -3.376 0.466 -0.812 RESID 113 (N): 5.699 -0.014 -0.304 -1.672 -0.211 0.298 RESID 114 (C): 8.654 0.433 -2.688 -3.466 3.047 1.339 RESID 115 (T): 9.615 0.441 -3.244 -0.456 0.576 0.239 RESID 116 (V): 5.300 -0.208 -1.128 -5.847 4.835 1.308 RESID 117 (Y): ----- 0.552 -3.547 -3.534 1.982 ----- RESID 118 (C): 9.358 0.736 -2.147 -4.183 -0.262 0.608 RESID 119 (G): 11.723 ----- 0.053 -2.052 ----- 0.856 RESID 120 (G): -5.031 ----- 0.710 -0.033 ----- -1.215 RESID 121 (V): -2.941 -0.316 -0.972 0.458 -2.218 -0.323 RESID 122 (T): -8.300 -0.056 -0.553 0.365 -1.438 -2.031 RESID 123 (S): 1.568 0.176 1.964 -0.272 -0.903 -0.197 RESID 124 (G): -1.631 ----- 2.119 1.105 ----- 0.250 RESID 125 (L): -1.058 -0.673 1.543 2.822 -3.813 -0.956 RESID 126 (T): -2.570 0.074 0.593 -1.245 0.993 -1.410 RESID 127 (E): -4.419 -0.446 2.904 3.081 0.393 0.807 RESID 128 (Q): -6.885 -0.723 3.581 5.987 -3.939 0.590 RESID 129 (L): -0.084 -0.243 3.584 3.181 -0.779 -0.590 RESID 130 (M): -6.969 0.314 1.125 0.186 5.298 -1.253 RESID 131 (R): 3.574 -0.537 1.416 2.532 -1.482 0.782 RESID 132 (Q): 4.437 -0.267 0.336 2.600 -1.752 -0.012 RESID 133 (T): -4.115 -0.141 1.576 3.936 ----- -0.772 RESID 134 (F): -6.265 0.185 0.466 6.633 -0.703 0.797 RESID 135 (S): 2.650 0.127 ----- 3.387 -0.890 0.072 RESID 136 (P): ----- -0.311 -0.341 2.931 -0.621 ----- RESID 137 (F): -7.184 -0.289 1.410 0.959 ----- -0.853 RESID 138 (G): 0.204 ----- -1.420 2.427 ----- 0.484 RESID 139 (Q): 1.538 -0.369 2.880 0.271 ----- 0.173 RESID 140 (I): 11.008 -1.420 2.298 1.440 -4.706 -0.202 RESID 141 (M): 5.583 0.102 1.969 -0.173 -3.608 0.175 RESID 142 (E): -7.031 -0.986 -2.574 1.551 3.022 -1.457 RESID 143 (I): 1.237 -0.163 -2.869 0.238 1.212 -0.302 RESID 144 (R): 5.431 0.263 -1.197 -5.319 2.226 0.485 RESID 145 (V): 1.896 0.064 -2.922 -0.839 -0.199 0.810 RESID 146 (F): -2.879 0.655 ----- -7.242 -1.207 -0.867 RESID 147 (P): ----- -0.424 -0.912 1.295 1.070 ----- RESID 148 (D): -4.505 0.030 -1.088 -2.559 -0.886 0.330 RESID 149 (K): -2.784 2.071 -0.635 -3.720 3.558 0.182 RESID 150 (G): 0.567 ----- -4.712 -1.443 ----- 0.128 RESID 151 (Y): -6.738 1.579 -5.478 -6.920 4.126 -1.123 RESID 152 (S): -1.869 1.069 -4.736 -5.887 5.100 0.825 RESID 153 (F): 0.695 1.787 -2.903 -5.968 3.655 0.506 RESID 154 (V): 5.468 0.460 -5.363 -4.110 2.126 0.881 RESID 155 (R): 10.307 0.865 -1.470 -3.047 2.534 0.595 RESID 156 (F): 7.325 1.100 -0.664 2.430 3.658 1.720 RESID 157 (N): -2.347 0.193 0.198 0.668 ----- 0.334 RESID 158 (S): -6.777 0.866 1.040 -1.069 ----- -0.850 RESID 159 (H): 7.448 -0.014 1.507 5.334 -2.570 2.064 RESID 160 (E): -5.932 -0.310 2.835 4.757 0.395 0.315 RESID 161 (S): -4.714 -0.370 -0.333 5.890 -0.851 0.079 RESID 162 (A): -8.082 -0.698 0.199 2.387 ----- -1.346 RESID 163 (A): -6.391 -1.182 3.114 2.817 ----- -1.057 RESID 164 (H): -4.169 -0.742 4.098 5.716 -4.275 0.873 RESID 165 (A): -2.648 -2.153 1.304 3.655 0.647 0.164 RESID 166 (I): -2.086 -1.368 3.125 6.876 -2.210 -0.262 RESID 167 (V): -6.301 -0.929 3.358 4.976 -3.824 -1.343 RESID 168 (S): -3.900 -1.304 1.464 5.405 -1.815 -0.799 RESID 169 (V): -1.740 -0.556 3.038 1.246 -2.164 -0.479 RESID 170 (N): 2.411 -1.040 0.831 5.955 1.683 -1.234 RESID 171 (G): -1.847 ----- -0.425 1.481 ----- -0.432 RESID 172 (T): -6.649 0.588 -3.847 -1.520 2.410 0.055 RESID 173 (T): -0.179 1.141 1.632 -3.072 1.773 -0.288 RESID 174 (I): 6.429 -0.428 1.304 2.888 2.023 1.300 RESID 175 (E): ----- -0.831 0.888 2.098 -1.665 ----- RESID 176 (G): ----- ----- 0.348 0.277 ----- ----- RESID 177 (H): -1.847 0.055 -0.022 0.003 0.654 -0.379 RESID 178 (V): ----- -0.065 2.542 1.477 -0.872 ----- RESID 179 (V): 0.384 0.604 1.054 -1.601 -0.134 0.240 RESID 180 (K): 1.919 0.508 0.087 -1.511 1.455 0.156 RESID 181 (C): -2.167 0.948 -1.055 -3.460 3.536 0.596 RESID 182 (Y): -3.526 -0.406 -1.433 -1.633 -0.868 0.356 RESID 183 (W): -2.360 0.313 0.320 -0.268 2.128 -0.300 RESID 184 (G): 0.488 ----- -2.562 -1.898 ----- 0.968 RESID 185 (K): 4.974 -0.103 ----- 1.330 0.708 -0.048 DATA CS_STAT_INFO N RMS: 5.209 ppm Count: 88 Average Difference: 0.550 +/- 5.210 ppm DATA CS_STAT_INFO HA RMS: 0.705 ppm Count: 104 Average Difference: 0.109 +/- 0.700 ppm DATA CS_STAT_INFO C RMS: 2.211 ppm Count: 91 Average Difference: -0.103 +/- 2.220 ppm DATA CS_STAT_INFO CA RMS: 3.388 ppm Count: 96 Average Difference: -0.337 +/- 3.389 ppm DATA CS_STAT_INFO CB RMS: 2.243 ppm Count: 80 Average Difference: -0.153 +/- 2.252 ppm DATA CS_STAT_INFO HN RMS: 0.853 ppm Count: 88 Average Difference: 0.075 +/- 0.855 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 121.247 0.240 RESID 90 (K): HA 4.287 4.287 4.366 -0.079 RESID 90 (K): C 176.659 176.659 177.806 -1.147 RESID 90 (K): CA 56.379 56.379 58.781 -2.402 RESID 90 (K): CB 33.029 33.029 32.661 0.368 RESID 90 (K): H 8.419 8.419 8.684 -0.265 RESID 91 (S): N 116.987 116.987 112.832 4.155 RESID 91 (S): HA 4.499 4.499 4.571 -0.072 RESID 91 (S): CA 58.118 58.118 58.104 0.014 RESID 91 (S): CB 63.917 63.917 63.647 0.270 RESID 91 (S): H 8.377 8.377 7.926 0.451 RESID 92 (T): N 115.637 115.637 114.141 1.496 RESID 92 (T): HA 4.301 4.301 4.132 0.169 RESID 92 (T): C 174.252 174.252 174.220 0.032 RESID 92 (T): CA 62.008 62.008 62.174 -0.166 RESID 92 (T): CB 69.664 69.664 68.225 1.439 RESID 92 (T): H 8.157 8.157 8.438 -0.281 RESID 93 (Y): N 121.749 121.749 119.005 2.744 RESID 93 (Y): HA 4.565 4.565 4.353 0.212 RESID 93 (Y): C 175.709 175.709 175.153 0.556 RESID 93 (Y): CA 57.989 57.989 59.307 -1.318 RESID 93 (Y): CB 38.725 38.725 38.275 0.450 RESID 93 (Y): H 8.135 8.135 8.562 -0.427 RESID 94 (E): N 122.518 122.518 117.967 4.551 RESID 94 (E): HA 4.274 4.274 4.577 -0.303 RESID 94 (E): C 176.145 176.145 175.683 0.462 RESID 94 (E): CA 56.408 56.408 56.657 -0.249 RESID 94 (E): CB 30.467 30.467 30.336 0.131 RESID 94 (E): H 8.227 8.227 7.793 0.434 RESID 95 (S): N 116.709 116.709 118.174 -1.465 RESID 95 (S): HA 4.415 4.415 4.633 -0.218 RESID 95 (S): C 174.420 174.420 172.000 2.420 RESID 95 (S): CA 58.355 58.355 56.199 2.156 RESID 95 (S): CB 63.834 63.834 66.997 -3.163 RESID 95 (S): H 8.284 8.284 8.080 0.204 RESID 96 (N): N 120.886 120.886 123.761 -2.875 RESID 96 (N): HA 4.800 4.800 5.650 -0.850 RESID 96 (N): C 175.387 175.387 174.479 0.908 RESID 96 (N): CA 53.381 53.381 51.759 1.622 RESID 96 (N): CB 38.754 38.754 40.374 -1.620 RESID 96 (N): H 8.502 8.502 8.087 0.415 RESID 97 (T): N 114.308 114.308 116.717 -2.409 RESID 97 (T): HA 4.325 4.325 4.918 -0.593 RESID 97 (T): C 174.335 174.335 173.275 1.060 RESID 97 (T): CA 62.018 62.018 60.693 1.325 RESID 97 (T): CB 69.721 69.721 71.216 -1.495 RESID 97 (T): H 8.113 8.113 9.337 -1.224 RESID 98 (K): N 123.883 123.883 129.706 -5.823 RESID 98 (K): HA 4.323 4.323 4.572 -0.249 RESID 98 (K): C 176.184 176.184 174.468 1.716 RESID 98 (K): CA 56.296 56.296 54.173 2.123 RESID 98 (K): CB 32.962 32.962 34.788 -1.826 RESID 98 (K): H 8.251 8.251 9.091 -0.840 RESID 99 (Q): N 122.619 122.619 128.027 -5.408 RESID 99 (Q): HA 4.360 4.360 5.050 -0.690 RESID 99 (Q): C 175.905 175.905 174.959 0.946 RESID 99 (Q): CA 55.630 55.630 53.669 1.961 RESID 99 (Q): CB 29.624 29.624 29.505 0.119 RESID 99 (Q): H 8.386 8.386 8.346 0.040 RESID 100 (L): N 124.410 124.410 124.804 -0.394 RESID 100 (L): HA 4.468 4.468 4.457 0.011 RESID 100 (L): C 176.570 176.570 174.891 1.679 RESID 100 (L): CA 54.811 54.811 52.672 2.139 RESID 100 (L): H 8.459 8.459 8.661 -0.202 RESID 101 (S): N 116.072 116.072 116.231 -0.159 RESID 101 (S): HA 4.737 4.737 4.030 0.707 RESID 101 (S): C 175.146 175.146 173.226 1.920 RESID 101 (S): CA 56.621 56.621 59.141 -2.520 RESID 101 (S): CB 65.176 65.176 62.397 2.780 RESID 101 (S): H 8.642 8.642 8.389 0.253 RESID 102 (Y): N 126.261 126.261 120.966 5.295 RESID 102 (Y): HA 3.782 3.782 4.575 -0.793 RESID 102 (Y): C 175.344 175.344 175.622 -0.278 RESID 102 (Y): CA 62.804 62.804 57.637 5.167 RESID 102 (Y): CB 38.239 38.239 38.823 -0.584 RESID 102 (Y): H 9.316 9.316 8.249 1.067 RESID 103 (D): N 116.143 116.143 126.358 -10.215 RESID 103 (D): HA 4.118 4.118 4.723 -0.605 RESID 103 (D): C 177.732 177.732 175.889 1.843 RESID 103 (D): CA 57.134 57.134 52.342 4.792 RESID 103 (D): CB 40.534 40.534 40.232 0.302 RESID 103 (D): H 8.406 8.406 8.474 -0.068 RESID 104 (E): HA 4.184 4.184 4.398 -0.214 RESID 104 (E): C 178.809 178.809 176.915 1.894 RESID 104 (E): CA 58.529 58.529 58.320 0.209 RESID 104 (E): CB 30.218 30.218 29.991 0.227 RESID 105 (V): N 120.479 120.479 114.855 5.624 RESID 105 (V): HA 3.847 3.847 3.932 -0.085 RESID 105 (V): C 180.157 180.157 176.180 3.977 RESID 105 (V): CA 66.246 66.246 63.416 2.830 RESID 105 (V): CB 32.381 32.381 31.488 0.893 RESID 105 (V): H 8.226 8.226 8.387 -0.161 RESID 106 (V): N 119.497 119.497 117.629 1.868 RESID 106 (V): HA 3.763 3.763 4.308 -0.545 RESID 106 (V): C 176.053 176.053 175.954 0.099 RESID 106 (V): CA 65.425 65.425 60.348 5.077 RESID 106 (V): CB 31.277 31.277 33.301 -2.024 RESID 106 (V): H 8.895 8.895 7.828 1.067 RESID 107 (N): N 116.913 116.913 121.336 -4.423 RESID 107 (N): HA 5.089 5.089 5.321 -0.232 RESID 107 (N): C 175.311 175.311 176.454 -1.143 RESID 107 (N): CA 53.506 53.506 50.190 3.316 RESID 107 (N): CB 39.807 39.807 41.129 -1.322 RESID 107 (N): H 7.095 7.095 9.761 -2.666 RESID 108 (Q): N 118.556 118.556 124.195 -5.639 RESID 108 (Q): HA 4.280 4.280 3.934 0.346 RESID 108 (Q): C 174.809 174.809 177.627 -2.818 RESID 108 (Q): CA 56.581 56.581 60.651 -4.070 RESID 108 (Q): CB 29.734 29.734 28.638 1.096 RESID 108 (Q): H 7.659 7.659 8.847 -1.188 RESID 109 (S): N 109.897 109.897 115.521 -5.624 RESID 109 (S): HA 4.193 4.193 4.128 0.065 RESID 109 (S): C 172.760 172.760 176.444 -3.684 RESID 109 (S): CA 55.580 55.580 61.537 -5.957 RESID 109 (S): CB 64.828 64.828 62.324 2.504 RESID 109 (S): H 7.150 7.150 8.117 -0.967 RESID 110 (S): N 115.895 115.895 115.838 0.057 RESID 110 (S): HA 4.505 4.505 4.247 0.258 RESID 110 (S): CA 56.188 56.188 61.593 -5.405 RESID 110 (S): CB 63.205 63.205 63.092 0.113 RESID 110 (S): H 8.067 8.067 7.574 0.493 RESID 111 (P): HA 2.847 2.847 4.121 -1.274 RESID 111 (P): C 176.144 176.144 179.299 -3.155 RESID 111 (P): CA 64.145 64.145 67.562 -3.417 RESID 111 (P): CB 31.318 31.318 31.467 -0.149 RESID 112 (S): N 108.152 108.152 114.865 -6.713 RESID 112 (S): HA 4.290 4.290 4.080 0.210 RESID 112 (S): C 174.889 174.889 177.194 -2.305 RESID 112 (S): CA 58.426 58.426 61.769 -3.343 RESID 112 (S): CB 63.343 63.343 62.890 0.453 RESID 112 (S): H 7.385 7.385 8.184 -0.799 RESID 113 (N): N 122.412 122.412 117.105 5.307 RESID 113 (N): HA 4.691 4.691 4.653 0.038 RESID 113 (N): C 176.514 176.514 177.334 -0.820 RESID 113 (N): CA 53.757 53.757 55.563 -1.806 RESID 113 (N): CB 37.703 37.703 37.866 -0.163 RESID 113 (N): H 8.050 8.050 8.031 0.019 RESID 114 (C): N 125.846 125.846 117.462 8.384 RESID 114 (C): HA 4.924 4.924 4.198 0.726 RESID 114 (C): C 174.176 174.176 176.595 -2.419 RESID 114 (C): CA 58.017 58.017 61.476 -3.459 RESID 114 (C): CB 31.107 31.107 28.030 3.077 RESID 114 (C): H 9.583 9.583 8.231 1.352 RESID 115 (T): N 120.417 120.417 110.774 9.643 RESID 115 (T): HA 5.135 5.135 4.640 0.495 RESID 115 (T): C 172.689 172.689 175.643 -2.954 RESID 115 (T): CA 63.582 63.582 64.296 -0.714 RESID 115 (T): CB 69.700 69.700 69.207 0.493 RESID 115 (T): H 8.876 8.876 8.508 0.368 RESID 116 (V): N 126.183 126.183 120.382 5.801 RESID 116 (V): HA 4.267 4.267 4.266 0.001 RESID 116 (V): C 174.423 174.423 175.941 -1.518 RESID 116 (V): CA 60.660 60.660 66.003 -5.343 RESID 116 (V): CB 34.283 34.283 29.388 4.895 RESID 116 (V): H 9.360 9.360 7.706 1.654 RESID 117 (Y): HA 4.942 4.942 4.343 0.599 RESID 117 (Y): C 173.666 173.666 175.211 -1.545 RESID 117 (Y): CA 56.629 56.629 59.609 -2.980 RESID 117 (Y): CB 39.879 39.879 37.962 1.917 RESID 118 (C): N 127.771 127.771 116.430 11.341 RESID 118 (C): HA 5.217 5.217 4.697 0.520 RESID 118 (C): C 173.164 173.164 175.042 -1.878 RESID 118 (C): CA 56.883 56.883 59.377 -2.494 RESID 118 (C): CB 28.497 28.497 29.165 -0.668 RESID 118 (C): H 8.399 8.399 7.495 0.904 RESID 119 (G): N 116.310 116.310 105.131 11.179 RESID 119 (G): C 172.772 172.772 172.511 0.261 RESID 119 (G): CA 43.474 43.474 45.699 -2.225 RESID 119 (G): H 9.383 9.383 7.816 1.567 RESID 120 (G): N 105.295 105.295 109.635 -4.340 RESID 120 (G): C 175.178 175.178 174.293 0.885 RESID 120 (G): CA 44.575 44.575 45.355 -0.780 RESID 120 (G): H 8.098 8.098 9.483 -1.385 RESID 121 (V): N 122.520 122.520 124.890 -2.370 RESID 121 (V): HA 3.716 3.716 3.990 -0.274 RESID 121 (V): C 175.090 175.090 175.991 -0.901 RESID 121 (V): CA 60.729 60.729 61.920 -1.192 RESID 121 (V): CB 28.700 28.700 32.606 -3.906 RESID 121 (V): H 8.235 8.235 8.581 -0.346 RESID 122 (T): N 113.335 113.335 120.280 -6.945 RESID 122 (T): HA 3.784 3.784 4.496 -0.712 RESID 122 (T): C 173.764 173.764 174.391 -0.627 RESID 122 (T): CA 63.643 63.643 63.750 -0.107 RESID 122 (T): CB 68.030 68.030 70.393 -2.363 RESID 122 (T): H 6.669 6.669 9.057 -2.388 RESID 123 (S): N 114.241 114.241 113.578 0.663 RESID 123 (S): HA 4.616 4.616 4.531 0.085 RESID 123 (S): C 173.441 173.441 171.779 1.662 RESID 123 (S): CA 57.942 57.942 58.386 -0.444 RESID 123 (S): CB 65.215 65.215 66.261 -1.046 RESID 123 (S): H 7.098 7.098 7.607 -0.509 RESID 124 (G): N 106.902 106.902 109.095 -2.193 RESID 124 (G): C 174.210 174.210 172.321 1.889 RESID 124 (G): CA 45.578 45.578 44.471 1.107 RESID 124 (G): H 8.590 8.590 8.478 0.112 RESID 125 (L): N 119.146 119.146 120.955 -1.809 RESID 125 (L): HA 3.969 3.969 4.690 -0.721 RESID 125 (L): C 175.331 175.331 173.930 1.401 RESID 125 (L): CA 56.925 56.925 54.111 2.814 RESID 125 (L): CB 40.935 40.935 44.898 -3.963 RESID 125 (L): H 8.039 8.039 9.197 -1.158 RESID 126 (T): N 114.805 114.805 116.539 -1.734 RESID 126 (T): HA 4.634 4.634 4.478 0.156 RESID 126 (T): C 174.370 174.370 173.767 0.603 RESID 126 (T): CA 58.680 58.680 60.023 -1.343 RESID 126 (T): CB 73.251 73.251 72.191 1.060 RESID 126 (T): H 6.730 6.730 8.073 -1.343 RESID 127 (E): N 122.658 122.658 127.251 -4.593 RESID 127 (E): HA 3.642 3.642 4.180 -0.538 RESID 127 (E): C 178.016 178.016 175.099 2.917 RESID 127 (E): CA 60.383 60.383 56.889 3.494 RESID 127 (E): CB 28.979 28.979 28.220 0.759 RESID 127 (E): H 9.373 9.373 8.498 0.875 RESID 128 (Q): N 119.097 119.097 125.744 -6.647 RESID 128 (Q): HA 3.998 3.998 4.818 -0.820 RESID 128 (Q): C 177.841 177.841 174.573 3.268 RESID 128 (Q): CA 59.199 59.199 52.933 6.266 RESID 128 (Q): CB 27.581 27.581 31.622 -4.041 RESID 128 (Q): H 8.631 8.631 7.829 0.802 RESID 129 (L): N 121.528 121.528 121.471 0.057 RESID 129 (L): HA 4.229 4.229 4.298 -0.069 RESID 129 (L): C 181.196 181.196 177.296 3.900 RESID 129 (L): CA 57.562 57.562 55.497 2.065 RESID 129 (L): CB 42.574 42.574 43.484 -0.910 RESID 129 (L): H 8.201 8.201 8.601 -0.400 RESID 130 (M): N 118.544 118.544 124.953 -6.409 RESID 130 (M): HA 4.594 4.594 4.201 0.393 RESID 130 (M): C 177.882 177.882 176.895 0.987 RESID 130 (M): CA 57.276 57.276 58.102 -0.826 RESID 130 (M): CB 36.491 36.491 32.242 4.249 RESID 130 (M): H 7.666 7.666 8.672 -1.006 RESID 131 (R): N 123.117 123.117 118.350 4.767 RESID 131 (R): HA 3.795 3.795 4.391 -0.596 RESID 131 (R): C 179.170 179.170 177.743 1.427 RESID 131 (R): CA 60.727 60.727 58.133 2.594 RESID 131 (R): CB 29.440 29.440 30.793 -1.353 RESID 131 (R): H 8.995 8.995 8.174 0.821 RESID 132 (Q): N 119.482 119.482 114.101 5.381 RESID 132 (Q): HA 4.084 4.084 4.405 -0.321 RESID 132 (Q): C 177.996 177.996 177.348 0.648 RESID 132 (Q): CA 58.744 58.744 56.451 2.293 RESID 132 (Q): CB 28.682 28.682 30.265 -1.583 RESID 132 (Q): H 8.700 8.700 8.854 -0.154 RESID 133 (T): N 113.839 113.839 117.230 -3.391 RESID 133 (T): HA 3.760 3.760 3.968 -0.208 RESID 133 (T): C 174.783 174.783 173.565 1.218 RESID 133 (T): CA 66.475 66.475 62.830 3.645 RESID 133 (T): H 7.747 7.747 7.871 -0.124 RESID 134 (F): N 113.872 113.872 120.061 -6.189 RESID 134 (F): HA 5.145 5.145 4.823 0.322 RESID 134 (F): C 176.018 176.018 175.820 0.198 RESID 134 (F): CA 61.427 61.427 55.936 5.491 RESID 134 (F): CB 40.207 40.207 39.951 0.256 RESID 134 (F): H 8.290 8.290 7.355 0.935 RESID 135 (S): N 118.855 118.855 121.211 -2.356 RESID 135 (S): HA 4.617 4.617 4.176 0.441 RESID 135 (S): CA 62.910 62.910 60.387 2.523 RESID 135 (S): CB 62.881 62.881 63.184 -0.303 RESID 135 (S): H 8.443 8.443 8.649 -0.206 RESID 136 (P): HA 4.167 4.167 4.394 -0.227 RESID 136 (P): C 177.396 177.396 177.525 -0.129 RESID 136 (P): CA 65.260 65.260 63.514 1.746 RESID 136 (P): CB 31.453 31.453 31.931 -0.478 RESID 137 (F): N 111.037 111.037 117.773 -6.736 RESID 137 (F): HA 4.294 4.294 4.458 -0.164 RESID 137 (F): C 175.425 175.425 174.515 0.910 RESID 137 (F): CA 59.062 59.062 58.018 1.044 RESID 137 (F): H 7.457 7.457 8.290 -0.833 RESID 138 (G): N 106.014 106.014 106.564 -0.550 RESID 138 (G): C 170.556 170.556 172.057 -1.501 RESID 138 (G): CA 45.007 45.007 42.559 2.448 RESID 138 (G): H 7.704 7.704 7.242 0.462 RESID 139 (Q): N 119.012 119.012 116.998 2.014 RESID 139 (Q): HA 4.332 4.332 4.881 -0.549 RESID 139 (Q): C 175.168 175.168 172.291 2.877 RESID 139 (Q): CA 55.901 55.901 55.531 0.370 RESID 139 (Q): H 8.458 8.458 7.977 0.481 RESID 140 (I): N 127.533 127.533 116.692 10.841 RESID 140 (I): HA 3.659 3.659 5.299 -1.640 RESID 140 (I): C 176.469 176.469 174.394 2.075 RESID 140 (I): CA 61.785 61.785 60.032 1.753 RESID 140 (I): CB 38.591 38.591 43.202 -4.611 RESID 140 (I): H 8.684 8.684 9.058 -0.374 RESID 141 (M): N 125.804 125.804 120.535 5.269 RESID 141 (M): HA 4.707 4.707 4.798 -0.091 RESID 141 (M): C 176.718 176.718 174.963 1.755 RESID 141 (M): CA 54.065 54.065 53.907 0.157 RESID 141 (M): CB 31.967 31.967 34.918 -2.951 RESID 141 (M): H 9.451 9.451 9.219 0.232 RESID 142 (E): N 118.735 118.735 127.508 -8.773 RESID 142 (E): HA 4.390 4.390 5.170 -0.780 RESID 142 (E): C 173.084 173.084 175.777 -2.693 RESID 142 (E): CA 56.207 56.207 55.887 0.320 RESID 142 (E): CB 33.127 33.127 30.755 2.372 RESID 142 (E): H 7.431 7.431 9.112 -1.681 RESID 143 (I): N 125.550 125.550 124.947 0.603 RESID 143 (I): HA 4.685 4.685 4.672 0.013 RESID 143 (I): C 174.534 174.534 177.412 -2.878 RESID 143 (I): CA 60.617 60.617 61.514 -0.897 RESID 143 (I): CB 41.337 41.337 39.917 1.420 RESID 143 (I): H 8.688 8.688 9.196 -0.508 RESID 144 (R): N 126.173 126.173 122.737 3.436 RESID 144 (R): HA 4.700 4.700 3.998 0.702 RESID 144 (R): C 175.488 175.488 174.803 0.685 RESID 144 (R): CA 54.184 54.184 58.496 -4.312 RESID 144 (R): CB 33.211 33.211 31.980 1.231 RESID 144 (R): H 8.804 8.804 9.089 -0.285 RESID 145 (V): N 118.486 118.486 116.147 2.339 RESID 145 (V): HA 4.412 4.412 4.500 -0.088 RESID 145 (V): C 173.632 173.632 176.143 -2.511 RESID 145 (V): CA 60.061 60.061 61.274 -1.213 RESID 145 (V): CB 34.491 34.491 34.484 0.007 RESID 145 (V): H 8.681 8.681 7.530 1.151 RESID 146 (F): N 120.302 120.302 122.897 -2.595 RESID 146 (F): HA 4.851 4.851 4.069 0.782 RESID 146 (F): CA 54.599 54.599 62.043 -7.444 RESID 146 (F): CB 37.341 37.341 38.559 -1.218 RESID 146 (F): H 8.016 8.016 8.175 -0.159 RESID 147 (P): HA 4.114 4.114 4.118 -0.004 RESID 147 (P): C 178.002 178.002 179.211 -1.209 RESID 147 (P): CA 65.967 65.967 65.751 0.216 RESID 147 (P): CB 31.929 31.929 31.410 0.519 RESID 148 (D): N 115.029 115.029 120.646 -5.617 RESID 148 (D): HA 4.421 4.421 4.373 0.048 RESID 148 (D): C 176.722 176.722 178.167 -1.445 RESID 148 (D): CA 55.640 55.640 58.014 -2.374 RESID 148 (D): CB 39.178 39.178 40.440 -1.262 RESID 148 (D): H 8.949 8.949 8.191 0.758 RESID 149 (K): N 116.658 116.658 119.233 -2.575 RESID 149 (K): HA 4.572 4.572 2.704 1.868 RESID 149 (K): C 177.412 177.412 178.053 -0.641 RESID 149 (K): CA 54.909 54.909 59.117 -4.208 RESID 149 (K): CB 34.907 34.907 32.052 2.855 RESID 149 (K): H 7.351 7.351 7.847 -0.496 RESID 150 (G): N 107.403 107.403 107.489 -0.086 RESID 150 (G): C 172.439 172.439 176.956 -4.517 RESID 150 (G): CA 46.678 46.678 47.668 -0.990 RESID 150 (G): H 7.867 7.867 8.062 -0.195 RESID 151 (Y): N 113.234 113.234 119.641 -6.407 RESID 151 (Y): HA 5.819 5.819 4.263 1.556 RESID 151 (Y): C 171.953 171.953 177.786 -5.833 RESID 151 (Y): CA 54.342 54.342 61.102 -6.760 RESID 151 (Y): CB 42.260 42.260 38.210 4.050 RESID 151 (Y): H 7.047 7.047 8.188 -1.141 RESID 152 (S): N 113.381 113.381 115.109 -1.728 RESID 152 (S): HA 5.188 5.188 4.006 1.182 RESID 152 (S): C 172.548 172.548 176.413 -3.865 RESID 152 (S): CA 55.136 55.136 61.098 -5.962 RESID 152 (S): CB 67.732 67.732 62.934 4.798 RESID 152 (S): H 8.552 8.552 7.462 1.090 RESID 153 (F): N 119.703 119.703 118.511 1.192 RESID 153 (F): HA 5.820 5.820 3.751 2.069 RESID 153 (F): C 175.155 175.155 177.997 -2.842 RESID 153 (F): CA 55.818 55.818 62.165 -6.347 RESID 153 (F): CB 42.465 42.465 38.338 4.127 RESID 153 (F): H 8.674 8.674 8.304 0.370 RESID 154 (V): N 123.707 123.707 118.316 5.391 RESID 154 (V): HA 4.269 4.269 3.746 0.523 RESID 154 (V): C 173.083 173.083 179.165 -6.082 RESID 154 (V): CA 61.253 61.253 65.151 -3.898 RESID 154 (V): CB 34.005 34.005 31.077 2.928 RESID 154 (V): H 9.116 9.116 8.173 0.943 RESID 155 (R): N 128.410 128.410 119.365 9.045 RESID 155 (R): HA 5.167 5.167 3.933 1.234 RESID 155 (R): C 175.835 175.835 177.786 -1.951 RESID 155 (R): CA 54.916 54.916 58.054 -3.138 RESID 155 (R): CB 33.520 33.520 30.077 3.443 RESID 155 (R): H 8.948 8.948 7.615 1.333 RESID 156 (F): N 126.351 126.351 117.166 9.185 RESID 156 (F): HA 5.368 5.368 4.435 0.933 RESID 156 (F): C 174.622 174.622 175.919 -1.297 RESID 156 (F): CA 58.181 58.181 57.146 1.035 RESID 156 (F): CB 42.691 42.691 38.792 3.899 RESID 156 (F): H 8.998 8.998 7.987 1.011 RESID 157 (N): N 115.957 115.957 119.182 -3.225 RESID 157 (N): HA 4.825 4.825 4.548 0.277 RESID 157 (N): C 174.833 174.833 174.388 0.445 RESID 157 (N): CA 53.497 53.497 53.099 0.398 RESID 157 (N): H 8.613 8.613 7.539 1.074 RESID 158 (S): N 110.911 110.911 115.634 -4.723 RESID 158 (S): HA 5.095 5.095 4.168 0.927 RESID 158 (S): C 174.009 174.009 172.547 1.462 RESID 158 (S): CA 56.643 56.643 57.662 -1.019 RESID 158 (S): H 7.425 7.425 7.968 -0.543 RESID 159 (H): N 125.829 125.829 119.030 6.799 RESID 159 (H): HA 4.674 4.674 4.738 -0.064 RESID 159 (H): C 176.628 176.628 174.060 2.568 RESID 159 (H): CA 58.865 58.865 53.198 5.667 RESID 159 (H): CB 29.143 29.143 33.257 -4.114 RESID 159 (H): H 9.384 9.384 7.376 2.008 RESID 160 (E): N 119.198 119.198 124.478 -5.280 RESID 160 (E): HA 4.099 4.099 4.564 -0.465 RESID 160 (E): C 178.795 178.795 176.391 2.404 RESID 160 (E): CA 60.821 60.821 55.804 5.016 RESID 160 (E): CB 28.971 28.971 29.003 -0.032 RESID 160 (E): H 9.151 9.151 8.884 0.267 RESID 161 (S): N 116.669 116.669 120.654 -3.985 RESID 161 (S): HA 4.276 4.276 4.824 -0.548 RESID 161 (S): C 174.409 174.409 174.978 -0.569 RESID 161 (S): CA 62.872 62.872 56.700 6.172 RESID 161 (S): CB 62.689 62.689 63.491 -0.802 RESID 161 (S): H 7.947 7.947 8.190 -0.243 RESID 162 (A): N 121.401 121.401 130.393 -8.992 RESID 162 (A): HA 3.297 3.297 3.902 -0.605 RESID 162 (A): C 177.230 177.230 177.257 -0.027 RESID 162 (A): CA 54.381 54.381 52.931 1.450 RESID 162 (A): H 6.769 6.769 8.516 -1.747 RESID 163 (A): N 118.561 118.561 124.351 -5.790 RESID 163 (A): HA 3.406 3.406 4.474 -1.068 RESID 163 (A): C 179.076 179.076 176.682 2.394 RESID 163 (A): CA 54.714 54.714 52.198 2.516 RESID 163 (A): H 8.003 8.003 8.144 -0.141 RESID 164 (H): N 115.038 115.038 118.947 -3.909 RESID 164 (H): HA 4.272 4.272 5.278 -1.006 RESID 164 (H): C 176.999 176.999 173.246 3.753 RESID 164 (H): CA 59.748 59.748 53.763 5.985 RESID 164 (H): CB 28.498 28.498 31.880 -3.382 RESID 164 (H): H 8.303 8.303 7.676 0.627 RESID 165 (A): N 123.037 123.037 123.336 -0.299 RESID 165 (A): HA 2.316 2.316 4.272 -1.956 RESID 165 (A): C 178.376 178.376 177.486 0.890 RESID 165 (A): CA 54.563 54.563 50.952 3.611 RESID 165 (A): CB 19.127 19.127 19.136 -0.009 RESID 165 (A): H 7.890 7.890 8.308 -0.418 RESID 166 (I): N 117.435 117.435 124.086 -6.651 RESID 166 (I): HA 3.160 3.160 4.677 -1.517 RESID 166 (I): C 177.722 177.722 174.697 3.025 RESID 166 (I): CA 66.140 66.140 60.227 5.913 RESID 166 (I): CB 37.889 37.889 39.121 -1.232 RESID 166 (I): H 7.759 7.759 8.225 -0.466 RESID 167 (V): N 114.054 114.054 122.472 -8.418 RESID 167 (V): HA 3.630 3.630 4.573 -0.943 RESID 167 (V): C 178.007 178.007 175.610 2.397 RESID 167 (V): CA 65.489 65.489 59.308 6.181 RESID 167 (V): CB 31.707 31.707 35.881 -4.174 RESID 167 (V): H 7.408 7.408 8.697 -1.289 RESID 168 (S): N 112.645 112.645 114.197 -1.552 RESID 168 (S): HA 4.383 4.383 5.398 -1.015 RESID 168 (S): C 175.166 175.166 173.901 1.265 RESID 168 (S): CA 61.415 61.415 55.741 5.674 RESID 168 (S): CB 64.516 64.516 65.564 -1.048 RESID 168 (S): H 7.730 7.730 8.280 -0.550 RESID 169 (V): N 118.129 118.129 121.536 -3.407 RESID 169 (V): HA 3.900 3.900 4.293 -0.393 RESID 169 (V): C 177.652 177.652 174.508 3.144 RESID 169 (V): CA 63.296 63.296 61.454 1.842 RESID 169 (V): CB 31.926 31.926 34.624 -2.698 RESID 169 (V): H 8.168 8.168 8.307 -0.139 RESID 170 (N): N 118.854 118.854 120.302 -1.448 RESID 170 (N): HA 4.169 4.169 5.139 -0.970 RESID 170 (N): C 175.748 175.748 175.506 0.242 RESID 170 (N): CA 57.522 57.522 53.638 3.884 RESID 170 (N): CB 39.753 39.753 39.620 0.133 RESID 170 (N): H 7.897 7.897 9.071 -1.174 RESID 171 (G): N 113.867 113.867 116.577 -2.710 RESID 171 (G): C 174.545 174.545 174.270 0.275 RESID 171 (G): CA 46.056 46.056 44.892 1.164 RESID 171 (G): H 8.602 8.602 8.207 0.395 RESID 172 (T): N 111.817 111.817 117.447 -5.630 RESID 172 (T): HA 4.547 4.547 4.479 0.068 RESID 172 (T): C 172.112 172.112 176.201 -4.089 RESID 172 (T): CA 61.515 61.515 62.829 -1.314 RESID 172 (T): CB 71.115 71.115 70.085 1.030 RESID 172 (T): H 7.768 7.768 8.206 -0.438 RESID 173 (T): N 112.807 112.807 114.400 -1.593 RESID 173 (T): HA 5.081 5.081 4.039 1.042 RESID 173 (T): C 174.841 174.841 173.618 1.223 RESID 173 (T): CA 61.268 61.268 64.020 -2.752 RESID 173 (T): CB 69.584 69.584 67.491 2.093 RESID 173 (T): H 8.247 8.247 8.786 -0.539 RESID 174 (I): N 127.076 127.076 122.859 4.217 RESID 174 (I): HA 4.194 4.194 4.518 -0.324 RESID 174 (I): C 175.154 175.154 173.969 1.185 RESID 174 (I): CA 60.814 60.814 58.481 2.333 RESID 174 (I): CB 39.913 39.913 38.738 1.175 RESID 174 (I): H 9.196 9.196 7.823 1.373 RESID 175 (E): HA 3.727 3.727 4.512 -0.785 RESID 175 (E): C 175.787 175.787 174.329 1.458 RESID 175 (E): CA 56.790 56.790 55.367 1.423 RESID 175 (E): CB 27.493 27.493 28.906 -1.413 RESID 176 (G): C 173.617 173.617 174.006 -0.389 RESID 176 (G): CA 45.057 45.057 45.367 -0.310 RESID 177 (H): N 119.760 119.760 122.854 -3.094 RESID 177 (H): HA 4.918 4.918 4.876 0.042 RESID 177 (H): C 173.476 173.476 173.439 0.037 RESID 177 (H): CA 54.169 54.169 53.967 0.202 RESID 177 (H): CB 30.669 30.669 29.998 0.670 RESID 177 (H): H 7.997 7.997 8.153 -0.156 RESID 178 (V): HA 4.325 4.325 4.199 0.126 RESID 178 (V): C 177.293 177.293 175.555 1.738 RESID 178 (V): CA 63.310 63.310 61.903 1.407 RESID 178 (V): CB 31.144 31.144 32.526 -1.382 RESID 179 (V): N 122.767 122.767 124.583 -1.816 RESID 179 (V): HA 5.100 5.100 4.122 0.978 RESID 179 (V): C 176.280 176.280 177.127 -0.847 RESID 179 (V): CA 60.226 60.226 62.199 -1.973 RESID 179 (V): CB 33.839 33.839 31.502 2.337 RESID 179 (V): H 8.658 8.658 8.517 0.141 RESID 180 (K): N 122.543 122.543 119.563 2.980 RESID 180 (K): HA 5.107 5.107 4.080 1.027 RESID 180 (K): C 175.889 175.889 177.382 -1.493 RESID 180 (K): CA 54.156 54.156 58.983 -4.827 RESID 180 (K): CB 35.255 35.255 32.461 2.794 RESID 180 (K): H 8.588 8.588 8.695 -0.107 RESID 181 (C): N 120.405 120.405 116.588 3.817 RESID 181 (C): HA 6.024 6.024 4.638 1.386 RESID 181 (C): C 172.583 172.583 173.111 -0.528 RESID 181 (C): CA 56.002 56.002 59.983 -3.981 RESID 181 (C): CB 31.560 31.560 30.047 1.513 RESID 181 (C): H 9.202 9.202 7.659 1.543 RESID 182 (Y): N 118.589 118.589 117.021 1.568 RESID 182 (Y): HA 4.546 4.546 5.085 -0.539 RESID 182 (Y): C 173.983 173.983 173.316 0.667 RESID 182 (Y): CA 56.014 56.014 55.229 0.785 RESID 182 (Y): CB 38.852 38.852 37.211 1.641 RESID 182 (Y): H 8.490 8.490 8.074 0.416 RESID 183 (W): N 120.355 120.355 126.673 -6.318 RESID 183 (W): HA 4.638 4.638 4.845 -0.207 RESID 183 (W): C 177.492 177.492 175.492 2.000 RESID 183 (W): CA 58.638 58.638 56.193 2.445 RESID 183 (W): CB 30.246 30.246 28.236 2.010 RESID 183 (W): H 7.784 7.784 8.197 -0.413 RESID 184 (G): N 109.318 109.318 109.834 -0.516 RESID 184 (G): C 171.844 171.844 173.368 -1.524 RESID 184 (G): CA 44.710 44.710 45.013 -0.303 RESID 184 (G): H 9.058 9.058 7.909 1.149 RESID 185 (K): N 125.469 125.469 121.330 4.139 RESID 185 (K): HA 4.189 4.189 4.322 -0.133 RESID 185 (K): CA 57.779 57.779 56.708 1.071 RESID 185 (K): CB 33.931 33.931 34.980 -1.049 RESID 185 (K): H 7.365 7.365 7.395 -0.030 N HA C CA CB H RESID 91 (S): 4.155 -0.072 ----- 0.014 0.270 0.451 RESID 92 (T): 1.496 0.169 0.032 -0.166 1.439 -0.281 RESID 93 (Y): 2.744 0.212 0.556 -1.318 0.450 -0.427 RESID 94 (E): 4.551 -0.303 0.462 -0.249 0.131 0.434 RESID 95 (S): -1.465 -0.218 2.420 2.156 -3.163 0.204 RESID 96 (N): -2.875 -0.850 0.908 1.622 -1.620 0.415 RESID 97 (T): -2.409 -0.593 1.060 1.325 -1.495 -1.224 RESID 98 (K): -5.823 -0.249 1.716 2.123 -1.826 -0.840 RESID 99 (Q): -5.408 -0.690 0.946 1.961 0.119 0.040 RESID 100 (L): -0.394 0.011 1.679 2.139 ----- -0.202 RESID 101 (S): -0.159 0.707 1.920 -2.520 2.780 0.253 RESID 102 (Y): 5.295 -0.793 -0.278 5.167 -0.584 1.067 RESID 103 (D): -10.215 -0.605 1.843 4.792 0.302 -0.068 RESID 104 (E): ----- -0.214 1.894 0.209 0.227 ----- RESID 105 (V): 5.624 -0.085 3.977 2.830 0.893 -0.161 RESID 106 (V): 1.868 -0.545 0.099 5.077 -2.024 1.067 RESID 107 (N): -4.423 -0.232 -1.143 3.316 -1.322 -2.666 RESID 108 (Q): -5.639 0.346 -2.818 -4.070 1.096 -1.188 RESID 109 (S): -5.624 0.065 -3.684 -5.957 2.504 -0.967 RESID 110 (S): 0.057 0.258 ----- -5.405 0.113 0.493 RESID 111 (P): ----- -1.274 -3.155 -3.417 -0.149 ----- RESID 112 (S): -6.713 0.210 -2.305 -3.343 0.453 -0.799 RESID 113 (N): 5.307 0.038 -0.820 -1.806 -0.163 0.019 RESID 114 (C): 8.384 0.726 -2.419 -3.459 3.077 1.352 RESID 115 (T): 9.643 0.495 -2.954 -0.714 0.493 0.368 RESID 116 (V): 5.801 0.001 -1.518 -5.343 4.895 1.654 RESID 117 (Y): ----- 0.599 -1.545 -2.980 1.917 ----- RESID 118 (C): 11.341 0.520 -1.878 -2.494 -0.668 0.904 RESID 119 (G): 11.179 ----- 0.261 -2.225 ----- 1.567 RESID 120 (G): -4.340 ----- 0.885 -0.780 ----- -1.385 RESID 121 (V): -2.370 -0.274 -0.901 -1.192 -3.906 -0.346 RESID 122 (T): -6.945 -0.712 -0.627 -0.107 -2.363 -2.388 RESID 123 (S): 0.663 0.085 1.662 -0.444 -1.046 -0.509 RESID 124 (G): -2.193 ----- 1.889 1.107 ----- 0.112 RESID 125 (L): -1.809 -0.721 1.401 2.814 -3.963 -1.158 RESID 126 (T): -1.734 0.156 0.603 -1.343 1.060 -1.343 RESID 127 (E): -4.593 -0.538 2.917 3.494 0.759 0.875 RESID 128 (Q): -6.647 -0.820 3.268 6.266 -4.041 0.802 RESID 129 (L): 0.057 -0.069 3.900 2.065 -0.910 -0.400 RESID 130 (M): -6.409 0.393 0.987 -0.826 4.249 -1.006 RESID 131 (R): 4.767 -0.596 1.427 2.594 -1.353 0.821 RESID 132 (Q): 5.381 -0.321 0.648 2.293 -1.583 -0.154 RESID 133 (T): -3.391 -0.208 1.218 3.645 ----- -0.124 RESID 134 (F): -6.189 0.322 0.198 5.491 0.256 0.935 RESID 135 (S): -2.356 0.441 ----- 2.523 -0.303 -0.206 RESID 136 (P): ----- -0.227 -0.129 1.746 -0.478 ----- RESID 137 (F): -6.736 -0.164 0.910 1.044 ----- -0.833 RESID 138 (G): -0.550 ----- -1.501 2.448 ----- 0.462 RESID 139 (Q): 2.014 -0.549 2.877 0.370 ----- 0.481 RESID 140 (I): 10.841 -1.640 2.075 1.753 -4.611 -0.374 RESID 141 (M): 5.269 -0.091 1.755 0.157 -2.951 0.232 RESID 142 (E): -8.773 -0.780 -2.693 0.320 2.372 -1.681 RESID 143 (I): 0.603 0.013 -2.878 -0.897 1.420 -0.508 RESID 144 (R): 3.436 0.702 0.685 -4.312 1.231 -0.285 RESID 145 (V): 2.339 -0.088 -2.511 -1.213 0.007 1.151 RESID 146 (F): -2.595 0.782 ----- -7.444 -1.218 -0.159 RESID 147 (P): ----- -0.004 -1.209 0.216 0.519 ----- RESID 148 (D): -5.617 0.048 -1.445 -2.374 -1.262 0.758 RESID 149 (K): -2.575 1.868 -0.641 -4.208 2.855 -0.496 RESID 150 (G): -0.086 ----- -4.517 -0.990 ----- -0.195 RESID 151 (Y): -6.407 1.556 -5.833 -6.760 4.050 -1.141 RESID 152 (S): -1.728 1.182 -3.865 -5.962 4.798 1.090 RESID 153 (F): 1.192 2.069 -2.842 -6.347 4.127 0.370 RESID 154 (V): 5.391 0.523 -6.082 -3.898 2.928 0.943 RESID 155 (R): 9.045 1.234 -1.951 -3.138 3.443 1.333 RESID 156 (F): 9.185 0.933 -1.297 1.035 3.899 1.011 RESID 157 (N): -3.225 0.277 0.445 0.398 ----- 1.074 RESID 158 (S): -4.723 0.927 1.462 -1.019 ----- -0.543 RESID 159 (H): 6.799 -0.064 2.568 5.667 -4.114 2.008 RESID 160 (E): -5.280 -0.465 2.404 5.016 -0.032 0.267 RESID 161 (S): -3.985 -0.548 -0.569 6.172 -0.802 -0.243 RESID 162 (A): -8.992 -0.605 -0.027 1.450 ----- -1.747 RESID 163 (A): -5.790 -1.068 2.394 2.516 ----- -0.141 RESID 164 (H): -3.909 -1.006 3.753 5.985 -3.382 0.627 RESID 165 (A): -0.299 -1.956 0.890 3.611 -0.009 -0.418 RESID 166 (I): -6.651 -1.517 3.025 5.913 -1.232 -0.466 RESID 167 (V): -8.418 -0.943 2.397 6.181 -4.174 -1.289 RESID 168 (S): -1.552 -1.015 1.265 5.674 -1.048 -0.550 RESID 169 (V): -3.407 -0.393 3.144 1.842 -2.698 -0.139 RESID 170 (N): -1.448 -0.970 0.242 3.884 0.133 -1.174 RESID 171 (G): -2.710 ----- 0.275 1.164 ----- 0.395 RESID 172 (T): -5.630 0.068 -4.089 -1.314 1.030 -0.438 RESID 173 (T): -1.593 1.042 1.223 -2.752 2.093 -0.539 RESID 174 (I): 4.217 -0.324 1.185 2.333 1.175 1.373 RESID 175 (E): ----- -0.785 1.458 1.423 -1.413 ----- RESID 176 (G): ----- ----- -0.389 -0.310 ----- ----- RESID 177 (H): -3.094 0.042 0.037 0.202 0.670 -0.156 RESID 178 (V): ----- 0.126 1.738 1.407 -1.382 ----- RESID 179 (V): -1.816 0.978 -0.847 -1.973 2.337 0.141 RESID 180 (K): 2.980 1.027 -1.493 -4.827 2.794 -0.107 RESID 181 (C): 3.817 1.386 -0.528 -3.981 1.513 1.543 RESID 182 (Y): 1.568 -0.539 0.667 0.785 1.641 0.416 RESID 183 (W): -6.318 -0.207 2.000 2.445 2.010 -0.413 RESID 184 (G): -0.516 ----- -1.524 -0.303 ----- 1.149 RESID 185 (K): 4.139 -0.133 ----- 1.071 -1.049 -0.030 DATA CS_STAT_INFO N RMS: 5.127 ppm Count: 88 Average Difference: 0.604 +/- 5.121 ppm DATA CS_STAT_INFO HA RMS: 0.715 ppm Count: 104 Average Difference: 0.080 +/- 0.714 ppm DATA CS_STAT_INFO C RMS: 2.139 ppm Count: 91 Average Difference: -0.062 +/- 2.150 ppm DATA CS_STAT_INFO CA RMS: 3.293 ppm Count: 96 Average Difference: -0.236 +/- 3.301 ppm DATA CS_STAT_INFO CB RMS: 2.219 ppm Count: 80 Average Difference: -0.132 +/- 2.229 ppm DATA CS_STAT_INFO HN RMS: 0.903 ppm Count: 88 Average Difference: 0.017 +/- 0.908 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 120.533 0.954 RESID 90 (K): HA 4.287 4.287 4.629 -0.342 RESID 90 (K): C 176.659 176.659 174.410 2.249 RESID 90 (K): CA 56.379 56.379 55.585 0.794 RESID 90 (K): CB 33.029 33.029 34.974 -1.945 RESID 90 (K): H 8.419 8.419 7.972 0.447 RESID 91 (S): N 116.987 116.987 116.678 0.309 RESID 91 (S): HA 4.499 4.499 4.908 -0.409 RESID 91 (S): CA 58.118 58.118 57.367 0.750 RESID 91 (S): CB 63.917 63.917 63.782 0.134 RESID 91 (S): H 8.377 8.377 8.389 -0.012 RESID 92 (T): N 115.637 115.637 121.465 -5.828 RESID 92 (T): HA 4.301 4.301 4.647 -0.346 RESID 92 (T): C 174.252 174.252 173.658 0.594 RESID 92 (T): CA 62.008 62.008 63.551 -1.543 RESID 92 (T): CB 69.664 69.664 69.703 -0.039 RESID 92 (T): H 8.157 8.157 8.812 -0.655 RESID 93 (Y): N 121.749 121.749 117.646 4.103 RESID 93 (Y): HA 4.565 4.565 4.393 0.172 RESID 93 (Y): C 175.709 175.709 175.710 -0.001 RESID 93 (Y): CA 57.989 57.989 59.274 -1.285 RESID 93 (Y): CB 38.725 38.725 38.360 0.365 RESID 93 (Y): H 8.135 8.135 8.582 -0.447 RESID 94 (E): N 122.518 122.518 119.110 3.408 RESID 94 (E): HA 4.274 4.274 4.669 -0.395 RESID 94 (E): C 176.145 176.145 175.383 0.762 RESID 94 (E): CA 56.408 56.408 57.120 -0.712 RESID 94 (E): CB 30.467 30.467 31.575 -1.108 RESID 94 (E): H 8.227 8.227 7.776 0.451 RESID 95 (S): N 116.709 116.709 115.843 0.866 RESID 95 (S): HA 4.415 4.415 4.783 -0.368 RESID 95 (S): C 174.420 174.420 172.473 1.947 RESID 95 (S): CA 58.355 58.355 57.227 1.128 RESID 95 (S): CB 63.834 63.834 67.013 -3.179 RESID 95 (S): H 8.284 8.284 9.059 -0.775 RESID 96 (N): N 120.886 120.886 127.390 -6.504 RESID 96 (N): HA 4.800 4.800 5.413 -0.613 RESID 96 (N): C 175.387 175.387 173.864 1.523 RESID 96 (N): CA 53.381 53.381 51.897 1.484 RESID 96 (N): CB 38.754 38.754 40.349 -1.595 RESID 96 (N): H 8.502 8.502 8.283 0.219 RESID 97 (T): N 114.308 114.308 121.508 -7.200 RESID 97 (T): HA 4.325 4.325 4.819 -0.494 RESID 97 (T): C 174.335 174.335 172.501 1.834 RESID 97 (T): CA 62.018 62.018 61.006 1.012 RESID 97 (T): CB 69.721 69.721 71.770 -2.049 RESID 97 (T): H 8.113 8.113 9.201 -1.088 RESID 98 (K): N 123.883 123.883 128.873 -4.990 RESID 98 (K): HA 4.323 4.323 4.760 -0.437 RESID 98 (K): C 176.184 176.184 174.570 1.614 RESID 98 (K): CA 56.296 56.296 54.457 1.839 RESID 98 (K): CB 32.962 32.962 35.263 -2.301 RESID 98 (K): H 8.251 8.251 9.318 -1.067 RESID 99 (Q): N 122.619 122.619 128.099 -5.480 RESID 99 (Q): HA 4.360 4.360 4.969 -0.609 RESID 99 (Q): C 175.905 175.905 174.784 1.121 RESID 99 (Q): CA 55.630 55.630 54.271 1.359 RESID 99 (Q): CB 29.624 29.624 29.610 0.014 RESID 99 (Q): H 8.386 8.386 8.530 -0.144 RESID 100 (L): N 124.410 124.410 123.646 0.764 RESID 100 (L): HA 4.468 4.468 4.969 -0.501 RESID 100 (L): C 176.570 176.570 175.272 1.298 RESID 100 (L): CA 54.811 54.811 53.401 1.410 RESID 100 (L): H 8.459 8.459 8.985 -0.526 RESID 101 (S): N 116.072 116.072 112.610 3.462 RESID 101 (S): HA 4.737 4.737 4.006 0.731 RESID 101 (S): C 175.146 175.146 174.155 0.991 RESID 101 (S): CA 56.621 56.621 59.835 -3.214 RESID 101 (S): CB 65.176 65.176 62.176 3.000 RESID 101 (S): H 8.642 8.642 8.287 0.355 RESID 102 (Y): N 126.261 126.261 119.926 6.335 RESID 102 (Y): HA 3.782 3.782 4.400 -0.618 RESID 102 (Y): C 175.344 175.344 175.713 -0.369 RESID 102 (Y): CA 62.804 62.804 58.536 4.268 RESID 102 (Y): CB 38.239 38.239 37.538 0.701 RESID 102 (Y): H 9.316 9.316 7.833 1.483 RESID 103 (D): N 116.143 116.143 127.536 -11.393 RESID 103 (D): HA 4.118 4.118 4.672 -0.554 RESID 103 (D): C 177.732 177.732 175.899 1.833 RESID 103 (D): CA 57.134 57.134 52.434 4.700 RESID 103 (D): CB 40.534 40.534 40.105 0.429 RESID 103 (D): H 8.406 8.406 8.236 0.170 RESID 104 (E): HA 4.184 4.184 4.476 -0.292 RESID 104 (E): C 178.809 178.809 178.007 0.802 RESID 104 (E): CA 58.529 58.529 58.252 0.277 RESID 104 (E): CB 30.218 30.218 30.097 0.121 RESID 105 (V): N 120.479 120.479 117.329 3.150 RESID 105 (V): HA 3.847 3.847 4.009 -0.162 RESID 105 (V): C 180.157 180.157 176.054 4.103 RESID 105 (V): CA 66.246 66.246 63.975 2.271 RESID 105 (V): CB 32.381 32.381 32.024 0.357 RESID 105 (V): H 8.226 8.226 8.629 -0.403 RESID 106 (V): N 119.497 119.497 117.761 1.736 RESID 106 (V): HA 3.763 3.763 4.722 -0.959 RESID 106 (V): C 176.053 176.053 176.262 -0.209 RESID 106 (V): CA 65.425 65.425 60.333 5.092 RESID 106 (V): CB 31.277 31.277 32.602 -1.325 RESID 106 (V): H 8.895 8.895 8.207 0.688 RESID 107 (N): N 116.913 116.913 121.924 -5.011 RESID 107 (N): HA 5.089 5.089 5.264 -0.175 RESID 107 (N): C 175.311 175.311 176.294 -0.983 RESID 107 (N): CA 53.506 53.506 50.403 3.103 RESID 107 (N): CB 39.807 39.807 40.996 -1.189 RESID 107 (N): H 7.095 7.095 9.638 -2.543 RESID 108 (Q): N 118.556 118.556 124.202 -5.646 RESID 108 (Q): HA 4.280 4.280 3.898 0.382 RESID 108 (Q): C 174.809 174.809 177.573 -2.764 RESID 108 (Q): CA 56.581 56.581 61.103 -4.522 RESID 108 (Q): CB 29.734 29.734 28.526 1.208 RESID 108 (Q): H 7.659 7.659 8.899 -1.240 RESID 109 (S): N 109.897 109.897 115.169 -5.272 RESID 109 (S): HA 4.193 4.193 4.086 0.107 RESID 109 (S): C 172.760 172.760 176.370 -3.610 RESID 109 (S): CA 55.580 55.580 61.644 -6.064 RESID 109 (S): CB 64.828 64.828 62.250 2.578 RESID 109 (S): H 7.150 7.150 8.061 -0.911 RESID 110 (S): N 115.895 115.895 115.674 0.221 RESID 110 (S): HA 4.505 4.505 4.245 0.260 RESID 110 (S): CA 56.188 56.188 61.581 -5.393 RESID 110 (S): CB 63.205 63.205 63.034 0.171 RESID 110 (S): H 8.067 8.067 7.497 0.570 RESID 111 (P): HA 2.847 2.847 4.109 -1.262 RESID 111 (P): C 176.144 176.144 179.283 -3.139 RESID 111 (P): CA 64.145 64.145 67.532 -3.387 RESID 111 (P): CB 31.318 31.318 31.369 -0.051 RESID 112 (S): N 108.152 108.152 114.952 -6.800 RESID 112 (S): HA 4.290 4.290 4.054 0.236 RESID 112 (S): C 174.889 174.889 177.198 -2.309 RESID 112 (S): CA 58.426 58.426 61.773 -3.347 RESID 112 (S): CB 63.343 63.343 62.887 0.456 RESID 112 (S): H 7.385 7.385 8.153 -0.768 RESID 113 (N): N 122.412 122.412 116.693 5.719 RESID 113 (N): HA 4.691 4.691 4.649 0.042 RESID 113 (N): C 176.514 176.514 176.789 -0.275 RESID 113 (N): CA 53.757 53.757 55.405 -1.648 RESID 113 (N): CB 37.703 37.703 37.870 -0.167 RESID 113 (N): H 8.050 8.050 7.957 0.093 RESID 114 (C): N 125.846 125.846 117.031 8.815 RESID 114 (C): HA 4.924 4.924 4.368 0.556 RESID 114 (C): C 174.176 174.176 176.975 -2.799 RESID 114 (C): CA 58.017 58.017 61.468 -3.451 RESID 114 (C): CB 31.107 31.107 28.015 3.092 RESID 114 (C): H 9.583 9.583 8.204 1.379 RESID 115 (T): N 120.417 120.417 111.070 9.347 RESID 115 (T): HA 5.135 5.135 4.594 0.541 RESID 115 (T): C 172.689 172.689 175.857 -3.168 RESID 115 (T): CA 63.582 63.582 64.116 -0.534 RESID 115 (T): CB 69.700 69.700 68.901 0.799 RESID 115 (T): H 8.876 8.876 8.677 0.199 RESID 116 (V): N 126.183 126.183 120.824 5.359 RESID 116 (V): HA 4.267 4.267 4.249 0.018 RESID 116 (V): C 174.423 174.423 175.163 -0.740 RESID 116 (V): CA 60.660 60.660 66.584 -5.924 RESID 116 (V): CB 34.283 34.283 29.243 5.040 RESID 116 (V): H 9.360 9.360 7.912 1.448 RESID 117 (Y): HA 4.942 4.942 4.345 0.597 RESID 117 (Y): C 173.666 173.666 177.357 -3.691 RESID 117 (Y): CA 56.629 56.629 60.401 -3.772 RESID 117 (Y): CB 39.879 39.879 37.874 2.005 RESID 118 (C): N 127.771 127.771 116.978 10.793 RESID 118 (C): HA 5.217 5.217 4.467 0.750 RESID 118 (C): C 173.164 173.164 175.435 -2.271 RESID 118 (C): CA 56.883 56.883 59.917 -3.034 RESID 118 (C): CB 28.497 28.497 28.217 0.280 RESID 118 (C): H 8.399 8.399 7.277 1.123 RESID 119 (G): N 116.310 116.310 104.512 11.798 RESID 119 (G): C 172.772 172.772 172.598 0.174 RESID 119 (G): CA 43.474 43.474 45.407 -1.933 RESID 119 (G): H 9.383 9.383 8.640 0.743 RESID 120 (G): N 105.295 105.295 110.807 -5.512 RESID 120 (G): C 175.178 175.178 174.386 0.792 RESID 120 (G): CA 44.575 44.575 44.044 0.532 RESID 120 (G): H 8.098 8.098 9.299 -1.201 RESID 121 (V): N 122.520 122.520 123.939 -1.419 RESID 121 (V): HA 3.716 3.716 4.249 -0.533 RESID 121 (V): C 175.090 175.090 176.061 -0.971 RESID 121 (V): CA 60.729 60.729 61.702 -0.973 RESID 121 (V): CB 28.700 28.700 32.585 -3.885 RESID 121 (V): H 8.235 8.235 8.619 -0.384 RESID 122 (T): N 113.335 113.335 121.114 -7.779 RESID 122 (T): HA 3.784 3.784 4.374 -0.590 RESID 122 (T): C 173.764 173.764 174.528 -0.764 RESID 122 (T): CA 63.643 63.643 63.987 -0.344 RESID 122 (T): CB 68.030 68.030 70.042 -2.012 RESID 122 (T): H 6.669 6.669 8.760 -2.091 RESID 123 (S): N 114.241 114.241 113.379 0.862 RESID 123 (S): HA 4.616 4.616 4.511 0.105 RESID 123 (S): C 173.441 173.441 171.752 1.689 RESID 123 (S): CA 57.942 57.942 58.456 -0.514 RESID 123 (S): CB 65.215 65.215 66.380 -1.165 RESID 123 (S): H 7.098 7.098 7.447 -0.349 RESID 124 (G): N 106.902 106.902 109.279 -2.377 RESID 124 (G): C 174.210 174.210 172.130 2.080 RESID 124 (G): CA 45.578 45.578 44.353 1.224 RESID 124 (G): H 8.590 8.590 8.408 0.182 RESID 125 (L): N 119.146 119.146 120.527 -1.381 RESID 125 (L): HA 3.969 3.969 4.502 -0.533 RESID 125 (L): C 175.331 175.331 173.632 1.699 RESID 125 (L): CA 56.925 56.925 53.843 3.083 RESID 125 (L): CB 40.935 40.935 44.735 -3.800 RESID 125 (L): H 8.039 8.039 8.791 -0.752 RESID 126 (T): N 114.805 114.805 115.485 -0.680 RESID 126 (T): HA 4.634 4.634 4.216 0.418 RESID 126 (T): C 174.370 174.370 173.299 1.071 RESID 126 (T): CA 58.680 58.680 59.870 -1.190 RESID 126 (T): CB 73.251 73.251 72.100 1.151 RESID 126 (T): H 6.730 6.730 7.896 -1.166 RESID 127 (E): N 122.658 122.658 127.010 -4.352 RESID 127 (E): HA 3.642 3.642 4.132 -0.490 RESID 127 (E): C 178.016 178.016 175.150 2.866 RESID 127 (E): CA 60.383 60.383 56.410 3.973 RESID 127 (E): CB 28.979 28.979 27.573 1.406 RESID 127 (E): H 9.373 9.373 8.401 0.972 RESID 128 (Q): N 119.097 119.097 125.553 -6.456 RESID 128 (Q): HA 3.998 3.998 4.672 -0.674 RESID 128 (Q): C 177.841 177.841 174.244 3.597 RESID 128 (Q): CA 59.199 59.199 52.888 6.311 RESID 128 (Q): CB 27.581 27.581 31.141 -3.560 RESID 128 (Q): H 8.631 8.631 7.796 0.835 RESID 129 (L): N 121.528 121.528 121.837 -0.309 RESID 129 (L): HA 4.229 4.229 4.326 -0.097 RESID 129 (L): C 181.196 181.196 178.318 2.878 RESID 129 (L): CA 57.562 57.562 55.509 2.053 RESID 129 (L): CB 42.574 42.574 43.948 -1.374 RESID 129 (L): H 8.201 8.201 8.478 -0.277 RESID 130 (M): N 118.544 118.544 122.045 -3.501 RESID 130 (M): HA 4.594 4.594 4.220 0.374 RESID 130 (M): C 177.882 177.882 176.531 1.351 RESID 130 (M): CA 57.276 57.276 58.049 -0.773 RESID 130 (M): CB 36.491 36.491 32.428 4.063 RESID 130 (M): H 7.666 7.666 8.440 -0.774 RESID 131 (R): N 123.117 123.117 119.808 3.309 RESID 131 (R): HA 3.795 3.795 4.438 -0.643 RESID 131 (R): C 179.170 179.170 178.017 1.153 RESID 131 (R): CA 60.727 60.727 57.966 2.761 RESID 131 (R): CB 29.440 29.440 30.945 -1.505 RESID 131 (R): H 8.995 8.995 8.442 0.553 RESID 132 (Q): N 119.482 119.482 114.768 4.714 RESID 132 (Q): HA 4.084 4.084 4.349 -0.265 RESID 132 (Q): C 177.996 177.996 177.463 0.533 RESID 132 (Q): CA 58.744 58.744 56.008 2.736 RESID 132 (Q): CB 28.682 28.682 30.265 -1.583 RESID 132 (Q): H 8.700 8.700 8.816 -0.116 RESID 133 (T): N 113.839 113.839 117.723 -3.884 RESID 133 (T): HA 3.760 3.760 3.931 -0.171 RESID 133 (T): C 174.783 174.783 173.047 1.736 RESID 133 (T): CA 66.475 66.475 62.665 3.810 RESID 133 (T): H 7.747 7.747 8.096 -0.349 RESID 134 (F): N 113.872 113.872 119.445 -5.573 RESID 134 (F): HA 5.145 5.145 4.855 0.290 RESID 134 (F): C 176.018 176.018 175.830 0.188 RESID 134 (F): CA 61.427 61.427 54.917 6.510 RESID 134 (F): CB 40.207 40.207 40.276 -0.069 RESID 134 (F): H 8.290 8.290 7.273 1.017 RESID 135 (S): N 118.855 118.855 118.313 0.542 RESID 135 (S): HA 4.617 4.617 4.105 0.512 RESID 135 (S): CA 62.910 62.910 60.481 2.429 RESID 135 (S): CB 62.881 62.881 63.218 -0.337 RESID 135 (S): H 8.443 8.443 8.732 -0.289 RESID 136 (P): HA 4.167 4.167 4.416 -0.249 RESID 136 (P): C 177.396 177.396 177.776 -0.380 RESID 136 (P): CA 65.260 65.260 63.000 2.260 RESID 136 (P): CB 31.453 31.453 32.010 -0.557 RESID 137 (F): N 111.037 111.037 117.613 -6.576 RESID 137 (F): HA 4.294 4.294 4.630 -0.336 RESID 137 (F): C 175.425 175.425 174.043 1.382 RESID 137 (F): CA 59.062 59.062 58.310 0.752 RESID 137 (F): H 7.457 7.457 8.238 -0.781 RESID 138 (G): N 106.014 106.014 106.207 -0.193 RESID 138 (G): C 170.556 170.556 172.165 -1.609 RESID 138 (G): CA 45.007 45.007 42.704 2.303 RESID 138 (G): H 7.704 7.704 7.242 0.462 RESID 139 (Q): N 119.012 119.012 117.421 1.591 RESID 139 (Q): HA 4.332 4.332 4.874 -0.542 RESID 139 (Q): C 175.168 175.168 172.561 2.607 RESID 139 (Q): CA 55.901 55.901 55.693 0.208 RESID 139 (Q): H 8.458 8.458 8.507 -0.049 RESID 140 (I): N 127.533 127.533 114.605 12.928 RESID 140 (I): HA 3.659 3.659 4.837 -1.178 RESID 140 (I): C 176.469 176.469 172.900 3.569 RESID 140 (I): CA 61.785 61.785 59.669 2.116 RESID 140 (I): CB 38.591 38.591 41.303 -2.712 RESID 140 (I): H 8.684 8.684 8.606 0.078 RESID 141 (M): N 125.804 125.804 119.080 6.724 RESID 141 (M): HA 4.707 4.707 4.790 -0.083 RESID 141 (M): C 176.718 176.718 175.012 1.706 RESID 141 (M): CA 54.065 54.065 54.154 -0.089 RESID 141 (M): CB 31.967 31.967 35.921 -3.954 RESID 141 (M): H 9.451 9.451 9.061 0.390 RESID 142 (E): N 118.735 118.735 126.043 -7.308 RESID 142 (E): HA 4.390 4.390 5.271 -0.881 RESID 142 (E): C 173.084 173.084 175.706 -2.622 RESID 142 (E): CA 56.207 56.207 55.570 0.637 RESID 142 (E): CB 33.127 33.127 30.635 2.492 RESID 142 (E): H 7.431 7.431 8.956 -1.525 RESID 143 (I): N 125.550 125.550 124.752 0.798 RESID 143 (I): HA 4.685 4.685 4.799 -0.114 RESID 143 (I): C 174.534 174.534 177.214 -2.680 RESID 143 (I): CA 60.617 60.617 61.273 -0.656 RESID 143 (I): CB 41.337 41.337 39.796 1.541 RESID 143 (I): H 8.688 8.688 9.385 -0.697 RESID 144 (R): N 126.173 126.173 123.081 3.092 RESID 144 (R): HA 4.700 4.700 4.435 0.265 RESID 144 (R): C 175.488 175.488 175.274 0.214 RESID 144 (R): CA 54.184 54.184 58.389 -4.205 RESID 144 (R): CB 33.211 33.211 32.162 1.049 RESID 144 (R): H 8.804 8.804 8.936 -0.132 RESID 145 (V): N 118.486 118.486 117.602 0.884 RESID 145 (V): HA 4.412 4.412 4.118 0.294 RESID 145 (V): C 173.632 173.632 176.303 -2.671 RESID 145 (V): CA 60.061 60.061 61.427 -1.366 RESID 145 (V): CB 34.491 34.491 33.921 0.570 RESID 145 (V): H 8.681 8.681 7.945 0.736 RESID 146 (F): N 120.302 120.302 124.936 -4.634 RESID 146 (F): HA 4.851 4.851 4.148 0.703 RESID 146 (F): CA 54.599 54.599 61.574 -6.975 RESID 146 (F): CB 37.341 37.341 38.834 -1.493 RESID 146 (F): H 8.016 8.016 9.006 -0.990 RESID 147 (P): HA 4.114 4.114 4.044 0.070 RESID 147 (P): C 178.002 178.002 177.871 0.131 RESID 147 (P): CA 65.967 65.967 65.086 0.881 RESID 147 (P): CB 31.929 31.929 32.032 -0.103 RESID 148 (D): N 115.029 115.029 120.359 -5.330 RESID 148 (D): HA 4.421 4.421 4.249 0.172 RESID 148 (D): C 176.722 176.722 178.033 -1.311 RESID 148 (D): CA 55.640 55.640 57.423 -1.783 RESID 148 (D): CB 39.178 39.178 40.130 -0.952 RESID 148 (D): H 8.949 8.949 8.254 0.695 RESID 149 (K): N 116.658 116.658 119.381 -2.723 RESID 149 (K): HA 4.572 4.572 2.521 2.051 RESID 149 (K): C 177.412 177.412 177.973 -0.561 RESID 149 (K): CA 54.909 54.909 58.882 -3.973 RESID 149 (K): CB 34.907 34.907 31.565 3.342 RESID 149 (K): H 7.351 7.351 7.337 0.014 RESID 150 (G): N 107.403 107.403 106.869 0.534 RESID 150 (G): C 172.439 172.439 176.936 -4.497 RESID 150 (G): CA 46.678 46.678 47.543 -0.865 RESID 150 (G): H 7.867 7.867 7.407 0.460 RESID 151 (Y): N 113.234 113.234 119.333 -6.099 RESID 151 (Y): HA 5.819 5.819 3.820 1.999 RESID 151 (Y): C 171.953 171.953 177.393 -5.440 RESID 151 (Y): CA 54.342 54.342 60.857 -6.515 RESID 151 (Y): CB 42.260 42.260 37.804 4.456 RESID 151 (Y): H 7.047 7.047 7.838 -0.791 RESID 152 (S): N 113.381 113.381 115.097 -1.716 RESID 152 (S): HA 5.188 5.188 3.935 1.253 RESID 152 (S): C 172.548 172.548 176.390 -3.842 RESID 152 (S): CA 55.136 55.136 61.114 -5.978 RESID 152 (S): CB 67.732 67.732 62.995 4.737 RESID 152 (S): H 8.552 8.552 7.367 1.185 RESID 153 (F): N 119.703 119.703 118.748 0.955 RESID 153 (F): HA 5.820 5.820 4.045 1.775 RESID 153 (F): C 175.155 175.155 178.028 -2.873 RESID 153 (F): CA 55.818 55.818 61.790 -5.972 RESID 153 (F): CB 42.465 42.465 38.858 3.607 RESID 153 (F): H 8.674 8.674 8.334 0.340 RESID 154 (V): N 123.707 123.707 116.767 6.940 RESID 154 (V): HA 4.269 4.269 3.702 0.567 RESID 154 (V): C 173.083 173.083 177.927 -4.844 RESID 154 (V): CA 61.253 61.253 64.868 -3.615 RESID 154 (V): CB 34.005 34.005 31.786 2.219 RESID 154 (V): H 9.116 9.116 7.993 1.123 RESID 155 (R): N 128.410 128.410 117.663 10.747 RESID 155 (R): HA 5.167 5.167 4.116 1.051 RESID 155 (R): C 175.835 175.835 177.259 -1.424 RESID 155 (R): CA 54.916 54.916 57.363 -2.447 RESID 155 (R): CB 33.520 33.520 31.007 2.513 RESID 155 (R): H 8.948 8.948 7.510 1.438 RESID 156 (F): N 126.351 126.351 116.540 9.811 RESID 156 (F): HA 5.368 5.368 4.548 0.820 RESID 156 (F): C 174.622 174.622 176.751 -2.129 RESID 156 (F): CA 58.181 58.181 57.745 0.436 RESID 156 (F): CB 42.691 42.691 39.306 3.385 RESID 156 (F): H 8.998 8.998 8.050 0.948 RESID 157 (N): N 115.957 115.957 119.077 -3.120 RESID 157 (N): HA 4.825 4.825 4.847 -0.022 RESID 157 (N): C 174.833 174.833 174.626 0.207 RESID 157 (N): CA 53.497 53.497 52.951 0.546 RESID 157 (N): H 8.613 8.613 7.957 0.656 RESID 158 (S): N 110.911 110.911 115.252 -4.341 RESID 158 (S): HA 5.095 5.095 4.260 0.835 RESID 158 (S): C 174.009 174.009 172.650 1.359 RESID 158 (S): CA 56.643 56.643 57.717 -1.074 RESID 158 (S): H 7.425 7.425 7.816 -0.391 RESID 159 (H): N 125.829 125.829 118.582 7.247 RESID 159 (H): HA 4.674 4.674 4.780 -0.106 RESID 159 (H): C 176.628 176.628 173.867 2.761 RESID 159 (H): CA 58.865 58.865 52.900 5.965 RESID 159 (H): CB 29.143 29.143 33.464 -4.321 RESID 159 (H): H 9.384 9.384 7.689 1.695 RESID 160 (E): N 119.198 119.198 124.331 -5.133 RESID 160 (E): HA 4.099 4.099 4.743 -0.644 RESID 160 (E): C 178.795 178.795 176.471 2.324 RESID 160 (E): CA 60.821 60.821 56.305 4.516 RESID 160 (E): CB 28.971 28.971 29.044 -0.073 RESID 160 (E): H 9.151 9.151 8.738 0.413 RESID 161 (S): N 116.669 116.669 120.663 -3.994 RESID 161 (S): HA 4.276 4.276 4.833 -0.557 RESID 161 (S): C 174.409 174.409 174.604 -0.195 RESID 161 (S): CA 62.872 62.872 56.627 6.245 RESID 161 (S): CB 62.689 62.689 65.391 -2.702 RESID 161 (S): H 7.947 7.947 8.112 -0.165 RESID 162 (A): N 121.401 121.401 127.907 -6.506 RESID 162 (A): HA 3.297 3.297 3.886 -0.589 RESID 162 (A): C 177.230 177.230 177.286 -0.056 RESID 162 (A): CA 54.381 54.381 52.758 1.623 RESID 162 (A): H 6.769 6.769 8.511 -1.742 RESID 163 (A): N 118.561 118.561 124.589 -6.028 RESID 163 (A): HA 3.406 3.406 4.556 -1.150 RESID 163 (A): C 179.076 179.076 176.545 2.531 RESID 163 (A): CA 54.714 54.714 52.118 2.596 RESID 163 (A): H 8.003 8.003 8.256 -0.253 RESID 164 (H): N 115.038 115.038 117.844 -2.806 RESID 164 (H): HA 4.272 4.272 5.267 -0.995 RESID 164 (H): C 176.999 176.999 173.385 3.614 RESID 164 (H): CA 59.748 59.748 53.334 6.414 RESID 164 (H): CB 28.498 28.498 31.937 -3.439 RESID 164 (H): H 8.303 8.303 7.820 0.483 RESID 165 (A): N 123.037 123.037 123.482 -0.445 RESID 165 (A): HA 2.316 2.316 4.456 -2.140 RESID 165 (A): C 178.376 178.376 176.986 1.390 RESID 165 (A): CA 54.563 54.563 50.828 3.735 RESID 165 (A): CB 19.127 19.127 19.309 -0.182 RESID 165 (A): H 7.890 7.890 8.169 -0.279 RESID 166 (I): N 117.435 117.435 122.038 -4.603 RESID 166 (I): HA 3.160 3.160 4.700 -1.540 RESID 166 (I): C 177.722 177.722 174.479 3.243 RESID 166 (I): CA 66.140 66.140 59.130 7.010 RESID 166 (I): CB 37.889 37.889 40.804 -2.915 RESID 166 (I): H 7.759 7.759 8.444 -0.685 RESID 167 (V): N 114.054 114.054 120.121 -6.067 RESID 167 (V): HA 3.630 3.630 4.920 -1.290 RESID 167 (V): C 178.007 178.007 175.015 2.992 RESID 167 (V): CA 65.489 65.489 60.756 4.733 RESID 167 (V): CB 31.707 31.707 36.609 -4.902 RESID 167 (V): H 7.408 7.408 8.800 -1.392 RESID 168 (S): N 112.645 112.645 113.912 -1.267 RESID 168 (S): HA 4.383 4.383 5.690 -1.307 RESID 168 (S): C 175.166 175.166 173.411 1.755 RESID 168 (S): CA 61.415 61.415 56.046 5.369 RESID 168 (S): CB 64.516 64.516 65.787 -1.271 RESID 168 (S): H 7.730 7.730 8.527 -0.797 RESID 169 (V): N 118.129 118.129 120.085 -1.956 RESID 169 (V): HA 3.900 3.900 4.508 -0.608 RESID 169 (V): C 177.652 177.652 174.360 3.292 RESID 169 (V): CA 63.296 63.296 61.957 1.339 RESID 169 (V): CB 31.926 31.926 35.272 -3.346 RESID 169 (V): H 8.168 8.168 8.687 -0.519 RESID 170 (N): N 118.854 118.854 118.828 0.026 RESID 170 (N): HA 4.169 4.169 4.863 -0.694 RESID 170 (N): C 175.748 175.748 175.517 0.231 RESID 170 (N): CA 57.522 57.522 53.768 3.754 RESID 170 (N): CB 39.753 39.753 38.325 1.428 RESID 170 (N): H 7.897 7.897 9.164 -1.267 RESID 171 (G): N 113.867 113.867 112.435 1.432 RESID 171 (G): C 174.545 174.545 174.180 0.365 RESID 171 (G): CA 46.056 46.056 45.136 0.920 RESID 171 (G): H 8.602 8.602 8.621 -0.019 RESID 172 (T): N 111.817 111.817 113.441 -1.624 RESID 172 (T): HA 4.547 4.547 4.009 0.538 RESID 172 (T): C 172.112 172.112 174.964 -2.852 RESID 172 (T): CA 61.515 61.515 63.059 -1.544 RESID 172 (T): CB 71.115 71.115 68.870 2.245 RESID 172 (T): H 7.768 7.768 7.859 -0.091 RESID 173 (T): N 112.807 112.807 115.546 -2.739 RESID 173 (T): HA 5.081 5.081 4.337 0.744 RESID 173 (T): C 174.841 174.841 174.018 0.823 RESID 173 (T): CA 61.268 61.268 61.440 -0.172 RESID 173 (T): CB 69.584 69.584 70.423 -0.839 RESID 173 (T): H 8.247 8.247 7.891 0.356 RESID 174 (I): N 127.076 127.076 126.121 0.955 RESID 174 (I): HA 4.194 4.194 4.449 -0.255 RESID 174 (I): C 175.154 175.154 174.685 0.469 RESID 174 (I): CA 60.814 60.814 58.314 2.500 RESID 174 (I): CB 39.913 39.913 38.059 1.853 RESID 174 (I): H 9.196 9.196 8.354 0.842 RESID 175 (E): HA 3.727 3.727 4.494 -0.767 RESID 175 (E): C 175.787 175.787 174.400 1.387 RESID 175 (E): CA 56.790 56.790 55.242 1.548 RESID 175 (E): CB 27.493 27.493 29.160 -1.667 RESID 176 (G): C 173.617 173.617 173.496 0.121 RESID 176 (G): CA 45.057 45.057 44.692 0.365 RESID 177 (H): N 119.760 119.760 121.874 -2.114 RESID 177 (H): HA 4.918 4.918 4.963 -0.045 RESID 177 (H): C 173.476 173.476 173.099 0.377 RESID 177 (H): CA 54.169 54.169 53.370 0.799 RESID 177 (H): CB 30.669 30.669 29.820 0.849 RESID 177 (H): H 7.997 7.997 8.270 -0.273 RESID 178 (V): HA 4.325 4.325 3.914 0.411 RESID 178 (V): C 177.293 177.293 176.007 1.286 RESID 178 (V): CA 63.310 63.310 62.362 0.948 RESID 178 (V): CB 31.144 31.144 31.693 -0.549 RESID 179 (V): N 122.767 122.767 116.372 6.395 RESID 179 (V): HA 5.100 5.100 3.719 1.381 RESID 179 (V): C 176.280 176.280 175.623 0.657 RESID 179 (V): CA 60.226 60.226 63.955 -3.729 RESID 179 (V): CB 33.839 33.839 29.942 3.897 RESID 179 (V): H 8.658 8.658 9.332 -0.674 RESID 180 (K): N 122.543 122.543 118.068 4.475 RESID 180 (K): HA 5.107 5.107 4.464 0.643 RESID 180 (K): C 175.889 175.889 176.199 -0.310 RESID 180 (K): CA 54.156 54.156 57.571 -3.415 RESID 180 (K): CB 35.255 35.255 33.177 2.078 RESID 180 (K): H 8.588 8.588 7.814 0.774 RESID 181 (C): N 120.405 120.405 118.401 2.004 RESID 181 (C): HA 6.024 6.024 4.620 1.404 RESID 181 (C): C 172.583 172.583 173.197 -0.614 RESID 181 (C): CA 56.002 56.002 60.252 -4.250 RESID 181 (C): CB 31.560 31.560 28.977 2.583 RESID 181 (C): H 9.202 9.202 7.947 1.255 RESID 182 (Y): N 118.589 118.589 117.643 0.946 RESID 182 (Y): HA 4.546 4.546 4.731 -0.185 RESID 182 (Y): C 173.983 173.983 172.892 1.091 RESID 182 (Y): CA 56.014 56.014 57.518 -1.504 RESID 182 (Y): CB 38.852 38.852 38.452 0.400 RESID 182 (Y): H 8.490 8.490 7.756 0.734 RESID 183 (W): N 120.355 120.355 124.159 -3.804 RESID 183 (W): HA 4.638 4.638 4.965 -0.327 RESID 183 (W): C 177.492 177.492 175.414 2.078 RESID 183 (W): CA 58.638 58.638 56.844 1.794 RESID 183 (W): CB 30.246 30.246 32.147 -1.901 RESID 183 (W): H 7.784 7.784 8.418 -0.634 RESID 184 (G): N 109.318 109.318 109.191 0.127 RESID 184 (G): C 171.844 171.844 174.251 -2.407 RESID 184 (G): CA 44.710 44.710 45.924 -1.214 RESID 184 (G): H 9.058 9.058 8.507 0.551 RESID 185 (K): N 125.469 125.469 123.530 1.939 RESID 185 (K): HA 4.189 4.189 4.222 -0.033 RESID 185 (K): CA 57.779 57.779 56.477 1.302 RESID 185 (K): CB 33.931 33.931 32.560 1.371 RESID 185 (K): H 7.365 7.365 8.053 -0.688 N HA C CA CB H RESID 91 (S): 0.309 -0.409 ----- 0.750 0.134 -0.012 RESID 92 (T): -5.828 -0.346 0.594 -1.543 -0.039 -0.655 RESID 93 (Y): 4.103 0.172 -0.001 -1.285 0.365 -0.447 RESID 94 (E): 3.408 -0.395 0.762 -0.712 -1.108 0.451 RESID 95 (S): 0.866 -0.368 1.947 1.128 -3.179 -0.775 RESID 96 (N): -6.504 -0.613 1.523 1.484 -1.595 0.219 RESID 97 (T): -7.200 -0.494 1.834 1.012 -2.049 -1.088 RESID 98 (K): -4.990 -0.437 1.614 1.839 -2.301 -1.067 RESID 99 (Q): -5.480 -0.609 1.121 1.359 0.014 -0.144 RESID 100 (L): 0.764 -0.501 1.298 1.410 ----- -0.526 RESID 101 (S): 3.462 0.731 0.991 -3.214 3.000 0.355 RESID 102 (Y): 6.335 -0.618 -0.369 4.268 0.701 1.483 RESID 103 (D): -11.393 -0.554 1.833 4.700 0.429 0.170 RESID 104 (E): ----- -0.292 0.802 0.277 0.121 ----- RESID 105 (V): 3.150 -0.162 4.103 2.271 0.357 -0.403 RESID 106 (V): 1.736 -0.959 -0.209 5.092 -1.325 0.688 RESID 107 (N): -5.011 -0.175 -0.983 3.103 -1.189 -2.543 RESID 108 (Q): -5.646 0.382 -2.764 -4.522 1.208 -1.240 RESID 109 (S): -5.272 0.107 -3.610 -6.064 2.578 -0.911 RESID 110 (S): 0.221 0.260 ----- -5.393 0.171 0.570 RESID 111 (P): ----- -1.262 -3.139 -3.387 -0.051 ----- RESID 112 (S): -6.800 0.236 -2.309 -3.347 0.456 -0.768 RESID 113 (N): 5.719 0.042 -0.275 -1.648 -0.167 0.093 RESID 114 (C): 8.815 0.556 -2.799 -3.451 3.092 1.379 RESID 115 (T): 9.347 0.541 -3.168 -0.534 0.799 0.199 RESID 116 (V): 5.359 0.018 -0.740 -5.924 5.040 1.448 RESID 117 (Y): ----- 0.597 -3.691 -3.772 2.005 ----- RESID 118 (C): 10.793 0.750 -2.271 -3.034 0.280 1.123 RESID 119 (G): 11.798 ----- 0.174 -1.933 ----- 0.743 RESID 120 (G): -5.512 ----- 0.792 0.532 ----- -1.201 RESID 121 (V): -1.419 -0.533 -0.971 -0.973 -3.885 -0.384 RESID 122 (T): -7.779 -0.590 -0.764 -0.344 -2.012 -2.091 RESID 123 (S): 0.862 0.105 1.689 -0.514 -1.165 -0.349 RESID 124 (G): -2.377 ----- 2.080 1.224 ----- 0.182 RESID 125 (L): -1.381 -0.533 1.699 3.083 -3.800 -0.752 RESID 126 (T): -0.680 0.418 1.071 -1.190 1.151 -1.166 RESID 127 (E): -4.352 -0.490 2.866 3.973 1.406 0.972 RESID 128 (Q): -6.456 -0.674 3.597 6.311 -3.560 0.835 RESID 129 (L): -0.309 -0.097 2.878 2.053 -1.374 -0.277 RESID 130 (M): -3.501 0.374 1.351 -0.773 4.063 -0.774 RESID 131 (R): 3.309 -0.643 1.153 2.761 -1.505 0.553 RESID 132 (Q): 4.714 -0.265 0.533 2.736 -1.583 -0.116 RESID 133 (T): -3.884 -0.171 1.736 3.810 ----- -0.349 RESID 134 (F): -5.573 0.290 0.188 6.510 -0.069 1.017 RESID 135 (S): 0.542 0.512 ----- 2.429 -0.337 -0.289 RESID 136 (P): ----- -0.249 -0.380 2.260 -0.557 ----- RESID 137 (F): -6.576 -0.336 1.382 0.752 ----- -0.781 RESID 138 (G): -0.193 ----- -1.609 2.303 ----- 0.462 RESID 139 (Q): 1.591 -0.542 2.607 0.208 ----- -0.049 RESID 140 (I): 12.928 -1.178 3.569 2.116 -2.712 0.078 RESID 141 (M): 6.724 -0.083 1.706 -0.089 -3.954 0.390 RESID 142 (E): -7.308 -0.881 -2.622 0.637 2.492 -1.525 RESID 143 (I): 0.798 -0.114 -2.680 -0.656 1.541 -0.697 RESID 144 (R): 3.092 0.265 0.214 -4.205 1.049 -0.132 RESID 145 (V): 0.884 0.294 -2.671 -1.366 0.570 0.736 RESID 146 (F): -4.634 0.703 ----- -6.975 -1.493 -0.990 RESID 147 (P): ----- 0.070 0.131 0.881 -0.103 ----- RESID 148 (D): -5.330 0.172 -1.311 -1.783 -0.952 0.695 RESID 149 (K): -2.723 2.051 -0.561 -3.973 3.342 0.014 RESID 150 (G): 0.534 ----- -4.497 -0.865 ----- 0.460 RESID 151 (Y): -6.099 1.999 -5.440 -6.515 4.456 -0.791 RESID 152 (S): -1.716 1.253 -3.842 -5.978 4.737 1.185 RESID 153 (F): 0.955 1.775 -2.873 -5.972 3.607 0.340 RESID 154 (V): 6.940 0.567 -4.844 -3.615 2.219 1.123 RESID 155 (R): 10.747 1.051 -1.424 -2.447 2.513 1.438 RESID 156 (F): 9.811 0.820 -2.129 0.436 3.385 0.948 RESID 157 (N): -3.120 -0.022 0.207 0.546 ----- 0.656 RESID 158 (S): -4.341 0.835 1.359 -1.074 ----- -0.391 RESID 159 (H): 7.247 -0.106 2.761 5.965 -4.321 1.695 RESID 160 (E): -5.133 -0.644 2.324 4.516 -0.073 0.413 RESID 161 (S): -3.994 -0.557 -0.195 6.245 -2.702 -0.165 RESID 162 (A): -6.506 -0.589 -0.056 1.623 ----- -1.742 RESID 163 (A): -6.028 -1.150 2.531 2.596 ----- -0.253 RESID 164 (H): -2.806 -0.995 3.614 6.414 -3.439 0.483 RESID 165 (A): -0.445 -2.140 1.390 3.735 -0.182 -0.279 RESID 166 (I): -4.603 -1.540 3.243 7.010 -2.915 -0.685 RESID 167 (V): -6.067 -1.290 2.992 4.733 -4.902 -1.392 RESID 168 (S): -1.267 -1.307 1.755 5.369 -1.271 -0.797 RESID 169 (V): -1.956 -0.608 3.292 1.339 -3.346 -0.519 RESID 170 (N): 0.026 -0.694 0.231 3.754 1.428 -1.267 RESID 171 (G): 1.432 ----- 0.365 0.920 ----- -0.019 RESID 172 (T): -1.624 0.538 -2.852 -1.544 2.245 -0.091 RESID 173 (T): -2.739 0.744 0.823 -0.172 -0.839 0.356 RESID 174 (I): 0.955 -0.255 0.469 2.500 1.853 0.842 RESID 175 (E): ----- -0.767 1.387 1.548 -1.667 ----- RESID 176 (G): ----- ----- 0.121 0.365 ----- ----- RESID 177 (H): -2.114 -0.045 0.377 0.799 0.849 -0.273 RESID 178 (V): ----- 0.411 1.286 0.948 -0.549 ----- RESID 179 (V): 6.395 1.381 0.657 -3.729 3.897 -0.674 RESID 180 (K): 4.475 0.643 -0.310 -3.415 2.078 0.774 RESID 181 (C): 2.004 1.404 -0.614 -4.250 2.583 1.255 RESID 182 (Y): 0.946 -0.185 1.091 -1.504 0.400 0.734 RESID 183 (W): -3.804 -0.327 2.078 1.794 -1.901 -0.634 RESID 184 (G): 0.127 ----- -2.407 -1.214 ----- 0.551 RESID 185 (K): 1.939 -0.033 ----- 1.302 1.371 -0.688 DATA CS_STAT_INFO N RMS: 5.148 ppm Count: 88 Average Difference: 0.356 +/- 5.165 ppm DATA CS_STAT_INFO HA RMS: 0.729 ppm Count: 104 Average Difference: 0.092 +/- 0.727 ppm DATA CS_STAT_INFO C RMS: 2.134 ppm Count: 91 Average Difference: -0.165 +/- 2.140 ppm DATA CS_STAT_INFO CA RMS: 3.273 ppm Count: 96 Average Difference: -0.246 +/- 3.281 ppm DATA CS_STAT_INFO CB RMS: 2.286 ppm Count: 80 Average Difference: -0.023 +/- 2.301 ppm DATA CS_STAT_INFO HN RMS: 0.856 ppm Count: 88 Average Difference: 0.052 +/- 0.859 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 123.180 -1.693 RESID 90 (K): HA 4.287 4.287 4.468 -0.181 RESID 90 (K): C 176.659 176.659 176.271 0.388 RESID 90 (K): CA 56.379 56.379 56.441 -0.062 RESID 90 (K): CB 33.029 33.029 32.131 0.898 RESID 90 (K): H 8.419 8.419 8.272 0.147 RESID 91 (S): N 116.987 116.987 121.246 -4.259 RESID 91 (S): HA 4.499 4.499 4.547 -0.048 RESID 91 (S): CA 58.118 58.118 55.861 2.257 RESID 91 (S): CB 63.917 63.917 60.062 3.855 RESID 91 (S): H 8.377 8.377 8.675 -0.298 RESID 92 (T): N 115.637 115.637 119.074 -3.437 RESID 92 (T): HA 4.301 4.301 4.035 0.266 RESID 92 (T): C 174.252 174.252 173.927 0.325 RESID 92 (T): CA 62.008 62.008 63.176 -1.168 RESID 92 (T): CB 69.664 69.664 68.149 1.515 RESID 92 (T): H 8.157 8.157 8.434 -0.277 RESID 93 (Y): N 121.749 121.749 119.077 2.672 RESID 93 (Y): HA 4.565 4.565 4.556 0.009 RESID 93 (Y): C 175.709 175.709 175.378 0.331 RESID 93 (Y): CA 57.989 57.989 59.231 -1.242 RESID 93 (Y): CB 38.725 38.725 38.706 0.019 RESID 93 (Y): H 8.135 8.135 8.795 -0.660 RESID 94 (E): N 122.518 122.518 118.009 4.509 RESID 94 (E): HA 4.274 4.274 4.653 -0.379 RESID 94 (E): C 176.145 176.145 174.767 1.378 RESID 94 (E): CA 56.408 56.408 57.274 -0.866 RESID 94 (E): CB 30.467 30.467 30.916 -0.449 RESID 94 (E): H 8.227 8.227 7.990 0.237 RESID 95 (S): N 116.709 116.709 116.249 0.460 RESID 95 (S): HA 4.415 4.415 4.602 -0.187 RESID 95 (S): C 174.420 174.420 171.964 2.456 RESID 95 (S): CA 58.355 58.355 57.100 1.255 RESID 95 (S): CB 63.834 63.834 66.940 -3.106 RESID 95 (S): H 8.284 8.284 8.292 -0.008 RESID 96 (N): N 120.886 120.886 124.519 -3.633 RESID 96 (N): HA 4.800 4.800 5.702 -0.902 RESID 96 (N): C 175.387 175.387 174.699 0.688 RESID 96 (N): CA 53.381 53.381 51.897 1.484 RESID 96 (N): CB 38.754 38.754 40.667 -1.913 RESID 96 (N): H 8.502 8.502 8.846 -0.344 RESID 97 (T): N 114.308 114.308 116.521 -2.213 RESID 97 (T): HA 4.325 4.325 4.851 -0.526 RESID 97 (T): C 174.335 174.335 172.945 1.390 RESID 97 (T): CA 62.018 62.018 60.604 1.414 RESID 97 (T): CB 69.721 69.721 71.251 -1.530 RESID 97 (T): H 8.113 8.113 9.447 -1.334 RESID 98 (K): N 123.883 123.883 129.471 -5.588 RESID 98 (K): HA 4.323 4.323 4.710 -0.387 RESID 98 (K): C 176.184 176.184 174.376 1.808 RESID 98 (K): CA 56.296 56.296 54.491 1.805 RESID 98 (K): CB 32.962 32.962 34.968 -2.006 RESID 98 (K): H 8.251 8.251 9.220 -0.969 RESID 99 (Q): N 122.619 122.619 127.838 -5.219 RESID 99 (Q): HA 4.360 4.360 4.775 -0.415 RESID 99 (Q): C 175.905 175.905 174.750 1.155 RESID 99 (Q): CA 55.630 55.630 54.129 1.501 RESID 99 (Q): CB 29.624 29.624 30.085 -0.461 RESID 99 (Q): H 8.386 8.386 8.440 -0.054 RESID 100 (L): N 124.410 124.410 123.310 1.100 RESID 100 (L): HA 4.468 4.468 4.926 -0.458 RESID 100 (L): C 176.570 176.570 174.731 1.839 RESID 100 (L): CA 54.811 54.811 53.691 1.120 RESID 100 (L): H 8.459 8.459 8.343 0.116 RESID 101 (S): N 116.072 116.072 114.047 2.025 RESID 101 (S): HA 4.737 4.737 4.057 0.680 RESID 101 (S): C 175.146 175.146 173.752 1.394 RESID 101 (S): CA 56.621 56.621 59.215 -2.594 RESID 101 (S): CB 65.176 65.176 62.575 2.601 RESID 101 (S): H 8.642 8.642 8.179 0.463 RESID 102 (Y): N 126.261 126.261 119.191 7.070 RESID 102 (Y): HA 3.782 3.782 4.592 -0.810 RESID 102 (Y): C 175.344 175.344 176.173 -0.829 RESID 102 (Y): CA 62.804 62.804 58.033 4.771 RESID 102 (Y): CB 38.239 38.239 38.975 -0.736 RESID 102 (Y): H 9.316 9.316 7.684 1.632 RESID 103 (D): N 116.143 116.143 125.916 -9.773 RESID 103 (D): HA 4.118 4.118 4.801 -0.683 RESID 103 (D): C 177.732 177.732 176.183 1.549 RESID 103 (D): CA 57.134 57.134 52.779 4.355 RESID 103 (D): CB 40.534 40.534 40.520 0.014 RESID 103 (D): H 8.406 8.406 8.854 -0.448 RESID 104 (E): HA 4.184 4.184 4.384 -0.200 RESID 104 (E): C 178.809 178.809 177.114 1.695 RESID 104 (E): CA 58.529 58.529 58.466 0.063 RESID 104 (E): CB 30.218 30.218 29.800 0.418 RESID 105 (V): N 120.479 120.479 115.041 5.438 RESID 105 (V): HA 3.847 3.847 3.972 -0.125 RESID 105 (V): C 180.157 180.157 175.754 4.403 RESID 105 (V): CA 66.246 66.246 62.708 3.538 RESID 105 (V): CB 32.381 32.381 31.179 1.202 RESID 105 (V): H 8.226 8.226 8.421 -0.195 RESID 106 (V): N 119.497 119.497 122.547 -3.050 RESID 106 (V): HA 3.763 3.763 4.156 -0.393 RESID 106 (V): C 176.053 176.053 175.308 0.745 RESID 106 (V): CA 65.425 65.425 62.222 3.203 RESID 106 (V): CB 31.277 31.277 31.553 -0.276 RESID 106 (V): H 8.895 8.895 7.674 1.221 RESID 107 (N): N 116.913 116.913 121.966 -5.053 RESID 107 (N): HA 5.089 5.089 4.836 0.253 RESID 107 (N): C 175.311 175.311 176.388 -1.077 RESID 107 (N): CA 53.506 53.506 50.710 2.796 RESID 107 (N): CB 39.807 39.807 41.272 -1.465 RESID 107 (N): H 7.095 7.095 8.225 -1.130 RESID 108 (Q): N 118.556 118.556 123.656 -5.100 RESID 108 (Q): HA 4.280 4.280 3.860 0.420 RESID 108 (Q): C 174.809 174.809 177.463 -2.654 RESID 108 (Q): CA 56.581 56.581 61.236 -4.655 RESID 108 (Q): CB 29.734 29.734 28.646 1.088 RESID 108 (Q): H 7.659 7.659 8.680 -1.021 RESID 109 (S): N 109.897 109.897 114.773 -4.876 RESID 109 (S): HA 4.193 4.193 4.097 0.096 RESID 109 (S): C 172.760 172.760 176.567 -3.807 RESID 109 (S): CA 55.580 55.580 61.613 -6.033 RESID 109 (S): CB 64.828 64.828 62.257 2.571 RESID 109 (S): H 7.150 7.150 8.110 -0.960 RESID 110 (S): N 115.895 115.895 115.251 0.644 RESID 110 (S): HA 4.505 4.505 4.325 0.180 RESID 110 (S): CA 56.188 56.188 61.269 -5.081 RESID 110 (S): CB 63.205 63.205 63.189 0.016 RESID 110 (S): H 8.067 8.067 7.295 0.772 RESID 111 (P): HA 2.847 2.847 3.998 -1.151 RESID 111 (P): C 176.144 176.144 179.259 -3.115 RESID 111 (P): CA 64.145 64.145 67.008 -2.863 RESID 111 (P): CB 31.318 31.318 31.381 -0.063 RESID 112 (S): N 108.152 108.152 115.060 -6.908 RESID 112 (S): HA 4.290 4.290 4.036 0.254 RESID 112 (S): C 174.889 174.889 177.107 -2.218 RESID 112 (S): CA 58.426 58.426 61.833 -3.407 RESID 112 (S): CB 63.343 63.343 62.843 0.500 RESID 112 (S): H 7.385 7.385 8.156 -0.771 RESID 113 (N): N 122.412 122.412 116.722 5.690 RESID 113 (N): HA 4.691 4.691 4.694 -0.003 RESID 113 (N): C 176.514 176.514 176.895 -0.381 RESID 113 (N): CA 53.757 53.757 55.424 -1.667 RESID 113 (N): CB 37.703 37.703 37.900 -0.197 RESID 113 (N): H 8.050 8.050 7.735 0.315 RESID 114 (C): N 125.846 125.846 117.893 7.953 RESID 114 (C): HA 4.924 4.924 4.343 0.581 RESID 114 (C): C 174.176 174.176 176.819 -2.643 RESID 114 (C): CA 58.017 58.017 61.695 -3.678 RESID 114 (C): CB 31.107 31.107 28.201 2.906 RESID 114 (C): H 9.583 9.583 8.218 1.365 RESID 115 (T): N 120.417 120.417 110.621 9.796 RESID 115 (T): HA 5.135 5.135 4.686 0.449 RESID 115 (T): C 172.689 172.689 175.878 -3.189 RESID 115 (T): CA 63.582 63.582 63.513 0.069 RESID 115 (T): CB 69.700 69.700 69.046 0.654 RESID 115 (T): H 8.876 8.876 8.587 0.289 RESID 116 (V): N 126.183 126.183 121.184 4.999 RESID 116 (V): HA 4.267 4.267 4.367 -0.100 RESID 116 (V): C 174.423 174.423 175.365 -0.942 RESID 116 (V): CA 60.660 60.660 66.621 -5.961 RESID 116 (V): CB 34.283 34.283 29.368 4.915 RESID 116 (V): H 9.360 9.360 7.916 1.444 RESID 117 (Y): HA 4.942 4.942 4.354 0.588 RESID 117 (Y): C 173.666 173.666 177.176 -3.510 RESID 117 (Y): CA 56.629 56.629 60.406 -3.777 RESID 117 (Y): CB 39.879 39.879 38.002 1.877 RESID 118 (C): N 127.771 127.771 117.188 10.583 RESID 118 (C): HA 5.217 5.217 4.706 0.511 RESID 118 (C): C 173.164 173.164 175.759 -2.595 RESID 118 (C): CA 56.883 56.883 60.845 -3.962 RESID 118 (C): CB 28.497 28.497 29.066 -0.569 RESID 118 (C): H 8.399 8.399 7.713 0.686 RESID 119 (G): N 116.310 116.310 104.508 11.802 RESID 119 (G): C 172.772 172.772 172.608 0.164 RESID 119 (G): CA 43.474 43.474 45.261 -1.786 RESID 119 (G): H 9.383 9.383 8.599 0.784 RESID 120 (G): N 105.295 105.295 110.865 -5.570 RESID 120 (G): C 175.178 175.178 174.526 0.652 RESID 120 (G): CA 44.575 44.575 44.782 -0.207 RESID 120 (G): H 8.098 8.098 9.063 -0.965 RESID 121 (V): N 122.520 122.520 124.289 -1.769 RESID 121 (V): HA 3.716 3.716 4.089 -0.373 RESID 121 (V): C 175.090 175.090 175.748 -0.658 RESID 121 (V): CA 60.729 60.729 61.758 -1.029 RESID 121 (V): CB 28.700 28.700 32.974 -4.274 RESID 121 (V): H 8.235 8.235 8.666 -0.431 RESID 122 (T): N 113.335 113.335 119.701 -6.366 RESID 122 (T): HA 3.784 3.784 3.877 -0.093 RESID 122 (T): C 173.764 173.764 174.133 -0.369 RESID 122 (T): CA 63.643 63.643 63.475 0.168 RESID 122 (T): CB 68.030 68.030 69.632 -1.602 RESID 122 (T): H 6.669 6.669 8.696 -2.027 RESID 123 (S): N 114.241 114.241 113.135 1.106 RESID 123 (S): HA 4.616 4.616 4.455 0.161 RESID 123 (S): C 173.441 173.441 171.657 1.784 RESID 123 (S): CA 57.942 57.942 58.382 -0.440 RESID 123 (S): CB 65.215 65.215 66.334 -1.119 RESID 123 (S): H 7.098 7.098 7.430 -0.332 RESID 124 (G): N 106.902 106.902 110.446 -3.544 RESID 124 (G): C 174.210 174.210 172.588 1.622 RESID 124 (G): CA 45.578 45.578 44.097 1.481 RESID 124 (G): H 8.590 8.590 8.367 0.223 RESID 125 (L): N 119.146 119.146 121.902 -2.756 RESID 125 (L): HA 3.969 3.969 4.313 -0.344 RESID 125 (L): C 175.331 175.331 173.856 1.475 RESID 125 (L): CA 56.925 56.925 54.118 2.807 RESID 125 (L): CB 40.935 40.935 45.855 -4.920 RESID 125 (L): H 8.039 8.039 8.665 -0.626 RESID 126 (T): N 114.805 114.805 118.739 -3.934 RESID 126 (T): HA 4.634 4.634 4.316 0.319 RESID 126 (T): C 174.370 174.370 173.101 1.269 RESID 126 (T): CA 58.680 58.680 60.003 -1.323 RESID 126 (T): CB 73.251 73.251 71.375 1.876 RESID 126 (T): H 6.730 6.730 8.612 -1.882 RESID 127 (E): N 122.658 122.658 128.066 -5.408 RESID 127 (E): HA 3.642 3.642 4.310 -0.668 RESID 127 (E): C 178.016 178.016 175.558 2.458 RESID 127 (E): CA 60.383 60.383 55.321 5.062 RESID 127 (E): CB 28.979 28.979 27.980 0.999 RESID 127 (E): H 9.373 9.373 8.262 1.111 RESID 128 (Q): N 119.097 119.097 126.216 -7.119 RESID 128 (Q): HA 3.998 3.998 4.659 -0.661 RESID 128 (Q): C 177.841 177.841 175.059 2.782 RESID 128 (Q): CA 59.199 59.199 53.416 5.783 RESID 128 (Q): CB 27.581 27.581 30.608 -3.027 RESID 128 (Q): H 8.631 8.631 7.864 0.767 RESID 129 (L): N 121.528 121.528 121.203 0.325 RESID 129 (L): HA 4.229 4.229 4.339 -0.110 RESID 129 (L): C 181.196 181.196 177.890 3.306 RESID 129 (L): CA 57.562 57.562 54.623 2.939 RESID 129 (L): CB 42.574 42.574 43.943 -1.369 RESID 129 (L): H 8.201 8.201 8.458 -0.257 RESID 130 (M): N 118.544 118.544 121.044 -2.500 RESID 130 (M): HA 4.594 4.594 4.224 0.370 RESID 130 (M): C 177.882 177.882 175.948 1.934 RESID 130 (M): CA 57.276 57.276 58.557 -1.281 RESID 130 (M): CB 36.491 36.491 32.136 4.356 RESID 130 (M): H 7.666 7.666 8.552 -0.886 RESID 131 (R): N 123.117 123.117 119.142 3.975 RESID 131 (R): HA 3.795 3.795 4.300 -0.505 RESID 131 (R): C 179.170 179.170 177.553 1.617 RESID 131 (R): CA 60.727 60.727 57.649 3.078 RESID 131 (R): CB 29.440 29.440 30.373 -0.933 RESID 131 (R): H 8.995 8.995 8.066 0.929 RESID 132 (Q): N 119.482 119.482 117.006 2.476 RESID 132 (Q): HA 4.084 4.084 4.454 -0.370 RESID 132 (Q): C 177.996 177.996 176.732 1.264 RESID 132 (Q): CA 58.744 58.744 56.336 2.408 RESID 132 (Q): CB 28.682 28.682 29.884 -1.202 RESID 132 (Q): H 8.700 8.700 8.937 -0.237 RESID 133 (T): N 113.839 113.839 115.836 -1.997 RESID 133 (T): HA 3.760 3.760 3.990 -0.230 RESID 133 (T): C 174.783 174.783 173.354 1.429 RESID 133 (T): CA 66.475 66.475 62.880 3.595 RESID 133 (T): H 7.747 7.747 7.735 0.012 RESID 134 (F): N 113.872 113.872 118.414 -4.542 RESID 134 (F): HA 5.145 5.145 4.776 0.369 RESID 134 (F): C 176.018 176.018 175.256 0.762 RESID 134 (F): CA 61.427 61.427 56.096 5.331 RESID 134 (F): CB 40.207 40.207 41.175 -0.968 RESID 134 (F): H 8.290 8.290 7.431 0.859 RESID 135 (S): N 118.855 118.855 117.406 1.449 RESID 135 (S): HA 4.617 4.617 4.124 0.493 RESID 135 (S): CA 62.910 62.910 59.755 3.155 RESID 135 (S): CB 62.881 62.881 63.357 -0.476 RESID 135 (S): H 8.443 8.443 8.482 -0.039 RESID 136 (P): HA 4.167 4.167 4.419 -0.252 RESID 136 (P): C 177.396 177.396 177.539 -0.143 RESID 136 (P): CA 65.260 65.260 62.826 2.434 RESID 136 (P): CB 31.453 31.453 31.680 -0.227 RESID 137 (F): N 111.037 111.037 118.192 -7.155 RESID 137 (F): HA 4.294 4.294 4.411 -0.117 RESID 137 (F): C 175.425 175.425 174.505 0.920 RESID 137 (F): CA 59.062 59.062 58.032 1.030 RESID 137 (F): H 7.457 7.457 8.165 -0.708 RESID 138 (G): N 106.014 106.014 105.507 0.507 RESID 138 (G): C 170.556 170.556 172.210 -1.654 RESID 138 (G): CA 45.007 45.007 41.943 3.064 RESID 138 (G): H 7.704 7.704 7.177 0.527 RESID 139 (Q): N 119.012 119.012 117.549 1.463 RESID 139 (Q): HA 4.332 4.332 4.892 -0.560 RESID 139 (Q): C 175.168 175.168 172.642 2.526 RESID 139 (Q): CA 55.901 55.901 55.966 -0.065 RESID 139 (Q): H 8.458 8.458 8.289 0.169 RESID 140 (I): N 127.533 127.533 115.453 12.080 RESID 140 (I): HA 3.659 3.659 5.026 -1.367 RESID 140 (I): C 176.469 176.469 173.048 3.421 RESID 140 (I): CA 61.785 61.785 59.667 2.118 RESID 140 (I): CB 38.591 38.591 41.437 -2.846 RESID 140 (I): H 8.684 8.684 8.654 0.030 RESID 141 (M): N 125.804 125.804 119.107 6.697 RESID 141 (M): HA 4.707 4.707 4.760 -0.053 RESID 141 (M): C 176.718 176.718 174.911 1.807 RESID 141 (M): CA 54.065 54.065 53.792 0.273 RESID 141 (M): CB 31.967 31.967 36.199 -4.232 RESID 141 (M): H 9.451 9.451 9.249 0.202 RESID 142 (E): N 118.735 118.735 125.668 -6.933 RESID 142 (E): HA 4.390 4.390 5.180 -0.790 RESID 142 (E): C 173.084 173.084 175.695 -2.611 RESID 142 (E): CA 56.207 56.207 55.632 0.575 RESID 142 (E): CB 33.127 33.127 30.832 2.295 RESID 142 (E): H 7.431 7.431 9.002 -1.571 RESID 143 (I): N 125.550 125.550 123.815 1.735 RESID 143 (I): HA 4.685 4.685 4.615 0.070 RESID 143 (I): C 174.534 174.534 177.362 -2.828 RESID 143 (I): CA 60.617 60.617 61.062 -0.445 RESID 143 (I): CB 41.337 41.337 39.942 1.395 RESID 143 (I): H 8.688 8.688 8.918 -0.230 RESID 144 (R): N 126.173 126.173 120.576 5.597 RESID 144 (R): HA 4.700 4.700 3.936 0.764 RESID 144 (R): C 175.488 175.488 176.337 -0.849 RESID 144 (R): CA 54.184 54.184 59.097 -4.913 RESID 144 (R): CB 33.211 33.211 31.095 2.116 RESID 144 (R): H 8.804 8.804 8.823 -0.019 RESID 145 (V): N 118.486 118.486 117.039 1.447 RESID 145 (V): HA 4.412 4.412 4.572 -0.160 RESID 145 (V): C 173.632 173.632 176.362 -2.730 RESID 145 (V): CA 60.061 60.061 61.123 -1.062 RESID 145 (V): CB 34.491 34.491 34.660 -0.169 RESID 145 (V): H 8.681 8.681 7.818 0.863 RESID 146 (F): N 120.302 120.302 123.126 -2.824 RESID 146 (F): HA 4.851 4.851 4.171 0.680 RESID 146 (F): CA 54.599 54.599 61.807 -7.208 RESID 146 (F): CB 37.341 37.341 38.709 -1.368 RESID 146 (F): H 8.016 8.016 8.313 -0.297 RESID 147 (P): HA 4.114 4.114 4.094 0.020 RESID 147 (P): C 178.002 178.002 179.034 -1.032 RESID 147 (P): CA 65.967 65.967 65.382 0.585 RESID 147 (P): CB 31.929 31.929 31.401 0.528 RESID 148 (D): N 115.029 115.029 120.573 -5.544 RESID 148 (D): HA 4.421 4.421 4.308 0.113 RESID 148 (D): C 176.722 176.722 177.895 -1.173 RESID 148 (D): CA 55.640 55.640 57.668 -2.028 RESID 148 (D): CB 39.178 39.178 40.348 -1.170 RESID 148 (D): H 8.949 8.949 7.922 1.027 RESID 149 (K): N 116.658 116.658 119.529 -2.871 RESID 149 (K): HA 4.572 4.572 2.994 1.578 RESID 149 (K): C 177.412 177.412 177.944 -0.532 RESID 149 (K): CA 54.909 54.909 59.015 -4.106 RESID 149 (K): CB 34.907 34.907 31.858 3.049 RESID 149 (K): H 7.351 7.351 7.390 -0.039 RESID 150 (G): N 107.403 107.403 107.456 -0.053 RESID 150 (G): C 172.439 172.439 176.965 -4.526 RESID 150 (G): CA 46.678 46.678 48.167 -1.489 RESID 150 (G): H 7.867 7.867 8.019 -0.152 RESID 151 (Y): N 113.234 113.234 119.186 -5.952 RESID 151 (Y): HA 5.819 5.819 4.275 1.544 RESID 151 (Y): C 171.953 171.953 177.683 -5.730 RESID 151 (Y): CA 54.342 54.342 60.959 -6.617 RESID 151 (Y): CB 42.260 42.260 38.768 3.492 RESID 151 (Y): H 7.047 7.047 8.070 -1.023 RESID 152 (S): N 113.381 113.381 115.877 -2.496 RESID 152 (S): HA 5.188 5.188 3.890 1.298 RESID 152 (S): C 172.548 172.548 176.395 -3.847 RESID 152 (S): CA 55.136 55.136 61.137 -6.001 RESID 152 (S): CB 67.732 67.732 62.830 4.902 RESID 152 (S): H 8.552 8.552 7.617 0.935 RESID 153 (F): N 119.703 119.703 117.974 1.729 RESID 153 (F): HA 5.820 5.820 3.727 2.093 RESID 153 (F): C 175.155 175.155 178.226 -3.071 RESID 153 (F): CA 55.818 55.818 61.968 -6.150 RESID 153 (F): CB 42.465 42.465 38.195 4.270 RESID 153 (F): H 8.674 8.674 8.557 0.117 RESID 154 (V): N 123.707 123.707 118.066 5.641 RESID 154 (V): HA 4.269 4.269 3.730 0.539 RESID 154 (V): C 173.083 173.083 178.236 -5.153 RESID 154 (V): CA 61.253 61.253 65.196 -3.943 RESID 154 (V): CB 34.005 34.005 31.806 2.199 RESID 154 (V): H 9.116 9.116 7.471 1.645 RESID 155 (R): N 128.410 128.410 118.022 10.388 RESID 155 (R): HA 5.167 5.167 4.189 0.978 RESID 155 (R): C 175.835 175.835 178.177 -2.342 RESID 155 (R): CA 54.916 54.916 57.895 -2.979 RESID 155 (R): CB 33.520 33.520 31.107 2.413 RESID 155 (R): H 8.948 8.948 7.631 1.317 RESID 156 (F): N 126.351 126.351 117.497 8.854 RESID 156 (F): HA 5.368 5.368 4.321 1.047 RESID 156 (F): C 174.622 174.622 177.547 -2.925 RESID 156 (F): CA 58.181 58.181 56.330 1.851 RESID 156 (F): CB 42.691 42.691 37.365 5.326 RESID 156 (F): H 8.998 8.998 8.144 0.854 RESID 157 (N): N 115.957 115.957 117.628 -1.671 RESID 157 (N): HA 4.825 4.825 4.557 0.268 RESID 157 (N): C 174.833 174.833 174.479 0.354 RESID 157 (N): CA 53.497 53.497 53.155 0.342 RESID 157 (N): H 8.613 8.613 7.937 0.676 RESID 158 (S): N 110.911 110.911 113.328 -2.417 RESID 158 (S): HA 5.095 5.095 4.555 0.540 RESID 158 (S): C 174.009 174.009 173.044 0.965 RESID 158 (S): CA 56.643 56.643 57.807 -1.164 RESID 158 (S): H 7.425 7.425 7.287 0.138 RESID 159 (H): N 125.829 125.829 118.514 7.315 RESID 159 (H): HA 4.674 4.674 4.548 0.126 RESID 159 (H): C 176.628 176.628 174.993 1.635 RESID 159 (H): CA 58.865 58.865 54.510 4.355 RESID 159 (H): CB 29.143 29.143 31.489 -2.346 RESID 159 (H): H 9.384 9.384 7.480 1.904 RESID 160 (E): N 119.198 119.198 121.836 -2.638 RESID 160 (E): HA 4.099 4.099 4.563 -0.464 RESID 160 (E): C 178.795 178.795 176.338 2.457 RESID 160 (E): CA 60.821 60.821 56.059 4.762 RESID 160 (E): CB 28.971 28.971 28.797 0.174 RESID 160 (E): H 9.151 9.151 8.772 0.379 RESID 161 (S): N 116.669 116.669 121.376 -4.707 RESID 161 (S): HA 4.276 4.276 4.765 -0.489 RESID 161 (S): C 174.409 174.409 174.230 0.179 RESID 161 (S): CA 62.872 62.872 56.900 5.972 RESID 161 (S): CB 62.689 62.689 63.904 -1.215 RESID 161 (S): H 7.947 7.947 7.941 0.006 RESID 162 (A): N 121.401 121.401 128.599 -7.198 RESID 162 (A): HA 3.297 3.297 4.014 -0.717 RESID 162 (A): C 177.230 177.230 176.979 0.251 RESID 162 (A): CA 54.381 54.381 51.834 2.547 RESID 162 (A): H 6.769 6.769 8.146 -1.377 RESID 163 (A): N 118.561 118.561 123.273 -4.712 RESID 163 (A): HA 3.406 3.406 4.456 -1.050 RESID 163 (A): C 179.076 179.076 176.554 2.522 RESID 163 (A): CA 54.714 54.714 52.038 2.676 RESID 163 (A): H 8.003 8.003 8.951 -0.948 RESID 164 (H): N 115.038 115.038 116.528 -1.490 RESID 164 (H): HA 4.272 4.272 5.157 -0.885 RESID 164 (H): C 176.999 176.999 173.568 3.431 RESID 164 (H): CA 59.748 59.748 54.311 5.437 RESID 164 (H): CB 28.498 28.498 32.415 -3.917 RESID 164 (H): H 8.303 8.303 7.449 0.854 RESID 165 (A): N 123.037 123.037 121.009 2.028 RESID 165 (A): HA 2.316 2.316 5.109 -2.793 RESID 165 (A): C 178.376 178.376 177.274 1.102 RESID 165 (A): CA 54.563 54.563 50.826 3.737 RESID 165 (A): CB 19.127 19.127 21.166 -2.039 RESID 165 (A): H 7.890 7.890 8.019 -0.129 RESID 166 (I): N 117.435 117.435 114.776 2.659 RESID 166 (I): HA 3.160 3.160 5.201 -2.041 RESID 166 (I): C 177.722 177.722 174.573 3.149 RESID 166 (I): CA 66.140 66.140 58.438 7.702 RESID 166 (I): CB 37.889 37.889 41.955 -4.066 RESID 166 (I): H 7.759 7.759 7.870 -0.111 RESID 167 (V): N 114.054 114.054 117.618 -3.564 RESID 167 (V): HA 3.630 3.630 4.791 -1.161 RESID 167 (V): C 178.007 178.007 175.316 2.691 RESID 167 (V): CA 65.489 65.489 59.017 6.472 RESID 167 (V): CB 31.707 31.707 35.866 -4.159 RESID 167 (V): H 7.408 7.408 8.916 -1.508 RESID 168 (S): N 112.645 112.645 113.947 -1.302 RESID 168 (S): HA 4.383 4.383 5.141 -0.758 RESID 168 (S): C 175.166 175.166 173.378 1.788 RESID 168 (S): CA 61.415 61.415 56.577 4.838 RESID 168 (S): CB 64.516 64.516 65.917 -1.401 RESID 168 (S): H 7.730 7.730 8.410 -0.680 RESID 169 (V): N 118.129 118.129 121.233 -3.104 RESID 169 (V): HA 3.900 3.900 4.379 -0.479 RESID 169 (V): C 177.652 177.652 174.193 3.459 RESID 169 (V): CA 63.296 63.296 61.521 1.775 RESID 169 (V): CB 31.926 31.926 35.684 -3.758 RESID 169 (V): H 8.168 8.168 8.902 -0.734 RESID 170 (N): N 118.854 118.854 119.406 -0.552 RESID 170 (N): HA 4.169 4.169 5.105 -0.936 RESID 170 (N): C 175.748 175.748 175.613 0.135 RESID 170 (N): CA 57.522 57.522 53.642 3.880 RESID 170 (N): CB 39.753 39.753 38.699 1.054 RESID 170 (N): H 7.897 7.897 9.277 -1.380 RESID 171 (G): N 113.867 113.867 114.890 -1.023 RESID 171 (G): C 174.545 174.545 175.644 -1.099 RESID 171 (G): CA 46.056 46.056 46.565 -0.508 RESID 171 (G): H 8.602 8.602 8.794 -0.192 RESID 172 (T): N 111.817 111.817 115.336 -3.519 RESID 172 (T): HA 4.547 4.547 4.105 0.442 RESID 172 (T): C 172.112 172.112 173.200 -1.088 RESID 172 (T): CA 61.515 61.515 63.195 -1.680 RESID 172 (T): CB 71.115 71.115 68.069 3.046 RESID 172 (T): H 7.768 7.768 7.176 0.592 RESID 173 (T): N 112.807 112.807 113.973 -1.166 RESID 173 (T): HA 5.081 5.081 4.488 0.593 RESID 173 (T): C 174.841 174.841 172.305 2.536 RESID 173 (T): CA 61.268 61.268 61.870 -0.602 RESID 173 (T): CB 69.584 69.584 71.191 -1.607 RESID 173 (T): H 8.247 8.247 7.634 0.613 RESID 174 (I): N 127.076 127.076 125.114 1.962 RESID 174 (I): HA 4.194 4.194 4.653 -0.459 RESID 174 (I): C 175.154 175.154 174.522 0.632 RESID 174 (I): CA 60.814 60.814 57.921 2.893 RESID 174 (I): CB 39.913 39.913 38.172 1.741 RESID 174 (I): H 9.196 9.196 8.350 0.846 RESID 175 (E): HA 3.727 3.727 4.533 -0.806 RESID 175 (E): C 175.787 175.787 174.612 1.175 RESID 175 (E): CA 56.790 56.790 55.075 1.715 RESID 175 (E): CB 27.493 27.493 28.822 -1.329 RESID 176 (G): C 173.617 173.617 173.938 -0.321 RESID 176 (G): CA 45.057 45.057 44.712 0.345 RESID 177 (H): N 119.760 119.760 121.796 -2.036 RESID 177 (H): HA 4.918 4.918 4.631 0.287 RESID 177 (H): C 173.476 173.476 173.857 -0.381 RESID 177 (H): CA 54.169 54.169 54.995 -0.826 RESID 177 (H): CB 30.669 30.669 29.514 1.155 RESID 177 (H): H 7.997 7.997 8.453 -0.456 RESID 178 (V): HA 4.325 4.325 4.228 0.097 RESID 178 (V): C 177.293 177.293 174.892 2.401 RESID 178 (V): CA 63.310 63.310 61.685 1.625 RESID 178 (V): CB 31.144 31.144 32.892 -1.748 RESID 179 (V): N 122.767 122.767 117.601 5.166 RESID 179 (V): HA 5.100 5.100 4.285 0.815 RESID 179 (V): C 176.280 176.280 174.585 1.695 RESID 179 (V): CA 60.226 60.226 61.435 -1.210 RESID 179 (V): CB 33.839 33.839 32.069 1.770 RESID 179 (V): H 8.658 8.658 8.221 0.437 RESID 180 (K): N 122.543 122.543 118.260 4.283 RESID 180 (K): HA 5.107 5.107 4.002 1.105 RESID 180 (K): C 175.889 175.889 175.784 0.105 RESID 180 (K): CA 54.156 54.156 57.050 -2.894 RESID 180 (K): CB 35.255 35.255 32.249 3.006 RESID 180 (K): H 8.588 8.588 7.659 0.929 RESID 181 (C): N 120.405 120.405 123.796 -3.391 RESID 181 (C): HA 6.024 6.024 4.692 1.332 RESID 181 (C): C 172.583 172.583 173.350 -0.767 RESID 181 (C): CA 56.002 56.002 59.024 -3.022 RESID 181 (C): CB 31.560 31.560 26.525 5.035 RESID 181 (C): H 9.202 9.202 8.248 0.954 RESID 182 (Y): N 118.589 118.589 122.399 -3.810 RESID 182 (Y): HA 4.546 4.546 4.677 -0.131 RESID 182 (Y): C 173.983 173.983 173.433 0.550 RESID 182 (Y): CA 56.014 56.014 56.583 -0.569 RESID 182 (Y): CB 38.852 38.852 39.548 -0.696 RESID 182 (Y): H 8.490 8.490 7.571 0.919 RESID 183 (W): N 120.355 120.355 122.909 -2.554 RESID 183 (W): HA 4.638 4.638 4.880 -0.242 RESID 183 (W): C 177.492 177.492 176.040 1.452 RESID 183 (W): CA 58.638 58.638 56.919 1.719 RESID 183 (W): CB 30.246 30.246 31.081 -0.834 RESID 183 (W): H 7.784 7.784 8.721 -0.937 RESID 184 (G): N 109.318 109.318 110.498 -1.180 RESID 184 (G): C 171.844 171.844 174.446 -2.602 RESID 184 (G): CA 44.710 44.710 45.826 -1.116 RESID 184 (G): H 9.058 9.058 8.364 0.694 RESID 185 (K): N 125.469 125.469 120.595 4.874 RESID 185 (K): HA 4.189 4.189 4.465 -0.276 RESID 185 (K): CA 57.779 57.779 56.030 1.749 RESID 185 (K): CB 33.931 33.931 35.083 -1.152 RESID 185 (K): H 7.365 7.365 7.555 -0.190 N HA C CA CB H RESID 91 (S): -4.259 -0.048 ----- 2.257 3.855 -0.298 RESID 92 (T): -3.437 0.266 0.325 -1.168 1.515 -0.277 RESID 93 (Y): 2.672 0.009 0.331 -1.242 0.019 -0.660 RESID 94 (E): 4.509 -0.379 1.378 -0.866 -0.449 0.237 RESID 95 (S): 0.460 -0.187 2.456 1.255 -3.106 -0.008 RESID 96 (N): -3.633 -0.902 0.688 1.484 -1.913 -0.344 RESID 97 (T): -2.213 -0.526 1.390 1.414 -1.530 -1.334 RESID 98 (K): -5.588 -0.387 1.808 1.805 -2.006 -0.969 RESID 99 (Q): -5.219 -0.415 1.155 1.501 -0.461 -0.054 RESID 100 (L): 1.100 -0.458 1.839 1.120 ----- 0.116 RESID 101 (S): 2.025 0.680 1.394 -2.594 2.601 0.463 RESID 102 (Y): 7.070 -0.810 -0.829 4.771 -0.736 1.632 RESID 103 (D): -9.773 -0.683 1.549 4.355 0.014 -0.448 RESID 104 (E): ----- -0.200 1.695 0.063 0.418 ----- RESID 105 (V): 5.438 -0.125 4.403 3.538 1.202 -0.195 RESID 106 (V): -3.050 -0.393 0.745 3.203 -0.276 1.221 RESID 107 (N): -5.053 0.253 -1.077 2.796 -1.465 -1.130 RESID 108 (Q): -5.100 0.420 -2.654 -4.655 1.088 -1.021 RESID 109 (S): -4.876 0.096 -3.807 -6.033 2.571 -0.960 RESID 110 (S): 0.644 0.180 ----- -5.081 0.016 0.772 RESID 111 (P): ----- -1.151 -3.115 -2.863 -0.063 ----- RESID 112 (S): -6.908 0.254 -2.218 -3.407 0.500 -0.771 RESID 113 (N): 5.690 -0.003 -0.381 -1.667 -0.197 0.315 RESID 114 (C): 7.953 0.581 -2.643 -3.678 2.906 1.365 RESID 115 (T): 9.796 0.449 -3.189 0.069 0.654 0.289 RESID 116 (V): 4.999 -0.100 -0.942 -5.961 4.915 1.444 RESID 117 (Y): ----- 0.588 -3.510 -3.777 1.877 ----- RESID 118 (C): 10.583 0.511 -2.595 -3.962 -0.569 0.686 RESID 119 (G): 11.802 ----- 0.164 -1.786 ----- 0.784 RESID 120 (G): -5.570 ----- 0.652 -0.207 ----- -0.965 RESID 121 (V): -1.769 -0.373 -0.658 -1.029 -4.274 -0.431 RESID 122 (T): -6.366 -0.093 -0.369 0.168 -1.602 -2.027 RESID 123 (S): 1.106 0.161 1.784 -0.440 -1.119 -0.332 RESID 124 (G): -3.544 ----- 1.622 1.481 ----- 0.223 RESID 125 (L): -2.756 -0.344 1.475 2.807 -4.920 -0.626 RESID 126 (T): -3.934 0.319 1.269 -1.323 1.876 -1.882 RESID 127 (E): -5.408 -0.668 2.458 5.062 0.999 1.111 RESID 128 (Q): -7.119 -0.661 2.782 5.783 -3.027 0.767 RESID 129 (L): 0.325 -0.110 3.306 2.939 -1.369 -0.257 RESID 130 (M): -2.500 0.370 1.934 -1.281 4.356 -0.886 RESID 131 (R): 3.975 -0.505 1.617 3.078 -0.933 0.929 RESID 132 (Q): 2.476 -0.370 1.264 2.408 -1.202 -0.237 RESID 133 (T): -1.997 -0.230 1.429 3.595 ----- 0.012 RESID 134 (F): -4.542 0.369 0.762 5.331 -0.968 0.859 RESID 135 (S): 1.449 0.493 ----- 3.155 -0.476 -0.039 RESID 136 (P): ----- -0.252 -0.143 2.434 -0.227 ----- RESID 137 (F): -7.155 -0.117 0.920 1.030 ----- -0.708 RESID 138 (G): 0.507 ----- -1.654 3.064 ----- 0.527 RESID 139 (Q): 1.463 -0.560 2.526 -0.065 ----- 0.169 RESID 140 (I): 12.080 -1.367 3.421 2.118 -2.846 0.030 RESID 141 (M): 6.697 -0.053 1.807 0.273 -4.232 0.202 RESID 142 (E): -6.933 -0.790 -2.611 0.575 2.295 -1.571 RESID 143 (I): 1.735 0.070 -2.828 -0.445 1.395 -0.230 RESID 144 (R): 5.597 0.764 -0.849 -4.913 2.116 -0.019 RESID 145 (V): 1.447 -0.160 -2.730 -1.062 -0.169 0.863 RESID 146 (F): -2.824 0.680 ----- -7.208 -1.368 -0.297 RESID 147 (P): ----- 0.020 -1.032 0.585 0.528 ----- RESID 148 (D): -5.544 0.113 -1.173 -2.028 -1.170 1.027 RESID 149 (K): -2.871 1.578 -0.532 -4.106 3.049 -0.039 RESID 150 (G): -0.053 ----- -4.526 -1.489 ----- -0.152 RESID 151 (Y): -5.952 1.544 -5.730 -6.617 3.492 -1.023 RESID 152 (S): -2.496 1.298 -3.847 -6.001 4.902 0.935 RESID 153 (F): 1.729 2.093 -3.071 -6.150 4.270 0.117 RESID 154 (V): 5.641 0.539 -5.153 -3.943 2.199 1.645 RESID 155 (R): 10.388 0.978 -2.342 -2.979 2.413 1.317 RESID 156 (F): 8.854 1.047 -2.925 1.851 5.326 0.854 RESID 157 (N): -1.671 0.268 0.354 0.342 ----- 0.676 RESID 158 (S): -2.417 0.540 0.965 -1.164 ----- 0.138 RESID 159 (H): 7.315 0.126 1.635 4.355 -2.346 1.904 RESID 160 (E): -2.638 -0.464 2.457 4.762 0.174 0.379 RESID 161 (S): -4.707 -0.489 0.179 5.972 -1.215 0.006 RESID 162 (A): -7.198 -0.717 0.251 2.547 ----- -1.377 RESID 163 (A): -4.712 -1.050 2.522 2.676 ----- -0.948 RESID 164 (H): -1.490 -0.885 3.431 5.437 -3.917 0.854 RESID 165 (A): 2.028 -2.793 1.102 3.737 -2.039 -0.129 RESID 166 (I): 2.659 -2.041 3.149 7.702 -4.066 -0.111 RESID 167 (V): -3.564 -1.161 2.691 6.472 -4.159 -1.508 RESID 168 (S): -1.302 -0.758 1.788 4.838 -1.401 -0.680 RESID 169 (V): -3.104 -0.479 3.459 1.775 -3.758 -0.734 RESID 170 (N): -0.552 -0.936 0.135 3.880 1.054 -1.380 RESID 171 (G): -1.023 ----- -1.099 -0.508 ----- -0.192 RESID 172 (T): -3.519 0.442 -1.088 -1.680 3.046 0.592 RESID 173 (T): -1.166 0.593 2.536 -0.602 -1.607 0.613 RESID 174 (I): 1.962 -0.459 0.632 2.893 1.741 0.846 RESID 175 (E): ----- -0.806 1.175 1.715 -1.329 ----- RESID 176 (G): ----- ----- -0.321 0.345 ----- ----- RESID 177 (H): -2.036 0.287 -0.381 -0.826 1.155 -0.456 RESID 178 (V): ----- 0.097 2.401 1.625 -1.748 ----- RESID 179 (V): 5.166 0.815 1.695 -1.210 1.770 0.437 RESID 180 (K): 4.283 1.105 0.105 -2.894 3.006 0.929 RESID 181 (C): -3.391 1.332 -0.767 -3.022 5.035 0.954 RESID 182 (Y): -3.810 -0.131 0.550 -0.569 -0.696 0.919 RESID 183 (W): -2.554 -0.242 1.452 1.719 -0.834 -0.937 RESID 184 (G): -1.180 ----- -2.602 -1.116 ----- 0.694 RESID 185 (K): 4.874 -0.276 ----- 1.749 -1.152 -0.190 DATA CS_STAT_INFO N RMS: 4.922 ppm Count: 88 Average Difference: 0.269 +/- 4.943 ppm DATA CS_STAT_INFO HA RMS: 0.719 ppm Count: 104 Average Difference: 0.081 +/- 0.718 ppm DATA CS_STAT_INFO C RMS: 2.165 ppm Count: 91 Average Difference: -0.132 +/- 2.173 ppm DATA CS_STAT_INFO CA RMS: 3.274 ppm Count: 96 Average Difference: -0.294 +/- 3.278 ppm DATA CS_STAT_INFO CB RMS: 2.401 ppm Count: 80 Average Difference: -0.104 +/- 2.414 ppm DATA CS_STAT_INFO HN RMS: 0.844 ppm Count: 88 Average Difference: -0.025 +/- 0.849 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 90 (K): N 121.487 121.487 119.086 2.401 RESID 90 (K): HA 4.287 4.287 4.149 0.138 RESID 90 (K): C 176.659 176.659 174.721 1.938 RESID 90 (K): CA 56.379 56.379 56.533 -0.154 RESID 90 (K): CB 33.029 33.029 33.173 -0.144 RESID 90 (K): H 8.419 8.419 8.349 0.070 RESID 91 (S): N 116.987 116.987 116.059 0.928 RESID 91 (S): HA 4.499 4.499 4.578 -0.079 RESID 91 (S): CA 58.118 58.118 58.398 -0.280 RESID 91 (S): CB 63.917 63.917 63.305 0.612 RESID 91 (S): H 8.377 8.377 8.348 0.029 RESID 92 (T): N 115.637 115.637 118.853 -3.216 RESID 92 (T): HA 4.301 4.301 3.922 0.379 RESID 92 (T): C 174.252 174.252 173.268 0.984 RESID 92 (T): CA 62.008 62.008 63.793 -1.785 RESID 92 (T): CB 69.664 69.664 68.149 1.515 RESID 92 (T): H 8.157 8.157 8.576 -0.419 RESID 93 (Y): N 121.749 121.749 118.156 3.593 RESID 93 (Y): HA 4.565 4.565 4.510 0.055 RESID 93 (Y): C 175.709 175.709 174.756 0.953 RESID 93 (Y): CA 57.989 57.989 59.612 -1.623 RESID 93 (Y): CB 38.725 38.725 39.253 -0.528 RESID 93 (Y): H 8.135 8.135 8.629 -0.494 RESID 94 (E): N 122.518 122.518 115.690 6.828 RESID 94 (E): HA 4.274 4.274 4.644 -0.370 RESID 94 (E): C 176.145 176.145 175.249 0.896 RESID 94 (E): CA 56.408 56.408 55.081 1.327 RESID 94 (E): CB 30.467 30.467 30.990 -0.523 RESID 94 (E): H 8.227 8.227 7.627 0.600 RESID 95 (S): N 116.709 116.709 116.418 0.291 RESID 95 (S): HA 4.415 4.415 4.571 -0.156 RESID 95 (S): C 174.420 174.420 172.192 2.228 RESID 95 (S): CA 58.355 58.355 56.935 1.419 RESID 95 (S): CB 63.834 63.834 67.719 -3.885 RESID 95 (S): H 8.284 8.284 8.166 0.118 RESID 96 (N): N 120.886 120.886 123.895 -3.009 RESID 96 (N): HA 4.800 4.800 5.646 -0.846 RESID 96 (N): C 175.387 175.387 174.981 0.406 RESID 96 (N): CA 53.381 53.381 52.046 1.335 RESID 96 (N): CB 38.754 38.754 40.136 -1.382 RESID 96 (N): H 8.502 8.502 8.495 0.007 RESID 97 (T): N 114.308 114.308 116.966 -2.658 RESID 97 (T): HA 4.325 4.325 4.741 -0.416 RESID 97 (T): C 174.335 174.335 173.130 1.205 RESID 97 (T): CA 62.018 62.018 61.565 0.453 RESID 97 (T): CB 69.721 69.721 71.294 -1.573 RESID 97 (T): H 8.113 8.113 9.373 -1.260 RESID 98 (K): N 123.883 123.883 128.995 -5.112 RESID 98 (K): HA 4.323 4.323 4.676 -0.353 RESID 98 (K): C 176.184 176.184 174.526 1.658 RESID 98 (K): CA 56.296 56.296 54.454 1.842 RESID 98 (K): CB 32.962 32.962 35.020 -2.058 RESID 98 (K): H 8.251 8.251 8.639 -0.388 RESID 99 (Q): N 122.619 122.619 126.829 -4.210 RESID 99 (Q): HA 4.360 4.360 4.967 -0.607 RESID 99 (Q): C 175.905 175.905 174.254 1.651 RESID 99 (Q): CA 55.630 55.630 53.737 1.893 RESID 99 (Q): CB 29.624 29.624 30.993 -1.369 RESID 99 (Q): H 8.386 8.386 8.267 0.119 RESID 100 (L): N 124.410 124.410 123.305 1.105 RESID 100 (L): HA 4.468 4.468 4.939 -0.471 RESID 100 (L): C 176.570 176.570 174.705 1.865 RESID 100 (L): CA 54.811 54.811 53.696 1.115 RESID 100 (L): H 8.459 8.459 8.677 -0.218 RESID 101 (S): N 116.072 116.072 113.857 2.215 RESID 101 (S): HA 4.737 4.737 4.048 0.689 RESID 101 (S): C 175.146 175.146 174.030 1.116 RESID 101 (S): CA 56.621 56.621 59.224 -2.603 RESID 101 (S): CB 65.176 65.176 62.657 2.519 RESID 101 (S): H 8.642 8.642 8.173 0.469 RESID 102 (Y): N 126.261 126.261 119.118 7.143 RESID 102 (Y): HA 3.782 3.782 4.456 -0.674 RESID 102 (Y): C 175.344 175.344 176.113 -0.769 RESID 102 (Y): CA 62.804 62.804 58.743 4.061 RESID 102 (Y): CB 38.239 38.239 38.541 -0.303 RESID 102 (Y): H 9.316 9.316 7.843 1.473 RESID 103 (D): N 116.143 116.143 126.334 -10.191 RESID 103 (D): HA 4.118 4.118 4.719 -0.601 RESID 103 (D): C 177.732 177.732 176.156 1.576 RESID 103 (D): CA 57.134 57.134 53.157 3.977 RESID 103 (D): CB 40.534 40.534 40.751 -0.217 RESID 103 (D): H 8.406 8.406 8.717 -0.311 RESID 104 (E): HA 4.184 4.184 4.479 -0.295 RESID 104 (E): C 178.809 178.809 176.610 2.199 RESID 104 (E): CA 58.529 58.529 57.967 0.562 RESID 104 (E): CB 30.218 30.218 30.006 0.212 RESID 105 (V): N 120.479 120.479 116.226 4.253 RESID 105 (V): HA 3.847 3.847 4.080 -0.233 RESID 105 (V): C 180.157 180.157 175.832 4.325 RESID 105 (V): CA 66.246 66.246 62.147 4.099 RESID 105 (V): CB 32.381 32.381 31.007 1.374 RESID 105 (V): H 8.226 8.226 8.219 0.007 RESID 106 (V): N 119.497 119.497 119.864 -0.367 RESID 106 (V): HA 3.763 3.763 4.264 -0.501 RESID 106 (V): C 176.053 176.053 176.045 0.008 RESID 106 (V): CA 65.425 65.425 61.125 4.300 RESID 106 (V): CB 31.277 31.277 32.696 -1.419 RESID 106 (V): H 8.895 8.895 7.878 1.017 RESID 107 (N): N 116.913 116.913 121.780 -4.867 RESID 107 (N): HA 5.089 5.089 5.157 -0.068 RESID 107 (N): C 175.311 175.311 176.548 -1.237 RESID 107 (N): CA 53.506 53.506 50.023 3.483 RESID 107 (N): CB 39.807 39.807 40.697 -0.890 RESID 107 (N): H 7.095 7.095 8.220 -1.125 RESID 108 (Q): N 118.556 118.556 123.118 -4.562 RESID 108 (Q): HA 4.280 4.280 3.968 0.312 RESID 108 (Q): C 174.809 174.809 177.668 -2.859 RESID 108 (Q): CA 56.581 56.581 61.361 -4.780 RESID 108 (Q): CB 29.734 29.734 28.568 1.166 RESID 108 (Q): H 7.659 7.659 8.996 -1.337 RESID 109 (S): N 109.897 109.897 114.880 -4.983 RESID 109 (S): HA 4.193 4.193 4.102 0.091 RESID 109 (S): C 172.760 172.760 176.143 -3.383 RESID 109 (S): CA 55.580 55.580 61.579 -5.999 RESID 109 (S): CB 64.828 64.828 62.225 2.603 RESID 109 (S): H 7.150 7.150 8.506 -1.356 RESID 110 (S): N 115.895 115.895 115.522 0.373 RESID 110 (S): HA 4.505 4.505 4.272 0.233 RESID 110 (S): CA 56.188 56.188 61.698 -5.510 RESID 110 (S): CB 63.205 63.205 63.195 0.010 RESID 110 (S): H 8.067 8.067 7.998 0.069 RESID 111 (P): HA 2.847 2.847 4.038 -1.191 RESID 111 (P): C 176.144 176.144 179.270 -3.126 RESID 111 (P): CA 64.145 64.145 67.133 -2.988 RESID 111 (P): CB 31.318 31.318 31.527 -0.209 RESID 112 (S): N 108.152 108.152 114.897 -6.745 RESID 112 (S): HA 4.290 4.290 4.086 0.204 RESID 112 (S): C 174.889 174.889 177.172 -2.283 RESID 112 (S): CA 58.426 58.426 61.711 -3.285 RESID 112 (S): CB 63.343 63.343 62.848 0.495 RESID 112 (S): H 7.385 7.385 7.856 -0.471 RESID 113 (N): N 122.412 122.412 116.925 5.487 RESID 113 (N): HA 4.691 4.691 4.670 0.021 RESID 113 (N): C 176.514 176.514 176.803 -0.289 RESID 113 (N): CA 53.757 53.757 55.415 -1.658 RESID 113 (N): CB 37.703 37.703 37.841 -0.138 RESID 113 (N): H 8.050 8.050 8.002 0.048 RESID 114 (C): N 125.846 125.846 118.152 7.694 RESID 114 (C): HA 4.924 4.924 4.320 0.604 RESID 114 (C): C 174.176 174.176 176.688 -2.512 RESID 114 (C): CA 58.017 58.017 61.638 -3.621 RESID 114 (C): CB 31.107 31.107 28.197 2.910 RESID 114 (C): H 9.583 9.583 8.199 1.384 RESID 115 (T): N 120.417 120.417 110.747 9.670 RESID 115 (T): HA 5.135 5.135 4.582 0.553 RESID 115 (T): C 172.689 172.689 176.911 -4.222 RESID 115 (T): CA 63.582 63.582 64.119 -0.537 RESID 115 (T): CB 69.700 69.700 69.134 0.566 RESID 115 (T): H 8.876 8.876 8.482 0.394 RESID 116 (V): N 126.183 126.183 120.973 5.210 RESID 116 (V): HA 4.267 4.267 4.346 -0.079 RESID 116 (V): C 174.423 174.423 175.968 -1.545 RESID 116 (V): CA 60.660 60.660 66.246 -5.586 RESID 116 (V): CB 34.283 34.283 29.342 4.941 RESID 116 (V): H 9.360 9.360 7.835 1.525 RESID 117 (Y): HA 4.942 4.942 4.315 0.627 RESID 117 (Y): C 173.666 173.666 175.296 -1.630 RESID 117 (Y): CA 56.629 56.629 59.959 -3.330 RESID 117 (Y): CB 39.879 39.879 37.948 1.931 RESID 118 (C): N 127.771 127.771 114.271 13.500 RESID 118 (C): HA 5.217 5.217 4.683 0.534 RESID 118 (C): C 173.164 173.164 174.669 -1.505 RESID 118 (C): CA 56.883 56.883 59.329 -2.446 RESID 118 (C): CB 28.497 28.497 29.035 -0.538 RESID 118 (C): H 8.399 8.399 7.672 0.727 RESID 119 (G): N 116.310 116.310 104.984 11.326 RESID 119 (G): C 172.772 172.772 172.606 0.166 RESID 119 (G): CA 43.474 43.474 45.579 -2.105 RESID 119 (G): H 9.383 9.383 7.568 1.815 RESID 120 (G): N 105.295 105.295 110.407 -5.112 RESID 120 (G): C 175.178 175.178 174.213 0.965 RESID 120 (G): CA 44.575 44.575 45.518 -0.943 RESID 120 (G): H 8.098 8.098 9.506 -1.408 RESID 121 (V): N 122.520 122.520 125.276 -2.756 RESID 121 (V): HA 3.716 3.716 4.300 -0.584 RESID 121 (V): C 175.090 175.090 176.612 -1.522 RESID 121 (V): CA 60.729 60.729 61.243 -0.514 RESID 121 (V): CB 28.700 28.700 33.603 -4.903 RESID 121 (V): H 8.235 8.235 8.617 -0.382 RESID 122 (T): N 113.335 113.335 121.000 -7.665 RESID 122 (T): HA 3.784 3.784 4.361 -0.577 RESID 122 (T): C 173.764 173.764 174.979 -1.215 RESID 122 (T): CA 63.643 63.643 63.189 0.454 RESID 122 (T): CB 68.030 68.030 69.980 -1.950 RESID 122 (T): H 6.669 6.669 8.890 -2.221 RESID 123 (S): N 114.241 114.241 116.365 -2.124 RESID 123 (S): HA 4.616 4.616 4.587 0.029 RESID 123 (S): C 173.441 173.441 171.520 1.921 RESID 123 (S): CA 57.942 57.942 58.806 -0.864 RESID 123 (S): CB 65.215 65.215 65.904 -0.689 RESID 123 (S): H 7.098 7.098 7.455 -0.357 RESID 124 (G): N 106.902 106.902 108.883 -1.981 RESID 124 (G): C 174.210 174.210 172.229 1.981 RESID 124 (G): CA 45.578 45.578 43.784 1.794 RESID 124 (G): H 8.590 8.590 8.574 0.016 RESID 125 (L): N 119.146 119.146 118.760 0.386 RESID 125 (L): HA 3.969 3.969 4.677 -0.708 RESID 125 (L): C 175.331 175.331 173.916 1.415 RESID 125 (L): CA 56.925 56.925 54.122 2.803 RESID 125 (L): CB 40.935 40.935 45.015 -4.080 RESID 125 (L): H 8.039 8.039 9.084 -1.045 RESID 126 (T): N 114.805 114.805 116.683 -1.878 RESID 126 (T): HA 4.634 4.634 4.458 0.176 RESID 126 (T): C 174.370 174.370 173.728 0.642 RESID 126 (T): CA 58.680 58.680 59.600 -0.920 RESID 126 (T): CB 73.251 73.251 71.890 1.361 RESID 126 (T): H 6.730 6.730 8.186 -1.456 RESID 127 (E): N 122.658 122.658 127.081 -4.423 RESID 127 (E): HA 3.642 3.642 4.140 -0.498 RESID 127 (E): C 178.016 178.016 174.913 3.103 RESID 127 (E): CA 60.383 60.383 56.896 3.487 RESID 127 (E): CB 28.979 28.979 28.360 0.619 RESID 127 (E): H 9.373 9.373 8.729 0.644 RESID 128 (Q): N 119.097 119.097 125.568 -6.471 RESID 128 (Q): HA 3.998 3.998 4.872 -0.874 RESID 128 (Q): C 177.841 177.841 174.213 3.628 RESID 128 (Q): CA 59.199 59.199 52.720 6.479 RESID 128 (Q): CB 27.581 27.581 32.007 -4.426 RESID 128 (Q): H 8.631 8.631 7.800 0.831 RESID 129 (L): N 121.528 121.528 121.832 -0.304 RESID 129 (L): HA 4.229 4.229 4.335 -0.106 RESID 129 (L): C 181.196 181.196 177.840 3.356 RESID 129 (L): CA 57.562 57.562 55.143 2.419 RESID 129 (L): CB 42.574 42.574 43.130 -0.555 RESID 129 (L): H 8.201 8.201 8.623 -0.422 RESID 130 (M): N 118.544 118.544 125.019 -6.475 RESID 130 (M): HA 4.594 4.594 4.112 0.482 RESID 130 (M): C 177.882 177.882 177.651 0.231 RESID 130 (M): CA 57.276 57.276 56.764 0.512 RESID 130 (M): CB 36.491 36.491 31.569 4.922 RESID 130 (M): H 7.666 7.666 8.826 -1.160 RESID 131 (R): N 123.117 123.117 117.965 5.152 RESID 131 (R): HA 3.795 3.795 4.277 -0.482 RESID 131 (R): C 179.170 179.170 177.755 1.415 RESID 131 (R): CA 60.727 60.727 58.277 2.450 RESID 131 (R): CB 29.440 29.440 30.277 -0.837 RESID 131 (R): H 8.995 8.995 7.968 1.027 RESID 132 (Q): N 119.482 119.482 113.622 5.860 RESID 132 (Q): HA 4.084 4.084 4.369 -0.285 RESID 132 (Q): C 177.996 177.996 177.354 0.642 RESID 132 (Q): CA 58.744 58.744 55.825 2.919 RESID 132 (Q): CB 28.682 28.682 29.970 -1.288 RESID 132 (Q): H 8.700 8.700 8.795 -0.095 RESID 133 (T): N 113.839 113.839 117.077 -3.238 RESID 133 (T): HA 3.760 3.760 3.920 -0.160 RESID 133 (T): C 174.783 174.783 173.524 1.259 RESID 133 (T): CA 66.475 66.475 62.113 4.362 RESID 133 (T): H 7.747 7.747 8.183 -0.436 RESID 134 (F): N 113.872 113.872 122.174 -8.302 RESID 134 (F): HA 5.145 5.145 4.759 0.386 RESID 134 (F): C 176.018 176.018 175.746 0.272 RESID 134 (F): CA 61.427 61.427 57.634 3.793 RESID 134 (F): CB 40.207 40.207 39.557 0.650 RESID 134 (F): H 8.290 8.290 7.341 0.949 RESID 135 (S): N 118.855 118.855 121.746 -2.891 RESID 135 (S): HA 4.617 4.617 4.188 0.429 RESID 135 (S): CA 62.910 62.910 60.375 2.535 RESID 135 (S): CB 62.881 62.881 63.436 -0.555 RESID 135 (S): H 8.443 8.443 8.457 -0.014 RESID 136 (P): HA 4.167 4.167 4.389 -0.222 RESID 136 (P): C 177.396 177.396 177.829 -0.433 RESID 136 (P): CA 65.260 65.260 62.657 2.603 RESID 136 (P): CB 31.453 31.453 31.523 -0.070 RESID 137 (F): N 111.037 111.037 117.737 -6.700 RESID 137 (F): HA 4.294 4.294 4.551 -0.257 RESID 137 (F): C 175.425 175.425 174.013 1.412 RESID 137 (F): CA 59.062 59.062 58.105 0.957 RESID 137 (F): H 7.457 7.457 8.241 -0.784 RESID 138 (G): N 106.014 106.014 105.814 0.200 RESID 138 (G): C 170.556 170.556 172.020 -1.464 RESID 138 (G): CA 45.007 45.007 42.601 2.406 RESID 138 (G): H 7.704 7.704 7.202 0.502 RESID 139 (Q): N 119.012 119.012 117.204 1.808 RESID 139 (Q): HA 4.332 4.332 4.802 -0.470 RESID 139 (Q): C 175.168 175.168 172.268 2.900 RESID 139 (Q): CA 55.901 55.901 55.752 0.149 RESID 139 (Q): H 8.458 8.458 8.286 0.172 RESID 140 (I): N 127.533 127.533 116.561 10.972 RESID 140 (I): HA 3.659 3.659 5.238 -1.579 RESID 140 (I): C 176.469 176.469 174.331 2.138 RESID 140 (I): CA 61.785 61.785 60.228 1.557 RESID 140 (I): CB 38.591 38.591 43.360 -4.769 RESID 140 (I): H 8.684 8.684 9.016 -0.332 RESID 141 (M): N 125.804 125.804 120.360 5.444 RESID 141 (M): HA 4.707 4.707 4.584 0.123 RESID 141 (M): C 176.718 176.718 174.912 1.806 RESID 141 (M): CA 54.065 54.065 54.463 -0.398 RESID 141 (M): CB 31.967 31.967 35.380 -3.413 RESID 141 (M): H 9.451 9.451 9.240 0.211 RESID 142 (E): N 118.735 118.735 126.091 -7.356 RESID 142 (E): HA 4.390 4.390 5.209 -0.819 RESID 142 (E): C 173.084 173.084 175.762 -2.678 RESID 142 (E): CA 56.207 56.207 55.280 0.927 RESID 142 (E): CB 33.127 33.127 30.442 2.685 RESID 142 (E): H 7.431 7.431 8.984 -1.553 RESID 143 (I): N 125.550 125.550 124.914 0.636 RESID 143 (I): HA 4.685 4.685 4.582 0.103 RESID 143 (I): C 174.534 174.534 177.375 -2.841 RESID 143 (I): CA 60.617 60.617 61.312 -0.695 RESID 143 (I): CB 41.337 41.337 40.043 1.294 RESID 143 (I): H 8.688 8.688 8.978 -0.290 RESID 144 (R): N 126.173 126.173 123.576 2.597 RESID 144 (R): HA 4.700 4.700 4.181 0.519 RESID 144 (R): C 175.488 175.488 175.006 0.482 RESID 144 (R): CA 54.184 54.184 58.933 -4.749 RESID 144 (R): CB 33.211 33.211 31.556 1.655 RESID 144 (R): H 8.804 8.804 9.028 -0.224 RESID 145 (V): N 118.486 118.486 116.418 2.068 RESID 145 (V): HA 4.412 4.412 4.571 -0.159 RESID 145 (V): C 173.632 173.632 176.582 -2.950 RESID 145 (V): CA 60.061 60.061 61.514 -1.452 RESID 145 (V): CB 34.491 34.491 34.634 -0.143 RESID 145 (V): H 8.681 8.681 7.510 1.171 RESID 146 (F): N 120.302 120.302 123.658 -3.356 RESID 146 (F): HA 4.851 4.851 4.358 0.493 RESID 146 (F): CA 54.599 54.599 61.304 -6.705 RESID 146 (F): CB 37.341 37.341 38.678 -1.337 RESID 146 (F): H 8.016 8.016 9.110 -1.094 RESID 147 (P): HA 4.114 4.114 4.099 0.015 RESID 147 (P): C 178.002 178.002 178.081 -0.079 RESID 147 (P): CA 65.967 65.967 66.059 -0.092 RESID 147 (P): CB 31.929 31.929 32.059 -0.130 RESID 148 (D): N 115.029 115.029 120.171 -5.142 RESID 148 (D): HA 4.421 4.421 4.335 0.086 RESID 148 (D): C 176.722 176.722 178.143 -1.421 RESID 148 (D): CA 55.640 55.640 57.995 -2.355 RESID 148 (D): CB 39.178 39.178 40.457 -1.279 RESID 148 (D): H 8.949 8.949 8.121 0.828 RESID 149 (K): N 116.658 116.658 118.943 -2.285 RESID 149 (K): HA 4.572 4.572 2.488 2.084 RESID 149 (K): C 177.412 177.412 177.902 -0.490 RESID 149 (K): CA 54.909 54.909 59.023 -4.114 RESID 149 (K): CB 34.907 34.907 31.753 3.154 RESID 149 (K): H 7.351 7.351 7.620 -0.269 RESID 150 (G): N 107.403 107.403 107.270 0.133 RESID 150 (G): C 172.439 172.439 177.058 -4.619 RESID 150 (G): CA 46.678 46.678 47.789 -1.111 RESID 150 (G): H 7.867 7.867 7.792 0.075 RESID 151 (Y): N 113.234 113.234 118.822 -5.588 RESID 151 (Y): HA 5.819 5.819 3.991 1.828 RESID 151 (Y): C 171.953 171.953 177.772 -5.819 RESID 151 (Y): CA 54.342 54.342 60.691 -6.349 RESID 151 (Y): CB 42.260 42.260 38.313 3.947 RESID 151 (Y): H 7.047 7.047 7.719 -0.672 RESID 152 (S): N 113.381 113.381 116.609 -3.228 RESID 152 (S): HA 5.188 5.188 4.119 1.069 RESID 152 (S): C 172.548 172.548 176.384 -3.836 RESID 152 (S): CA 55.136 55.136 61.167 -6.031 RESID 152 (S): CB 67.732 67.732 62.444 5.288 RESID 152 (S): H 8.552 8.552 7.787 0.765 RESID 153 (F): N 119.703 119.703 118.563 1.140 RESID 153 (F): HA 5.820 5.820 3.759 2.062 RESID 153 (F): C 175.155 175.155 177.876 -2.721 RESID 153 (F): CA 55.818 55.818 62.211 -6.393 RESID 153 (F): CB 42.465 42.465 38.284 4.181 RESID 153 (F): H 8.674 8.674 8.004 0.670 RESID 154 (V): N 123.707 123.707 118.536 5.171 RESID 154 (V): HA 4.269 4.269 3.597 0.672 RESID 154 (V): C 173.083 173.083 179.106 -6.023 RESID 154 (V): CA 61.253 61.253 65.514 -4.261 RESID 154 (V): CB 34.005 34.005 31.618 2.387 RESID 154 (V): H 9.116 9.116 7.685 1.431 RESID 155 (R): N 128.410 128.410 119.803 8.607 RESID 155 (R): HA 5.167 5.167 3.934 1.233 RESID 155 (R): C 175.835 175.835 177.584 -1.749 RESID 155 (R): CA 54.916 54.916 58.080 -3.164 RESID 155 (R): CB 33.520 33.520 30.010 3.510 RESID 155 (R): H 8.948 8.948 7.959 0.989 RESID 156 (F): N 126.351 126.351 116.597 9.754 RESID 156 (F): HA 5.368 5.368 4.363 1.005 RESID 156 (F): C 174.622 174.622 176.117 -1.495 RESID 156 (F): CA 58.181 58.181 55.679 2.502 RESID 156 (F): CB 42.691 42.691 38.140 4.551 RESID 156 (F): H 8.998 8.998 8.039 0.959 RESID 157 (N): N 115.957 115.957 118.826 -2.869 RESID 157 (N): HA 4.825 4.825 4.528 0.297 RESID 157 (N): C 174.833 174.833 175.050 -0.217 RESID 157 (N): CA 53.497 53.497 53.121 0.376 RESID 157 (N): H 8.613 8.613 7.530 1.083 RESID 158 (S): N 110.911 110.911 116.969 -6.058 RESID 158 (S): HA 5.095 5.095 4.230 0.865 RESID 158 (S): C 174.009 174.009 173.183 0.826 RESID 158 (S): CA 56.643 56.643 57.527 -0.884 RESID 158 (S): H 7.425 7.425 8.186 -0.761 RESID 159 (H): N 125.829 125.829 118.076 7.753 RESID 159 (H): HA 4.674 4.674 4.600 0.074 RESID 159 (H): C 176.628 176.628 175.272 1.356 RESID 159 (H): CA 58.865 58.865 53.550 5.316 RESID 159 (H): CB 29.143 29.143 31.565 -2.422 RESID 159 (H): H 9.384 9.384 7.278 2.106 RESID 160 (E): N 119.198 119.198 125.521 -6.323 RESID 160 (E): HA 4.099 4.099 4.388 -0.289 RESID 160 (E): C 178.795 178.795 176.312 2.483 RESID 160 (E): CA 60.821 60.821 56.479 4.342 RESID 160 (E): CB 28.971 28.971 28.557 0.414 RESID 160 (E): H 9.151 9.151 8.813 0.338 RESID 161 (S): N 116.669 116.669 120.273 -3.604 RESID 161 (S): HA 4.276 4.276 4.680 -0.404 RESID 161 (S): C 174.409 174.409 175.113 -0.704 RESID 161 (S): CA 62.872 62.872 56.944 5.928 RESID 161 (S): CB 62.689 62.689 64.043 -1.355 RESID 161 (S): H 7.947 7.947 8.189 -0.242 RESID 162 (A): N 121.401 121.401 129.578 -8.177 RESID 162 (A): HA 3.297 3.297 3.932 -0.635 RESID 162 (A): C 177.230 177.230 177.719 -0.489 RESID 162 (A): CA 54.381 54.381 52.699 1.682 RESID 162 (A): H 6.769 6.769 8.712 -1.943 RESID 163 (A): N 118.561 118.561 123.298 -4.737 RESID 163 (A): HA 3.406 3.406 4.471 -1.065 RESID 163 (A): C 179.076 179.076 176.110 2.966 RESID 163 (A): CA 54.714 54.714 52.099 2.615 RESID 163 (A): H 8.003 8.003 7.953 0.050 RESID 164 (H): N 115.038 115.038 117.704 -2.666 RESID 164 (H): HA 4.272 4.272 5.099 -0.827 RESID 164 (H): C 176.999 176.999 173.118 3.881 RESID 164 (H): CA 59.748 59.748 54.544 5.204 RESID 164 (H): CB 28.498 28.498 33.541 -5.043 RESID 164 (H): H 8.303 8.303 7.766 0.537 RESID 165 (A): N 123.037 123.037 121.364 1.673 RESID 165 (A): HA 2.316 2.316 4.690 -2.374 RESID 165 (A): C 178.376 178.376 177.449 0.927 RESID 165 (A): CA 54.563 54.563 51.155 3.408 RESID 165 (A): CB 19.127 19.127 20.045 -0.918 RESID 165 (A): H 7.890 7.890 7.924 -0.034 RESID 166 (I): N 117.435 117.435 115.888 1.547 RESID 166 (I): HA 3.160 3.160 4.786 -1.626 RESID 166 (I): C 177.722 177.722 174.561 3.161 RESID 166 (I): CA 66.140 66.140 58.662 7.478 RESID 166 (I): CB 37.889 37.889 41.633 -3.744 RESID 166 (I): H 7.759 7.759 7.817 -0.058 RESID 167 (V): N 114.054 114.054 118.738 -4.684 RESID 167 (V): HA 3.630 3.630 4.553 -0.923 RESID 167 (V): C 178.007 178.007 175.092 2.915 RESID 167 (V): CA 65.489 65.489 59.230 6.259 RESID 167 (V): CB 31.707 31.707 35.094 -3.387 RESID 167 (V): H 7.408 7.408 9.052 -1.644 RESID 168 (S): N 112.645 112.645 113.137 -0.492 RESID 168 (S): HA 4.383 4.383 5.469 -1.086 RESID 168 (S): C 175.166 175.166 173.760 1.406 RESID 168 (S): CA 61.415 61.415 56.396 5.019 RESID 168 (S): CB 64.516 64.516 65.989 -1.473 RESID 168 (S): H 7.730 7.730 8.243 -0.513 RESID 169 (V): N 118.129 118.129 119.496 -1.367 RESID 169 (V): HA 3.900 3.900 3.849 0.051 RESID 169 (V): C 177.652 177.652 174.160 3.492 RESID 169 (V): CA 63.296 63.296 62.016 1.280 RESID 169 (V): CB 31.926 31.926 33.699 -1.773 RESID 169 (V): H 8.168 8.168 8.437 -0.269 RESID 170 (N): N 118.854 118.854 117.048 1.806 RESID 170 (N): HA 4.169 4.169 5.051 -0.882 RESID 170 (N): C 175.748 175.748 176.094 -0.346 RESID 170 (N): CA 57.522 57.522 54.628 2.894 RESID 170 (N): CB 39.753 39.753 38.374 1.379 RESID 170 (N): H 7.897 7.897 9.197 -1.300 RESID 171 (G): N 113.867 113.867 112.830 1.037 RESID 171 (G): C 174.545 174.545 175.004 -0.459 RESID 171 (G): CA 46.056 46.056 45.658 0.398 RESID 171 (G): H 8.602 8.602 8.563 0.039 RESID 172 (T): N 111.817 111.817 114.978 -3.161 RESID 172 (T): HA 4.547 4.547 4.188 0.359 RESID 172 (T): C 172.112 172.112 174.155 -2.043 RESID 172 (T): CA 61.515 61.515 63.968 -2.453 RESID 172 (T): CB 71.115 71.115 68.306 2.809 RESID 172 (T): H 7.768 7.768 7.252 0.516 RESID 173 (T): N 112.807 112.807 120.381 -7.574 RESID 173 (T): HA 5.081 5.081 4.416 0.665 RESID 173 (T): C 174.841 174.841 174.273 0.568 RESID 173 (T): CA 61.268 61.268 62.596 -1.328 RESID 173 (T): CB 69.584 69.584 70.351 -0.767 RESID 173 (T): H 8.247 8.247 8.439 -0.192 RESID 174 (I): N 127.076 127.076 123.581 3.495 RESID 174 (I): HA 4.194 4.194 4.339 -0.145 RESID 174 (I): C 175.154 175.154 174.546 0.608 RESID 174 (I): CA 60.814 60.814 58.616 2.198 RESID 174 (I): CB 39.913 39.913 37.828 2.085 RESID 174 (I): H 9.196 9.196 8.200 0.996 RESID 175 (E): HA 3.727 3.727 4.529 -0.802 RESID 175 (E): C 175.787 175.787 174.606 1.181 RESID 175 (E): CA 56.790 56.790 55.059 1.731 RESID 175 (E): CB 27.493 27.493 29.551 -2.058 RESID 176 (G): C 173.617 173.617 173.748 -0.131 RESID 176 (G): CA 45.057 45.057 44.673 0.384 RESID 177 (H): N 119.760 119.760 120.234 -0.474 RESID 177 (H): HA 4.918 4.918 4.728 0.190 RESID 177 (H): C 173.476 173.476 174.581 -1.105 RESID 177 (H): CA 54.169 54.169 54.519 -0.350 RESID 177 (H): CB 30.669 30.669 29.072 1.597 RESID 177 (H): H 7.997 7.997 8.494 -0.497 RESID 178 (V): HA 4.325 4.325 4.190 0.135 RESID 178 (V): C 177.293 177.293 175.104 2.189 RESID 178 (V): CA 63.310 63.310 61.716 1.594 RESID 178 (V): CB 31.144 31.144 32.528 -1.384 RESID 179 (V): N 122.767 122.767 120.735 2.032 RESID 179 (V): HA 5.100 5.100 4.644 0.456 RESID 179 (V): C 176.280 176.280 175.017 1.263 RESID 179 (V): CA 60.226 60.226 62.251 -2.025 RESID 179 (V): CB 33.839 33.839 31.966 1.873 RESID 179 (V): H 8.658 8.658 8.382 0.276 RESID 180 (K): N 122.543 122.543 121.372 1.171 RESID 180 (K): HA 5.107 5.107 4.919 0.188 RESID 180 (K): C 175.889 175.889 175.975 -0.086 RESID 180 (K): CA 54.156 54.156 56.924 -2.768 RESID 180 (K): CB 35.255 35.255 33.522 1.733 RESID 180 (K): H 8.588 8.588 8.679 -0.091 RESID 181 (C): N 120.405 120.405 117.490 2.915 RESID 181 (C): HA 6.024 6.024 4.583 1.441 RESID 181 (C): C 172.583 172.583 173.553 -0.970 RESID 181 (C): CA 56.002 56.002 58.718 -2.716 RESID 181 (C): CB 31.560 31.560 28.543 3.017 RESID 181 (C): H 9.202 9.202 8.141 1.061 RESID 182 (Y): N 118.589 118.589 119.597 -1.008 RESID 182 (Y): HA 4.546 4.546 4.737 -0.191 RESID 182 (Y): C 173.983 173.983 175.257 -1.274 RESID 182 (Y): CA 56.014 56.014 57.568 -1.554 RESID 182 (Y): CB 38.852 38.852 38.917 -0.065 RESID 182 (Y): H 8.490 8.490 8.036 0.454 RESID 183 (W): N 120.355 120.355 123.777 -3.422 RESID 183 (W): HA 4.638 4.638 4.661 -0.023 RESID 183 (W): C 177.492 177.492 177.172 0.320 RESID 183 (W): CA 58.638 58.638 58.339 0.299 RESID 183 (W): CB 30.246 30.246 28.957 1.289 RESID 183 (W): H 7.784 7.784 8.173 -0.389 RESID 184 (G): N 109.318 109.318 112.374 -3.056 RESID 184 (G): C 171.844 171.844 174.323 -2.479 RESID 184 (G): CA 44.710 44.710 46.080 -1.370 RESID 184 (G): H 9.058 9.058 8.814 0.244 RESID 185 (K): N 125.469 125.469 120.923 4.546 RESID 185 (K): HA 4.189 4.189 4.603 -0.414 RESID 185 (K): CA 57.779 57.779 55.997 1.782 RESID 185 (K): CB 33.931 33.931 33.518 0.413 RESID 185 (K): H 7.365 7.365 7.635 -0.270 N HA C CA CB H RESID 91 (S): 0.928 -0.079 ----- -0.280 0.612 0.029 RESID 92 (T): -3.216 0.379 0.984 -1.785 1.515 -0.419 RESID 93 (Y): 3.593 0.055 0.953 -1.623 -0.528 -0.494 RESID 94 (E): 6.828 -0.370 0.896 1.327 -0.523 0.600 RESID 95 (S): 0.291 -0.156 2.228 1.419 -3.885 0.118 RESID 96 (N): -3.009 -0.846 0.406 1.335 -1.382 0.007 RESID 97 (T): -2.658 -0.416 1.205 0.453 -1.573 -1.260 RESID 98 (K): -5.112 -0.353 1.658 1.842 -2.058 -0.388 RESID 99 (Q): -4.210 -0.607 1.651 1.893 -1.369 0.119 RESID 100 (L): 1.105 -0.471 1.865 1.115 ----- -0.218 RESID 101 (S): 2.215 0.689 1.116 -2.603 2.519 0.469 RESID 102 (Y): 7.143 -0.674 -0.769 4.061 -0.303 1.473 RESID 103 (D): -10.191 -0.601 1.576 3.977 -0.217 -0.311 RESID 104 (E): ----- -0.295 2.199 0.562 0.212 ----- RESID 105 (V): 4.253 -0.233 4.325 4.099 1.374 0.007 RESID 106 (V): -0.367 -0.501 0.008 4.300 -1.419 1.017 RESID 107 (N): -4.867 -0.068 -1.237 3.483 -0.890 -1.125 RESID 108 (Q): -4.562 0.312 -2.859 -4.780 1.166 -1.337 RESID 109 (S): -4.983 0.091 -3.383 -5.999 2.603 -1.356 RESID 110 (S): 0.373 0.233 ----- -5.510 0.010 0.069 RESID 111 (P): ----- -1.191 -3.126 -2.988 -0.209 ----- RESID 112 (S): -6.745 0.204 -2.283 -3.285 0.495 -0.471 RESID 113 (N): 5.487 0.021 -0.289 -1.658 -0.138 0.048 RESID 114 (C): 7.694 0.604 -2.512 -3.621 2.910 1.384 RESID 115 (T): 9.670 0.553 -4.222 -0.537 0.566 0.394 RESID 116 (V): 5.210 -0.079 -1.545 -5.586 4.941 1.525 RESID 117 (Y): ----- 0.627 -1.630 -3.330 1.931 ----- RESID 118 (C): 13.500 0.534 -1.505 -2.446 -0.538 0.727 RESID 119 (G): 11.326 ----- 0.166 -2.105 ----- 1.815 RESID 120 (G): -5.112 ----- 0.965 -0.943 ----- -1.408 RESID 121 (V): -2.756 -0.584 -1.522 -0.514 -4.903 -0.382 RESID 122 (T): -7.665 -0.577 -1.215 0.454 -1.950 -2.221 RESID 123 (S): -2.124 0.029 1.921 -0.864 -0.689 -0.357 RESID 124 (G): -1.981 ----- 1.981 1.794 ----- 0.016 RESID 125 (L): 0.386 -0.708 1.415 2.803 -4.080 -1.045 RESID 126 (T): -1.878 0.176 0.642 -0.920 1.361 -1.456 RESID 127 (E): -4.423 -0.498 3.103 3.487 0.619 0.644 RESID 128 (Q): -6.471 -0.874 3.628 6.479 -4.426 0.831 RESID 129 (L): -0.304 -0.106 3.356 2.419 -0.555 -0.422 RESID 130 (M): -6.475 0.482 0.231 0.512 4.922 -1.160 RESID 131 (R): 5.152 -0.482 1.415 2.450 -0.837 1.027 RESID 132 (Q): 5.860 -0.285 0.642 2.919 -1.288 -0.095 RESID 133 (T): -3.238 -0.160 1.259 4.362 ----- -0.436 RESID 134 (F): -8.302 0.386 0.272 3.793 0.650 0.949 RESID 135 (S): -2.891 0.429 ----- 2.535 -0.555 -0.014 RESID 136 (P): ----- -0.222 -0.433 2.603 -0.070 ----- RESID 137 (F): -6.700 -0.257 1.412 0.957 ----- -0.784 RESID 138 (G): 0.200 ----- -1.464 2.406 ----- 0.502 RESID 139 (Q): 1.808 -0.470 2.900 0.149 ----- 0.172 RESID 140 (I): 10.972 -1.579 2.138 1.557 -4.769 -0.332 RESID 141 (M): 5.444 0.123 1.806 -0.398 -3.413 0.211 RESID 142 (E): -7.356 -0.819 -2.678 0.927 2.685 -1.553 RESID 143 (I): 0.636 0.103 -2.841 -0.695 1.294 -0.290 RESID 144 (R): 2.597 0.519 0.482 -4.749 1.655 -0.224 RESID 145 (V): 2.068 -0.159 -2.950 -1.452 -0.143 1.171 RESID 146 (F): -3.356 0.493 ----- -6.705 -1.337 -1.094 RESID 147 (P): ----- 0.015 -0.079 -0.092 -0.130 ----- RESID 148 (D): -5.142 0.086 -1.421 -2.355 -1.279 0.828 RESID 149 (K): -2.285 2.084 -0.490 -4.114 3.154 -0.269 RESID 150 (G): 0.133 ----- -4.619 -1.111 ----- 0.075 RESID 151 (Y): -5.588 1.828 -5.819 -6.349 3.947 -0.672 RESID 152 (S): -3.228 1.069 -3.836 -6.031 5.288 0.765 RESID 153 (F): 1.140 2.062 -2.721 -6.393 4.181 0.670 RESID 154 (V): 5.171 0.672 -6.023 -4.261 2.387 1.431 RESID 155 (R): 8.607 1.233 -1.749 -3.164 3.510 0.989 RESID 156 (F): 9.754 1.005 -1.495 2.502 4.551 0.959 RESID 157 (N): -2.869 0.297 -0.217 0.376 ----- 1.083 RESID 158 (S): -6.058 0.865 0.826 -0.884 ----- -0.761 RESID 159 (H): 7.753 0.074 1.356 5.316 -2.422 2.106 RESID 160 (E): -6.323 -0.289 2.483 4.342 0.414 0.338 RESID 161 (S): -3.604 -0.404 -0.704 5.928 -1.355 -0.242 RESID 162 (A): -8.177 -0.635 -0.489 1.682 ----- -1.943 RESID 163 (A): -4.737 -1.065 2.966 2.615 ----- 0.050 RESID 164 (H): -2.666 -0.827 3.881 5.204 -5.043 0.537 RESID 165 (A): 1.673 -2.374 0.927 3.408 -0.918 -0.034 RESID 166 (I): 1.547 -1.626 3.161 7.478 -3.744 -0.058 RESID 167 (V): -4.684 -0.923 2.915 6.259 -3.387 -1.644 RESID 168 (S): -0.492 -1.086 1.406 5.019 -1.473 -0.513 RESID 169 (V): -1.367 0.051 3.492 1.280 -1.773 -0.269 RESID 170 (N): 1.806 -0.882 -0.346 2.894 1.379 -1.300 RESID 171 (G): 1.037 ----- -0.459 0.398 ----- 0.039 RESID 172 (T): -3.161 0.359 -2.043 -2.453 2.809 0.516 RESID 173 (T): -7.574 0.665 0.568 -1.328 -0.767 -0.192 RESID 174 (I): 3.495 -0.145 0.608 2.198 2.085 0.996 RESID 175 (E): ----- -0.802 1.181 1.731 -2.058 ----- RESID 176 (G): ----- ----- -0.131 0.384 ----- ----- RESID 177 (H): -0.474 0.190 -1.105 -0.350 1.597 -0.497 RESID 178 (V): ----- 0.135 2.189 1.594 -1.384 ----- RESID 179 (V): 2.032 0.456 1.263 -2.025 1.873 0.276 RESID 180 (K): 1.171 0.188 -0.086 -2.768 1.733 -0.091 RESID 181 (C): 2.915 1.441 -0.970 -2.716 3.017 1.061 RESID 182 (Y): -1.008 -0.191 -1.274 -1.554 -0.065 0.454 RESID 183 (W): -3.422 -0.023 0.320 0.299 1.289 -0.389 RESID 184 (G): -3.056 ----- -2.479 -1.370 ----- 0.244 RESID 185 (K): 4.546 -0.414 ----- 1.782 0.413 -0.270 DATA CS_STAT_INFO N RMS: 5.088 ppm Count: 88 Average Difference: 0.306 +/- 5.108 ppm DATA CS_STAT_INFO HA RMS: 0.709 ppm Count: 104 Average Difference: 0.066 +/- 0.709 ppm DATA CS_STAT_INFO C RMS: 2.164 ppm Count: 91 Average Difference: -0.058 +/- 2.175 ppm DATA CS_STAT_INFO CA RMS: 3.200 ppm Count: 96 Average Difference: -0.212 +/- 3.210 ppm DATA CS_STAT_INFO CB RMS: 2.359 ppm Count: 80 Average Difference: -0.096 +/- 2.372 ppm DATA CS_STAT_INFO HN RMS: 0.862 ppm Count: 88 Average Difference: 0.011 +/- 0.867 ppm