For BMRB entry 19816: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.790 -1.014 RESID 92 (K): N 120.954 120.954 119.055 1.899 RESID 92 (K): HA 4.449 4.449 4.290 0.159 RESID 92 (K): CA 56.029 56.029 57.433 -1.404 RESID 92 (K): CB 33.625 33.625 32.986 0.638 RESID 92 (K): H 8.563 8.563 8.337 0.226 RESID 93 (S): N 117.474 117.474 113.337 4.137 RESID 93 (S): HA 4.479 4.479 4.587 -0.108 RESID 93 (S): CA 58.220 58.220 58.503 -0.283 RESID 93 (S): CB 64.723 64.723 63.539 1.184 RESID 93 (S): H 8.800 8.800 8.038 0.762 RESID 94 (E): N 122.076 122.076 122.031 0.045 RESID 94 (E): HA 4.054 4.054 4.146 -0.092 RESID 94 (E): CA 59.720 59.720 59.073 0.647 RESID 94 (E): CB 29.250 29.250 28.989 0.261 RESID 94 (E): H 8.865 8.865 8.844 0.021 RESID 95 (E): N 119.442 119.442 119.669 -0.227 RESID 95 (E): HA 4.126 4.126 4.095 0.031 RESID 95 (E): CA 59.393 59.393 59.781 -0.388 RESID 95 (E): CB 29.375 29.375 29.121 0.254 RESID 95 (E): H 8.572 8.572 8.717 -0.145 RESID 96 (E): N 120.540 120.540 117.825 2.715 RESID 96 (E): HA 4.308 4.308 4.130 0.178 RESID 96 (E): CA 59.009 59.009 58.934 0.075 RESID 96 (E): CB 30.142 30.142 28.733 1.409 RESID 96 (E): H 8.040 8.040 7.958 0.082 RESID 97 (L): N 119.593 119.593 118.528 1.065 RESID 97 (L): HA 4.304 4.304 4.366 -0.062 RESID 97 (L): CA 58.587 58.587 58.078 0.509 RESID 97 (L): CB 41.992 41.992 41.194 0.798 RESID 97 (L): H 8.535 8.535 7.928 0.607 RESID 98 (S): N 115.745 115.745 115.733 0.012 RESID 98 (S): HA 4.298 4.298 4.323 -0.025 RESID 98 (S): CA 62.049 62.049 63.258 -1.210 RESID 98 (S): CB 62.337 62.337 62.705 -0.367 RESID 98 (S): H 8.609 8.609 8.088 0.521 RESID 99 (D): N 121.711 121.711 122.203 -0.492 RESID 99 (D): HA 4.711 4.711 4.496 0.215 RESID 99 (D): CA 57.402 57.402 57.052 0.350 RESID 99 (D): CB 41.313 41.313 40.885 0.428 RESID 99 (D): H 7.570 7.570 7.706 -0.136 RESID 100 (L): N 118.089 118.089 121.135 -3.046 RESID 100 (L): HA 4.158 4.158 4.079 0.079 RESID 100 (L): CA 58.255 58.255 58.233 0.022 RESID 100 (L): CB 41.445 41.445 42.116 -0.671 RESID 100 (L): H 8.163 8.163 7.581 0.582 RESID 101 (F): N 120.462 120.462 120.018 0.444 RESID 101 (F): HA 3.677 3.677 3.227 0.450 RESID 101 (F): CA 62.234 62.234 62.106 0.128 RESID 101 (F): CB 39.250 39.250 38.739 0.511 RESID 101 (F): H 8.757 8.757 8.489 0.268 RESID 102 (R): N 115.513 115.513 118.522 -3.009 RESID 102 (R): HA 3.997 3.997 3.934 0.063 RESID 102 (R): CA 59.140 59.140 59.294 -0.154 RESID 102 (R): CB 30.382 30.382 29.993 0.389 RESID 102 (R): H 7.484 7.484 7.794 -0.310 RESID 103 (M): N 114.224 114.224 119.233 -5.009 RESID 103 (M): HA 4.374 4.374 4.096 0.278 RESID 103 (M): CA 55.930 55.930 56.729 -0.799 RESID 103 (M): CB 34.125 34.125 31.848 2.277 RESID 103 (M): H 7.609 7.609 7.806 -0.197 RESID 104 (F): N 115.069 115.069 117.566 -2.497 RESID 104 (F): HA 4.285 4.285 4.249 0.036 RESID 104 (F): CA 59.418 59.418 61.137 -1.719 RESID 104 (F): CB 41.679 41.679 38.948 2.731 RESID 104 (F): H 7.377 7.377 8.804 -1.427 RESID 105 (D): N 116.734 116.734 118.491 -1.757 RESID 105 (D): HA 4.435 4.435 4.707 -0.272 RESID 105 (D): CA 52.274 52.274 55.464 -3.189 RESID 105 (D): CB 38.893 38.893 42.024 -3.131 RESID 105 (D): H 7.289 7.289 7.959 -0.670 RESID 106 (K): N 124.254 124.254 122.950 1.304 RESID 106 (K): HA 4.039 4.039 4.442 -0.403 RESID 106 (K): CA 58.295 58.295 56.744 1.551 RESID 106 (K): CB 32.962 32.962 33.300 -0.338 RESID 106 (K): H 7.504 7.504 8.954 -1.450 RESID 107 (N): N 113.629 113.629 117.714 -4.085 RESID 107 (N): HA 4.740 4.740 4.728 0.012 RESID 107 (N): CA 51.707 51.707 52.487 -0.780 RESID 107 (N): CB 36.915 36.915 38.679 -1.764 RESID 107 (N): H 8.018 8.018 8.116 -0.098 RESID 108 (A): N 121.355 121.355 119.552 1.803 RESID 108 (A): HA 4.101 4.101 4.031 0.070 RESID 108 (A): CA 54.195 54.195 53.184 1.012 RESID 108 (A): CB 17.012 17.012 16.275 0.737 RESID 108 (A): H 7.821 7.821 7.981 -0.160 RESID 109 (D): N 118.373 118.373 118.618 -0.245 RESID 109 (D): HA 4.708 4.708 4.528 0.180 RESID 109 (D): CA 53.232 53.232 54.695 -1.463 RESID 109 (D): CB 40.916 40.916 41.157 -0.241 RESID 109 (D): H 8.536 8.536 8.008 0.528 RESID 110 (G): N 112.185 112.185 105.816 6.369 RESID 110 (G): CA 44.998 44.998 44.822 0.176 RESID 110 (G): H 10.403 10.403 8.698 1.705 RESID 111 (Y): N 115.630 115.630 118.107 -2.477 RESID 111 (Y): HA 5.185 5.185 5.454 -0.269 RESID 111 (Y): CA 56.106 56.106 57.031 -0.924 RESID 111 (Y): CB 43.080 43.080 42.004 1.076 RESID 111 (Y): H 8.014 8.014 8.544 -0.530 RESID 112 (I): N 125.631 125.631 121.429 4.202 RESID 112 (I): HA 4.767 4.767 4.052 0.715 RESID 112 (I): CA 60.581 60.581 59.424 1.157 RESID 112 (I): CB 38.844 38.844 37.975 0.869 RESID 112 (I): H 9.843 9.843 9.043 0.800 RESID 113 (D): N 128.285 128.285 124.724 3.561 RESID 113 (D): HA 4.971 4.971 4.981 -0.010 RESID 113 (D): CA 51.938 51.938 51.648 0.290 RESID 113 (D): CB 42.185 42.185 44.294 -2.109 RESID 113 (D): H 9.041 9.041 8.516 0.525 RESID 114 (L): N 118.696 118.696 122.776 -4.080 RESID 114 (L): HA 3.999 3.999 3.964 0.035 RESID 114 (L): CA 58.887 58.887 59.097 -0.210 RESID 114 (L): CB 42.687 42.687 41.813 0.874 RESID 114 (L): H 8.537 8.537 8.863 -0.326 RESID 115 (D): N 118.268 118.268 117.921 0.347 RESID 115 (D): HA 4.392 4.392 4.267 0.125 RESID 115 (D): CA 57.908 57.908 57.748 0.160 RESID 115 (D): CB 40.628 40.628 40.458 0.170 RESID 115 (D): H 7.923 7.923 8.571 -0.648 RESID 116 (E): N 121.343 121.343 120.080 1.263 RESID 116 (E): HA 4.012 4.012 4.129 -0.117 RESID 116 (E): CA 59.192 59.192 59.045 0.147 RESID 116 (E): CB 29.445 29.445 29.765 -0.320 RESID 116 (E): H 8.669 8.669 7.607 1.062 RESID 117 (L): N 121.233 121.233 119.731 1.502 RESID 117 (L): HA 4.116 4.116 4.064 0.052 RESID 117 (L): CA 58.500 58.500 58.220 0.280 RESID 117 (L): CB 42.086 42.086 41.730 0.356 RESID 117 (L): H 8.625 8.625 8.461 0.164 RESID 118 (K): N 118.773 118.773 119.474 -0.701 RESID 118 (K): HA 3.833 3.833 4.048 -0.215 RESID 118 (K): CA 61.285 61.285 59.096 2.189 RESID 118 (K): CB 32.541 32.541 31.544 0.997 RESID 118 (K): H 8.612 8.612 8.567 0.045 RESID 119 (I): N 119.363 119.363 121.333 -1.970 RESID 119 (I): HA 3.817 3.817 4.016 -0.199 RESID 119 (I): CA 64.990 64.990 64.617 0.373 RESID 119 (I): CB 38.351 38.351 37.738 0.613 RESID 119 (I): H 8.180 8.180 7.426 0.754 RESID 120 (M): N 119.360 119.360 118.307 1.053 RESID 120 (M): HA 4.235 4.235 4.137 0.098 RESID 120 (M): CA 57.142 57.142 57.831 -0.689 RESID 120 (M): CB 31.809 31.809 31.406 0.403 RESID 120 (M): H 7.516 7.516 7.540 -0.024 RESID 121 (L): N 117.913 117.913 120.115 -2.202 RESID 121 (L): HA 4.040 4.040 3.919 0.121 RESID 121 (L): CA 57.523 57.523 57.927 -0.404 RESID 121 (L): CB 41.838 41.838 40.895 0.943 RESID 121 (L): H 8.512 8.512 8.039 0.473 RESID 122 (Q): N 120.716 120.716 118.011 2.705 RESID 122 (Q): HA 4.121 4.121 3.922 0.199 RESID 122 (Q): CA 58.758 58.758 58.783 -0.025 RESID 122 (Q): CB 28.098 28.098 28.533 -0.435 RESID 122 (Q): H 8.844 8.844 8.507 0.337 RESID 123 (A): N 121.242 121.242 121.429 -0.187 RESID 123 (A): HA 4.329 4.329 4.144 0.185 RESID 123 (A): CA 53.629 53.629 54.490 -0.861 RESID 123 (A): CB 18.450 18.450 18.545 -0.095 RESID 123 (A): H 7.603 7.603 8.008 -0.405 RESID 124 (T): N 106.738 106.738 113.226 -6.488 RESID 124 (T): HA 4.059 4.059 4.039 0.020 RESID 124 (T): CA 64.094 64.094 65.613 -1.519 RESID 124 (T): CB 71.288 71.288 69.230 2.058 RESID 124 (T): H 7.506 7.506 7.863 -0.357 RESID 125 (G): N 108.305 108.305 108.484 -0.179 RESID 125 (G): CA 45.617 45.617 45.234 0.383 RESID 125 (G): H 7.694 7.694 7.803 -0.109 RESID 126 (E): N 120.089 120.089 119.376 0.713 RESID 126 (E): HA 4.316 4.316 4.724 -0.408 RESID 126 (E): CA 55.105 55.105 54.355 0.750 RESID 126 (E): CB 31.138 31.138 31.371 -0.233 RESID 126 (E): H 7.518 7.518 7.743 -0.225 RESID 127 (T): N 119.909 119.909 113.634 6.275 RESID 127 (T): HA 4.445 4.445 4.210 0.235 RESID 127 (T): CA 63.529 63.529 62.486 1.042 RESID 127 (T): CB 68.673 68.673 69.163 -0.490 RESID 127 (T): H 8.662 8.662 8.160 0.502 RESID 128 (I): N 128.706 128.706 125.451 3.255 RESID 128 (I): HA 4.659 4.659 4.372 0.287 RESID 128 (I): CA 57.681 57.681 60.183 -2.502 RESID 128 (I): CB 38.375 38.375 38.328 0.047 RESID 128 (I): H 8.389 8.389 8.218 0.171 RESID 129 (T): N 119.843 119.843 120.709 -0.866 RESID 129 (T): CA 59.858 59.858 61.300 -1.442 RESID 129 (T): CB 72.300 72.300 70.705 1.595 RESID 129 (T): H 9.704 9.704 8.558 1.146 RESID 130 (E): N 119.739 119.739 125.242 -5.503 RESID 130 (E): HA 4.047 4.047 3.868 0.179 RESID 130 (E): CA 59.836 59.836 60.322 -0.486 RESID 130 (E): CB 29.180 29.180 29.290 -0.110 RESID 130 (E): H 8.929 8.929 9.092 -0.163 RESID 131 (D): N 117.673 117.673 118.212 -0.539 RESID 131 (D): HA 4.384 4.384 4.337 0.047 RESID 131 (D): CA 57.425 57.425 57.505 -0.080 RESID 131 (D): CB 40.892 40.892 39.760 1.132 RESID 131 (D): H 7.845 7.845 8.621 -0.776 RESID 132 (D): N 119.902 119.902 120.115 -0.213 RESID 132 (D): HA 4.231 4.231 4.417 -0.186 RESID 132 (D): CA 58.230 58.230 56.874 1.356 RESID 132 (D): CB 42.100 42.100 40.770 1.329 RESID 132 (D): H 7.591 7.591 8.135 -0.544 RESID 133 (I): N 116.627 116.627 120.218 -3.591 RESID 133 (I): HA 3.346 3.346 3.618 -0.272 RESID 133 (I): CA 65.415 65.415 65.107 0.308 RESID 133 (I): CB 38.755 38.755 37.919 0.836 RESID 133 (I): H 7.189 7.189 7.872 -0.683 RESID 134 (E): N 117.867 117.867 120.054 -2.187 RESID 134 (E): HA 3.902 3.902 3.959 -0.057 RESID 134 (E): CA 59.605 59.605 59.639 -0.034 RESID 134 (E): CB 30.123 30.123 29.085 1.038 RESID 134 (E): H 8.163 8.163 8.434 -0.271 RESID 135 (E): N 116.298 116.298 119.522 -3.224 RESID 135 (E): HA 4.238 4.238 4.082 0.156 RESID 135 (E): CA 58.870 58.870 58.978 -0.108 RESID 135 (E): CB 29.378 29.378 29.256 0.122 RESID 135 (E): H 8.462 8.462 8.046 0.416 RESID 136 (L): N 121.022 121.022 120.592 0.430 RESID 136 (L): HA 4.269 4.269 4.172 0.097 RESID 136 (L): CA 58.502 58.502 57.617 0.885 RESID 136 (L): CB 41.826 41.826 41.209 0.617 RESID 136 (L): H 8.130 8.130 8.365 -0.235 RESID 137 (M): N 118.027 118.027 120.170 -2.143 RESID 137 (M): HA 4.318 4.318 3.979 0.339 RESID 137 (M): CA 57.731 57.731 58.879 -1.147 RESID 137 (M): CB 30.559 30.559 31.902 -1.343 RESID 137 (M): H 8.200 8.200 8.567 -0.367 RESID 138 (K): N 117.427 117.427 118.615 -1.188 RESID 138 (K): HA 4.071 4.071 4.007 0.064 RESID 138 (K): CA 59.012 59.012 59.291 -0.279 RESID 138 (K): CB 32.597 32.597 31.769 0.828 RESID 138 (K): H 8.073 8.073 7.776 0.297 RESID 139 (D): N 117.380 117.380 117.444 -0.064 RESID 139 (D): HA 4.388 4.388 4.525 -0.137 RESID 139 (D): CA 56.793 56.793 56.761 0.032 RESID 139 (D): CB 43.444 43.444 41.244 2.200 RESID 139 (D): H 7.676 7.676 7.746 -0.070 RESID 140 (G): N 101.692 101.692 106.322 -4.630 RESID 140 (G): CA 46.323 46.323 45.524 0.799 RESID 140 (G): H 7.878 7.878 8.056 -0.178 RESID 141 (D): N 120.540 120.540 122.407 -1.867 RESID 141 (D): HA 4.592 4.592 5.022 -0.430 RESID 141 (D): CA 53.303 53.303 52.548 0.755 RESID 141 (D): CB 39.524 39.524 40.054 -0.530 RESID 141 (D): H 8.545 8.545 8.471 0.074 RESID 142 (K): N 125.906 125.906 125.986 -0.080 RESID 142 (K): HA 4.177 4.177 4.144 0.033 RESID 142 (K): CA 57.788 57.788 58.398 -0.610 RESID 142 (K): CB 33.043 33.043 32.164 0.879 RESID 142 (K): H 7.794 7.794 8.074 -0.280 RESID 143 (N): N 113.688 113.688 115.619 -1.931 RESID 143 (N): HA 4.820 4.820 4.728 0.092 RESID 143 (N): CA 51.678 51.678 52.512 -0.834 RESID 143 (N): CB 37.159 37.159 38.780 -1.621 RESID 143 (N): H 8.120 8.120 7.932 0.188 RESID 144 (N): N 115.756 115.756 116.546 -0.790 RESID 144 (N): HA 4.507 4.507 4.552 -0.045 RESID 144 (N): CA 55.071 55.071 54.104 0.967 RESID 144 (N): CB 38.019 38.019 37.197 0.822 RESID 144 (N): H 7.734 7.734 7.713 0.021 RESID 145 (D): N 118.420 118.420 115.934 2.486 RESID 145 (D): HA 4.726 4.726 4.614 0.112 RESID 145 (D): CA 52.984 52.984 53.218 -0.234 RESID 145 (D): CB 40.965 40.965 40.626 0.339 RESID 145 (D): H 8.691 8.691 8.088 0.603 RESID 146 (G): N 112.933 112.933 109.111 3.822 RESID 146 (G): CA 45.766 45.766 45.637 0.129 RESID 146 (G): H 10.308 10.308 8.957 1.351 RESID 147 (R): N 115.573 115.573 118.186 -2.613 RESID 147 (R): HA 4.925 4.925 4.693 0.232 RESID 147 (R): CA 53.951 53.951 53.389 0.562 RESID 147 (R): CB 34.378 34.378 33.186 1.192 RESID 147 (R): H 7.695 7.695 8.449 -0.754 RESID 148 (I): N 126.115 126.115 122.071 4.044 RESID 148 (I): HA 5.076 5.076 4.424 0.652 RESID 148 (I): CA 60.559 60.559 58.394 2.165 RESID 148 (I): CB 39.997 39.997 37.062 2.935 RESID 148 (I): H 9.437 9.437 8.385 1.052 RESID 149 (D): N 129.275 129.275 128.834 0.441 RESID 149 (D): HA 5.183 5.183 5.184 -0.001 RESID 149 (D): CA 52.504 52.504 52.398 0.106 RESID 149 (D): CB 41.901 41.901 44.200 -2.299 RESID 149 (D): H 9.393 9.393 9.027 0.366 RESID 150 (Y): N 118.691 118.691 122.395 -3.704 RESID 150 (Y): CA 62.189 62.189 62.477 -0.288 RESID 150 (Y): CB 38.089 38.089 38.374 -0.285 RESID 150 (Y): H 8.447 8.447 8.974 -0.527 RESID 151 (D): N 118.110 118.110 117.686 0.424 RESID 151 (D): HA 4.085 4.085 4.410 -0.325 RESID 151 (D): CA 57.946 57.946 57.744 0.202 RESID 151 (D): CB 40.624 40.624 40.002 0.622 RESID 151 (D): H 7.751 7.751 8.801 -1.050 RESID 152 (E): N 120.442 120.442 120.307 0.135 RESID 152 (E): HA 4.044 4.044 4.053 -0.009 RESID 152 (E): CA 58.684 58.684 59.273 -0.589 RESID 152 (E): CB 29.709 29.709 29.623 0.086 RESID 152 (E): H 8.886 8.886 8.193 0.693 RESID 153 (F): N 125.249 125.249 121.523 3.726 RESID 153 (F): HA 4.020 4.020 4.277 -0.257 RESID 153 (F): CA 61.706 61.706 61.449 0.257 RESID 153 (F): CB 39.778 39.778 39.569 0.209 RESID 153 (F): H 9.317 9.317 8.878 0.439 RESID 154 (L): N 117.540 117.540 120.504 -2.964 RESID 154 (L): HA 3.672 3.672 3.776 -0.103 RESID 154 (L): CA 58.093 58.093 58.545 -0.452 RESID 154 (L): CB 41.488 41.488 41.605 -0.117 RESID 154 (L): H 7.865 7.865 8.491 -0.626 RESID 155 (E): N 116.250 116.250 118.223 -1.973 RESID 155 (E): HA 4.074 4.074 3.940 0.134 RESID 155 (E): CA 58.622 58.622 59.031 -0.409 RESID 155 (E): CB 29.820 29.820 29.558 0.262 RESID 155 (E): H 6.918 6.918 7.522 -0.604 RESID 156 (F): N 122.258 122.258 121.365 0.893 RESID 156 (F): HA 4.599 4.599 4.041 0.558 RESID 156 (F): CA 58.937 58.937 61.070 -2.133 RESID 156 (F): CB 40.804 40.804 39.246 1.558 RESID 156 (F): H 8.613 8.613 7.856 0.757 RESID 157 (M): N 111.726 111.726 115.580 -3.854 RESID 157 (M): HA 4.350 4.350 3.693 0.657 RESID 157 (M): CA 52.981 52.981 58.029 -5.048 RESID 157 (M): CB 32.414 32.414 31.980 0.434 RESID 157 (M): H 7.472 7.472 8.156 -0.684 RESID 158 (K): N 123.754 123.754 117.737 6.017 RESID 158 (K): HA 4.006 4.006 4.002 0.004 RESID 158 (K): CA 58.607 58.607 58.026 0.581 RESID 158 (K): CB 32.188 32.188 32.001 0.187 RESID 158 (K): H 7.152 7.152 7.624 -0.472 RESID 159 (G): N 112.975 112.975 105.752 7.223 RESID 159 (G): CA 45.495 45.495 45.552 -0.057 RESID 159 (G): H 8.862 8.862 7.572 1.290 RESID 160 (V): N 121.510 121.510 121.279 0.231 RESID 160 (V): HA 3.784 3.784 4.179 -0.395 RESID 160 (V): CA 63.251 63.251 60.532 2.719 RESID 160 (V): CB 31.976 31.976 31.997 -0.021 RESID 160 (V): H 7.413 7.413 7.133 0.280 N HA C CA CB H RESID 92 (K): 1.899 0.159 ----- -1.404 0.638 0.226 RESID 93 (S): 4.137 -0.108 ----- -0.283 1.184 0.762 RESID 94 (E): 0.045 -0.092 ----- 0.647 0.261 0.021 RESID 95 (E): -0.227 0.031 ----- -0.388 0.254 -0.145 RESID 96 (E): 2.715 0.178 ----- 0.075 1.409 0.082 RESID 97 (L): 1.065 -0.062 ----- 0.509 0.798 0.607 RESID 98 (S): 0.012 -0.025 ----- -1.210 -0.367 0.521 RESID 99 (D): -0.492 0.215 ----- 0.350 0.428 -0.136 RESID 100 (L): -3.046 0.079 ----- 0.022 -0.671 0.582 RESID 101 (F): 0.444 0.450 ----- 0.128 0.511 0.268 RESID 102 (R): -3.009 0.063 ----- -0.154 0.389 -0.310 RESID 103 (M): -5.009 0.278 ----- -0.799 2.277 -0.197 RESID 104 (F): -2.497 0.036 ----- -1.719 2.731 -1.427 RESID 105 (D): -1.757 -0.272 ----- -3.189 -3.131 -0.670 RESID 106 (K): 1.304 -0.403 ----- 1.551 -0.338 -1.450 RESID 107 (N): -4.085 0.012 ----- -0.780 -1.764 -0.098 RESID 108 (A): 1.803 0.070 ----- 1.012 0.737 -0.160 RESID 109 (D): -0.245 0.180 ----- -1.463 -0.241 0.528 RESID 110 (G): 6.369 ----- ----- 0.176 ----- 1.705 RESID 111 (Y): -2.477 -0.269 ----- -0.924 1.076 -0.530 RESID 112 (I): 4.202 0.715 ----- 1.157 0.869 0.800 RESID 113 (D): 3.561 -0.010 ----- 0.290 -2.109 0.525 RESID 114 (L): -4.080 0.035 ----- -0.210 0.874 -0.326 RESID 115 (D): 0.347 0.125 ----- 0.160 0.170 -0.648 RESID 116 (E): 1.263 -0.117 ----- 0.147 -0.320 1.062 RESID 117 (L): 1.502 0.052 ----- 0.280 0.356 0.164 RESID 118 (K): -0.701 -0.215 ----- 2.189 0.997 0.045 RESID 119 (I): -1.970 -0.199 ----- 0.373 0.613 0.754 RESID 120 (M): 1.053 0.098 ----- -0.689 0.403 -0.024 RESID 121 (L): -2.202 0.121 ----- -0.404 0.943 0.473 RESID 122 (Q): 2.705 0.199 ----- -0.025 -0.435 0.337 RESID 123 (A): -0.187 0.185 ----- -0.861 -0.095 -0.405 RESID 124 (T): -6.488 0.020 ----- -1.519 2.058 -0.357 RESID 125 (G): -0.179 ----- ----- 0.383 ----- -0.109 RESID 126 (E): 0.713 -0.408 ----- 0.750 -0.233 -0.225 RESID 127 (T): 6.275 0.235 ----- 1.042 -0.490 0.502 RESID 128 (I): 3.255 0.287 ----- -2.502 0.047 0.171 RESID 129 (T): -0.866 ----- ----- -1.442 1.595 1.146 RESID 130 (E): -5.503 0.179 ----- -0.486 -0.110 -0.163 RESID 131 (D): -0.539 0.047 ----- -0.080 1.132 -0.776 RESID 132 (D): -0.213 -0.186 ----- 1.356 1.329 -0.544 RESID 133 (I): -3.591 -0.272 ----- 0.308 0.836 -0.683 RESID 134 (E): -2.187 -0.057 ----- -0.034 1.038 -0.271 RESID 135 (E): -3.224 0.156 ----- -0.108 0.122 0.416 RESID 136 (L): 0.430 0.097 ----- 0.885 0.617 -0.235 RESID 137 (M): -2.143 0.339 ----- -1.147 -1.343 -0.367 RESID 138 (K): -1.188 0.064 ----- -0.279 0.828 0.297 RESID 139 (D): -0.064 -0.137 ----- 0.032 2.200 -0.070 RESID 140 (G): -4.630 ----- ----- 0.799 ----- -0.178 RESID 141 (D): -1.867 -0.430 ----- 0.755 -0.530 0.074 RESID 142 (K): -0.080 0.033 ----- -0.610 0.879 -0.280 RESID 143 (N): -1.931 0.092 ----- -0.834 -1.621 0.188 RESID 144 (N): -0.790 -0.045 ----- 0.967 0.822 0.021 RESID 145 (D): 2.486 0.112 ----- -0.234 0.339 0.603 RESID 146 (G): 3.822 ----- ----- 0.129 ----- 1.351 RESID 147 (R): -2.613 0.232 ----- 0.562 1.192 -0.754 RESID 148 (I): 4.044 0.652 ----- 2.165 2.935 1.052 RESID 149 (D): 0.441 -0.001 ----- 0.106 -2.299 0.366 RESID 150 (Y): -3.704 ----- ----- -0.288 -0.285 -0.527 RESID 151 (D): 0.424 -0.325 ----- 0.202 0.622 -1.050 RESID 152 (E): 0.135 -0.009 ----- -0.589 0.086 0.693 RESID 153 (F): 3.726 -0.257 ----- 0.257 0.209 0.439 RESID 154 (L): -2.964 -0.103 ----- -0.452 -0.117 -0.626 RESID 155 (E): -1.973 0.134 ----- -0.409 0.262 -0.604 RESID 156 (F): 0.893 0.558 ----- -2.133 1.558 0.757 RESID 157 (M): -3.854 0.657 ----- -5.048 0.434 -0.684 RESID 158 (K): 6.017 0.004 ----- 0.581 0.187 -0.472 RESID 159 (G): 7.223 ----- ----- -0.057 ----- 1.290 RESID 160 (V): 0.231 -0.395 ----- 2.719 -0.021 0.280 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 69 Average Difference: 0.116 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 73 Average Difference: -0.064 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 70 Average Difference: 0.153 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 64 Average Difference: -0.355 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 69 Average Difference: -0.052 +/- 0.631 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 47.458 -2.682 RESID 92 (K): N 120.954 120.954 121.356 -0.402 RESID 92 (K): HA 4.449 4.449 3.972 0.477 RESID 92 (K): CA 56.029 56.029 58.593 -2.564 RESID 92 (K): CB 33.625 33.625 32.406 1.219 RESID 92 (K): H 8.563 8.563 8.267 0.296 RESID 93 (S): N 117.474 117.474 110.243 7.231 RESID 93 (S): HA 4.479 4.479 4.157 0.322 RESID 93 (S): CA 58.220 58.220 61.442 -3.222 RESID 93 (S): CB 64.723 64.723 61.511 3.212 RESID 93 (S): H 8.800 8.800 8.843 -0.043 RESID 94 (E): N 122.076 122.076 119.993 2.083 RESID 94 (E): HA 4.054 4.054 3.989 0.065 RESID 94 (E): CA 59.720 59.720 59.824 -0.104 RESID 94 (E): CB 29.250 29.250 29.373 -0.123 RESID 94 (E): H 8.865 8.865 8.007 0.858 RESID 95 (E): N 119.442 119.442 120.079 -0.637 RESID 95 (E): HA 4.126 4.126 3.980 0.146 RESID 95 (E): CA 59.393 59.393 60.119 -0.726 RESID 95 (E): CB 29.375 29.375 29.198 0.177 RESID 95 (E): H 8.572 8.572 8.712 -0.140 RESID 96 (E): N 120.540 120.540 119.184 1.356 RESID 96 (E): HA 4.308 4.308 4.135 0.173 RESID 96 (E): CA 59.009 59.009 59.131 -0.122 RESID 96 (E): CB 30.142 30.142 29.238 0.904 RESID 96 (E): H 8.040 8.040 8.187 -0.147 RESID 97 (L): N 119.593 119.593 121.440 -1.847 RESID 97 (L): HA 4.304 4.304 3.935 0.369 RESID 97 (L): CA 58.587 58.587 58.310 0.277 RESID 97 (L): CB 41.992 41.992 41.756 0.236 RESID 97 (L): H 8.535 8.535 8.627 -0.092 RESID 98 (S): N 115.745 115.745 115.134 0.611 RESID 98 (S): HA 4.298 4.298 4.346 -0.048 RESID 98 (S): CA 62.049 62.049 63.287 -1.238 RESID 98 (S): CB 62.337 62.337 62.791 -0.454 RESID 98 (S): H 8.609 8.609 8.687 -0.078 RESID 99 (D): N 121.711 121.711 121.849 -0.138 RESID 99 (D): HA 4.711 4.711 4.541 0.170 RESID 99 (D): CA 57.402 57.402 57.361 0.041 RESID 99 (D): CB 41.313 41.313 41.122 0.191 RESID 99 (D): H 7.570 7.570 7.647 -0.077 RESID 100 (L): N 118.089 118.089 119.120 -1.031 RESID 100 (L): HA 4.158 4.158 4.304 -0.146 RESID 100 (L): CA 58.255 58.255 58.273 -0.018 RESID 100 (L): CB 41.445 41.445 41.251 0.194 RESID 100 (L): H 8.163 8.163 8.553 -0.390 RESID 101 (F): N 120.462 120.462 120.977 -0.515 RESID 101 (F): HA 3.677 3.677 3.692 -0.015 RESID 101 (F): CA 62.234 62.234 61.993 0.241 RESID 101 (F): CB 39.250 39.250 39.280 -0.030 RESID 101 (F): H 8.757 8.757 8.585 0.172 RESID 102 (R): N 115.513 115.513 118.413 -2.900 RESID 102 (R): HA 3.997 3.997 3.957 0.040 RESID 102 (R): CA 59.140 59.140 58.831 0.308 RESID 102 (R): CB 30.382 30.382 29.856 0.526 RESID 102 (R): H 7.484 7.484 7.795 -0.311 RESID 103 (M): N 114.224 114.224 116.258 -2.034 RESID 103 (M): HA 4.374 4.374 4.306 0.068 RESID 103 (M): CA 55.930 55.930 58.008 -2.078 RESID 103 (M): CB 34.125 34.125 32.849 1.276 RESID 103 (M): H 7.609 7.609 7.499 0.110 RESID 104 (F): N 115.069 115.069 118.552 -3.483 RESID 104 (F): HA 4.285 4.285 4.171 0.114 RESID 104 (F): CA 59.418 59.418 60.404 -0.986 RESID 104 (F): CB 41.679 41.679 38.840 2.838 RESID 104 (F): H 7.377 7.377 8.154 -0.777 RESID 105 (D): N 116.734 116.734 118.409 -1.675 RESID 105 (D): HA 4.435 4.435 4.866 -0.431 RESID 105 (D): CA 52.274 52.274 52.940 -0.666 RESID 105 (D): CB 38.893 38.893 39.489 -0.596 RESID 105 (D): H 7.289 7.289 7.638 -0.349 RESID 106 (K): N 124.254 124.254 125.885 -1.631 RESID 106 (K): HA 4.039 4.039 4.119 -0.080 RESID 106 (K): CA 58.295 58.295 58.364 -0.069 RESID 106 (K): CB 32.962 32.962 32.166 0.796 RESID 106 (K): H 7.504 7.504 8.299 -0.795 RESID 107 (N): N 113.629 113.629 116.659 -3.030 RESID 107 (N): HA 4.740 4.740 4.728 0.012 RESID 107 (N): CA 51.707 51.707 53.170 -1.463 RESID 107 (N): CB 36.915 36.915 38.445 -1.530 RESID 107 (N): H 8.018 8.018 7.956 0.062 RESID 108 (A): N 121.355 121.355 119.623 1.732 RESID 108 (A): HA 4.101 4.101 4.101 0.000 RESID 108 (A): CA 54.195 54.195 53.107 1.088 RESID 108 (A): CB 17.012 17.012 16.584 0.428 RESID 108 (A): H 7.821 7.821 7.450 0.371 RESID 109 (D): N 118.373 118.373 116.857 1.516 RESID 109 (D): HA 4.708 4.708 4.647 0.061 RESID 109 (D): CA 53.232 53.232 53.413 -0.181 RESID 109 (D): CB 40.916 40.916 41.270 -0.354 RESID 109 (D): H 8.536 8.536 8.084 0.452 RESID 110 (G): N 112.185 112.185 108.052 4.133 RESID 110 (G): CA 44.998 44.998 45.510 -0.512 RESID 110 (G): H 10.403 10.403 8.881 1.522 RESID 111 (Y): N 115.630 115.630 117.535 -1.905 RESID 111 (Y): HA 5.185 5.185 5.079 0.106 RESID 111 (Y): CA 56.106 56.106 56.761 -0.655 RESID 111 (Y): CB 43.080 43.080 42.290 0.790 RESID 111 (Y): H 8.014 8.014 8.383 -0.369 RESID 112 (I): N 125.631 125.631 122.514 3.117 RESID 112 (I): HA 4.767 4.767 4.536 0.231 RESID 112 (I): CA 60.581 60.581 61.001 -0.420 RESID 112 (I): CB 38.844 38.844 38.467 0.377 RESID 112 (I): H 9.843 9.843 8.377 1.466 RESID 113 (D): N 128.285 128.285 125.936 2.349 RESID 113 (D): HA 4.971 4.971 5.055 -0.084 RESID 113 (D): CA 51.938 51.938 53.018 -1.080 RESID 113 (D): CB 42.185 42.185 44.290 -2.105 RESID 113 (D): H 9.041 9.041 9.034 0.007 RESID 114 (L): N 118.696 118.696 122.396 -3.700 RESID 114 (L): HA 3.999 3.999 3.929 0.070 RESID 114 (L): CA 58.887 58.887 59.812 -0.925 RESID 114 (L): CB 42.687 42.687 42.033 0.654 RESID 114 (L): H 8.537 8.537 8.774 -0.237 RESID 115 (D): N 118.268 118.268 117.110 1.158 RESID 115 (D): HA 4.392 4.392 4.294 0.098 RESID 115 (D): CA 57.908 57.908 57.811 0.097 RESID 115 (D): CB 40.628 40.628 40.417 0.211 RESID 115 (D): H 7.923 7.923 8.733 -0.810 RESID 116 (E): N 121.343 121.343 119.279 2.064 RESID 116 (E): HA 4.012 4.012 4.005 0.007 RESID 116 (E): CA 59.192 59.192 59.115 0.077 RESID 116 (E): CB 29.445 29.445 29.707 -0.262 RESID 116 (E): H 8.669 8.669 7.454 1.215 RESID 117 (L): N 121.233 121.233 119.135 2.098 RESID 117 (L): HA 4.116 4.116 4.148 -0.032 RESID 117 (L): CA 58.500 58.500 57.837 0.662 RESID 117 (L): CB 42.086 42.086 41.976 0.110 RESID 117 (L): H 8.625 8.625 7.990 0.635 RESID 118 (K): N 118.773 118.773 119.102 -0.329 RESID 118 (K): HA 3.833 3.833 4.044 -0.211 RESID 118 (K): CA 61.285 61.285 59.265 2.020 RESID 118 (K): CB 32.541 32.541 31.701 0.841 RESID 118 (K): H 8.612 8.612 8.204 0.408 RESID 119 (I): N 119.363 119.363 120.544 -1.181 RESID 119 (I): HA 3.817 3.817 4.010 -0.193 RESID 119 (I): CA 64.990 64.990 64.670 0.320 RESID 119 (I): CB 38.351 38.351 37.733 0.618 RESID 119 (I): H 8.180 8.180 7.561 0.619 RESID 120 (M): N 119.360 119.360 118.724 0.636 RESID 120 (M): HA 4.235 4.235 4.012 0.223 RESID 120 (M): CA 57.142 57.142 59.392 -2.250 RESID 120 (M): CB 31.809 31.809 32.100 -0.291 RESID 120 (M): H 7.516 7.516 7.402 0.114 RESID 121 (L): N 117.913 117.913 120.580 -2.667 RESID 121 (L): HA 4.040 4.040 3.968 0.072 RESID 121 (L): CA 57.523 57.523 58.394 -0.871 RESID 121 (L): CB 41.838 41.838 40.976 0.862 RESID 121 (L): H 8.512 8.512 7.636 0.876 RESID 122 (Q): N 120.716 120.716 118.209 2.507 RESID 122 (Q): HA 4.121 4.121 3.903 0.218 RESID 122 (Q): CA 58.758 58.758 58.856 -0.098 RESID 122 (Q): CB 28.098 28.098 28.627 -0.529 RESID 122 (Q): H 8.844 8.844 8.185 0.659 RESID 123 (A): N 121.242 121.242 121.426 -0.184 RESID 123 (A): HA 4.329 4.329 4.154 0.175 RESID 123 (A): CA 53.629 53.629 54.578 -0.949 RESID 123 (A): CB 18.450 18.450 18.441 0.009 RESID 123 (A): H 7.603 7.603 8.102 -0.499 RESID 124 (T): N 106.738 106.738 112.293 -5.555 RESID 124 (T): HA 4.059 4.059 4.074 -0.015 RESID 124 (T): CA 64.094 64.094 64.819 -0.724 RESID 124 (T): CB 71.288 71.288 69.214 2.074 RESID 124 (T): H 7.506 7.506 8.002 -0.496 RESID 125 (G): N 108.305 108.305 109.608 -1.303 RESID 125 (G): CA 45.617 45.617 45.030 0.587 RESID 125 (G): H 7.694 7.694 8.051 -0.357 RESID 126 (E): N 120.089 120.089 119.698 0.391 RESID 126 (E): HA 4.316 4.316 4.620 -0.304 RESID 126 (E): CA 55.105 55.105 55.335 -0.230 RESID 126 (E): CB 31.138 31.138 31.234 -0.096 RESID 126 (E): H 7.518 7.518 7.931 -0.413 RESID 127 (T): N 119.909 119.909 116.841 3.068 RESID 127 (T): HA 4.445 4.445 4.306 0.139 RESID 127 (T): CA 63.529 63.529 62.578 0.951 RESID 127 (T): CB 68.673 68.673 68.894 -0.221 RESID 127 (T): H 8.662 8.662 8.321 0.341 RESID 128 (I): N 128.706 128.706 125.344 3.362 RESID 128 (I): HA 4.659 4.659 4.341 0.318 RESID 128 (I): CA 57.681 57.681 60.214 -2.533 RESID 128 (I): CB 38.375 38.375 37.843 0.532 RESID 128 (I): H 8.389 8.389 8.319 0.070 RESID 129 (T): N 119.843 119.843 120.845 -1.002 RESID 129 (T): CA 59.858 59.858 61.082 -1.224 RESID 129 (T): CB 72.300 72.300 70.840 1.460 RESID 129 (T): H 9.704 9.704 8.564 1.140 RESID 130 (E): N 119.739 119.739 125.485 -5.746 RESID 130 (E): HA 4.047 4.047 3.890 0.157 RESID 130 (E): CA 59.836 59.836 59.985 -0.149 RESID 130 (E): CB 29.180 29.180 29.421 -0.241 RESID 130 (E): H 8.929 8.929 9.024 -0.095 RESID 131 (D): N 117.673 117.673 118.434 -0.761 RESID 131 (D): HA 4.384 4.384 4.402 -0.018 RESID 131 (D): CA 57.425 57.425 56.983 0.443 RESID 131 (D): CB 40.892 40.892 40.058 0.834 RESID 131 (D): H 7.845 7.845 8.519 -0.674 RESID 132 (D): N 119.902 119.902 120.070 -0.168 RESID 132 (D): HA 4.231 4.231 4.415 -0.184 RESID 132 (D): CA 58.230 58.230 56.845 1.385 RESID 132 (D): CB 42.100 42.100 40.772 1.328 RESID 132 (D): H 7.591 7.591 8.119 -0.528 RESID 133 (I): N 116.627 116.627 120.189 -3.562 RESID 133 (I): HA 3.346 3.346 3.754 -0.408 RESID 133 (I): CA 65.415 65.415 63.772 1.643 RESID 133 (I): CB 38.755 38.755 36.609 2.146 RESID 133 (I): H 7.189 7.189 7.902 -0.713 RESID 134 (E): N 117.867 117.867 120.141 -2.274 RESID 134 (E): HA 3.902 3.902 4.000 -0.098 RESID 134 (E): CA 59.605 59.605 59.911 -0.306 RESID 134 (E): CB 30.123 30.123 29.203 0.920 RESID 134 (E): H 8.163 8.163 8.232 -0.069 RESID 135 (E): N 116.298 116.298 121.290 -4.992 RESID 135 (E): HA 4.238 4.238 4.182 0.056 RESID 135 (E): CA 58.870 58.870 58.613 0.257 RESID 135 (E): CB 29.378 29.378 29.344 0.034 RESID 135 (E): H 8.462 8.462 7.966 0.496 RESID 136 (L): N 121.022 121.022 120.485 0.537 RESID 136 (L): HA 4.269 4.269 4.041 0.228 RESID 136 (L): CA 58.502 58.502 57.871 0.631 RESID 136 (L): CB 41.826 41.826 41.703 0.123 RESID 136 (L): H 8.130 8.130 8.569 -0.439 RESID 137 (M): N 118.027 118.027 119.044 -1.017 RESID 137 (M): HA 4.318 4.318 3.959 0.359 RESID 137 (M): CA 57.731 57.731 59.535 -1.804 RESID 137 (M): CB 30.559 30.559 32.234 -1.675 RESID 137 (M): H 8.200 8.200 8.679 -0.479 RESID 138 (K): N 117.427 117.427 118.479 -1.052 RESID 138 (K): HA 4.071 4.071 3.995 0.076 RESID 138 (K): CA 59.012 59.012 58.666 0.346 RESID 138 (K): CB 32.597 32.597 30.976 1.621 RESID 138 (K): H 8.073 8.073 7.779 0.294 RESID 139 (D): N 117.380 117.380 117.969 -0.589 RESID 139 (D): HA 4.388 4.388 4.522 -0.134 RESID 139 (D): CA 56.793 56.793 56.206 0.587 RESID 139 (D): CB 43.444 43.444 41.061 2.383 RESID 139 (D): H 7.676 7.676 7.396 0.280 RESID 140 (G): N 101.692 101.692 106.729 -5.037 RESID 140 (G): CA 46.323 46.323 45.532 0.791 RESID 140 (G): H 7.878 7.878 8.245 -0.367 RESID 141 (D): N 120.540 120.540 121.102 -0.562 RESID 141 (D): HA 4.592 4.592 5.045 -0.453 RESID 141 (D): CA 53.303 53.303 52.013 1.290 RESID 141 (D): CB 39.524 39.524 40.422 -0.898 RESID 141 (D): H 8.545 8.545 8.348 0.197 RESID 142 (K): N 125.906 125.906 125.660 0.246 RESID 142 (K): HA 4.177 4.177 4.087 0.090 RESID 142 (K): CA 57.788 57.788 58.636 -0.848 RESID 142 (K): CB 33.043 33.043 32.211 0.832 RESID 142 (K): H 7.794 7.794 7.957 -0.163 RESID 143 (N): N 113.688 113.688 115.571 -1.883 RESID 143 (N): HA 4.820 4.820 4.741 0.079 RESID 143 (N): CA 51.678 51.678 52.551 -0.873 RESID 143 (N): CB 37.159 37.159 38.882 -1.723 RESID 143 (N): H 8.120 8.120 7.952 0.168 RESID 144 (N): N 115.756 115.756 116.352 -0.596 RESID 144 (N): HA 4.507 4.507 4.557 -0.050 RESID 144 (N): CA 55.071 55.071 54.148 0.923 RESID 144 (N): CB 38.019 38.019 37.448 0.571 RESID 144 (N): H 7.734 7.734 7.815 -0.081 RESID 145 (D): N 118.420 118.420 117.647 0.773 RESID 145 (D): HA 4.726 4.726 4.649 0.077 RESID 145 (D): CA 52.984 52.984 53.610 -0.626 RESID 145 (D): CB 40.965 40.965 40.944 0.021 RESID 145 (D): H 8.691 8.691 8.133 0.558 RESID 146 (G): N 112.933 112.933 109.365 3.568 RESID 146 (G): CA 45.766 45.766 45.394 0.372 RESID 146 (G): H 10.308 10.308 9.197 1.111 RESID 147 (R): N 115.573 115.573 117.652 -2.079 RESID 147 (R): HA 4.925 4.925 4.731 0.194 RESID 147 (R): CA 53.951 53.951 53.960 -0.009 RESID 147 (R): CB 34.378 34.378 33.903 0.475 RESID 147 (R): H 7.695 7.695 8.285 -0.590 RESID 148 (I): N 126.115 126.115 121.542 4.573 RESID 148 (I): HA 5.076 5.076 4.503 0.573 RESID 148 (I): CA 60.559 60.559 58.195 2.364 RESID 148 (I): CB 39.997 39.997 36.919 3.078 RESID 148 (I): H 9.437 9.437 8.384 1.053 RESID 149 (D): N 129.275 129.275 128.485 0.790 RESID 149 (D): HA 5.183 5.183 5.314 -0.131 RESID 149 (D): CA 52.504 52.504 52.278 0.226 RESID 149 (D): CB 41.901 41.901 44.431 -2.530 RESID 149 (D): H 9.393 9.393 8.871 0.522 RESID 150 (Y): N 118.691 118.691 122.307 -3.616 RESID 150 (Y): CA 62.189 62.189 62.192 -0.003 RESID 150 (Y): CB 38.089 38.089 38.298 -0.209 RESID 150 (Y): H 8.447 8.447 8.697 -0.250 RESID 151 (D): N 118.110 118.110 117.693 0.417 RESID 151 (D): HA 4.085 4.085 4.297 -0.212 RESID 151 (D): CA 57.946 57.946 58.468 -0.522 RESID 151 (D): CB 40.624 40.624 40.719 -0.095 RESID 151 (D): H 7.751 7.751 8.738 -0.987 RESID 152 (E): N 120.442 120.442 119.794 0.648 RESID 152 (E): HA 4.044 4.044 4.056 -0.012 RESID 152 (E): CA 58.684 58.684 59.154 -0.470 RESID 152 (E): CB 29.709 29.709 29.763 -0.054 RESID 152 (E): H 8.886 8.886 8.052 0.834 RESID 153 (F): N 125.249 125.249 121.189 4.060 RESID 153 (F): HA 4.020 4.020 4.358 -0.338 RESID 153 (F): CA 61.706 61.706 61.563 0.143 RESID 153 (F): CB 39.778 39.778 39.530 0.248 RESID 153 (F): H 9.317 9.317 8.827 0.490 RESID 154 (L): N 117.540 117.540 119.971 -2.431 RESID 154 (L): HA 3.672 3.672 3.912 -0.240 RESID 154 (L): CA 58.093 58.093 58.484 -0.391 RESID 154 (L): CB 41.488 41.488 41.781 -0.293 RESID 154 (L): H 7.865 7.865 7.973 -0.108 RESID 155 (E): N 116.250 116.250 117.590 -1.340 RESID 155 (E): HA 4.074 4.074 4.021 0.053 RESID 155 (E): CA 58.622 58.622 58.523 0.100 RESID 155 (E): CB 29.820 29.820 29.354 0.466 RESID 155 (E): H 6.918 6.918 7.595 -0.677 RESID 156 (F): N 122.258 122.258 123.517 -1.259 RESID 156 (F): HA 4.599 4.599 4.124 0.475 RESID 156 (F): CA 58.937 58.937 60.097 -1.160 RESID 156 (F): CB 40.804 40.804 39.113 1.691 RESID 156 (F): H 8.613 8.613 7.890 0.723 RESID 157 (M): N 111.726 111.726 117.713 -5.987 RESID 157 (M): HA 4.350 4.350 3.496 0.854 RESID 157 (M): CA 52.981 52.981 58.547 -5.566 RESID 157 (M): CB 32.414 32.414 32.078 0.336 RESID 157 (M): H 7.472 7.472 8.478 -1.006 RESID 158 (K): N 123.754 123.754 116.100 7.654 RESID 158 (K): HA 4.006 4.006 4.136 -0.130 RESID 158 (K): CA 58.607 58.607 57.349 1.258 RESID 158 (K): CB 32.188 32.188 32.281 -0.093 RESID 158 (K): H 7.152 7.152 7.445 -0.293 RESID 159 (G): N 112.975 112.975 107.082 5.893 RESID 159 (G): CA 45.495 45.495 46.143 -0.648 RESID 159 (G): H 8.862 8.862 7.537 1.325 RESID 160 (V): N 121.510 121.510 119.444 2.066 RESID 160 (V): HA 3.784 3.784 3.988 -0.204 RESID 160 (V): CA 63.251 63.251 61.997 1.254 RESID 160 (V): CB 31.976 31.976 32.833 -0.857 RESID 160 (V): H 7.413 7.413 7.085 0.328 N HA C CA CB H RESID 92 (K): -0.402 0.477 ----- -2.564 1.219 0.296 RESID 93 (S): 7.231 0.322 ----- -3.222 3.212 -0.043 RESID 94 (E): 2.083 0.065 ----- -0.104 -0.123 0.858 RESID 95 (E): -0.637 0.146 ----- -0.726 0.177 -0.140 RESID 96 (E): 1.356 0.173 ----- -0.122 0.904 -0.147 RESID 97 (L): -1.847 0.369 ----- 0.277 0.236 -0.092 RESID 98 (S): 0.611 -0.048 ----- -1.238 -0.454 -0.078 RESID 99 (D): -0.138 0.170 ----- 0.041 0.191 -0.077 RESID 100 (L): -1.031 -0.146 ----- -0.018 0.194 -0.390 RESID 101 (F): -0.515 -0.015 ----- 0.241 -0.030 0.172 RESID 102 (R): -2.900 0.040 ----- 0.308 0.526 -0.311 RESID 103 (M): -2.034 0.068 ----- -2.078 1.276 0.110 RESID 104 (F): -3.483 0.114 ----- -0.986 2.838 -0.777 RESID 105 (D): -1.675 -0.431 ----- -0.666 -0.596 -0.349 RESID 106 (K): -1.631 -0.080 ----- -0.069 0.796 -0.795 RESID 107 (N): -3.030 0.012 ----- -1.463 -1.530 0.062 RESID 108 (A): 1.732 0.000 ----- 1.088 0.428 0.371 RESID 109 (D): 1.516 0.061 ----- -0.181 -0.354 0.452 RESID 110 (G): 4.133 ----- ----- -0.512 ----- 1.522 RESID 111 (Y): -1.905 0.106 ----- -0.655 0.790 -0.369 RESID 112 (I): 3.117 0.231 ----- -0.420 0.377 1.466 RESID 113 (D): 2.349 -0.084 ----- -1.080 -2.105 0.007 RESID 114 (L): -3.700 0.070 ----- -0.925 0.654 -0.237 RESID 115 (D): 1.158 0.098 ----- 0.097 0.211 -0.810 RESID 116 (E): 2.064 0.007 ----- 0.077 -0.262 1.215 RESID 117 (L): 2.098 -0.032 ----- 0.662 0.110 0.635 RESID 118 (K): -0.329 -0.211 ----- 2.020 0.841 0.408 RESID 119 (I): -1.181 -0.193 ----- 0.320 0.618 0.619 RESID 120 (M): 0.636 0.223 ----- -2.250 -0.291 0.114 RESID 121 (L): -2.667 0.072 ----- -0.871 0.862 0.876 RESID 122 (Q): 2.507 0.218 ----- -0.098 -0.529 0.659 RESID 123 (A): -0.184 0.175 ----- -0.949 0.009 -0.499 RESID 124 (T): -5.555 -0.015 ----- -0.724 2.074 -0.496 RESID 125 (G): -1.303 ----- ----- 0.587 ----- -0.357 RESID 126 (E): 0.391 -0.304 ----- -0.230 -0.096 -0.413 RESID 127 (T): 3.068 0.139 ----- 0.951 -0.221 0.341 RESID 128 (I): 3.362 0.318 ----- -2.533 0.532 0.070 RESID 129 (T): -1.002 ----- ----- -1.224 1.460 1.140 RESID 130 (E): -5.746 0.157 ----- -0.149 -0.241 -0.095 RESID 131 (D): -0.761 -0.018 ----- 0.443 0.834 -0.674 RESID 132 (D): -0.168 -0.184 ----- 1.385 1.328 -0.528 RESID 133 (I): -3.562 -0.408 ----- 1.643 2.146 -0.713 RESID 134 (E): -2.274 -0.098 ----- -0.306 0.920 -0.069 RESID 135 (E): -4.992 0.056 ----- 0.257 0.034 0.496 RESID 136 (L): 0.537 0.228 ----- 0.631 0.123 -0.439 RESID 137 (M): -1.017 0.359 ----- -1.804 -1.675 -0.479 RESID 138 (K): -1.052 0.076 ----- 0.346 1.621 0.294 RESID 139 (D): -0.589 -0.134 ----- 0.587 2.383 0.280 RESID 140 (G): -5.037 ----- ----- 0.791 ----- -0.367 RESID 141 (D): -0.562 -0.453 ----- 1.290 -0.898 0.197 RESID 142 (K): 0.246 0.090 ----- -0.848 0.832 -0.163 RESID 143 (N): -1.883 0.079 ----- -0.873 -1.723 0.168 RESID 144 (N): -0.596 -0.050 ----- 0.923 0.571 -0.081 RESID 145 (D): 0.773 0.077 ----- -0.626 0.021 0.558 RESID 146 (G): 3.568 ----- ----- 0.372 ----- 1.111 RESID 147 (R): -2.079 0.194 ----- -0.009 0.475 -0.590 RESID 148 (I): 4.573 0.573 ----- 2.364 3.078 1.053 RESID 149 (D): 0.790 -0.131 ----- 0.226 -2.530 0.522 RESID 150 (Y): -3.616 ----- ----- -0.003 -0.209 -0.250 RESID 151 (D): 0.417 -0.212 ----- -0.522 -0.095 -0.987 RESID 152 (E): 0.648 -0.012 ----- -0.470 -0.054 0.834 RESID 153 (F): 4.060 -0.338 ----- 0.143 0.248 0.490 RESID 154 (L): -2.431 -0.240 ----- -0.391 -0.293 -0.108 RESID 155 (E): -1.340 0.053 ----- 0.100 0.466 -0.677 RESID 156 (F): -1.259 0.475 ----- -1.160 1.691 0.723 RESID 157 (M): -5.987 0.854 ----- -5.566 0.336 -1.006 RESID 158 (K): 7.654 -0.130 ----- 1.258 -0.093 -0.293 RESID 159 (G): 5.893 ----- ----- -0.648 ----- 1.325 RESID 160 (V): 2.066 -0.204 ----- 1.254 -0.857 0.328 DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 69 Average Difference: 0.166 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 73 Average Difference: -0.087 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 70 Average Difference: 0.304 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 64 Average Difference: -0.350 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 69 Average Difference: -0.085 +/- 0.607 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.551 -0.775 RESID 92 (K): N 120.954 120.954 120.392 0.562 RESID 92 (K): HA 4.449 4.449 4.634 -0.185 RESID 92 (K): CA 56.029 56.029 56.942 -0.913 RESID 92 (K): CB 33.625 33.625 33.967 -0.342 RESID 92 (K): H 8.563 8.563 8.760 -0.197 RESID 93 (S): N 117.474 117.474 112.532 4.942 RESID 93 (S): HA 4.479 4.479 4.450 0.029 RESID 93 (S): CA 58.220 58.220 58.983 -0.763 RESID 93 (S): CB 64.723 64.723 63.001 1.722 RESID 93 (S): H 8.800 8.800 7.946 0.854 RESID 94 (E): N 122.076 122.076 121.442 0.634 RESID 94 (E): HA 4.054 4.054 3.980 0.074 RESID 94 (E): CA 59.720 59.720 59.952 -0.232 RESID 94 (E): CB 29.250 29.250 29.609 -0.359 RESID 94 (E): H 8.865 8.865 8.888 -0.023 RESID 95 (E): N 119.442 119.442 117.504 1.938 RESID 95 (E): HA 4.126 4.126 4.168 -0.042 RESID 95 (E): CA 59.393 59.393 59.418 -0.025 RESID 95 (E): CB 29.375 29.375 29.026 0.349 RESID 95 (E): H 8.572 8.572 8.678 -0.106 RESID 96 (E): N 120.540 120.540 119.720 0.820 RESID 96 (E): HA 4.308 4.308 4.109 0.199 RESID 96 (E): CA 59.009 59.009 59.054 -0.046 RESID 96 (E): CB 30.142 30.142 28.799 1.343 RESID 96 (E): H 8.040 8.040 7.873 0.167 RESID 97 (L): N 119.593 119.593 121.779 -2.186 RESID 97 (L): HA 4.304 4.304 4.312 -0.008 RESID 97 (L): CA 58.587 58.587 57.930 0.657 RESID 97 (L): CB 41.992 41.992 41.542 0.450 RESID 97 (L): H 8.535 8.535 7.490 1.045 RESID 98 (S): N 115.745 115.745 115.052 0.693 RESID 98 (S): HA 4.298 4.298 4.420 -0.122 RESID 98 (S): CA 62.049 62.049 62.307 -0.258 RESID 98 (S): CB 62.337 62.337 62.401 -0.064 RESID 98 (S): H 8.609 8.609 7.684 0.925 RESID 99 (D): N 121.711 121.711 123.044 -1.333 RESID 99 (D): HA 4.711 4.711 4.601 0.111 RESID 99 (D): CA 57.402 57.402 57.147 0.255 RESID 99 (D): CB 41.313 41.313 40.954 0.359 RESID 99 (D): H 7.570 7.570 8.538 -0.968 RESID 100 (L): N 118.089 118.089 120.305 -2.216 RESID 100 (L): HA 4.158 4.158 4.078 0.080 RESID 100 (L): CA 58.255 58.255 57.965 0.290 RESID 100 (L): CB 41.445 41.445 42.147 -0.702 RESID 100 (L): H 8.163 8.163 8.765 -0.602 RESID 101 (F): N 120.462 120.462 119.814 0.648 RESID 101 (F): HA 3.677 3.677 3.800 -0.123 RESID 101 (F): CA 62.234 62.234 61.969 0.265 RESID 101 (F): CB 39.250 39.250 39.012 0.238 RESID 101 (F): H 8.757 8.757 8.404 0.353 RESID 102 (R): N 115.513 115.513 119.377 -3.864 RESID 102 (R): HA 3.997 3.997 4.052 -0.055 RESID 102 (R): CA 59.140 59.140 59.264 -0.124 RESID 102 (R): CB 30.382 30.382 30.004 0.378 RESID 102 (R): H 7.484 7.484 8.096 -0.612 RESID 103 (M): N 114.224 114.224 116.088 -1.864 RESID 103 (M): HA 4.374 4.374 4.331 0.043 RESID 103 (M): CA 55.930 55.930 58.052 -2.122 RESID 103 (M): CB 34.125 34.125 33.009 1.116 RESID 103 (M): H 7.609 7.609 7.509 0.100 RESID 104 (F): N 115.069 115.069 119.832 -4.763 RESID 104 (F): HA 4.285 4.285 4.274 0.011 RESID 104 (F): CA 59.418 59.418 59.898 -0.480 RESID 104 (F): CB 41.679 41.679 40.216 1.463 RESID 104 (F): H 7.377 7.377 7.984 -0.607 RESID 105 (D): N 116.734 116.734 119.077 -2.343 RESID 105 (D): HA 4.435 4.435 4.880 -0.445 RESID 105 (D): CA 52.274 52.274 53.335 -1.061 RESID 105 (D): CB 38.893 38.893 40.141 -1.248 RESID 105 (D): H 7.289 7.289 8.407 -1.118 RESID 106 (K): N 124.254 124.254 127.139 -2.885 RESID 106 (K): HA 4.039 4.039 4.103 -0.064 RESID 106 (K): CA 58.295 58.295 58.554 -0.259 RESID 106 (K): CB 32.962 32.962 32.198 0.764 RESID 106 (K): H 7.504 7.504 8.209 -0.705 RESID 107 (N): N 113.629 113.629 116.282 -2.653 RESID 107 (N): HA 4.740 4.740 4.749 -0.009 RESID 107 (N): CA 51.707 51.707 53.160 -1.453 RESID 107 (N): CB 36.915 36.915 38.536 -1.621 RESID 107 (N): H 8.018 8.018 8.077 -0.059 RESID 108 (A): N 121.355 121.355 119.287 2.068 RESID 108 (A): HA 4.101 4.101 4.066 0.035 RESID 108 (A): CA 54.195 54.195 53.604 0.591 RESID 108 (A): CB 17.012 17.012 16.780 0.232 RESID 108 (A): H 7.821 7.821 7.512 0.309 RESID 109 (D): N 118.373 118.373 116.869 1.504 RESID 109 (D): HA 4.708 4.708 4.502 0.206 RESID 109 (D): CA 53.232 53.232 54.270 -1.038 RESID 109 (D): CB 40.916 40.916 41.153 -0.236 RESID 109 (D): H 8.536 8.536 8.360 0.176 RESID 110 (G): N 112.185 112.185 107.773 4.412 RESID 110 (G): CA 44.998 44.998 44.997 0.001 RESID 110 (G): H 10.403 10.403 9.120 1.283 RESID 111 (Y): N 115.630 115.630 119.182 -3.552 RESID 111 (Y): HA 5.185 5.185 5.319 -0.134 RESID 111 (Y): CA 56.106 56.106 57.582 -1.476 RESID 111 (Y): CB 43.080 43.080 41.849 1.231 RESID 111 (Y): H 8.014 8.014 8.534 -0.520 RESID 112 (I): N 125.631 125.631 123.793 1.838 RESID 112 (I): HA 4.767 4.767 4.400 0.367 RESID 112 (I): CA 60.581 60.581 61.239 -0.658 RESID 112 (I): CB 38.844 38.844 38.105 0.739 RESID 112 (I): H 9.843 9.843 9.137 0.706 RESID 113 (D): N 128.285 128.285 126.907 1.378 RESID 113 (D): HA 4.971 4.971 5.021 -0.050 RESID 113 (D): CA 51.938 51.938 53.533 -1.595 RESID 113 (D): CB 42.185 42.185 43.753 -1.568 RESID 113 (D): H 9.041 9.041 9.002 0.039 RESID 114 (L): N 118.696 118.696 123.472 -4.776 RESID 114 (L): HA 3.999 3.999 3.966 0.033 RESID 114 (L): CA 58.887 58.887 58.465 0.422 RESID 114 (L): CB 42.687 42.687 42.207 0.480 RESID 114 (L): H 8.537 8.537 9.068 -0.531 RESID 115 (D): N 118.268 118.268 118.319 -0.051 RESID 115 (D): HA 4.392 4.392 4.240 0.152 RESID 115 (D): CA 57.908 57.908 57.962 -0.054 RESID 115 (D): CB 40.628 40.628 40.293 0.335 RESID 115 (D): H 7.923 7.923 8.957 -1.034 RESID 116 (E): N 121.343 121.343 120.103 1.240 RESID 116 (E): HA 4.012 4.012 3.930 0.082 RESID 116 (E): CA 59.192 59.192 59.343 -0.151 RESID 116 (E): CB 29.445 29.445 29.516 -0.071 RESID 116 (E): H 8.669 8.669 8.288 0.381 RESID 117 (L): N 121.233 121.233 119.436 1.797 RESID 117 (L): HA 4.116 4.116 4.284 -0.168 RESID 117 (L): CA 58.500 58.500 58.150 0.350 RESID 117 (L): CB 42.086 42.086 41.870 0.216 RESID 117 (L): H 8.625 8.625 8.534 0.091 RESID 118 (K): N 118.773 118.773 119.281 -0.508 RESID 118 (K): HA 3.833 3.833 4.050 -0.217 RESID 118 (K): CA 61.285 61.285 59.263 2.022 RESID 118 (K): CB 32.541 32.541 32.081 0.459 RESID 118 (K): H 8.612 8.612 7.766 0.846 RESID 119 (I): N 119.363 119.363 121.931 -2.568 RESID 119 (I): HA 3.817 3.817 3.918 -0.101 RESID 119 (I): CA 64.990 64.990 64.828 0.162 RESID 119 (I): CB 38.351 38.351 36.957 1.394 RESID 119 (I): H 8.180 8.180 8.650 -0.470 RESID 120 (M): N 119.360 119.360 118.083 1.277 RESID 120 (M): HA 4.235 4.235 3.928 0.307 RESID 120 (M): CA 57.142 57.142 57.892 -0.750 RESID 120 (M): CB 31.809 31.809 31.292 0.517 RESID 120 (M): H 7.516 7.516 7.785 -0.269 RESID 121 (L): N 117.913 117.913 120.397 -2.484 RESID 121 (L): HA 4.040 4.040 3.990 0.050 RESID 121 (L): CA 57.523 57.523 58.511 -0.988 RESID 121 (L): CB 41.838 41.838 41.402 0.436 RESID 121 (L): H 8.512 8.512 7.660 0.852 RESID 122 (Q): N 120.716 120.716 118.390 2.326 RESID 122 (Q): HA 4.121 4.121 3.874 0.247 RESID 122 (Q): CA 58.758 58.758 58.883 -0.125 RESID 122 (Q): CB 28.098 28.098 28.583 -0.485 RESID 122 (Q): H 8.844 8.844 8.546 0.298 RESID 123 (A): N 121.242 121.242 121.488 -0.246 RESID 123 (A): HA 4.329 4.329 4.118 0.211 RESID 123 (A): CA 53.629 53.629 54.611 -0.982 RESID 123 (A): CB 18.450 18.450 18.267 0.183 RESID 123 (A): H 7.603 7.603 8.157 -0.554 RESID 124 (T): N 106.738 106.738 112.673 -5.935 RESID 124 (T): HA 4.059 4.059 4.015 0.044 RESID 124 (T): CA 64.094 64.094 65.056 -0.962 RESID 124 (T): CB 71.288 71.288 69.219 2.069 RESID 124 (T): H 7.506 7.506 7.751 -0.245 RESID 125 (G): N 108.305 108.305 110.318 -2.013 RESID 125 (G): CA 45.617 45.617 45.249 0.368 RESID 125 (G): H 7.694 7.694 8.043 -0.349 RESID 126 (E): N 120.089 120.089 119.725 0.364 RESID 126 (E): HA 4.316 4.316 4.585 -0.269 RESID 126 (E): CA 55.105 55.105 54.188 0.917 RESID 126 (E): CB 31.138 31.138 31.679 -0.541 RESID 126 (E): H 7.518 7.518 7.752 -0.234 RESID 127 (T): N 119.909 119.909 119.015 0.894 RESID 127 (T): HA 4.445 4.445 4.415 0.030 RESID 127 (T): CA 63.529 63.529 62.708 0.821 RESID 127 (T): CB 68.673 68.673 68.706 -0.033 RESID 127 (T): H 8.662 8.662 8.342 0.320 RESID 128 (I): N 128.706 128.706 122.384 6.322 RESID 128 (I): HA 4.659 4.659 4.579 0.080 RESID 128 (I): CA 57.681 57.681 58.841 -1.160 RESID 128 (I): CB 38.375 38.375 40.773 -2.398 RESID 128 (I): H 8.389 8.389 8.025 0.364 RESID 129 (T): N 119.843 119.843 118.039 1.804 RESID 129 (T): CA 59.858 59.858 61.774 -1.916 RESID 129 (T): CB 72.300 72.300 70.416 1.884 RESID 129 (T): H 9.704 9.704 8.392 1.312 RESID 130 (E): N 119.739 119.739 124.980 -5.241 RESID 130 (E): HA 4.047 4.047 3.959 0.088 RESID 130 (E): CA 59.836 59.836 60.028 -0.192 RESID 130 (E): CB 29.180 29.180 29.492 -0.312 RESID 130 (E): H 8.929 8.929 9.025 -0.096 RESID 131 (D): N 117.673 117.673 118.565 -0.892 RESID 131 (D): HA 4.384 4.384 4.437 -0.053 RESID 131 (D): CA 57.425 57.425 57.644 -0.219 RESID 131 (D): CB 40.892 40.892 39.822 1.070 RESID 131 (D): H 7.845 7.845 8.641 -0.796 RESID 132 (D): N 119.902 119.902 118.958 0.944 RESID 132 (D): HA 4.231 4.231 4.425 -0.194 RESID 132 (D): CA 58.230 58.230 57.477 0.753 RESID 132 (D): CB 42.100 42.100 40.371 1.729 RESID 132 (D): H 7.591 7.591 8.466 -0.875 RESID 133 (I): N 116.627 116.627 120.120 -3.493 RESID 133 (I): HA 3.346 3.346 3.737 -0.391 RESID 133 (I): CA 65.415 65.415 65.222 0.193 RESID 133 (I): CB 38.755 38.755 38.034 0.721 RESID 133 (I): H 7.189 7.189 7.518 -0.329 RESID 134 (E): N 117.867 117.867 120.965 -3.098 RESID 134 (E): HA 3.902 3.902 3.905 -0.003 RESID 134 (E): CA 59.605 59.605 60.060 -0.455 RESID 134 (E): CB 30.123 30.123 29.893 0.230 RESID 134 (E): H 8.163 8.163 8.694 -0.531 RESID 135 (E): N 116.298 116.298 119.436 -3.138 RESID 135 (E): HA 4.238 4.238 4.061 0.177 RESID 135 (E): CA 58.870 58.870 59.285 -0.415 RESID 135 (E): CB 29.378 29.378 28.969 0.409 RESID 135 (E): H 8.462 8.462 8.967 -0.505 RESID 136 (L): N 121.022 121.022 121.737 -0.715 RESID 136 (L): HA 4.269 4.269 4.238 0.031 RESID 136 (L): CA 58.502 58.502 58.195 0.307 RESID 136 (L): CB 41.826 41.826 42.013 -0.187 RESID 136 (L): H 8.130 8.130 7.386 0.744 RESID 137 (M): N 118.027 118.027 119.202 -1.175 RESID 137 (M): HA 4.318 4.318 3.988 0.330 RESID 137 (M): CA 57.731 57.731 58.658 -0.927 RESID 137 (M): CB 30.559 30.559 32.135 -1.576 RESID 137 (M): H 8.200 8.200 8.022 0.178 RESID 138 (K): N 117.427 117.427 118.467 -1.040 RESID 138 (K): HA 4.071 4.071 3.924 0.147 RESID 138 (K): CA 59.012 59.012 59.850 -0.838 RESID 138 (K): CB 32.597 32.597 32.085 0.512 RESID 138 (K): H 8.073 8.073 8.292 -0.219 RESID 139 (D): N 117.380 117.380 118.391 -1.011 RESID 139 (D): HA 4.388 4.388 4.495 -0.107 RESID 139 (D): CA 56.793 56.793 56.397 0.396 RESID 139 (D): CB 43.444 43.444 41.123 2.321 RESID 139 (D): H 7.676 7.676 7.924 -0.248 RESID 140 (G): N 101.692 101.692 106.787 -5.095 RESID 140 (G): CA 46.323 46.323 46.125 0.198 RESID 140 (G): H 7.878 7.878 8.274 -0.396 RESID 141 (D): N 120.540 120.540 122.256 -1.716 RESID 141 (D): HA 4.592 4.592 5.153 -0.561 RESID 141 (D): CA 53.303 53.303 52.435 0.868 RESID 141 (D): CB 39.524 39.524 39.999 -0.476 RESID 141 (D): H 8.545 8.545 8.239 0.306 RESID 142 (K): N 125.906 125.906 125.512 0.394 RESID 142 (K): HA 4.177 4.177 4.145 0.032 RESID 142 (K): CA 57.788 57.788 58.337 -0.549 RESID 142 (K): CB 33.043 33.043 32.236 0.807 RESID 142 (K): H 7.794 7.794 8.157 -0.363 RESID 143 (N): N 113.688 113.688 115.893 -2.205 RESID 143 (N): HA 4.820 4.820 4.816 0.004 RESID 143 (N): CA 51.678 51.678 52.231 -0.553 RESID 143 (N): CB 37.159 37.159 38.878 -1.719 RESID 143 (N): H 8.120 8.120 7.862 0.258 RESID 144 (N): N 115.756 115.756 117.195 -1.439 RESID 144 (N): HA 4.507 4.507 4.558 -0.051 RESID 144 (N): CA 55.071 55.071 54.470 0.601 RESID 144 (N): CB 38.019 38.019 37.185 0.834 RESID 144 (N): H 7.734 7.734 7.877 -0.143 RESID 145 (D): N 118.420 118.420 117.118 1.302 RESID 145 (D): HA 4.726 4.726 4.683 0.043 RESID 145 (D): CA 52.984 52.984 53.420 -0.436 RESID 145 (D): CB 40.965 40.965 40.608 0.357 RESID 145 (D): H 8.691 8.691 8.194 0.497 RESID 146 (G): N 112.933 112.933 108.658 4.275 RESID 146 (G): CA 45.766 45.766 45.379 0.387 RESID 146 (G): H 10.308 10.308 9.124 1.184 RESID 147 (R): N 115.573 115.573 117.843 -2.270 RESID 147 (R): HA 4.925 4.925 5.040 -0.115 RESID 147 (R): CA 53.951 53.951 53.564 0.387 RESID 147 (R): CB 34.378 34.378 33.988 0.390 RESID 147 (R): H 7.695 7.695 8.253 -0.558 RESID 148 (I): N 126.115 126.115 121.416 4.699 RESID 148 (I): HA 5.076 5.076 4.394 0.682 RESID 148 (I): CA 60.559 60.559 61.055 -0.496 RESID 148 (I): CB 39.997 39.997 38.536 1.461 RESID 148 (I): H 9.437 9.437 8.879 0.558 RESID 149 (D): N 129.275 129.275 128.120 1.155 RESID 149 (D): HA 5.183 5.183 4.614 0.569 RESID 149 (D): CA 52.504 52.504 52.106 0.398 RESID 149 (D): CB 41.901 41.901 43.686 -1.785 RESID 149 (D): H 9.393 9.393 9.098 0.295 RESID 150 (Y): N 118.691 118.691 121.844 -3.153 RESID 150 (Y): CA 62.189 62.189 62.738 -0.549 RESID 150 (Y): CB 38.089 38.089 38.588 -0.499 RESID 150 (Y): H 8.447 8.447 8.749 -0.302 RESID 151 (D): N 118.110 118.110 118.288 -0.178 RESID 151 (D): HA 4.085 4.085 4.416 -0.331 RESID 151 (D): CA 57.946 57.946 58.481 -0.535 RESID 151 (D): CB 40.624 40.624 40.179 0.445 RESID 151 (D): H 7.751 7.751 8.873 -1.123 RESID 152 (E): N 120.442 120.442 119.425 1.017 RESID 152 (E): HA 4.044 4.044 4.063 -0.019 RESID 152 (E): CA 58.684 58.684 59.302 -0.618 RESID 152 (E): CB 29.709 29.709 29.428 0.281 RESID 152 (E): H 8.886 8.886 8.426 0.460 RESID 153 (F): N 125.249 125.249 121.259 3.990 RESID 153 (F): HA 4.020 4.020 4.220 -0.200 RESID 153 (F): CA 61.706 61.706 60.945 0.761 RESID 153 (F): CB 39.778 39.778 39.353 0.425 RESID 153 (F): H 9.317 9.317 8.872 0.445 RESID 154 (L): N 117.540 117.540 121.323 -3.783 RESID 154 (L): HA 3.672 3.672 3.835 -0.163 RESID 154 (L): CA 58.093 58.093 57.966 0.127 RESID 154 (L): CB 41.488 41.488 41.576 -0.088 RESID 154 (L): H 7.865 7.865 8.366 -0.501 RESID 155 (E): N 116.250 116.250 119.883 -3.633 RESID 155 (E): HA 4.074 4.074 3.982 0.092 RESID 155 (E): CA 58.622 58.622 58.837 -0.215 RESID 155 (E): CB 29.820 29.820 28.880 0.940 RESID 155 (E): H 6.918 6.918 7.791 -0.873 RESID 156 (F): N 122.258 122.258 122.229 0.029 RESID 156 (F): HA 4.599 4.599 4.143 0.456 RESID 156 (F): CA 58.937 58.937 61.099 -2.162 RESID 156 (F): CB 40.804 40.804 39.153 1.651 RESID 156 (F): H 8.613 8.613 7.818 0.795 RESID 157 (M): N 111.726 111.726 115.379 -3.653 RESID 157 (M): HA 4.350 4.350 3.683 0.667 RESID 157 (M): CA 52.981 52.981 58.171 -5.190 RESID 157 (M): CB 32.414 32.414 32.341 0.073 RESID 157 (M): H 7.472 7.472 8.325 -0.853 RESID 158 (K): N 123.754 123.754 119.576 4.178 RESID 158 (K): HA 4.006 4.006 4.040 -0.034 RESID 158 (K): CA 58.607 58.607 56.773 1.834 RESID 158 (K): CB 32.188 32.188 30.216 1.972 RESID 158 (K): H 7.152 7.152 7.467 -0.315 RESID 159 (G): N 112.975 112.975 111.903 1.072 RESID 159 (G): CA 45.495 45.495 45.029 0.466 RESID 159 (G): H 8.862 8.862 8.037 0.825 RESID 160 (V): N 121.510 121.510 116.012 5.498 RESID 160 (V): HA 3.784 3.784 4.574 -0.790 RESID 160 (V): CA 63.251 63.251 60.337 2.914 RESID 160 (V): CB 31.976 31.976 34.270 -2.294 RESID 160 (V): H 7.413 7.413 7.419 -0.006 N HA C CA CB H RESID 92 (K): 0.562 -0.185 ----- -0.913 -0.342 -0.197 RESID 93 (S): 4.942 0.029 ----- -0.763 1.722 0.854 RESID 94 (E): 0.634 0.074 ----- -0.232 -0.359 -0.023 RESID 95 (E): 1.938 -0.042 ----- -0.025 0.349 -0.106 RESID 96 (E): 0.820 0.199 ----- -0.046 1.343 0.167 RESID 97 (L): -2.186 -0.008 ----- 0.657 0.450 1.045 RESID 98 (S): 0.693 -0.122 ----- -0.258 -0.064 0.925 RESID 99 (D): -1.333 0.111 ----- 0.255 0.359 -0.968 RESID 100 (L): -2.216 0.080 ----- 0.290 -0.702 -0.602 RESID 101 (F): 0.648 -0.123 ----- 0.265 0.238 0.353 RESID 102 (R): -3.864 -0.055 ----- -0.124 0.378 -0.612 RESID 103 (M): -1.864 0.043 ----- -2.122 1.116 0.100 RESID 104 (F): -4.763 0.011 ----- -0.480 1.463 -0.607 RESID 105 (D): -2.343 -0.445 ----- -1.061 -1.248 -1.118 RESID 106 (K): -2.885 -0.064 ----- -0.259 0.764 -0.705 RESID 107 (N): -2.653 -0.009 ----- -1.453 -1.621 -0.059 RESID 108 (A): 2.068 0.035 ----- 0.591 0.232 0.309 RESID 109 (D): 1.504 0.206 ----- -1.038 -0.236 0.176 RESID 110 (G): 4.412 ----- ----- 0.001 ----- 1.283 RESID 111 (Y): -3.552 -0.134 ----- -1.476 1.231 -0.520 RESID 112 (I): 1.838 0.367 ----- -0.658 0.739 0.706 RESID 113 (D): 1.378 -0.050 ----- -1.595 -1.568 0.039 RESID 114 (L): -4.776 0.033 ----- 0.422 0.480 -0.531 RESID 115 (D): -0.051 0.152 ----- -0.054 0.335 -1.034 RESID 116 (E): 1.240 0.082 ----- -0.151 -0.071 0.381 RESID 117 (L): 1.797 -0.168 ----- 0.350 0.216 0.091 RESID 118 (K): -0.508 -0.217 ----- 2.022 0.459 0.846 RESID 119 (I): -2.568 -0.101 ----- 0.162 1.394 -0.470 RESID 120 (M): 1.277 0.307 ----- -0.750 0.517 -0.269 RESID 121 (L): -2.484 0.050 ----- -0.988 0.436 0.852 RESID 122 (Q): 2.326 0.247 ----- -0.125 -0.485 0.298 RESID 123 (A): -0.246 0.211 ----- -0.982 0.183 -0.554 RESID 124 (T): -5.935 0.044 ----- -0.962 2.069 -0.245 RESID 125 (G): -2.013 ----- ----- 0.368 ----- -0.349 RESID 126 (E): 0.364 -0.269 ----- 0.917 -0.541 -0.234 RESID 127 (T): 0.894 0.030 ----- 0.821 -0.033 0.320 RESID 128 (I): 6.322 0.080 ----- -1.160 -2.398 0.364 RESID 129 (T): 1.804 ----- ----- -1.916 1.884 1.312 RESID 130 (E): -5.241 0.088 ----- -0.192 -0.312 -0.096 RESID 131 (D): -0.892 -0.053 ----- -0.219 1.070 -0.796 RESID 132 (D): 0.944 -0.194 ----- 0.753 1.729 -0.875 RESID 133 (I): -3.493 -0.391 ----- 0.193 0.721 -0.329 RESID 134 (E): -3.098 -0.003 ----- -0.455 0.230 -0.531 RESID 135 (E): -3.138 0.177 ----- -0.415 0.409 -0.505 RESID 136 (L): -0.715 0.031 ----- 0.307 -0.187 0.744 RESID 137 (M): -1.175 0.330 ----- -0.927 -1.576 0.178 RESID 138 (K): -1.040 0.147 ----- -0.838 0.512 -0.219 RESID 139 (D): -1.011 -0.107 ----- 0.396 2.321 -0.248 RESID 140 (G): -5.095 ----- ----- 0.198 ----- -0.396 RESID 141 (D): -1.716 -0.561 ----- 0.868 -0.476 0.306 RESID 142 (K): 0.394 0.032 ----- -0.549 0.807 -0.363 RESID 143 (N): -2.205 0.004 ----- -0.553 -1.719 0.258 RESID 144 (N): -1.439 -0.051 ----- 0.601 0.834 -0.143 RESID 145 (D): 1.302 0.043 ----- -0.436 0.357 0.497 RESID 146 (G): 4.275 ----- ----- 0.387 ----- 1.184 RESID 147 (R): -2.270 -0.115 ----- 0.387 0.390 -0.558 RESID 148 (I): 4.699 0.682 ----- -0.496 1.461 0.558 RESID 149 (D): 1.155 0.569 ----- 0.398 -1.785 0.295 RESID 150 (Y): -3.153 ----- ----- -0.549 -0.499 -0.302 RESID 151 (D): -0.178 -0.331 ----- -0.535 0.445 -1.123 RESID 152 (E): 1.017 -0.019 ----- -0.618 0.281 0.460 RESID 153 (F): 3.990 -0.200 ----- 0.761 0.425 0.445 RESID 154 (L): -3.783 -0.163 ----- 0.127 -0.088 -0.501 RESID 155 (E): -3.633 0.092 ----- -0.215 0.940 -0.873 RESID 156 (F): 0.029 0.456 ----- -2.162 1.651 0.795 RESID 157 (M): -3.653 0.667 ----- -5.190 0.073 -0.853 RESID 158 (K): 4.178 -0.034 ----- 1.834 1.972 -0.315 RESID 159 (G): 1.072 ----- ----- 0.466 ----- 0.825 RESID 160 (V): 5.498 -0.790 ----- 2.914 -2.294 -0.006 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 69 Average Difference: 0.394 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 73 Average Difference: -0.044 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 70 Average Difference: 0.243 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 64 Average Difference: -0.256 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 69 Average Difference: 0.018 +/- 0.613 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.370 -0.594 RESID 92 (K): N 120.954 120.954 123.253 -2.299 RESID 92 (K): HA 4.449 4.449 4.725 -0.276 RESID 92 (K): CA 56.029 56.029 55.779 0.251 RESID 92 (K): CB 33.625 33.625 33.956 -0.331 RESID 92 (K): H 8.563 8.563 8.578 -0.015 RESID 93 (S): N 117.474 117.474 118.506 -1.032 RESID 93 (S): HA 4.479 4.479 4.497 -0.018 RESID 93 (S): CA 58.220 58.220 59.288 -1.068 RESID 93 (S): CB 64.723 64.723 64.503 0.220 RESID 93 (S): H 8.800 8.800 8.783 0.017 RESID 94 (E): N 122.076 122.076 122.601 -0.525 RESID 94 (E): HA 4.054 4.054 4.097 -0.043 RESID 94 (E): CA 59.720 59.720 59.423 0.297 RESID 94 (E): CB 29.250 29.250 29.378 -0.128 RESID 94 (E): H 8.865 8.865 8.873 -0.008 RESID 95 (E): N 119.442 119.442 117.859 1.583 RESID 95 (E): HA 4.126 4.126 4.107 0.019 RESID 95 (E): CA 59.393 59.393 59.278 0.115 RESID 95 (E): CB 29.375 29.375 29.245 0.130 RESID 95 (E): H 8.572 8.572 8.595 -0.023 RESID 96 (E): N 120.540 120.540 118.426 2.114 RESID 96 (E): HA 4.308 4.308 4.148 0.160 RESID 96 (E): CA 59.009 59.009 59.124 -0.115 RESID 96 (E): CB 30.142 30.142 29.138 1.004 RESID 96 (E): H 8.040 8.040 8.001 0.039 RESID 97 (L): N 119.593 119.593 117.108 2.485 RESID 97 (L): HA 4.304 4.304 4.393 -0.089 RESID 97 (L): CA 58.587 58.587 57.909 0.678 RESID 97 (L): CB 41.992 41.992 41.579 0.413 RESID 97 (L): H 8.535 8.535 7.417 1.118 RESID 98 (S): N 115.745 115.745 116.668 -0.923 RESID 98 (S): HA 4.298 4.298 4.241 0.057 RESID 98 (S): CA 62.049 62.049 62.430 -0.381 RESID 98 (S): CB 62.337 62.337 62.202 0.135 RESID 98 (S): H 8.609 8.609 7.840 0.769 RESID 99 (D): N 121.711 121.711 122.104 -0.393 RESID 99 (D): HA 4.711 4.711 4.454 0.257 RESID 99 (D): CA 57.402 57.402 57.298 0.104 RESID 99 (D): CB 41.313 41.313 40.963 0.350 RESID 99 (D): H 7.570 7.570 7.604 -0.034 RESID 100 (L): N 118.089 118.089 119.869 -1.780 RESID 100 (L): HA 4.158 4.158 4.049 0.109 RESID 100 (L): CA 58.255 58.255 58.008 0.247 RESID 100 (L): CB 41.445 41.445 42.104 -0.659 RESID 100 (L): H 8.163 8.163 7.484 0.679 RESID 101 (F): N 120.462 120.462 119.562 0.900 RESID 101 (F): HA 3.677 3.677 3.406 0.271 RESID 101 (F): CA 62.234 62.234 61.459 0.775 RESID 101 (F): CB 39.250 39.250 38.704 0.546 RESID 101 (F): H 8.757 8.757 8.036 0.721 RESID 102 (R): N 115.513 115.513 117.218 -1.705 RESID 102 (R): HA 3.997 3.997 3.876 0.121 RESID 102 (R): CA 59.140 59.140 59.077 0.063 RESID 102 (R): CB 30.382 30.382 30.073 0.309 RESID 102 (R): H 7.484 7.484 8.063 -0.579 RESID 103 (M): N 114.224 114.224 117.147 -2.923 RESID 103 (M): HA 4.374 4.374 4.130 0.244 RESID 103 (M): CA 55.930 55.930 58.361 -2.432 RESID 103 (M): CB 34.125 34.125 32.290 1.835 RESID 103 (M): H 7.609 7.609 7.417 0.192 RESID 104 (F): N 115.069 115.069 119.198 -4.129 RESID 104 (F): HA 4.285 4.285 4.207 0.078 RESID 104 (F): CA 59.418 59.418 60.940 -1.522 RESID 104 (F): CB 41.679 41.679 38.471 3.208 RESID 104 (F): H 7.377 7.377 7.496 -0.119 RESID 105 (D): N 116.734 116.734 116.142 0.592 RESID 105 (D): HA 4.435 4.435 4.689 -0.254 RESID 105 (D): CA 52.274 52.274 55.504 -3.229 RESID 105 (D): CB 38.893 38.893 41.908 -3.015 RESID 105 (D): H 7.289 7.289 7.421 -0.132 RESID 106 (K): N 124.254 124.254 121.609 2.645 RESID 106 (K): HA 4.039 4.039 4.360 -0.321 RESID 106 (K): CA 58.295 58.295 56.903 1.392 RESID 106 (K): CB 32.962 32.962 34.432 -1.470 RESID 106 (K): H 7.504 7.504 8.664 -1.160 RESID 107 (N): N 113.629 113.629 118.040 -4.411 RESID 107 (N): HA 4.740 4.740 4.572 0.168 RESID 107 (N): CA 51.707 51.707 54.719 -3.012 RESID 107 (N): CB 36.915 36.915 39.021 -2.106 RESID 107 (N): H 8.018 8.018 8.370 -0.352 RESID 108 (A): N 121.355 121.355 118.423 2.932 RESID 108 (A): HA 4.101 4.101 4.019 0.082 RESID 108 (A): CA 54.195 54.195 53.101 1.094 RESID 108 (A): CB 17.012 17.012 16.640 0.372 RESID 108 (A): H 7.821 7.821 8.583 -0.762 RESID 109 (D): N 118.373 118.373 116.882 1.491 RESID 109 (D): HA 4.708 4.708 4.496 0.212 RESID 109 (D): CA 53.232 53.232 55.045 -1.813 RESID 109 (D): CB 40.916 40.916 40.972 -0.056 RESID 109 (D): H 8.536 8.536 8.615 -0.079 RESID 110 (G): N 112.185 112.185 108.169 4.016 RESID 110 (G): CA 44.998 44.998 44.912 0.086 RESID 110 (G): H 10.403 10.403 8.730 1.673 RESID 111 (Y): N 115.630 115.630 117.846 -2.216 RESID 111 (Y): HA 5.185 5.185 5.201 -0.016 RESID 111 (Y): CA 56.106 56.106 56.600 -0.494 RESID 111 (Y): CB 43.080 43.080 41.124 1.956 RESID 111 (Y): H 8.014 8.014 8.479 -0.465 RESID 112 (I): N 125.631 125.631 123.711 1.920 RESID 112 (I): HA 4.767 4.767 4.329 0.438 RESID 112 (I): CA 60.581 60.581 61.608 -1.027 RESID 112 (I): CB 38.844 38.844 37.767 1.077 RESID 112 (I): H 9.843 9.843 9.339 0.504 RESID 113 (D): N 128.285 128.285 127.960 0.325 RESID 113 (D): HA 4.971 4.971 5.133 -0.162 RESID 113 (D): CA 51.938 51.938 53.462 -1.524 RESID 113 (D): CB 42.185 42.185 43.474 -1.290 RESID 113 (D): H 9.041 9.041 9.323 -0.282 RESID 114 (L): N 118.696 118.696 122.413 -3.717 RESID 114 (L): HA 3.999 3.999 3.939 0.060 RESID 114 (L): CA 58.887 58.887 59.354 -0.467 RESID 114 (L): CB 42.687 42.687 41.730 0.957 RESID 114 (L): H 8.537 8.537 7.987 0.550 RESID 115 (D): N 118.268 118.268 118.604 -0.336 RESID 115 (D): HA 4.392 4.392 4.266 0.126 RESID 115 (D): CA 57.908 57.908 57.842 0.066 RESID 115 (D): CB 40.628 40.628 40.488 0.140 RESID 115 (D): H 7.923 7.923 8.777 -0.854 RESID 116 (E): N 121.343 121.343 119.649 1.694 RESID 116 (E): HA 4.012 4.012 4.031 -0.019 RESID 116 (E): CA 59.192 59.192 59.478 -0.286 RESID 116 (E): CB 29.445 29.445 29.307 0.138 RESID 116 (E): H 8.669 8.669 8.293 0.376 RESID 117 (L): N 121.233 121.233 119.763 1.470 RESID 117 (L): HA 4.116 4.116 4.013 0.103 RESID 117 (L): CA 58.500 58.500 58.601 -0.101 RESID 117 (L): CB 42.086 42.086 41.681 0.405 RESID 117 (L): H 8.625 8.625 8.546 0.079 RESID 118 (K): N 118.773 118.773 119.031 -0.258 RESID 118 (K): HA 3.833 3.833 4.076 -0.243 RESID 118 (K): CA 61.285 61.285 59.419 1.867 RESID 118 (K): CB 32.541 32.541 31.882 0.659 RESID 118 (K): H 8.612 8.612 7.859 0.753 RESID 119 (I): N 119.363 119.363 121.274 -1.911 RESID 119 (I): HA 3.817 3.817 3.758 0.059 RESID 119 (I): CA 64.990 64.990 64.218 0.772 RESID 119 (I): CB 38.351 38.351 36.872 1.479 RESID 119 (I): H 8.180 8.180 8.031 0.149 RESID 120 (M): N 119.360 119.360 120.504 -1.144 RESID 120 (M): HA 4.235 4.235 4.026 0.209 RESID 120 (M): CA 57.142 57.142 59.086 -1.944 RESID 120 (M): CB 31.809 31.809 32.363 -0.554 RESID 120 (M): H 7.516 7.516 8.416 -0.900 RESID 121 (L): N 117.913 117.913 120.218 -2.305 RESID 121 (L): HA 4.040 4.040 3.864 0.176 RESID 121 (L): CA 57.523 57.523 58.184 -0.661 RESID 121 (L): CB 41.838 41.838 41.163 0.675 RESID 121 (L): H 8.512 8.512 8.641 -0.129 RESID 122 (Q): N 120.716 120.716 118.432 2.284 RESID 122 (Q): HA 4.121 4.121 3.943 0.178 RESID 122 (Q): CA 58.758 58.758 58.769 -0.011 RESID 122 (Q): CB 28.098 28.098 28.430 -0.332 RESID 122 (Q): H 8.844 8.844 8.293 0.551 RESID 123 (A): N 121.242 121.242 121.362 -0.120 RESID 123 (A): HA 4.329 4.329 4.141 0.188 RESID 123 (A): CA 53.629 53.629 54.526 -0.896 RESID 123 (A): CB 18.450 18.450 18.393 0.057 RESID 123 (A): H 7.603 7.603 7.722 -0.119 RESID 124 (T): N 106.738 106.738 112.263 -5.525 RESID 124 (T): HA 4.059 4.059 4.072 -0.013 RESID 124 (T): CA 64.094 64.094 64.802 -0.708 RESID 124 (T): CB 71.288 71.288 69.492 1.796 RESID 124 (T): H 7.506 7.506 7.984 -0.478 RESID 125 (G): N 108.305 108.305 109.568 -1.263 RESID 125 (G): CA 45.617 45.617 45.050 0.568 RESID 125 (G): H 7.694 7.694 8.416 -0.722 RESID 126 (E): N 120.089 120.089 119.965 0.124 RESID 126 (E): HA 4.316 4.316 4.783 -0.467 RESID 126 (E): CA 55.105 55.105 54.633 0.472 RESID 126 (E): CB 31.138 31.138 31.271 -0.133 RESID 126 (E): H 7.518 7.518 7.581 -0.063 RESID 127 (T): N 119.909 119.909 113.190 6.719 RESID 127 (T): HA 4.445 4.445 3.779 0.666 RESID 127 (T): CA 63.529 63.529 64.564 -1.035 RESID 127 (T): CB 68.673 68.673 67.612 1.061 RESID 127 (T): H 8.662 8.662 8.799 -0.137 RESID 128 (I): N 128.706 128.706 117.112 11.594 RESID 128 (I): HA 4.659 4.659 3.706 0.953 RESID 128 (I): CA 57.681 57.681 62.514 -4.833 RESID 128 (I): CB 38.375 38.375 36.552 1.823 RESID 128 (I): H 8.389 8.389 8.138 0.251 RESID 129 (T): N 119.843 119.843 110.172 9.671 RESID 129 (T): CA 59.858 59.858 60.408 -0.550 RESID 129 (T): CB 72.300 72.300 70.757 1.542 RESID 129 (T): H 9.704 9.704 7.548 2.156 RESID 130 (E): N 119.739 119.739 122.552 -2.813 RESID 130 (E): HA 4.047 4.047 3.959 0.088 RESID 130 (E): CA 59.836 59.836 60.475 -0.639 RESID 130 (E): CB 29.180 29.180 29.084 0.096 RESID 130 (E): H 8.929 8.929 9.050 -0.121 RESID 131 (D): N 117.673 117.673 117.267 0.406 RESID 131 (D): HA 4.384 4.384 4.365 0.019 RESID 131 (D): CA 57.425 57.425 57.140 0.285 RESID 131 (D): CB 40.892 40.892 39.937 0.955 RESID 131 (D): H 7.845 7.845 8.655 -0.810 RESID 132 (D): N 119.902 119.902 120.854 -0.952 RESID 132 (D): HA 4.231 4.231 4.394 -0.163 RESID 132 (D): CA 58.230 58.230 57.108 1.122 RESID 132 (D): CB 42.100 42.100 41.047 1.054 RESID 132 (D): H 7.591 7.591 7.605 -0.014 RESID 133 (I): N 116.627 116.627 119.770 -3.143 RESID 133 (I): HA 3.346 3.346 3.755 -0.409 RESID 133 (I): CA 65.415 65.415 63.560 1.855 RESID 133 (I): CB 38.755 38.755 36.521 2.234 RESID 133 (I): H 7.189 7.189 7.400 -0.211 RESID 134 (E): N 117.867 117.867 119.861 -1.994 RESID 134 (E): HA 3.902 3.902 4.036 -0.134 RESID 134 (E): CA 59.605 59.605 59.506 0.099 RESID 134 (E): CB 30.123 30.123 29.040 1.083 RESID 134 (E): H 8.163 8.163 8.037 0.126 RESID 135 (E): N 116.298 116.298 119.864 -3.566 RESID 135 (E): HA 4.238 4.238 4.088 0.150 RESID 135 (E): CA 58.870 58.870 59.217 -0.347 RESID 135 (E): CB 29.378 29.378 29.821 -0.443 RESID 135 (E): H 8.462 8.462 8.356 0.106 RESID 136 (L): N 121.022 121.022 120.598 0.424 RESID 136 (L): HA 4.269 4.269 4.301 -0.032 RESID 136 (L): CA 58.502 58.502 58.215 0.287 RESID 136 (L): CB 41.826 41.826 42.378 -0.552 RESID 136 (L): H 8.130 8.130 8.420 -0.290 RESID 137 (M): N 118.027 118.027 119.017 -0.990 RESID 137 (M): HA 4.318 4.318 3.931 0.387 RESID 137 (M): CA 57.731 57.731 58.826 -1.095 RESID 137 (M): CB 30.559 30.559 32.091 -1.532 RESID 137 (M): H 8.200 8.200 8.800 -0.600 RESID 138 (K): N 117.427 117.427 117.048 0.379 RESID 138 (K): HA 4.071 4.071 3.970 0.101 RESID 138 (K): CA 59.012 59.012 58.417 0.595 RESID 138 (K): CB 32.597 32.597 31.391 1.206 RESID 138 (K): H 8.073 8.073 7.850 0.223 RESID 139 (D): N 117.380 117.380 118.832 -1.452 RESID 139 (D): HA 4.388 4.388 4.382 0.006 RESID 139 (D): CA 56.793 56.793 56.213 0.580 RESID 139 (D): CB 43.444 43.444 40.627 2.817 RESID 139 (D): H 7.676 7.676 7.364 0.312 RESID 140 (G): N 101.692 101.692 106.998 -5.306 RESID 140 (G): CA 46.323 46.323 44.563 1.760 RESID 140 (G): H 7.878 7.878 7.241 0.637 RESID 141 (D): N 120.540 120.540 121.649 -1.109 RESID 141 (D): HA 4.592 4.592 4.592 -0.000 RESID 141 (D): CA 53.303 53.303 54.164 -0.861 RESID 141 (D): CB 39.524 39.524 40.992 -1.468 RESID 141 (D): H 8.545 8.545 8.157 0.388 RESID 142 (K): N 125.906 125.906 124.665 1.241 RESID 142 (K): HA 4.177 4.177 4.333 -0.156 RESID 142 (K): CA 57.788 57.788 56.760 1.028 RESID 142 (K): CB 33.043 33.043 32.045 0.998 RESID 142 (K): H 7.794 7.794 8.498 -0.704 RESID 143 (N): N 113.688 113.688 116.886 -3.198 RESID 143 (N): HA 4.820 4.820 4.740 0.080 RESID 143 (N): CA 51.678 51.678 52.505 -0.827 RESID 143 (N): CB 37.159 37.159 39.395 -2.236 RESID 143 (N): H 8.120 8.120 7.819 0.301 RESID 144 (N): N 115.756 115.756 116.918 -1.162 RESID 144 (N): HA 4.507 4.507 4.387 0.120 RESID 144 (N): CA 55.071 55.071 54.254 0.817 RESID 144 (N): CB 38.019 38.019 37.244 0.775 RESID 144 (N): H 7.734 7.734 8.377 -0.643 RESID 145 (D): N 118.420 118.420 116.890 1.530 RESID 145 (D): HA 4.726 4.726 4.617 0.109 RESID 145 (D): CA 52.984 52.984 54.056 -1.072 RESID 145 (D): CB 40.965 40.965 40.999 -0.035 RESID 145 (D): H 8.691 8.691 8.023 0.668 RESID 146 (G): N 112.933 112.933 107.370 5.563 RESID 146 (G): CA 45.766 45.766 45.046 0.720 RESID 146 (G): H 10.308 10.308 8.633 1.675 RESID 147 (R): N 115.573 115.573 118.699 -3.126 RESID 147 (R): HA 4.925 4.925 5.169 -0.244 RESID 147 (R): CA 53.951 53.951 54.197 -0.246 RESID 147 (R): CB 34.378 34.378 33.470 0.908 RESID 147 (R): H 7.695 7.695 8.100 -0.405 RESID 148 (I): N 126.115 126.115 123.113 3.002 RESID 148 (I): HA 5.076 5.076 4.871 0.205 RESID 148 (I): CA 60.559 60.559 60.775 -0.216 RESID 148 (I): CB 39.997 39.997 39.201 0.796 RESID 148 (I): H 9.437 9.437 9.278 0.159 RESID 149 (D): N 129.275 129.275 128.880 0.395 RESID 149 (D): HA 5.183 5.183 5.252 -0.069 RESID 149 (D): CA 52.504 52.504 52.896 -0.392 RESID 149 (D): CB 41.901 41.901 43.611 -1.710 RESID 149 (D): H 9.393 9.393 9.472 -0.079 RESID 150 (Y): N 118.691 118.691 122.370 -3.679 RESID 150 (Y): CA 62.189 62.189 62.111 0.078 RESID 150 (Y): CB 38.089 38.089 38.488 -0.399 RESID 150 (Y): H 8.447 8.447 9.106 -0.659 RESID 151 (D): N 118.110 118.110 117.821 0.289 RESID 151 (D): HA 4.085 4.085 4.377 -0.292 RESID 151 (D): CA 57.946 57.946 58.375 -0.429 RESID 151 (D): CB 40.624 40.624 40.780 -0.156 RESID 151 (D): H 7.751 7.751 8.476 -0.725 RESID 152 (E): N 120.442 120.442 119.998 0.444 RESID 152 (E): HA 4.044 4.044 4.026 0.018 RESID 152 (E): CA 58.684 58.684 59.102 -0.418 RESID 152 (E): CB 29.709 29.709 29.605 0.104 RESID 152 (E): H 8.886 8.886 8.004 0.882 RESID 153 (F): N 125.249 125.249 121.154 4.095 RESID 153 (F): HA 4.020 4.020 4.320 -0.300 RESID 153 (F): CA 61.706 61.706 61.447 0.260 RESID 153 (F): CB 39.778 39.778 39.378 0.400 RESID 153 (F): H 9.317 9.317 8.638 0.679 RESID 154 (L): N 117.540 117.540 119.595 -2.055 RESID 154 (L): HA 3.672 3.672 3.849 -0.177 RESID 154 (L): CA 58.093 58.093 58.015 0.078 RESID 154 (L): CB 41.488 41.488 41.765 -0.277 RESID 154 (L): H 7.865 7.865 7.786 0.079 RESID 155 (E): N 116.250 116.250 120.079 -3.829 RESID 155 (E): HA 4.074 4.074 4.007 0.067 RESID 155 (E): CA 58.622 58.622 58.578 0.044 RESID 155 (E): CB 29.820 29.820 29.021 0.798 RESID 155 (E): H 6.918 6.918 8.030 -1.112 RESID 156 (F): N 122.258 122.258 119.970 2.288 RESID 156 (F): HA 4.599 4.599 4.130 0.469 RESID 156 (F): CA 58.937 58.937 60.254 -1.317 RESID 156 (F): CB 40.804 40.804 38.578 2.226 RESID 156 (F): H 8.613 8.613 8.064 0.549 RESID 157 (M): N 111.726 111.726 116.363 -4.637 RESID 157 (M): HA 4.350 4.350 4.126 0.224 RESID 157 (M): CA 52.981 52.981 57.813 -4.832 RESID 157 (M): CB 32.414 32.414 32.521 -0.107 RESID 157 (M): H 7.472 7.472 7.362 0.110 RESID 158 (K): N 123.754 123.754 119.728 4.026 RESID 158 (K): HA 4.006 4.006 4.120 -0.114 RESID 158 (K): CA 58.607 58.607 57.472 1.135 RESID 158 (K): CB 32.188 32.188 31.734 0.454 RESID 158 (K): H 7.152 7.152 7.935 -0.783 RESID 159 (G): N 112.975 112.975 110.740 2.235 RESID 159 (G): CA 45.495 45.495 45.358 0.136 RESID 159 (G): H 8.862 8.862 8.707 0.155 RESID 160 (V): N 121.510 121.510 121.509 0.001 RESID 160 (V): HA 3.784 3.784 4.323 -0.539 RESID 160 (V): CA 63.251 63.251 60.495 2.756 RESID 160 (V): CB 31.976 31.976 33.750 -1.774 RESID 160 (V): H 7.413 7.413 8.027 -0.614 N HA C CA CB H RESID 92 (K): -2.299 -0.276 ----- 0.251 -0.331 -0.015 RESID 93 (S): -1.032 -0.018 ----- -1.068 0.220 0.017 RESID 94 (E): -0.525 -0.043 ----- 0.297 -0.128 -0.008 RESID 95 (E): 1.583 0.019 ----- 0.115 0.130 -0.023 RESID 96 (E): 2.114 0.160 ----- -0.115 1.004 0.039 RESID 97 (L): 2.485 -0.089 ----- 0.678 0.413 1.118 RESID 98 (S): -0.923 0.057 ----- -0.381 0.135 0.769 RESID 99 (D): -0.393 0.257 ----- 0.104 0.350 -0.034 RESID 100 (L): -1.780 0.109 ----- 0.247 -0.659 0.679 RESID 101 (F): 0.900 0.271 ----- 0.775 0.546 0.721 RESID 102 (R): -1.705 0.121 ----- 0.063 0.309 -0.579 RESID 103 (M): -2.923 0.244 ----- -2.432 1.835 0.192 RESID 104 (F): -4.129 0.078 ----- -1.522 3.208 -0.119 RESID 105 (D): 0.592 -0.254 ----- -3.229 -3.015 -0.132 RESID 106 (K): 2.645 -0.321 ----- 1.392 -1.470 -1.160 RESID 107 (N): -4.411 0.168 ----- -3.012 -2.106 -0.352 RESID 108 (A): 2.932 0.082 ----- 1.094 0.372 -0.762 RESID 109 (D): 1.491 0.212 ----- -1.813 -0.056 -0.079 RESID 110 (G): 4.016 ----- ----- 0.086 ----- 1.673 RESID 111 (Y): -2.216 -0.016 ----- -0.494 1.956 -0.465 RESID 112 (I): 1.920 0.438 ----- -1.027 1.077 0.504 RESID 113 (D): 0.325 -0.162 ----- -1.524 -1.290 -0.282 RESID 114 (L): -3.717 0.060 ----- -0.467 0.957 0.550 RESID 115 (D): -0.336 0.126 ----- 0.066 0.140 -0.854 RESID 116 (E): 1.694 -0.019 ----- -0.286 0.138 0.376 RESID 117 (L): 1.470 0.103 ----- -0.101 0.405 0.079 RESID 118 (K): -0.258 -0.243 ----- 1.867 0.659 0.753 RESID 119 (I): -1.911 0.059 ----- 0.772 1.479 0.149 RESID 120 (M): -1.144 0.209 ----- -1.944 -0.554 -0.900 RESID 121 (L): -2.305 0.176 ----- -0.661 0.675 -0.129 RESID 122 (Q): 2.284 0.178 ----- -0.011 -0.332 0.551 RESID 123 (A): -0.120 0.188 ----- -0.896 0.057 -0.119 RESID 124 (T): -5.525 -0.013 ----- -0.708 1.796 -0.478 RESID 125 (G): -1.263 ----- ----- 0.568 ----- -0.722 RESID 126 (E): 0.124 -0.467 ----- 0.472 -0.133 -0.063 RESID 127 (T): 6.719 0.666 ----- -1.035 1.061 -0.137 RESID 128 (I): 11.594 0.953 ----- -4.833 1.823 0.251 RESID 129 (T): 9.671 ----- ----- -0.550 1.542 2.156 RESID 130 (E): -2.813 0.088 ----- -0.639 0.096 -0.121 RESID 131 (D): 0.406 0.019 ----- 0.285 0.955 -0.810 RESID 132 (D): -0.952 -0.163 ----- 1.122 1.054 -0.014 RESID 133 (I): -3.143 -0.409 ----- 1.855 2.234 -0.211 RESID 134 (E): -1.994 -0.134 ----- 0.099 1.083 0.126 RESID 135 (E): -3.566 0.150 ----- -0.347 -0.443 0.106 RESID 136 (L): 0.424 -0.032 ----- 0.287 -0.552 -0.290 RESID 137 (M): -0.990 0.387 ----- -1.095 -1.532 -0.600 RESID 138 (K): 0.379 0.101 ----- 0.595 1.206 0.223 RESID 139 (D): -1.452 0.006 ----- 0.580 2.817 0.312 RESID 140 (G): -5.306 ----- ----- 1.760 ----- 0.637 RESID 141 (D): -1.109 -0.000 ----- -0.861 -1.468 0.388 RESID 142 (K): 1.241 -0.156 ----- 1.028 0.998 -0.704 RESID 143 (N): -3.198 0.080 ----- -0.827 -2.236 0.301 RESID 144 (N): -1.162 0.120 ----- 0.817 0.775 -0.643 RESID 145 (D): 1.530 0.109 ----- -1.072 -0.035 0.668 RESID 146 (G): 5.563 ----- ----- 0.720 ----- 1.675 RESID 147 (R): -3.126 -0.244 ----- -0.246 0.908 -0.405 RESID 148 (I): 3.002 0.205 ----- -0.216 0.796 0.159 RESID 149 (D): 0.395 -0.069 ----- -0.392 -1.710 -0.079 RESID 150 (Y): -3.679 ----- ----- 0.078 -0.399 -0.659 RESID 151 (D): 0.289 -0.292 ----- -0.429 -0.156 -0.725 RESID 152 (E): 0.444 0.018 ----- -0.418 0.104 0.882 RESID 153 (F): 4.095 -0.300 ----- 0.260 0.400 0.679 RESID 154 (L): -2.055 -0.177 ----- 0.078 -0.277 0.079 RESID 155 (E): -3.829 0.067 ----- 0.044 0.798 -1.112 RESID 156 (F): 2.288 0.469 ----- -1.317 2.226 0.549 RESID 157 (M): -4.637 0.224 ----- -4.832 -0.107 0.110 RESID 158 (K): 4.026 -0.114 ----- 1.135 0.454 -0.783 RESID 159 (G): 2.235 ----- ----- 0.136 ----- 0.155 RESID 160 (V): 0.001 -0.539 ----- 2.756 -1.774 -0.614 DATA CS_STAT_INFO N RMS: 3.154 ppm Count: 69 Average Difference: 0.015 +/- 3.178 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 73 Average Difference: -0.077 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 70 Average Difference: 0.270 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 64 Average Difference: -0.288 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 69 Average Difference: -0.035 +/- 0.642 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 44.255 0.521 RESID 92 (K): N 120.954 120.954 118.995 1.959 RESID 92 (K): HA 4.449 4.449 4.639 -0.190 RESID 92 (K): CA 56.029 56.029 55.965 0.064 RESID 92 (K): CB 33.625 33.625 34.069 -0.444 RESID 92 (K): H 8.563 8.563 8.211 0.352 RESID 93 (S): N 117.474 117.474 119.740 -2.266 RESID 93 (S): HA 4.479 4.479 4.614 -0.135 RESID 93 (S): CA 58.220 58.220 58.082 0.138 RESID 93 (S): CB 64.723 64.723 64.719 0.004 RESID 93 (S): H 8.800 8.800 8.392 0.408 RESID 94 (E): N 122.076 122.076 121.486 0.590 RESID 94 (E): HA 4.054 4.054 4.069 -0.015 RESID 94 (E): CA 59.720 59.720 59.616 0.104 RESID 94 (E): CB 29.250 29.250 29.695 -0.445 RESID 94 (E): H 8.865 8.865 8.877 -0.012 RESID 95 (E): N 119.442 119.442 118.086 1.356 RESID 95 (E): HA 4.126 4.126 4.068 0.058 RESID 95 (E): CA 59.393 59.393 59.249 0.144 RESID 95 (E): CB 29.375 29.375 29.132 0.243 RESID 95 (E): H 8.572 8.572 8.676 -0.104 RESID 96 (E): N 120.540 120.540 118.615 1.925 RESID 96 (E): HA 4.308 4.308 4.148 0.160 RESID 96 (E): CA 59.009 59.009 59.056 -0.047 RESID 96 (E): CB 30.142 30.142 29.061 1.081 RESID 96 (E): H 8.040 8.040 7.849 0.191 RESID 97 (L): N 119.593 119.593 120.742 -1.149 RESID 97 (L): HA 4.304 4.304 4.296 0.008 RESID 97 (L): CA 58.587 58.587 58.134 0.453 RESID 97 (L): CB 41.992 41.992 41.642 0.350 RESID 97 (L): H 8.535 8.535 7.386 1.149 RESID 98 (S): N 115.745 115.745 116.639 -0.894 RESID 98 (S): HA 4.298 4.298 4.421 -0.123 RESID 98 (S): CA 62.049 62.049 62.540 -0.491 RESID 98 (S): CB 62.337 62.337 62.130 0.207 RESID 98 (S): H 8.609 8.609 8.693 -0.084 RESID 99 (D): N 121.711 121.711 122.815 -1.104 RESID 99 (D): HA 4.711 4.711 4.465 0.246 RESID 99 (D): CA 57.402 57.402 57.946 -0.544 RESID 99 (D): CB 41.313 41.313 40.946 0.367 RESID 99 (D): H 7.570 7.570 8.352 -0.782 RESID 100 (L): N 118.089 118.089 120.968 -2.879 RESID 100 (L): HA 4.158 4.158 4.064 0.094 RESID 100 (L): CA 58.255 58.255 58.028 0.227 RESID 100 (L): CB 41.445 41.445 42.059 -0.614 RESID 100 (L): H 8.163 8.163 7.794 0.369 RESID 101 (F): N 120.462 120.462 119.258 1.204 RESID 101 (F): HA 3.677 3.677 3.471 0.206 RESID 101 (F): CA 62.234 62.234 61.720 0.514 RESID 101 (F): CB 39.250 39.250 38.746 0.504 RESID 101 (F): H 8.757 8.757 8.547 0.210 RESID 102 (R): N 115.513 115.513 119.824 -4.311 RESID 102 (R): HA 3.997 3.997 3.874 0.123 RESID 102 (R): CA 59.140 59.140 59.636 -0.497 RESID 102 (R): CB 30.382 30.382 30.470 -0.087 RESID 102 (R): H 7.484 7.484 8.418 -0.934 RESID 103 (M): N 114.224 114.224 115.148 -0.924 RESID 103 (M): HA 4.374 4.374 4.308 0.066 RESID 103 (M): CA 55.930 55.930 58.108 -2.178 RESID 103 (M): CB 34.125 34.125 32.721 1.404 RESID 103 (M): H 7.609 7.609 7.739 -0.130 RESID 104 (F): N 115.069 115.069 121.086 -6.017 RESID 104 (F): HA 4.285 4.285 4.270 0.015 RESID 104 (F): CA 59.418 59.418 58.996 0.422 RESID 104 (F): CB 41.679 41.679 39.701 1.978 RESID 104 (F): H 7.377 7.377 7.673 -0.296 RESID 105 (D): N 116.734 116.734 117.388 -0.654 RESID 105 (D): HA 4.435 4.435 4.633 -0.198 RESID 105 (D): CA 52.274 52.274 53.614 -1.341 RESID 105 (D): CB 38.893 38.893 40.340 -1.446 RESID 105 (D): H 7.289 7.289 7.855 -0.566 RESID 106 (K): N 124.254 124.254 125.220 -0.966 RESID 106 (K): HA 4.039 4.039 4.217 -0.178 RESID 106 (K): CA 58.295 58.295 57.338 0.957 RESID 106 (K): CB 32.962 32.962 32.605 0.358 RESID 106 (K): H 7.504 7.504 8.218 -0.714 RESID 107 (N): N 113.629 113.629 117.551 -3.922 RESID 107 (N): HA 4.740 4.740 4.629 0.111 RESID 107 (N): CA 51.707 51.707 52.844 -1.137 RESID 107 (N): CB 36.915 36.915 38.487 -1.572 RESID 107 (N): H 8.018 8.018 8.375 -0.357 RESID 108 (A): N 121.355 121.355 119.696 1.659 RESID 108 (A): HA 4.101 4.101 4.110 -0.009 RESID 108 (A): CA 54.195 54.195 53.322 0.873 RESID 108 (A): CB 17.012 17.012 16.366 0.646 RESID 108 (A): H 7.821 7.821 7.866 -0.045 RESID 109 (D): N 118.373 118.373 116.959 1.414 RESID 109 (D): HA 4.708 4.708 4.604 0.104 RESID 109 (D): CA 53.232 53.232 53.459 -0.227 RESID 109 (D): CB 40.916 40.916 41.542 -0.626 RESID 109 (D): H 8.536 8.536 8.182 0.354 RESID 110 (G): N 112.185 112.185 108.549 3.636 RESID 110 (G): CA 44.998 44.998 45.398 -0.400 RESID 110 (G): H 10.403 10.403 8.879 1.524 RESID 111 (Y): N 115.630 115.630 118.739 -3.109 RESID 111 (Y): HA 5.185 5.185 5.392 -0.207 RESID 111 (Y): CA 56.106 56.106 56.842 -0.736 RESID 111 (Y): CB 43.080 43.080 41.438 1.642 RESID 111 (Y): H 8.014 8.014 8.210 -0.197 RESID 112 (I): N 125.631 125.631 122.435 3.196 RESID 112 (I): HA 4.767 4.767 4.321 0.446 RESID 112 (I): CA 60.581 60.581 58.804 1.777 RESID 112 (I): CB 38.844 38.844 36.860 1.984 RESID 112 (I): H 9.843 9.843 9.303 0.540 RESID 113 (D): N 128.285 128.285 125.942 2.343 RESID 113 (D): HA 4.971 4.971 4.936 0.035 RESID 113 (D): CA 51.938 51.938 53.463 -1.525 RESID 113 (D): CB 42.185 42.185 43.489 -1.304 RESID 113 (D): H 9.041 9.041 8.660 0.381 RESID 114 (L): N 118.696 118.696 122.249 -3.553 RESID 114 (L): HA 3.999 3.999 3.903 0.096 RESID 114 (L): CA 58.887 58.887 59.457 -0.570 RESID 114 (L): CB 42.687 42.687 41.849 0.838 RESID 114 (L): H 8.537 8.537 8.731 -0.194 RESID 115 (D): N 118.268 118.268 119.226 -0.958 RESID 115 (D): HA 4.392 4.392 4.363 0.029 RESID 115 (D): CA 57.908 57.908 57.341 0.567 RESID 115 (D): CB 40.628 40.628 39.602 1.026 RESID 115 (D): H 7.923 7.923 8.626 -0.703 RESID 116 (E): N 121.343 121.343 119.934 1.409 RESID 116 (E): HA 4.012 4.012 3.882 0.130 RESID 116 (E): CA 59.192 59.192 59.483 -0.291 RESID 116 (E): CB 29.445 29.445 29.133 0.312 RESID 116 (E): H 8.669 8.669 8.435 0.234 RESID 117 (L): N 121.233 121.233 120.803 0.430 RESID 117 (L): HA 4.116 4.116 3.704 0.412 RESID 117 (L): CA 58.500 58.500 58.175 0.325 RESID 117 (L): CB 42.086 42.086 41.688 0.398 RESID 117 (L): H 8.625 8.625 8.375 0.250 RESID 118 (K): N 118.773 118.773 120.544 -1.771 RESID 118 (K): HA 3.833 3.833 3.933 -0.100 RESID 118 (K): CA 61.285 61.285 59.969 1.316 RESID 118 (K): CB 32.541 32.541 32.528 0.013 RESID 118 (K): H 8.612 8.612 8.228 0.384 RESID 119 (I): N 119.363 119.363 119.432 -0.069 RESID 119 (I): HA 3.817 3.817 3.916 -0.099 RESID 119 (I): CA 64.990 64.990 65.195 -0.205 RESID 119 (I): CB 38.351 38.351 37.961 0.390 RESID 119 (I): H 8.180 8.180 8.735 -0.555 RESID 120 (M): N 119.360 119.360 119.843 -0.483 RESID 120 (M): HA 4.235 4.235 4.131 0.104 RESID 120 (M): CA 57.142 57.142 59.349 -2.207 RESID 120 (M): CB 31.809 31.809 32.685 -0.876 RESID 120 (M): H 7.516 7.516 7.421 0.095 RESID 121 (L): N 117.913 117.913 121.977 -4.064 RESID 121 (L): HA 4.040 4.040 4.104 -0.064 RESID 121 (L): CA 57.523 57.523 58.249 -0.726 RESID 121 (L): CB 41.838 41.838 41.899 -0.061 RESID 121 (L): H 8.512 8.512 7.976 0.536 RESID 122 (Q): N 120.716 120.716 118.118 2.598 RESID 122 (Q): HA 4.121 4.121 3.935 0.186 RESID 122 (Q): CA 58.758 58.758 58.864 -0.106 RESID 122 (Q): CB 28.098 28.098 28.638 -0.540 RESID 122 (Q): H 8.844 8.844 8.686 0.158 RESID 123 (A): N 121.242 121.242 121.886 -0.644 RESID 123 (A): HA 4.329 4.329 4.148 0.181 RESID 123 (A): CA 53.629 53.629 54.781 -1.152 RESID 123 (A): CB 18.450 18.450 18.453 -0.003 RESID 123 (A): H 7.603 7.603 8.207 -0.604 RESID 124 (T): N 106.738 106.738 112.803 -6.065 RESID 124 (T): HA 4.059 4.059 4.091 -0.032 RESID 124 (T): CA 64.094 64.094 64.911 -0.817 RESID 124 (T): CB 71.288 71.288 69.176 2.112 RESID 124 (T): H 7.506 7.506 8.117 -0.611 RESID 125 (G): N 108.305 108.305 109.668 -1.363 RESID 125 (G): CA 45.617 45.617 45.385 0.232 RESID 125 (G): H 7.694 7.694 8.211 -0.517 RESID 126 (E): N 120.089 120.089 120.668 -0.579 RESID 126 (E): HA 4.316 4.316 4.336 -0.020 RESID 126 (E): CA 55.105 55.105 57.410 -2.305 RESID 126 (E): CB 31.138 31.138 30.600 0.538 RESID 126 (E): H 7.518 7.518 8.077 -0.559 RESID 127 (T): N 119.909 119.909 113.704 6.205 RESID 127 (T): HA 4.445 4.445 4.551 -0.105 RESID 127 (T): CA 63.529 63.529 61.793 1.736 RESID 127 (T): CB 68.673 68.673 70.357 -1.684 RESID 127 (T): H 8.662 8.662 8.189 0.473 RESID 128 (I): N 128.706 128.706 124.444 4.262 RESID 128 (I): HA 4.659 4.659 4.396 0.263 RESID 128 (I): CA 57.681 57.681 60.548 -2.867 RESID 128 (I): CB 38.375 38.375 38.534 -0.159 RESID 128 (I): H 8.389 8.389 8.531 -0.142 RESID 129 (T): N 119.843 119.843 119.017 0.826 RESID 129 (T): CA 59.858 59.858 61.174 -1.316 RESID 129 (T): CB 72.300 72.300 70.152 2.148 RESID 129 (T): H 9.704 9.704 9.108 0.596 RESID 130 (E): N 119.739 119.739 119.724 0.015 RESID 130 (E): HA 4.047 4.047 3.766 0.281 RESID 130 (E): CA 59.836 59.836 60.272 -0.436 RESID 130 (E): CB 29.180 29.180 27.562 1.618 RESID 130 (E): H 8.929 8.929 8.370 0.559 RESID 131 (D): N 117.673 117.673 118.896 -1.223 RESID 131 (D): HA 4.384 4.384 4.313 0.071 RESID 131 (D): CA 57.425 57.425 57.599 -0.174 RESID 131 (D): CB 40.892 40.892 40.204 0.688 RESID 131 (D): H 7.845 7.845 8.591 -0.746 RESID 132 (D): N 119.902 119.902 118.745 1.157 RESID 132 (D): HA 4.231 4.231 4.389 -0.158 RESID 132 (D): CA 58.230 58.230 56.973 1.257 RESID 132 (D): CB 42.100 42.100 39.857 2.243 RESID 132 (D): H 7.591 7.591 8.470 -0.879 RESID 133 (I): N 116.627 116.627 121.576 -4.949 RESID 133 (I): HA 3.346 3.346 3.788 -0.442 RESID 133 (I): CA 65.415 65.415 65.002 0.413 RESID 133 (I): CB 38.755 38.755 37.809 0.946 RESID 133 (I): H 7.189 7.189 7.552 -0.363 RESID 134 (E): N 117.867 117.867 120.023 -2.156 RESID 134 (E): HA 3.902 3.902 3.984 -0.082 RESID 134 (E): CA 59.605 59.605 59.638 -0.033 RESID 134 (E): CB 30.123 30.123 29.193 0.930 RESID 134 (E): H 8.163 8.163 7.749 0.414 RESID 135 (E): N 116.298 116.298 119.162 -2.864 RESID 135 (E): HA 4.238 4.238 4.128 0.110 RESID 135 (E): CA 58.870 58.870 58.744 0.126 RESID 135 (E): CB 29.378 29.378 29.350 0.028 RESID 135 (E): H 8.462 8.462 8.058 0.404 RESID 136 (L): N 121.022 121.022 121.199 -0.177 RESID 136 (L): HA 4.269 4.269 4.102 0.167 RESID 136 (L): CA 58.502 58.502 58.254 0.248 RESID 136 (L): CB 41.826 41.826 41.803 0.023 RESID 136 (L): H 8.130 8.130 8.668 -0.538 RESID 137 (M): N 118.027 118.027 119.287 -1.260 RESID 137 (M): HA 4.318 4.318 4.098 0.220 RESID 137 (M): CA 57.731 57.731 58.912 -1.181 RESID 137 (M): CB 30.559 30.559 32.063 -1.504 RESID 137 (M): H 8.200 8.200 8.250 -0.050 RESID 138 (K): N 117.427 117.427 118.764 -1.337 RESID 138 (K): HA 4.071 4.071 3.975 0.096 RESID 138 (K): CA 59.012 59.012 58.880 0.132 RESID 138 (K): CB 32.597 32.597 31.695 0.902 RESID 138 (K): H 8.073 8.073 7.662 0.411 RESID 139 (D): N 117.380 117.380 118.653 -1.273 RESID 139 (D): HA 4.388 4.388 4.415 -0.027 RESID 139 (D): CA 56.793 56.793 57.076 -0.283 RESID 139 (D): CB 43.444 43.444 40.878 2.566 RESID 139 (D): H 7.676 7.676 8.140 -0.464 RESID 140 (G): N 101.692 101.692 107.095 -5.403 RESID 140 (G): CA 46.323 46.323 45.890 0.433 RESID 140 (G): H 7.878 7.878 8.245 -0.367 RESID 141 (D): N 120.540 120.540 119.746 0.794 RESID 141 (D): HA 4.592 4.592 4.837 -0.245 RESID 141 (D): CA 53.303 53.303 55.247 -1.944 RESID 141 (D): CB 39.524 39.524 41.443 -1.919 RESID 141 (D): H 8.545 8.545 8.025 0.520 RESID 142 (K): N 125.906 125.906 125.780 0.126 RESID 142 (K): HA 4.177 4.177 4.476 -0.299 RESID 142 (K): CA 57.788 57.788 56.488 1.300 RESID 142 (K): CB 33.043 33.043 33.576 -0.533 RESID 142 (K): H 7.794 7.794 9.309 -1.515 RESID 143 (N): N 113.688 113.688 117.269 -3.581 RESID 143 (N): HA 4.820 4.820 4.759 0.061 RESID 143 (N): CA 51.678 51.678 53.448 -1.770 RESID 143 (N): CB 37.159 37.159 38.718 -1.559 RESID 143 (N): H 8.120 8.120 8.003 0.117 RESID 144 (N): N 115.756 115.756 116.104 -0.348 RESID 144 (N): HA 4.507 4.507 4.504 0.003 RESID 144 (N): CA 55.071 55.071 54.222 0.849 RESID 144 (N): CB 38.019 38.019 37.404 0.615 RESID 144 (N): H 7.734 7.734 8.140 -0.406 RESID 145 (D): N 118.420 118.420 117.524 0.896 RESID 145 (D): HA 4.726 4.726 4.672 0.054 RESID 145 (D): CA 52.984 52.984 53.871 -0.887 RESID 145 (D): CB 40.965 40.965 41.226 -0.261 RESID 145 (D): H 8.691 8.691 8.318 0.373 RESID 146 (G): N 112.933 112.933 110.003 2.930 RESID 146 (G): CA 45.766 45.766 45.890 -0.124 RESID 146 (G): H 10.308 10.308 8.084 2.224 RESID 147 (R): N 115.573 115.573 118.216 -2.643 RESID 147 (R): HA 4.925 4.925 4.684 0.241 RESID 147 (R): CA 53.951 53.951 53.003 0.948 RESID 147 (R): CB 34.378 34.378 32.310 2.067 RESID 147 (R): H 7.695 7.695 8.296 -0.601 RESID 148 (I): N 126.115 126.115 122.212 3.903 RESID 148 (I): HA 5.076 5.076 4.534 0.542 RESID 148 (I): CA 60.559 60.559 58.588 1.971 RESID 148 (I): CB 39.997 39.997 37.072 2.925 RESID 148 (I): H 9.437 9.437 8.188 1.249 RESID 149 (D): N 129.275 129.275 128.778 0.497 RESID 149 (D): HA 5.183 5.183 5.143 0.040 RESID 149 (D): CA 52.504 52.504 52.752 -0.248 RESID 149 (D): CB 41.901 41.901 44.047 -2.146 RESID 149 (D): H 9.393 9.393 9.140 0.253 RESID 150 (Y): N 118.691 118.691 121.764 -3.073 RESID 150 (Y): CA 62.189 62.189 62.312 -0.123 RESID 150 (Y): CB 38.089 38.089 38.217 -0.128 RESID 150 (Y): H 8.447 8.447 8.995 -0.548 RESID 151 (D): N 118.110 118.110 117.817 0.293 RESID 151 (D): HA 4.085 4.085 4.300 -0.215 RESID 151 (D): CA 57.946 57.946 57.841 0.105 RESID 151 (D): CB 40.624 40.624 40.443 0.181 RESID 151 (D): H 7.751 7.751 8.431 -0.680 RESID 152 (E): N 120.442 120.442 120.060 0.382 RESID 152 (E): HA 4.044 4.044 4.105 -0.061 RESID 152 (E): CA 58.684 58.684 59.196 -0.512 RESID 152 (E): CB 29.709 29.709 29.744 -0.035 RESID 152 (E): H 8.886 8.886 8.190 0.696 RESID 153 (F): N 125.249 125.249 121.558 3.691 RESID 153 (F): HA 4.020 4.020 4.199 -0.179 RESID 153 (F): CA 61.706 61.706 61.497 0.209 RESID 153 (F): CB 39.778 39.778 39.289 0.489 RESID 153 (F): H 9.317 9.317 8.829 0.488 RESID 154 (L): N 117.540 117.540 119.922 -2.382 RESID 154 (L): HA 3.672 3.672 3.891 -0.219 RESID 154 (L): CA 58.093 58.093 57.989 0.104 RESID 154 (L): CB 41.488 41.488 41.734 -0.246 RESID 154 (L): H 7.865 7.865 8.031 -0.166 RESID 155 (E): N 116.250 116.250 119.640 -3.390 RESID 155 (E): HA 4.074 4.074 4.011 0.063 RESID 155 (E): CA 58.622 58.622 58.542 0.080 RESID 155 (E): CB 29.820 29.820 28.909 0.911 RESID 155 (E): H 6.918 6.918 7.724 -0.806 RESID 156 (F): N 122.258 122.258 122.610 -0.352 RESID 156 (F): HA 4.599 4.599 4.156 0.443 RESID 156 (F): CA 58.937 58.937 61.425 -2.488 RESID 156 (F): CB 40.804 40.804 39.190 1.614 RESID 156 (F): H 8.613 8.613 8.042 0.571 RESID 157 (M): N 111.726 111.726 115.897 -4.171 RESID 157 (M): HA 4.350 4.350 4.113 0.237 RESID 157 (M): CA 52.981 52.981 56.308 -3.327 RESID 157 (M): CB 32.414 32.414 31.496 0.918 RESID 157 (M): H 7.472 7.472 7.480 -0.008 RESID 158 (K): N 123.754 123.754 119.781 3.973 RESID 158 (K): HA 4.006 4.006 4.061 -0.055 RESID 158 (K): CA 58.607 58.607 58.658 -0.051 RESID 158 (K): CB 32.188 32.188 31.905 0.283 RESID 158 (K): H 7.152 7.152 8.287 -1.135 RESID 159 (G): N 112.975 112.975 107.380 5.595 RESID 159 (G): CA 45.495 45.495 45.377 0.118 RESID 159 (G): H 8.862 8.862 8.046 0.816 RESID 160 (V): N 121.510 121.510 119.627 1.883 RESID 160 (V): HA 3.784 3.784 4.208 -0.424 RESID 160 (V): CA 63.251 63.251 62.797 0.454 RESID 160 (V): CB 31.976 31.976 32.152 -0.176 RESID 160 (V): H 7.413 7.413 7.837 -0.424 N HA C CA CB H RESID 92 (K): 1.959 -0.190 ----- 0.064 -0.444 0.352 RESID 93 (S): -2.266 -0.135 ----- 0.138 0.004 0.408 RESID 94 (E): 0.590 -0.015 ----- 0.104 -0.445 -0.012 RESID 95 (E): 1.356 0.058 ----- 0.144 0.243 -0.104 RESID 96 (E): 1.925 0.160 ----- -0.047 1.081 0.191 RESID 97 (L): -1.149 0.008 ----- 0.453 0.350 1.149 RESID 98 (S): -0.894 -0.123 ----- -0.491 0.207 -0.084 RESID 99 (D): -1.104 0.246 ----- -0.544 0.367 -0.782 RESID 100 (L): -2.879 0.094 ----- 0.227 -0.614 0.369 RESID 101 (F): 1.204 0.206 ----- 0.514 0.504 0.210 RESID 102 (R): -4.311 0.123 ----- -0.497 -0.087 -0.934 RESID 103 (M): -0.924 0.066 ----- -2.178 1.404 -0.130 RESID 104 (F): -6.017 0.015 ----- 0.422 1.978 -0.296 RESID 105 (D): -0.654 -0.198 ----- -1.341 -1.446 -0.566 RESID 106 (K): -0.966 -0.178 ----- 0.957 0.358 -0.714 RESID 107 (N): -3.922 0.111 ----- -1.137 -1.572 -0.357 RESID 108 (A): 1.659 -0.009 ----- 0.873 0.646 -0.045 RESID 109 (D): 1.414 0.104 ----- -0.227 -0.626 0.354 RESID 110 (G): 3.636 ----- ----- -0.400 ----- 1.524 RESID 111 (Y): -3.109 -0.207 ----- -0.736 1.642 -0.197 RESID 112 (I): 3.196 0.446 ----- 1.777 1.984 0.540 RESID 113 (D): 2.343 0.035 ----- -1.525 -1.304 0.381 RESID 114 (L): -3.553 0.096 ----- -0.570 0.838 -0.194 RESID 115 (D): -0.958 0.029 ----- 0.567 1.026 -0.703 RESID 116 (E): 1.409 0.130 ----- -0.291 0.312 0.234 RESID 117 (L): 0.430 0.412 ----- 0.325 0.398 0.250 RESID 118 (K): -1.771 -0.100 ----- 1.316 0.013 0.384 RESID 119 (I): -0.069 -0.099 ----- -0.205 0.390 -0.555 RESID 120 (M): -0.483 0.104 ----- -2.207 -0.876 0.095 RESID 121 (L): -4.064 -0.064 ----- -0.726 -0.061 0.536 RESID 122 (Q): 2.598 0.186 ----- -0.106 -0.540 0.158 RESID 123 (A): -0.644 0.181 ----- -1.152 -0.003 -0.604 RESID 124 (T): -6.065 -0.032 ----- -0.817 2.112 -0.611 RESID 125 (G): -1.363 ----- ----- 0.232 ----- -0.517 RESID 126 (E): -0.579 -0.020 ----- -2.305 0.538 -0.559 RESID 127 (T): 6.205 -0.105 ----- 1.736 -1.684 0.473 RESID 128 (I): 4.262 0.263 ----- -2.867 -0.159 -0.142 RESID 129 (T): 0.826 ----- ----- -1.316 2.148 0.596 RESID 130 (E): 0.015 0.281 ----- -0.436 1.618 0.559 RESID 131 (D): -1.223 0.071 ----- -0.174 0.688 -0.746 RESID 132 (D): 1.157 -0.158 ----- 1.257 2.243 -0.879 RESID 133 (I): -4.949 -0.442 ----- 0.413 0.946 -0.363 RESID 134 (E): -2.156 -0.082 ----- -0.033 0.930 0.414 RESID 135 (E): -2.864 0.110 ----- 0.126 0.028 0.404 RESID 136 (L): -0.177 0.167 ----- 0.248 0.023 -0.538 RESID 137 (M): -1.260 0.220 ----- -1.181 -1.504 -0.050 RESID 138 (K): -1.337 0.096 ----- 0.132 0.902 0.411 RESID 139 (D): -1.273 -0.027 ----- -0.283 2.566 -0.464 RESID 140 (G): -5.403 ----- ----- 0.433 ----- -0.367 RESID 141 (D): 0.794 -0.245 ----- -1.944 -1.919 0.520 RESID 142 (K): 0.126 -0.299 ----- 1.300 -0.533 -1.515 RESID 143 (N): -3.581 0.061 ----- -1.770 -1.559 0.117 RESID 144 (N): -0.348 0.003 ----- 0.849 0.615 -0.406 RESID 145 (D): 0.896 0.054 ----- -0.887 -0.261 0.373 RESID 146 (G): 2.930 ----- ----- -0.124 ----- 2.224 RESID 147 (R): -2.643 0.241 ----- 0.948 2.067 -0.601 RESID 148 (I): 3.903 0.542 ----- 1.971 2.925 1.249 RESID 149 (D): 0.497 0.040 ----- -0.248 -2.146 0.253 RESID 150 (Y): -3.073 ----- ----- -0.123 -0.128 -0.548 RESID 151 (D): 0.293 -0.215 ----- 0.105 0.181 -0.680 RESID 152 (E): 0.382 -0.061 ----- -0.512 -0.035 0.696 RESID 153 (F): 3.691 -0.179 ----- 0.209 0.489 0.488 RESID 154 (L): -2.382 -0.219 ----- 0.104 -0.246 -0.166 RESID 155 (E): -3.390 0.063 ----- 0.080 0.911 -0.806 RESID 156 (F): -0.352 0.443 ----- -2.488 1.614 0.571 RESID 157 (M): -4.171 0.237 ----- -3.327 0.918 -0.008 RESID 158 (K): 3.973 -0.055 ----- -0.051 0.283 -1.135 RESID 159 (G): 5.595 ----- ----- 0.118 ----- 0.816 RESID 160 (V): 1.883 -0.424 ----- 0.454 -0.176 -0.424 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 69 Average Difference: 0.394 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 73 Average Difference: -0.019 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 70 Average Difference: 0.231 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 64 Average Difference: -0.314 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 69 Average Difference: 0.007 +/- 0.642 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.373 -0.597 RESID 92 (K): N 120.954 120.954 120.994 -0.040 RESID 92 (K): HA 4.449 4.449 4.627 -0.178 RESID 92 (K): CA 56.029 56.029 55.669 0.360 RESID 92 (K): CB 33.625 33.625 34.678 -1.053 RESID 92 (K): H 8.563 8.563 7.562 1.001 RESID 93 (S): N 117.474 117.474 121.404 -3.930 RESID 93 (S): HA 4.479 4.479 4.475 0.004 RESID 93 (S): CA 58.220 58.220 61.680 -3.460 RESID 93 (S): CB 64.723 64.723 63.259 1.464 RESID 93 (S): H 8.800 8.800 9.085 -0.285 RESID 94 (E): N 122.076 122.076 120.884 1.192 RESID 94 (E): HA 4.054 4.054 4.061 -0.007 RESID 94 (E): CA 59.720 59.720 60.315 -0.595 RESID 94 (E): CB 29.250 29.250 29.025 0.225 RESID 94 (E): H 8.865 8.865 8.828 0.037 RESID 95 (E): N 119.442 119.442 118.100 1.342 RESID 95 (E): HA 4.126 4.126 4.112 0.014 RESID 95 (E): CA 59.393 59.393 59.122 0.271 RESID 95 (E): CB 29.375 29.375 29.026 0.349 RESID 95 (E): H 8.572 8.572 7.915 0.657 RESID 96 (E): N 120.540 120.540 120.307 0.233 RESID 96 (E): HA 4.308 4.308 4.089 0.219 RESID 96 (E): CA 59.009 59.009 59.052 -0.043 RESID 96 (E): CB 30.142 30.142 29.698 0.444 RESID 96 (E): H 8.040 8.040 7.675 0.365 RESID 97 (L): N 119.593 119.593 122.144 -2.551 RESID 97 (L): HA 4.304 4.304 4.096 0.208 RESID 97 (L): CA 58.587 58.587 58.416 0.171 RESID 97 (L): CB 41.992 41.992 41.765 0.227 RESID 97 (L): H 8.535 8.535 8.757 -0.222 RESID 98 (S): N 115.745 115.745 115.053 0.692 RESID 98 (S): HA 4.298 4.298 4.287 0.011 RESID 98 (S): CA 62.049 62.049 62.996 -0.947 RESID 98 (S): CB 62.337 62.337 62.803 -0.466 RESID 98 (S): H 8.609 8.609 8.210 0.399 RESID 99 (D): N 121.711 121.711 122.067 -0.356 RESID 99 (D): HA 4.711 4.711 4.563 0.148 RESID 99 (D): CA 57.402 57.402 57.366 0.036 RESID 99 (D): CB 41.313 41.313 41.123 0.189 RESID 99 (D): H 7.570 7.570 7.593 -0.023 RESID 100 (L): N 118.089 118.089 119.718 -1.629 RESID 100 (L): HA 4.158 4.158 4.090 0.068 RESID 100 (L): CA 58.255 58.255 58.455 -0.200 RESID 100 (L): CB 41.445 41.445 41.040 0.405 RESID 100 (L): H 8.163 8.163 8.658 -0.495 RESID 101 (F): N 120.462 120.462 120.776 -0.314 RESID 101 (F): HA 3.677 3.677 3.871 -0.194 RESID 101 (F): CA 62.234 62.234 62.479 -0.245 RESID 101 (F): CB 39.250 39.250 39.016 0.234 RESID 101 (F): H 8.757 8.757 8.911 -0.154 RESID 102 (R): N 115.513 115.513 117.077 -1.564 RESID 102 (R): HA 3.997 3.997 3.978 0.019 RESID 102 (R): CA 59.140 59.140 59.517 -0.376 RESID 102 (R): CB 30.382 30.382 30.068 0.314 RESID 102 (R): H 7.484 7.484 7.853 -0.369 RESID 103 (M): N 114.224 114.224 114.493 -0.269 RESID 103 (M): HA 4.374 4.374 4.213 0.161 RESID 103 (M): CA 55.930 55.930 57.703 -1.773 RESID 103 (M): CB 34.125 34.125 32.283 1.842 RESID 103 (M): H 7.609 7.609 7.280 0.329 RESID 104 (F): N 115.069 115.069 119.545 -4.476 RESID 104 (F): HA 4.285 4.285 4.204 0.081 RESID 104 (F): CA 59.418 59.418 59.972 -0.554 RESID 104 (F): CB 41.679 41.679 39.121 2.558 RESID 104 (F): H 7.377 7.377 7.810 -0.433 RESID 105 (D): N 116.734 116.734 117.856 -1.122 RESID 105 (D): HA 4.435 4.435 4.991 -0.556 RESID 105 (D): CA 52.274 52.274 52.877 -0.603 RESID 105 (D): CB 38.893 38.893 39.559 -0.666 RESID 105 (D): H 7.289 7.289 7.960 -0.671 RESID 106 (K): N 124.254 124.254 125.998 -1.744 RESID 106 (K): HA 4.039 4.039 4.117 -0.078 RESID 106 (K): CA 58.295 58.295 58.716 -0.421 RESID 106 (K): CB 32.962 32.962 32.240 0.722 RESID 106 (K): H 7.504 7.504 8.130 -0.626 RESID 107 (N): N 113.629 113.629 116.611 -2.982 RESID 107 (N): HA 4.740 4.740 4.718 0.022 RESID 107 (N): CA 51.707 51.707 53.549 -1.842 RESID 107 (N): CB 36.915 36.915 38.337 -1.422 RESID 107 (N): H 8.018 8.018 8.023 -0.005 RESID 108 (A): N 121.355 121.355 119.406 1.949 RESID 108 (A): HA 4.101 4.101 4.054 0.047 RESID 108 (A): CA 54.195 54.195 53.548 0.647 RESID 108 (A): CB 17.012 17.012 16.857 0.155 RESID 108 (A): H 7.821 7.821 7.482 0.339 RESID 109 (D): N 118.373 118.373 118.574 -0.201 RESID 109 (D): HA 4.708 4.708 4.495 0.213 RESID 109 (D): CA 53.232 53.232 54.294 -1.062 RESID 109 (D): CB 40.916 40.916 41.191 -0.275 RESID 109 (D): H 8.536 8.536 8.087 0.449 RESID 110 (G): N 112.185 112.185 105.941 6.244 RESID 110 (G): CA 44.998 44.998 44.918 0.080 RESID 110 (G): H 10.403 10.403 8.971 1.432 RESID 111 (Y): N 115.630 115.630 118.446 -2.816 RESID 111 (Y): HA 5.185 5.185 5.027 0.158 RESID 111 (Y): CA 56.106 56.106 56.907 -0.801 RESID 111 (Y): CB 43.080 43.080 41.559 1.521 RESID 111 (Y): H 8.014 8.014 8.636 -0.622 RESID 112 (I): N 125.631 125.631 124.388 1.243 RESID 112 (I): HA 4.767 4.767 4.315 0.452 RESID 112 (I): CA 60.581 60.581 61.221 -0.640 RESID 112 (I): CB 38.844 38.844 37.350 1.494 RESID 112 (I): H 9.843 9.843 9.123 0.720 RESID 113 (D): N 128.285 128.285 128.638 -0.353 RESID 113 (D): HA 4.971 4.971 4.864 0.107 RESID 113 (D): CA 51.938 51.938 54.163 -2.225 RESID 113 (D): CB 42.185 42.185 42.932 -0.747 RESID 113 (D): H 9.041 9.041 9.487 -0.446 RESID 114 (L): N 118.696 118.696 122.732 -4.036 RESID 114 (L): HA 3.999 3.999 3.975 0.024 RESID 114 (L): CA 58.887 58.887 58.885 0.002 RESID 114 (L): CB 42.687 42.687 41.748 0.939 RESID 114 (L): H 8.537 8.537 7.814 0.723 RESID 115 (D): N 118.268 118.268 118.022 0.246 RESID 115 (D): HA 4.392 4.392 4.303 0.089 RESID 115 (D): CA 57.908 57.908 57.570 0.338 RESID 115 (D): CB 40.628 40.628 40.267 0.360 RESID 115 (D): H 7.923 7.923 8.917 -0.994 RESID 116 (E): N 121.343 121.343 120.378 0.965 RESID 116 (E): HA 4.012 4.012 3.994 0.018 RESID 116 (E): CA 59.192 59.192 59.480 -0.288 RESID 116 (E): CB 29.445 29.445 29.687 -0.242 RESID 116 (E): H 8.669 8.669 8.075 0.594 RESID 117 (L): N 121.233 121.233 121.536 -0.303 RESID 117 (L): HA 4.116 4.116 4.395 -0.279 RESID 117 (L): CA 58.500 58.500 58.754 -0.254 RESID 117 (L): CB 42.086 42.086 42.016 0.070 RESID 117 (L): H 8.625 8.625 8.568 0.057 RESID 118 (K): N 118.773 118.773 119.574 -0.801 RESID 118 (K): HA 3.833 3.833 4.075 -0.242 RESID 118 (K): CA 61.285 61.285 59.307 1.978 RESID 118 (K): CB 32.541 32.541 31.765 0.776 RESID 118 (K): H 8.612 8.612 8.371 0.241 RESID 119 (I): N 119.363 119.363 121.395 -2.032 RESID 119 (I): HA 3.817 3.817 4.137 -0.320 RESID 119 (I): CA 64.990 64.990 64.778 0.212 RESID 119 (I): CB 38.351 38.351 37.856 0.495 RESID 119 (I): H 8.180 8.180 8.522 -0.342 RESID 120 (M): N 119.360 119.360 120.888 -1.528 RESID 120 (M): HA 4.235 4.235 3.981 0.254 RESID 120 (M): CA 57.142 57.142 58.696 -1.554 RESID 120 (M): CB 31.809 31.809 32.171 -0.362 RESID 120 (M): H 7.516 7.516 8.418 -0.902 RESID 121 (L): N 117.913 117.913 118.898 -0.985 RESID 121 (L): HA 4.040 4.040 3.975 0.065 RESID 121 (L): CA 57.523 57.523 57.677 -0.154 RESID 121 (L): CB 41.838 41.838 41.167 0.671 RESID 121 (L): H 8.512 8.512 7.874 0.638 RESID 122 (Q): N 120.716 120.716 118.295 2.421 RESID 122 (Q): HA 4.121 4.121 3.979 0.142 RESID 122 (Q): CA 58.758 58.758 58.696 0.062 RESID 122 (Q): CB 28.098 28.098 28.698 -0.600 RESID 122 (Q): H 8.844 8.844 8.089 0.755 RESID 123 (A): N 121.242 121.242 121.513 -0.271 RESID 123 (A): HA 4.329 4.329 4.131 0.198 RESID 123 (A): CA 53.629 53.629 54.672 -1.043 RESID 123 (A): CB 18.450 18.450 18.422 0.028 RESID 123 (A): H 7.603 7.603 8.324 -0.721 RESID 124 (T): N 106.738 106.738 112.482 -5.744 RESID 124 (T): HA 4.059 4.059 4.046 0.013 RESID 124 (T): CA 64.094 64.094 64.781 -0.687 RESID 124 (T): CB 71.288 71.288 69.084 2.204 RESID 124 (T): H 7.506 7.506 7.826 -0.320 RESID 125 (G): N 108.305 108.305 108.837 -0.532 RESID 125 (G): CA 45.617 45.617 45.013 0.604 RESID 125 (G): H 7.694 7.694 7.632 0.062 RESID 126 (E): N 120.089 120.089 119.682 0.407 RESID 126 (E): HA 4.316 4.316 4.759 -0.443 RESID 126 (E): CA 55.105 55.105 53.939 1.166 RESID 126 (E): CB 31.138 31.138 31.202 -0.064 RESID 126 (E): H 7.518 7.518 7.901 -0.383 RESID 127 (T): N 119.909 119.909 116.927 2.982 RESID 127 (T): HA 4.445 4.445 4.323 0.122 RESID 127 (T): CA 63.529 63.529 62.951 0.578 RESID 127 (T): CB 68.673 68.673 68.240 0.433 RESID 127 (T): H 8.662 8.662 8.422 0.240 RESID 128 (I): N 128.706 128.706 126.943 1.763 RESID 128 (I): HA 4.659 4.659 4.396 0.263 RESID 128 (I): CA 57.681 57.681 59.960 -2.279 RESID 128 (I): CB 38.375 38.375 40.243 -1.868 RESID 128 (I): H 8.389 8.389 8.154 0.235 RESID 129 (T): N 119.843 119.843 122.606 -2.763 RESID 129 (T): CA 59.858 59.858 60.965 -1.107 RESID 129 (T): CB 72.300 72.300 71.479 0.821 RESID 129 (T): H 9.704 9.704 8.702 1.002 RESID 130 (E): N 119.739 119.739 125.175 -5.436 RESID 130 (E): HA 4.047 4.047 4.213 -0.166 RESID 130 (E): CA 59.836 59.836 57.805 2.031 RESID 130 (E): CB 29.180 29.180 28.045 1.135 RESID 130 (E): H 8.929 8.929 8.962 -0.033 RESID 131 (D): N 117.673 117.673 121.101 -3.428 RESID 131 (D): HA 4.384 4.384 4.668 -0.284 RESID 131 (D): CA 57.425 57.425 55.358 2.067 RESID 131 (D): CB 40.892 40.892 42.054 -1.162 RESID 131 (D): H 7.845 7.845 8.398 -0.553 RESID 132 (D): N 119.902 119.902 121.460 -1.558 RESID 132 (D): HA 4.231 4.231 4.392 -0.161 RESID 132 (D): CA 58.230 58.230 56.898 1.332 RESID 132 (D): CB 42.100 42.100 40.358 1.742 RESID 132 (D): H 7.591 7.591 7.817 -0.226 RESID 133 (I): N 116.627 116.627 120.760 -4.133 RESID 133 (I): HA 3.346 3.346 3.727 -0.381 RESID 133 (I): CA 65.415 65.415 64.375 1.040 RESID 133 (I): CB 38.755 38.755 36.669 2.086 RESID 133 (I): H 7.189 7.189 7.966 -0.777 RESID 134 (E): N 117.867 117.867 120.757 -2.890 RESID 134 (E): HA 3.902 3.902 3.969 -0.067 RESID 134 (E): CA 59.605 59.605 59.671 -0.066 RESID 134 (E): CB 30.123 30.123 28.971 1.152 RESID 134 (E): H 8.163 8.163 8.498 -0.335 RESID 135 (E): N 116.298 116.298 120.506 -4.208 RESID 135 (E): HA 4.238 4.238 4.145 0.093 RESID 135 (E): CA 58.870 58.870 59.023 -0.153 RESID 135 (E): CB 29.378 29.378 29.520 -0.142 RESID 135 (E): H 8.462 8.462 7.830 0.632 RESID 136 (L): N 121.022 121.022 121.465 -0.443 RESID 136 (L): HA 4.269 4.269 4.129 0.140 RESID 136 (L): CA 58.502 58.502 57.824 0.678 RESID 136 (L): CB 41.826 41.826 42.125 -0.299 RESID 136 (L): H 8.130 8.130 8.608 -0.478 RESID 137 (M): N 118.027 118.027 117.904 0.123 RESID 137 (M): HA 4.318 4.318 3.797 0.521 RESID 137 (M): CA 57.731 57.731 59.333 -1.601 RESID 137 (M): CB 30.559 30.559 32.217 -1.657 RESID 137 (M): H 8.200 8.200 8.846 -0.646 RESID 138 (K): N 117.427 117.427 117.028 0.399 RESID 138 (K): HA 4.071 4.071 4.015 0.056 RESID 138 (K): CA 59.012 59.012 58.658 0.354 RESID 138 (K): CB 32.597 32.597 31.399 1.198 RESID 138 (K): H 8.073 8.073 7.619 0.454 RESID 139 (D): N 117.380 117.380 118.287 -0.907 RESID 139 (D): HA 4.388 4.388 4.489 -0.101 RESID 139 (D): CA 56.793 56.793 57.347 -0.554 RESID 139 (D): CB 43.444 43.444 40.950 2.494 RESID 139 (D): H 7.676 7.676 7.779 -0.103 RESID 140 (G): N 101.692 101.692 105.845 -4.153 RESID 140 (G): CA 46.323 46.323 45.376 0.947 RESID 140 (G): H 7.878 7.878 7.227 0.651 RESID 141 (D): N 120.540 120.540 123.077 -2.537 RESID 141 (D): HA 4.592 4.592 4.980 -0.388 RESID 141 (D): CA 53.303 53.303 52.502 0.801 RESID 141 (D): CB 39.524 39.524 39.784 -0.260 RESID 141 (D): H 8.545 8.545 8.505 0.040 RESID 142 (K): N 125.906 125.906 125.601 0.305 RESID 142 (K): HA 4.177 4.177 4.076 0.101 RESID 142 (K): CA 57.788 57.788 58.454 -0.666 RESID 142 (K): CB 33.043 33.043 32.125 0.918 RESID 142 (K): H 7.794 7.794 8.094 -0.300 RESID 143 (N): N 113.688 113.688 115.579 -1.891 RESID 143 (N): HA 4.820 4.820 4.686 0.134 RESID 143 (N): CA 51.678 51.678 52.806 -1.128 RESID 143 (N): CB 37.159 37.159 38.894 -1.735 RESID 143 (N): H 8.120 8.120 7.940 0.180 RESID 144 (N): N 115.756 115.756 115.323 0.433 RESID 144 (N): HA 4.507 4.507 4.551 -0.044 RESID 144 (N): CA 55.071 55.071 54.195 0.876 RESID 144 (N): CB 38.019 38.019 37.373 0.646 RESID 144 (N): H 7.734 7.734 7.885 -0.151 RESID 145 (D): N 118.420 118.420 113.922 4.498 RESID 145 (D): HA 4.726 4.726 4.511 0.215 RESID 145 (D): CA 52.984 52.984 53.721 -0.737 RESID 145 (D): CB 40.965 40.965 41.038 -0.073 RESID 145 (D): H 8.691 8.691 8.152 0.539 RESID 146 (G): N 112.933 112.933 107.743 5.190 RESID 146 (G): CA 45.766 45.766 45.294 0.472 RESID 146 (G): H 10.308 10.308 9.129 1.179 RESID 147 (R): N 115.573 115.573 117.285 -1.712 RESID 147 (R): HA 4.925 4.925 4.813 0.112 RESID 147 (R): CA 53.951 53.951 54.510 -0.559 RESID 147 (R): CB 34.378 34.378 33.461 0.917 RESID 147 (R): H 7.695 7.695 8.287 -0.592 RESID 148 (I): N 126.115 126.115 120.488 5.627 RESID 148 (I): HA 5.076 5.076 4.575 0.501 RESID 148 (I): CA 60.559 60.559 58.185 2.374 RESID 148 (I): CB 39.997 39.997 37.927 2.070 RESID 148 (I): H 9.437 9.437 9.087 0.350 RESID 149 (D): N 129.275 129.275 128.647 0.628 RESID 149 (D): HA 5.183 5.183 5.038 0.145 RESID 149 (D): CA 52.504 52.504 53.608 -1.104 RESID 149 (D): CB 41.901 41.901 43.572 -1.671 RESID 149 (D): H 9.393 9.393 9.064 0.329 RESID 150 (Y): N 118.691 118.691 122.480 -3.789 RESID 150 (Y): CA 62.189 62.189 62.356 -0.168 RESID 150 (Y): CB 38.089 38.089 38.209 -0.120 RESID 150 (Y): H 8.447 8.447 9.009 -0.562 RESID 151 (D): N 118.110 118.110 118.051 0.059 RESID 151 (D): HA 4.085 4.085 4.312 -0.227 RESID 151 (D): CA 57.946 57.946 58.694 -0.748 RESID 151 (D): CB 40.624 40.624 40.680 -0.056 RESID 151 (D): H 7.751 7.751 8.909 -1.158 RESID 152 (E): N 120.442 120.442 119.972 0.470 RESID 152 (E): HA 4.044 4.044 4.035 0.009 RESID 152 (E): CA 58.684 58.684 59.158 -0.474 RESID 152 (E): CB 29.709 29.709 29.683 0.026 RESID 152 (E): H 8.886 8.886 8.256 0.630 RESID 153 (F): N 125.249 125.249 121.090 4.159 RESID 153 (F): HA 4.020 4.020 4.322 -0.302 RESID 153 (F): CA 61.706 61.706 61.723 -0.017 RESID 153 (F): CB 39.778 39.778 39.454 0.324 RESID 153 (F): H 9.317 9.317 8.803 0.514 RESID 154 (L): N 117.540 117.540 120.695 -3.155 RESID 154 (L): HA 3.672 3.672 3.871 -0.199 RESID 154 (L): CA 58.093 58.093 58.434 -0.341 RESID 154 (L): CB 41.488 41.488 41.768 -0.280 RESID 154 (L): H 7.865 7.865 8.354 -0.489 RESID 155 (E): N 116.250 116.250 118.047 -1.797 RESID 155 (E): HA 4.074 4.074 4.009 0.065 RESID 155 (E): CA 58.622 58.622 58.603 0.019 RESID 155 (E): CB 29.820 29.820 29.282 0.538 RESID 155 (E): H 6.918 6.918 7.661 -0.743 RESID 156 (F): N 122.258 122.258 123.473 -1.215 RESID 156 (F): HA 4.599 4.599 4.106 0.493 RESID 156 (F): CA 58.937 58.937 60.646 -1.709 RESID 156 (F): CB 40.804 40.804 39.263 1.541 RESID 156 (F): H 8.613 8.613 7.899 0.714 RESID 157 (M): N 111.726 111.726 113.491 -1.765 RESID 157 (M): HA 4.350 4.350 3.769 0.581 RESID 157 (M): CA 52.981 52.981 57.138 -4.157 RESID 157 (M): CB 32.414 32.414 32.159 0.255 RESID 157 (M): H 7.472 7.472 7.973 -0.501 RESID 158 (K): N 123.754 123.754 122.469 1.285 RESID 158 (K): HA 4.006 4.006 3.839 0.167 RESID 158 (K): CA 58.607 58.607 57.806 0.801 RESID 158 (K): CB 32.188 32.188 31.276 0.912 RESID 158 (K): H 7.152 7.152 7.410 -0.258 RESID 159 (G): N 112.975 112.975 113.776 -0.801 RESID 159 (G): CA 45.495 45.495 45.819 -0.324 RESID 159 (G): H 8.862 8.862 8.160 0.702 RESID 160 (V): N 121.510 121.510 121.267 0.243 RESID 160 (V): HA 3.784 3.784 4.002 -0.218 RESID 160 (V): CA 63.251 63.251 64.222 -0.971 RESID 160 (V): CB 31.976 31.976 32.303 -0.327 RESID 160 (V): H 7.413 7.413 7.760 -0.347 N HA C CA CB H RESID 92 (K): -0.040 -0.178 ----- 0.360 -1.053 1.001 RESID 93 (S): -3.930 0.004 ----- -3.460 1.464 -0.285 RESID 94 (E): 1.192 -0.007 ----- -0.595 0.225 0.037 RESID 95 (E): 1.342 0.014 ----- 0.271 0.349 0.657 RESID 96 (E): 0.233 0.219 ----- -0.043 0.444 0.365 RESID 97 (L): -2.551 0.208 ----- 0.171 0.227 -0.222 RESID 98 (S): 0.692 0.011 ----- -0.947 -0.466 0.399 RESID 99 (D): -0.356 0.148 ----- 0.036 0.189 -0.023 RESID 100 (L): -1.629 0.068 ----- -0.200 0.405 -0.495 RESID 101 (F): -0.314 -0.194 ----- -0.245 0.234 -0.154 RESID 102 (R): -1.564 0.019 ----- -0.376 0.314 -0.369 RESID 103 (M): -0.269 0.161 ----- -1.773 1.842 0.329 RESID 104 (F): -4.476 0.081 ----- -0.554 2.558 -0.433 RESID 105 (D): -1.122 -0.556 ----- -0.603 -0.666 -0.671 RESID 106 (K): -1.744 -0.078 ----- -0.421 0.722 -0.626 RESID 107 (N): -2.982 0.022 ----- -1.842 -1.422 -0.005 RESID 108 (A): 1.949 0.047 ----- 0.647 0.155 0.339 RESID 109 (D): -0.201 0.213 ----- -1.062 -0.275 0.449 RESID 110 (G): 6.244 ----- ----- 0.080 ----- 1.432 RESID 111 (Y): -2.816 0.158 ----- -0.801 1.521 -0.622 RESID 112 (I): 1.243 0.452 ----- -0.640 1.494 0.720 RESID 113 (D): -0.353 0.107 ----- -2.225 -0.747 -0.446 RESID 114 (L): -4.036 0.024 ----- 0.002 0.939 0.723 RESID 115 (D): 0.246 0.089 ----- 0.338 0.360 -0.994 RESID 116 (E): 0.965 0.018 ----- -0.288 -0.242 0.594 RESID 117 (L): -0.303 -0.279 ----- -0.254 0.070 0.057 RESID 118 (K): -0.801 -0.242 ----- 1.978 0.776 0.241 RESID 119 (I): -2.032 -0.320 ----- 0.212 0.495 -0.342 RESID 120 (M): -1.528 0.254 ----- -1.554 -0.362 -0.902 RESID 121 (L): -0.985 0.065 ----- -0.154 0.671 0.638 RESID 122 (Q): 2.421 0.142 ----- 0.062 -0.600 0.755 RESID 123 (A): -0.271 0.198 ----- -1.043 0.028 -0.721 RESID 124 (T): -5.744 0.013 ----- -0.687 2.204 -0.320 RESID 125 (G): -0.532 ----- ----- 0.604 ----- 0.062 RESID 126 (E): 0.407 -0.443 ----- 1.166 -0.064 -0.383 RESID 127 (T): 2.982 0.122 ----- 0.578 0.433 0.240 RESID 128 (I): 1.763 0.263 ----- -2.279 -1.868 0.235 RESID 129 (T): -2.763 ----- ----- -1.107 0.821 1.002 RESID 130 (E): -5.436 -0.166 ----- 2.031 1.135 -0.033 RESID 131 (D): -3.428 -0.284 ----- 2.067 -1.162 -0.553 RESID 132 (D): -1.558 -0.161 ----- 1.332 1.742 -0.226 RESID 133 (I): -4.133 -0.381 ----- 1.040 2.086 -0.777 RESID 134 (E): -2.890 -0.067 ----- -0.066 1.152 -0.335 RESID 135 (E): -4.208 0.093 ----- -0.153 -0.142 0.632 RESID 136 (L): -0.443 0.140 ----- 0.678 -0.299 -0.478 RESID 137 (M): 0.123 0.521 ----- -1.601 -1.657 -0.646 RESID 138 (K): 0.399 0.056 ----- 0.354 1.198 0.454 RESID 139 (D): -0.907 -0.101 ----- -0.554 2.494 -0.103 RESID 140 (G): -4.153 ----- ----- 0.947 ----- 0.651 RESID 141 (D): -2.537 -0.388 ----- 0.801 -0.260 0.040 RESID 142 (K): 0.305 0.101 ----- -0.666 0.918 -0.300 RESID 143 (N): -1.891 0.134 ----- -1.128 -1.735 0.180 RESID 144 (N): 0.433 -0.044 ----- 0.876 0.646 -0.151 RESID 145 (D): 4.498 0.215 ----- -0.737 -0.073 0.539 RESID 146 (G): 5.190 ----- ----- 0.472 ----- 1.179 RESID 147 (R): -1.712 0.112 ----- -0.559 0.917 -0.592 RESID 148 (I): 5.627 0.501 ----- 2.374 2.070 0.350 RESID 149 (D): 0.628 0.145 ----- -1.104 -1.671 0.329 RESID 150 (Y): -3.789 ----- ----- -0.168 -0.120 -0.562 RESID 151 (D): 0.059 -0.227 ----- -0.748 -0.056 -1.158 RESID 152 (E): 0.470 0.009 ----- -0.474 0.026 0.630 RESID 153 (F): 4.159 -0.302 ----- -0.017 0.324 0.514 RESID 154 (L): -3.155 -0.199 ----- -0.341 -0.280 -0.489 RESID 155 (E): -1.797 0.065 ----- 0.019 0.538 -0.743 RESID 156 (F): -1.215 0.493 ----- -1.709 1.541 0.714 RESID 157 (M): -1.765 0.581 ----- -4.157 0.255 -0.501 RESID 158 (K): 1.285 0.167 ----- 0.801 0.912 -0.258 RESID 159 (G): -0.801 ----- ----- -0.324 ----- 0.702 RESID 160 (V): 0.243 -0.218 ----- -0.971 -0.327 -0.347 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 69 Average Difference: 0.639 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 73 Average Difference: -0.042 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 70 Average Difference: 0.270 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 64 Average Difference: -0.334 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 69 Average Difference: -0.013 +/- 0.573 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.390 -0.614 RESID 92 (K): N 120.954 120.954 123.040 -2.086 RESID 92 (K): HA 4.449 4.449 4.441 0.008 RESID 92 (K): CA 56.029 56.029 55.194 0.835 RESID 92 (K): CB 33.625 33.625 32.457 1.168 RESID 92 (K): H 8.563 8.563 7.997 0.566 RESID 93 (S): N 117.474 117.474 123.796 -6.322 RESID 93 (S): HA 4.479 4.479 4.208 0.271 RESID 93 (S): CA 58.220 58.220 61.666 -3.446 RESID 93 (S): CB 64.723 64.723 63.118 1.605 RESID 93 (S): H 8.800 8.800 8.939 -0.139 RESID 94 (E): N 122.076 122.076 120.511 1.565 RESID 94 (E): HA 4.054 4.054 3.969 0.085 RESID 94 (E): CA 59.720 59.720 59.952 -0.232 RESID 94 (E): CB 29.250 29.250 29.339 -0.089 RESID 94 (E): H 8.865 8.865 8.832 0.033 RESID 95 (E): N 119.442 119.442 118.455 0.987 RESID 95 (E): HA 4.126 4.126 4.174 -0.048 RESID 95 (E): CA 59.393 59.393 59.233 0.160 RESID 95 (E): CB 29.375 29.375 29.449 -0.074 RESID 95 (E): H 8.572 8.572 8.070 0.502 RESID 96 (E): N 120.540 120.540 120.444 0.096 RESID 96 (E): HA 4.308 4.308 4.065 0.243 RESID 96 (E): CA 59.009 59.009 58.977 0.032 RESID 96 (E): CB 30.142 30.142 29.704 0.438 RESID 96 (E): H 8.040 8.040 7.569 0.471 RESID 97 (L): N 119.593 119.593 121.540 -1.947 RESID 97 (L): HA 4.304 4.304 4.096 0.208 RESID 97 (L): CA 58.587 58.587 59.247 -0.660 RESID 97 (L): CB 41.992 41.992 41.803 0.189 RESID 97 (L): H 8.535 8.535 8.788 -0.253 RESID 98 (S): N 115.745 115.745 114.057 1.688 RESID 98 (S): HA 4.298 4.298 4.516 -0.218 RESID 98 (S): CA 62.049 62.049 62.531 -0.481 RESID 98 (S): CB 62.337 62.337 62.171 0.166 RESID 98 (S): H 8.609 8.609 7.936 0.673 RESID 99 (D): N 121.711 121.711 122.697 -0.986 RESID 99 (D): HA 4.711 4.711 4.511 0.200 RESID 99 (D): CA 57.402 57.402 57.219 0.183 RESID 99 (D): CB 41.313 41.313 41.124 0.188 RESID 99 (D): H 7.570 7.570 7.513 0.057 RESID 100 (L): N 118.089 118.089 120.281 -2.192 RESID 100 (L): HA 4.158 4.158 3.971 0.187 RESID 100 (L): CA 58.255 58.255 57.779 0.476 RESID 100 (L): CB 41.445 41.445 41.981 -0.536 RESID 100 (L): H 8.163 8.163 8.603 -0.440 RESID 101 (F): N 120.462 120.462 119.588 0.874 RESID 101 (F): HA 3.677 3.677 3.782 -0.105 RESID 101 (F): CA 62.234 62.234 61.681 0.554 RESID 101 (F): CB 39.250 39.250 39.043 0.207 RESID 101 (F): H 8.757 8.757 8.821 -0.064 RESID 102 (R): N 115.513 115.513 119.450 -3.937 RESID 102 (R): HA 3.997 3.997 3.907 0.090 RESID 102 (R): CA 59.140 59.140 59.226 -0.086 RESID 102 (R): CB 30.382 30.382 30.285 0.097 RESID 102 (R): H 7.484 7.484 7.811 -0.327 RESID 103 (M): N 114.224 114.224 115.593 -1.369 RESID 103 (M): HA 4.374 4.374 4.229 0.145 RESID 103 (M): CA 55.930 55.930 58.016 -2.086 RESID 103 (M): CB 34.125 34.125 32.551 1.574 RESID 103 (M): H 7.609 7.609 7.426 0.183 RESID 104 (F): N 115.069 115.069 118.309 -3.240 RESID 104 (F): HA 4.285 4.285 4.196 0.089 RESID 104 (F): CA 59.418 59.418 60.475 -1.057 RESID 104 (F): CB 41.679 41.679 38.716 2.963 RESID 104 (F): H 7.377 7.377 7.293 0.084 RESID 105 (D): N 116.734 116.734 117.439 -0.705 RESID 105 (D): HA 4.435 4.435 4.694 -0.259 RESID 105 (D): CA 52.274 52.274 53.541 -1.267 RESID 105 (D): CB 38.893 38.893 40.910 -2.018 RESID 105 (D): H 7.289 7.289 7.297 -0.008 RESID 106 (K): N 124.254 124.254 127.034 -2.780 RESID 106 (K): HA 4.039 4.039 4.144 -0.105 RESID 106 (K): CA 58.295 58.295 58.520 -0.226 RESID 106 (K): CB 32.962 32.962 32.243 0.719 RESID 106 (K): H 7.504 7.504 8.318 -0.814 RESID 107 (N): N 113.629 113.629 116.423 -2.794 RESID 107 (N): HA 4.740 4.740 4.751 -0.011 RESID 107 (N): CA 51.707 51.707 52.738 -1.031 RESID 107 (N): CB 36.915 36.915 38.208 -1.293 RESID 107 (N): H 8.018 8.018 7.916 0.102 RESID 108 (A): N 121.355 121.355 119.760 1.595 RESID 108 (A): HA 4.101 4.101 3.913 0.188 RESID 108 (A): CA 54.195 54.195 53.434 0.761 RESID 108 (A): CB 17.012 17.012 17.235 -0.223 RESID 108 (A): H 7.821 7.821 7.512 0.309 RESID 109 (D): N 118.373 118.373 116.165 2.208 RESID 109 (D): HA 4.708 4.708 4.444 0.264 RESID 109 (D): CA 53.232 53.232 54.840 -1.608 RESID 109 (D): CB 40.916 40.916 41.395 -0.479 RESID 109 (D): H 8.536 8.536 7.939 0.597 RESID 110 (G): N 112.185 112.185 106.305 5.880 RESID 110 (G): CA 44.998 44.998 44.936 0.062 RESID 110 (G): H 10.403 10.403 8.881 1.522 RESID 111 (Y): N 115.630 115.630 117.812 -2.182 RESID 111 (Y): HA 5.185 5.185 4.971 0.214 RESID 111 (Y): CA 56.106 56.106 56.687 -0.581 RESID 111 (Y): CB 43.080 43.080 40.833 2.247 RESID 111 (Y): H 8.014 8.014 8.544 -0.530 RESID 112 (I): N 125.631 125.631 123.959 1.672 RESID 112 (I): HA 4.767 4.767 4.463 0.304 RESID 112 (I): CA 60.581 60.581 59.070 1.511 RESID 112 (I): CB 38.844 38.844 35.836 3.008 RESID 112 (I): H 9.843 9.843 9.402 0.441 RESID 113 (D): N 128.285 128.285 128.251 0.034 RESID 113 (D): HA 4.971 4.971 4.840 0.131 RESID 113 (D): CA 51.938 51.938 54.474 -2.536 RESID 113 (D): CB 42.185 42.185 42.866 -0.681 RESID 113 (D): H 9.041 9.041 9.277 -0.236 RESID 114 (L): N 118.696 118.696 123.739 -5.043 RESID 114 (L): HA 3.999 3.999 3.935 0.064 RESID 114 (L): CA 58.887 58.887 59.001 -0.113 RESID 114 (L): CB 42.687 42.687 42.125 0.562 RESID 114 (L): H 8.537 8.537 8.911 -0.374 RESID 115 (D): N 118.268 118.268 117.350 0.918 RESID 115 (D): HA 4.392 4.392 4.286 0.106 RESID 115 (D): CA 57.908 57.908 58.000 -0.092 RESID 115 (D): CB 40.628 40.628 40.409 0.219 RESID 115 (D): H 7.923 7.923 8.681 -0.758 RESID 116 (E): N 121.343 121.343 119.520 1.823 RESID 116 (E): HA 4.012 4.012 4.017 -0.005 RESID 116 (E): CA 59.192 59.192 59.397 -0.205 RESID 116 (E): CB 29.445 29.445 29.618 -0.173 RESID 116 (E): H 8.669 8.669 7.456 1.213 RESID 117 (L): N 121.233 121.233 120.341 0.892 RESID 117 (L): HA 4.116 4.116 4.000 0.116 RESID 117 (L): CA 58.500 58.500 58.049 0.451 RESID 117 (L): CB 42.086 42.086 41.474 0.612 RESID 117 (L): H 8.625 8.625 8.471 0.154 RESID 118 (K): N 118.773 118.773 120.869 -2.096 RESID 118 (K): HA 3.833 3.833 3.979 -0.146 RESID 118 (K): CA 61.285 61.285 59.835 1.450 RESID 118 (K): CB 32.541 32.541 32.478 0.063 RESID 118 (K): H 8.612 8.612 8.355 0.257 RESID 119 (I): N 119.363 119.363 119.685 -0.322 RESID 119 (I): HA 3.817 3.817 3.987 -0.170 RESID 119 (I): CA 64.990 64.990 65.036 -0.046 RESID 119 (I): CB 38.351 38.351 38.001 0.351 RESID 119 (I): H 8.180 8.180 8.487 -0.307 RESID 120 (M): N 119.360 119.360 118.620 0.740 RESID 120 (M): HA 4.235 4.235 4.092 0.143 RESID 120 (M): CA 57.142 57.142 59.770 -2.628 RESID 120 (M): CB 31.809 31.809 32.664 -0.855 RESID 120 (M): H 7.516 7.516 7.900 -0.384 RESID 121 (L): N 117.913 117.913 120.439 -2.526 RESID 121 (L): HA 4.040 4.040 3.938 0.102 RESID 121 (L): CA 57.523 57.523 57.891 -0.368 RESID 121 (L): CB 41.838 41.838 41.035 0.803 RESID 121 (L): H 8.512 8.512 8.668 -0.156 RESID 122 (Q): N 120.716 120.716 118.009 2.707 RESID 122 (Q): HA 4.121 4.121 3.980 0.141 RESID 122 (Q): CA 58.758 58.758 58.802 -0.044 RESID 122 (Q): CB 28.098 28.098 28.536 -0.438 RESID 122 (Q): H 8.844 8.844 8.584 0.260 RESID 123 (A): N 121.242 121.242 121.323 -0.081 RESID 123 (A): HA 4.329 4.329 4.272 0.057 RESID 123 (A): CA 53.629 53.629 54.265 -0.636 RESID 123 (A): CB 18.450 18.450 18.894 -0.444 RESID 123 (A): H 7.603 7.603 7.638 -0.035 RESID 124 (T): N 106.738 106.738 112.951 -6.213 RESID 124 (T): HA 4.059 4.059 4.133 -0.074 RESID 124 (T): CA 64.094 64.094 64.804 -0.710 RESID 124 (T): CB 71.288 71.288 69.319 1.969 RESID 124 (T): H 7.506 7.506 8.278 -0.772 RESID 125 (G): N 108.305 108.305 109.074 -0.769 RESID 125 (G): CA 45.617 45.617 44.861 0.756 RESID 125 (G): H 7.694 7.694 8.205 -0.511 RESID 126 (E): N 120.089 120.089 119.774 0.315 RESID 126 (E): HA 4.316 4.316 4.645 -0.329 RESID 126 (E): CA 55.105 55.105 54.228 0.877 RESID 126 (E): CB 31.138 31.138 31.127 0.011 RESID 126 (E): H 7.518 7.518 8.219 -0.701 RESID 127 (T): N 119.909 119.909 116.275 3.634 RESID 127 (T): HA 4.445 4.445 4.252 0.193 RESID 127 (T): CA 63.529 63.529 62.865 0.664 RESID 127 (T): CB 68.673 68.673 68.651 0.022 RESID 127 (T): H 8.662 8.662 8.459 0.203 RESID 128 (I): N 128.706 128.706 122.687 6.019 RESID 128 (I): HA 4.659 4.659 3.988 0.671 RESID 128 (I): CA 57.681 57.681 61.467 -3.786 RESID 128 (I): CB 38.375 38.375 36.971 1.404 RESID 128 (I): H 8.389 8.389 8.462 -0.073 RESID 129 (T): N 119.843 119.843 115.999 3.844 RESID 129 (T): CA 59.858 59.858 62.729 -2.871 RESID 129 (T): CB 72.300 72.300 68.351 3.949 RESID 129 (T): H 9.704 9.704 7.798 1.906 RESID 130 (E): N 119.739 119.739 125.826 -6.087 RESID 130 (E): HA 4.047 4.047 3.853 0.194 RESID 130 (E): CA 59.836 59.836 60.163 -0.327 RESID 130 (E): CB 29.180 29.180 29.362 -0.182 RESID 130 (E): H 8.929 8.929 9.019 -0.090 RESID 131 (D): N 117.673 117.673 116.653 1.020 RESID 131 (D): HA 4.384 4.384 4.551 -0.167 RESID 131 (D): CA 57.425 57.425 57.164 0.261 RESID 131 (D): CB 40.892 40.892 39.816 1.077 RESID 131 (D): H 7.845 7.845 8.721 -0.876 RESID 132 (D): N 119.902 119.902 120.662 -0.760 RESID 132 (D): HA 4.231 4.231 4.462 -0.231 RESID 132 (D): CA 58.230 58.230 56.749 1.481 RESID 132 (D): CB 42.100 42.100 41.179 0.921 RESID 132 (D): H 7.591 7.591 7.622 -0.031 RESID 133 (I): N 116.627 116.627 119.967 -3.340 RESID 133 (I): HA 3.346 3.346 3.660 -0.314 RESID 133 (I): CA 65.415 65.415 65.241 0.174 RESID 133 (I): CB 38.755 38.755 37.976 0.779 RESID 133 (I): H 7.189 7.189 7.718 -0.529 RESID 134 (E): N 117.867 117.867 118.853 -0.986 RESID 134 (E): HA 3.902 3.902 3.953 -0.051 RESID 134 (E): CA 59.605 59.605 59.694 -0.089 RESID 134 (E): CB 30.123 30.123 28.780 1.343 RESID 134 (E): H 8.163 8.163 9.053 -0.890 RESID 135 (E): N 116.298 116.298 120.806 -4.508 RESID 135 (E): HA 4.238 4.238 4.125 0.113 RESID 135 (E): CA 58.870 58.870 59.347 -0.477 RESID 135 (E): CB 29.378 29.378 29.088 0.290 RESID 135 (E): H 8.462 8.462 7.679 0.783 RESID 136 (L): N 121.022 121.022 119.735 1.287 RESID 136 (L): HA 4.269 4.269 4.207 0.062 RESID 136 (L): CA 58.502 58.502 58.214 0.288 RESID 136 (L): CB 41.826 41.826 41.262 0.564 RESID 136 (L): H 8.130 8.130 7.403 0.727 RESID 137 (M): N 118.027 118.027 120.256 -2.229 RESID 137 (M): HA 4.318 4.318 3.870 0.448 RESID 137 (M): CA 57.731 57.731 59.898 -2.167 RESID 137 (M): CB 30.559 30.559 32.288 -1.729 RESID 137 (M): H 8.200 8.200 8.576 -0.376 RESID 138 (K): N 117.427 117.427 118.787 -1.360 RESID 138 (K): HA 4.071 4.071 3.955 0.116 RESID 138 (K): CA 59.012 59.012 60.227 -1.215 RESID 138 (K): CB 32.597 32.597 32.084 0.513 RESID 138 (K): H 8.073 8.073 8.379 -0.306 RESID 139 (D): N 117.380 117.380 118.103 -0.723 RESID 139 (D): HA 4.388 4.388 4.481 -0.093 RESID 139 (D): CA 56.793 56.793 56.884 -0.091 RESID 139 (D): CB 43.444 43.444 41.210 2.234 RESID 139 (D): H 7.676 7.676 7.912 -0.236 RESID 140 (G): N 101.692 101.692 107.272 -5.580 RESID 140 (G): CA 46.323 46.323 45.989 0.334 RESID 140 (G): H 7.878 7.878 8.352 -0.474 RESID 141 (D): N 120.540 120.540 121.395 -0.855 RESID 141 (D): HA 4.592 4.592 5.008 -0.416 RESID 141 (D): CA 53.303 53.303 53.672 -0.369 RESID 141 (D): CB 39.524 39.524 40.843 -1.319 RESID 141 (D): H 8.545 8.545 8.332 0.213 RESID 142 (K): N 125.906 125.906 126.059 -0.153 RESID 142 (K): HA 4.177 4.177 4.300 -0.123 RESID 142 (K): CA 57.788 57.788 57.334 0.454 RESID 142 (K): CB 33.043 33.043 32.456 0.586 RESID 142 (K): H 7.794 7.794 8.405 -0.611 RESID 143 (N): N 113.688 113.688 117.530 -3.842 RESID 143 (N): HA 4.820 4.820 4.643 0.177 RESID 143 (N): CA 51.678 51.678 52.849 -1.171 RESID 143 (N): CB 37.159 37.159 38.572 -1.413 RESID 143 (N): H 8.120 8.120 8.442 -0.322 RESID 144 (N): N 115.756 115.756 114.084 1.672 RESID 144 (N): HA 4.507 4.507 4.501 0.006 RESID 144 (N): CA 55.071 55.071 54.195 0.876 RESID 144 (N): CB 38.019 38.019 37.291 0.728 RESID 144 (N): H 7.734 7.734 8.340 -0.606 RESID 145 (D): N 118.420 118.420 115.694 2.726 RESID 145 (D): HA 4.726 4.726 4.635 0.091 RESID 145 (D): CA 52.984 52.984 53.240 -0.256 RESID 145 (D): CB 40.965 40.965 40.696 0.269 RESID 145 (D): H 8.691 8.691 8.484 0.207 RESID 146 (G): N 112.933 112.933 109.447 3.486 RESID 146 (G): CA 45.766 45.766 45.758 0.007 RESID 146 (G): H 10.308 10.308 8.837 1.471 RESID 147 (R): N 115.573 115.573 117.326 -1.753 RESID 147 (R): HA 4.925 4.925 4.761 0.164 RESID 147 (R): CA 53.951 53.951 54.611 -0.660 RESID 147 (R): CB 34.378 34.378 34.050 0.328 RESID 147 (R): H 7.695 7.695 7.908 -0.213 RESID 148 (I): N 126.115 126.115 124.393 1.722 RESID 148 (I): HA 5.076 5.076 4.786 0.290 RESID 148 (I): CA 60.559 60.559 58.597 1.962 RESID 148 (I): CB 39.997 39.997 36.385 3.612 RESID 148 (I): H 9.437 9.437 8.898 0.539 RESID 149 (D): N 129.275 129.275 128.500 0.775 RESID 149 (D): HA 5.183 5.183 5.277 -0.094 RESID 149 (D): CA 52.504 52.504 52.429 0.075 RESID 149 (D): CB 41.901 41.901 42.450 -0.549 RESID 149 (D): H 9.393 9.393 9.022 0.371 RESID 150 (Y): N 118.691 118.691 120.641 -1.950 RESID 150 (Y): CA 62.189 62.189 63.318 -1.129 RESID 150 (Y): CB 38.089 38.089 38.161 -0.072 RESID 150 (Y): H 8.447 8.447 8.908 -0.461 RESID 151 (D): N 118.110 118.110 116.612 1.498 RESID 151 (D): HA 4.085 4.085 4.365 -0.280 RESID 151 (D): CA 57.946 57.946 57.820 0.126 RESID 151 (D): CB 40.624 40.624 39.972 0.652 RESID 151 (D): H 7.751 7.751 8.882 -1.131 RESID 152 (E): N 120.442 120.442 120.803 -0.361 RESID 152 (E): HA 4.044 4.044 4.091 -0.047 RESID 152 (E): CA 58.684 58.684 59.017 -0.333 RESID 152 (E): CB 29.709 29.709 29.599 0.109 RESID 152 (E): H 8.886 8.886 8.203 0.683 RESID 153 (F): N 125.249 125.249 121.571 3.678 RESID 153 (F): HA 4.020 4.020 4.226 -0.206 RESID 153 (F): CA 61.706 61.706 61.621 0.085 RESID 153 (F): CB 39.778 39.778 39.424 0.354 RESID 153 (F): H 9.317 9.317 8.830 0.487 RESID 154 (L): N 117.540 117.540 120.632 -3.092 RESID 154 (L): HA 3.672 3.672 3.936 -0.264 RESID 154 (L): CA 58.093 58.093 57.958 0.135 RESID 154 (L): CB 41.488 41.488 41.681 -0.193 RESID 154 (L): H 7.865 7.865 8.196 -0.331 RESID 155 (E): N 116.250 116.250 118.658 -2.408 RESID 155 (E): HA 4.074 4.074 3.975 0.099 RESID 155 (E): CA 58.622 58.622 58.575 0.047 RESID 155 (E): CB 29.820 29.820 29.235 0.584 RESID 155 (E): H 6.918 6.918 7.605 -0.687 RESID 156 (F): N 122.258 122.258 123.094 -0.836 RESID 156 (F): HA 4.599 4.599 4.052 0.547 RESID 156 (F): CA 58.937 58.937 61.279 -2.341 RESID 156 (F): CB 40.804 40.804 39.406 1.398 RESID 156 (F): H 8.613 8.613 8.424 0.189 RESID 157 (M): N 111.726 111.726 117.662 -5.936 RESID 157 (M): HA 4.350 4.350 3.708 0.642 RESID 157 (M): CA 52.981 52.981 58.580 -5.599 RESID 157 (M): CB 32.414 32.414 31.787 0.627 RESID 157 (M): H 7.472 7.472 8.658 -1.186 RESID 158 (K): N 123.754 123.754 119.983 3.771 RESID 158 (K): HA 4.006 4.006 4.021 -0.015 RESID 158 (K): CA 58.607 58.607 58.055 0.552 RESID 158 (K): CB 32.188 32.188 31.669 0.519 RESID 158 (K): H 7.152 7.152 7.546 -0.394 RESID 159 (G): N 112.975 112.975 106.366 6.609 RESID 159 (G): CA 45.495 45.495 45.745 -0.250 RESID 159 (G): H 8.862 8.862 7.531 1.331 RESID 160 (V): N 121.510 121.510 120.311 1.199 RESID 160 (V): HA 3.784 3.784 4.082 -0.298 RESID 160 (V): CA 63.251 63.251 60.678 2.573 RESID 160 (V): CB 31.976 31.976 32.830 -0.854 RESID 160 (V): H 7.413 7.413 7.055 0.358 N HA C CA CB H RESID 92 (K): -2.086 0.008 ----- 0.835 1.168 0.566 RESID 93 (S): -6.322 0.271 ----- -3.446 1.605 -0.139 RESID 94 (E): 1.565 0.085 ----- -0.232 -0.089 0.033 RESID 95 (E): 0.987 -0.048 ----- 0.160 -0.074 0.502 RESID 96 (E): 0.096 0.243 ----- 0.032 0.438 0.471 RESID 97 (L): -1.947 0.208 ----- -0.660 0.189 -0.253 RESID 98 (S): 1.688 -0.218 ----- -0.481 0.166 0.673 RESID 99 (D): -0.986 0.200 ----- 0.183 0.188 0.057 RESID 100 (L): -2.192 0.187 ----- 0.476 -0.536 -0.440 RESID 101 (F): 0.874 -0.105 ----- 0.554 0.207 -0.064 RESID 102 (R): -3.937 0.090 ----- -0.086 0.097 -0.327 RESID 103 (M): -1.369 0.145 ----- -2.086 1.574 0.183 RESID 104 (F): -3.240 0.089 ----- -1.057 2.963 0.084 RESID 105 (D): -0.705 -0.259 ----- -1.267 -2.018 -0.008 RESID 106 (K): -2.780 -0.105 ----- -0.226 0.719 -0.814 RESID 107 (N): -2.794 -0.011 ----- -1.031 -1.293 0.102 RESID 108 (A): 1.595 0.188 ----- 0.761 -0.223 0.309 RESID 109 (D): 2.208 0.264 ----- -1.608 -0.479 0.597 RESID 110 (G): 5.880 ----- ----- 0.062 ----- 1.522 RESID 111 (Y): -2.182 0.214 ----- -0.581 2.247 -0.530 RESID 112 (I): 1.672 0.304 ----- 1.511 3.008 0.441 RESID 113 (D): 0.034 0.131 ----- -2.536 -0.681 -0.236 RESID 114 (L): -5.043 0.064 ----- -0.113 0.562 -0.374 RESID 115 (D): 0.918 0.106 ----- -0.092 0.219 -0.758 RESID 116 (E): 1.823 -0.005 ----- -0.205 -0.173 1.213 RESID 117 (L): 0.892 0.116 ----- 0.451 0.612 0.154 RESID 118 (K): -2.096 -0.146 ----- 1.450 0.063 0.257 RESID 119 (I): -0.322 -0.170 ----- -0.046 0.351 -0.307 RESID 120 (M): 0.740 0.143 ----- -2.628 -0.855 -0.384 RESID 121 (L): -2.526 0.102 ----- -0.368 0.803 -0.156 RESID 122 (Q): 2.707 0.141 ----- -0.044 -0.438 0.260 RESID 123 (A): -0.081 0.057 ----- -0.636 -0.444 -0.035 RESID 124 (T): -6.213 -0.074 ----- -0.710 1.969 -0.772 RESID 125 (G): -0.769 ----- ----- 0.756 ----- -0.511 RESID 126 (E): 0.315 -0.329 ----- 0.877 0.011 -0.701 RESID 127 (T): 3.634 0.193 ----- 0.664 0.022 0.203 RESID 128 (I): 6.019 0.671 ----- -3.786 1.404 -0.073 RESID 129 (T): 3.844 ----- ----- -2.871 3.949 1.906 RESID 130 (E): -6.087 0.194 ----- -0.327 -0.182 -0.090 RESID 131 (D): 1.020 -0.167 ----- 0.261 1.077 -0.876 RESID 132 (D): -0.760 -0.231 ----- 1.481 0.921 -0.031 RESID 133 (I): -3.340 -0.314 ----- 0.174 0.779 -0.529 RESID 134 (E): -0.986 -0.051 ----- -0.089 1.343 -0.890 RESID 135 (E): -4.508 0.113 ----- -0.477 0.290 0.783 RESID 136 (L): 1.287 0.062 ----- 0.288 0.564 0.727 RESID 137 (M): -2.229 0.448 ----- -2.167 -1.729 -0.376 RESID 138 (K): -1.360 0.116 ----- -1.215 0.513 -0.306 RESID 139 (D): -0.723 -0.093 ----- -0.091 2.234 -0.236 RESID 140 (G): -5.580 ----- ----- 0.334 ----- -0.474 RESID 141 (D): -0.855 -0.416 ----- -0.369 -1.319 0.213 RESID 142 (K): -0.153 -0.123 ----- 0.454 0.586 -0.611 RESID 143 (N): -3.842 0.177 ----- -1.171 -1.413 -0.322 RESID 144 (N): 1.672 0.006 ----- 0.876 0.728 -0.606 RESID 145 (D): 2.726 0.091 ----- -0.256 0.269 0.207 RESID 146 (G): 3.486 ----- ----- 0.007 ----- 1.471 RESID 147 (R): -1.753 0.164 ----- -0.660 0.328 -0.213 RESID 148 (I): 1.722 0.290 ----- 1.962 3.612 0.539 RESID 149 (D): 0.775 -0.094 ----- 0.075 -0.549 0.371 RESID 150 (Y): -1.950 ----- ----- -1.129 -0.072 -0.461 RESID 151 (D): 1.498 -0.280 ----- 0.126 0.652 -1.131 RESID 152 (E): -0.361 -0.047 ----- -0.333 0.109 0.683 RESID 153 (F): 3.678 -0.206 ----- 0.085 0.354 0.487 RESID 154 (L): -3.092 -0.264 ----- 0.135 -0.193 -0.331 RESID 155 (E): -2.408 0.099 ----- 0.047 0.584 -0.687 RESID 156 (F): -0.836 0.547 ----- -2.341 1.398 0.189 RESID 157 (M): -5.936 0.642 ----- -5.599 0.627 -1.186 RESID 158 (K): 3.771 -0.015 ----- 0.552 0.519 -0.394 RESID 159 (G): 6.609 ----- ----- -0.250 ----- 1.331 RESID 160 (V): 1.199 -0.298 ----- 2.573 -0.854 0.358 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 69 Average Difference: 0.397 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 73 Average Difference: -0.068 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 70 Average Difference: 0.367 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 64 Average Difference: -0.444 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 69 Average Difference: -0.004 +/- 0.626 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.076 -0.300 RESID 92 (K): N 120.954 120.954 120.118 0.836 RESID 92 (K): HA 4.449 4.449 4.679 -0.230 RESID 92 (K): CA 56.029 56.029 54.769 1.260 RESID 92 (K): CB 33.625 33.625 35.064 -1.439 RESID 92 (K): H 8.563 8.563 7.759 0.804 RESID 93 (S): N 117.474 117.474 122.484 -5.010 RESID 93 (S): HA 4.479 4.479 4.289 0.190 RESID 93 (S): CA 58.220 58.220 61.918 -3.698 RESID 93 (S): CB 64.723 64.723 63.062 1.661 RESID 93 (S): H 8.800 8.800 9.099 -0.299 RESID 94 (E): N 122.076 122.076 120.177 1.899 RESID 94 (E): HA 4.054 4.054 4.050 0.004 RESID 94 (E): CA 59.720 59.720 59.794 -0.074 RESID 94 (E): CB 29.250 29.250 29.155 0.095 RESID 94 (E): H 8.865 8.865 8.873 -0.008 RESID 95 (E): N 119.442 119.442 118.814 0.628 RESID 95 (E): HA 4.126 4.126 4.165 -0.039 RESID 95 (E): CA 59.393 59.393 58.783 0.610 RESID 95 (E): CB 29.375 29.375 29.668 -0.293 RESID 95 (E): H 8.572 8.572 7.857 0.715 RESID 96 (E): N 120.540 120.540 120.145 0.395 RESID 96 (E): HA 4.308 4.308 4.066 0.242 RESID 96 (E): CA 59.009 59.009 58.971 0.038 RESID 96 (E): CB 30.142 30.142 29.446 0.696 RESID 96 (E): H 8.040 8.040 7.852 0.188 RESID 97 (L): N 119.593 119.593 120.961 -1.368 RESID 97 (L): HA 4.304 4.304 4.117 0.187 RESID 97 (L): CA 58.587 58.587 58.772 -0.184 RESID 97 (L): CB 41.992 41.992 41.986 0.006 RESID 97 (L): H 8.535 8.535 7.837 0.698 RESID 98 (S): N 115.745 115.745 114.808 0.937 RESID 98 (S): HA 4.298 4.298 4.229 0.069 RESID 98 (S): CA 62.049 62.049 62.645 -0.596 RESID 98 (S): CB 62.337 62.337 62.676 -0.339 RESID 98 (S): H 8.609 8.609 8.006 0.603 RESID 99 (D): N 121.711 121.711 122.480 -0.769 RESID 99 (D): HA 4.711 4.711 4.481 0.230 RESID 99 (D): CA 57.402 57.402 57.085 0.317 RESID 99 (D): CB 41.313 41.313 40.973 0.340 RESID 99 (D): H 7.570 7.570 7.770 -0.200 RESID 100 (L): N 118.089 118.089 120.470 -2.381 RESID 100 (L): HA 4.158 4.158 4.167 -0.009 RESID 100 (L): CA 58.255 58.255 58.130 0.126 RESID 100 (L): CB 41.445 41.445 41.811 -0.366 RESID 100 (L): H 8.163 8.163 7.824 0.339 RESID 101 (F): N 120.462 120.462 119.715 0.747 RESID 101 (F): HA 3.677 3.677 3.336 0.341 RESID 101 (F): CA 62.234 62.234 61.781 0.453 RESID 101 (F): CB 39.250 39.250 38.815 0.435 RESID 101 (F): H 8.757 8.757 8.589 0.168 RESID 102 (R): N 115.513 115.513 118.125 -2.612 RESID 102 (R): HA 3.997 3.997 3.979 0.018 RESID 102 (R): CA 59.140 59.140 59.427 -0.287 RESID 102 (R): CB 30.382 30.382 30.204 0.178 RESID 102 (R): H 7.484 7.484 7.836 -0.352 RESID 103 (M): N 114.224 114.224 114.932 -0.708 RESID 103 (M): HA 4.374 4.374 4.147 0.227 RESID 103 (M): CA 55.930 55.930 58.125 -2.195 RESID 103 (M): CB 34.125 34.125 32.403 1.722 RESID 103 (M): H 7.609 7.609 7.343 0.266 RESID 104 (F): N 115.069 115.069 119.180 -4.111 RESID 104 (F): HA 4.285 4.285 4.146 0.139 RESID 104 (F): CA 59.418 59.418 60.967 -1.549 RESID 104 (F): CB 41.679 41.679 39.107 2.572 RESID 104 (F): H 7.377 7.377 7.508 -0.131 RESID 105 (D): N 116.734 116.734 118.316 -1.582 RESID 105 (D): HA 4.435 4.435 4.898 -0.463 RESID 105 (D): CA 52.274 52.274 52.958 -0.684 RESID 105 (D): CB 38.893 38.893 39.737 -0.844 RESID 105 (D): H 7.289 7.289 8.243 -0.954 RESID 106 (K): N 124.254 124.254 126.688 -2.434 RESID 106 (K): HA 4.039 4.039 4.081 -0.042 RESID 106 (K): CA 58.295 58.295 58.412 -0.117 RESID 106 (K): CB 32.962 32.962 32.023 0.939 RESID 106 (K): H 7.504 7.504 8.076 -0.572 RESID 107 (N): N 113.629 113.629 115.750 -2.121 RESID 107 (N): HA 4.740 4.740 4.636 0.104 RESID 107 (N): CA 51.707 51.707 53.007 -1.300 RESID 107 (N): CB 36.915 36.915 38.865 -1.950 RESID 107 (N): H 8.018 8.018 8.064 -0.046 RESID 108 (A): N 121.355 121.355 119.162 2.193 RESID 108 (A): HA 4.101 4.101 4.158 -0.057 RESID 108 (A): CA 54.195 54.195 53.122 1.073 RESID 108 (A): CB 17.012 17.012 16.517 0.495 RESID 108 (A): H 7.821 7.821 7.569 0.252 RESID 109 (D): N 118.373 118.373 117.096 1.277 RESID 109 (D): HA 4.708 4.708 4.587 0.121 RESID 109 (D): CA 53.232 53.232 53.656 -0.424 RESID 109 (D): CB 40.916 40.916 41.191 -0.275 RESID 109 (D): H 8.536 8.536 8.086 0.450 RESID 110 (G): N 112.185 112.185 107.353 4.832 RESID 110 (G): CA 44.998 44.998 45.059 -0.061 RESID 110 (G): H 10.403 10.403 8.958 1.445 RESID 111 (Y): N 115.630 115.630 118.857 -3.227 RESID 111 (Y): HA 5.185 5.185 5.326 -0.141 RESID 111 (Y): CA 56.106 56.106 56.907 -0.801 RESID 111 (Y): CB 43.080 43.080 42.020 1.060 RESID 111 (Y): H 8.014 8.014 8.213 -0.199 RESID 112 (I): N 125.631 125.631 123.212 2.419 RESID 112 (I): HA 4.767 4.767 4.321 0.446 RESID 112 (I): CA 60.581 60.581 61.349 -0.768 RESID 112 (I): CB 38.844 38.844 38.572 0.272 RESID 112 (I): H 9.843 9.843 9.210 0.633 RESID 113 (D): N 128.285 128.285 126.354 1.931 RESID 113 (D): HA 4.971 4.971 4.988 -0.017 RESID 113 (D): CA 51.938 51.938 53.478 -1.540 RESID 113 (D): CB 42.185 42.185 43.129 -0.944 RESID 113 (D): H 9.041 9.041 9.104 -0.063 RESID 114 (L): N 118.696 118.696 122.979 -4.283 RESID 114 (L): HA 3.999 3.999 3.983 0.016 RESID 114 (L): CA 58.887 58.887 58.827 0.060 RESID 114 (L): CB 42.687 42.687 42.272 0.416 RESID 114 (L): H 8.537 8.537 8.852 -0.315 RESID 115 (D): N 118.268 118.268 116.929 1.339 RESID 115 (D): HA 4.392 4.392 4.354 0.038 RESID 115 (D): CA 57.908 57.908 57.621 0.287 RESID 115 (D): CB 40.628 40.628 40.045 0.583 RESID 115 (D): H 7.923 7.923 8.543 -0.620 RESID 116 (E): N 121.343 121.343 120.252 1.091 RESID 116 (E): HA 4.012 4.012 4.035 -0.023 RESID 116 (E): CA 59.192 59.192 59.080 0.112 RESID 116 (E): CB 29.445 29.445 29.416 0.029 RESID 116 (E): H 8.669 8.669 8.080 0.589 RESID 117 (L): N 121.233 121.233 121.197 0.036 RESID 117 (L): HA 4.116 4.116 4.059 0.057 RESID 117 (L): CA 58.500 58.500 58.300 0.201 RESID 117 (L): CB 42.086 42.086 42.039 0.047 RESID 117 (L): H 8.625 8.625 8.032 0.593 RESID 118 (K): N 118.773 118.773 119.661 -0.888 RESID 118 (K): HA 3.833 3.833 3.978 -0.145 RESID 118 (K): CA 61.285 61.285 59.448 1.837 RESID 118 (K): CB 32.541 32.541 31.807 0.734 RESID 118 (K): H 8.612 8.612 7.660 0.952 RESID 119 (I): N 119.363 119.363 120.606 -1.243 RESID 119 (I): HA 3.817 3.817 3.977 -0.160 RESID 119 (I): CA 64.990 64.990 64.583 0.407 RESID 119 (I): CB 38.351 38.351 37.747 0.604 RESID 119 (I): H 8.180 8.180 8.112 0.068 RESID 120 (M): N 119.360 119.360 119.387 -0.027 RESID 120 (M): HA 4.235 4.235 4.061 0.174 RESID 120 (M): CA 57.142 57.142 58.672 -1.530 RESID 120 (M): CB 31.809 31.809 31.813 -0.004 RESID 120 (M): H 7.516 7.516 7.432 0.084 RESID 121 (L): N 117.913 117.913 118.285 -0.372 RESID 121 (L): HA 4.040 4.040 3.907 0.133 RESID 121 (L): CA 57.523 57.523 57.591 -0.068 RESID 121 (L): CB 41.838 41.838 41.163 0.675 RESID 121 (L): H 8.512 8.512 7.327 1.185 RESID 122 (Q): N 120.716 120.716 118.466 2.250 RESID 122 (Q): HA 4.121 4.121 3.941 0.180 RESID 122 (Q): CA 58.758 58.758 58.776 -0.018 RESID 122 (Q): CB 28.098 28.098 28.503 -0.405 RESID 122 (Q): H 8.844 8.844 8.463 0.381 RESID 123 (A): N 121.242 121.242 121.504 -0.262 RESID 123 (A): HA 4.329 4.329 4.117 0.212 RESID 123 (A): CA 53.629 53.629 54.663 -1.034 RESID 123 (A): CB 18.450 18.450 18.377 0.073 RESID 123 (A): H 7.603 7.603 8.097 -0.494 RESID 124 (T): N 106.738 106.738 112.248 -5.510 RESID 124 (T): HA 4.059 4.059 4.083 -0.024 RESID 124 (T): CA 64.094 64.094 64.610 -0.516 RESID 124 (T): CB 71.288 71.288 69.267 2.021 RESID 124 (T): H 7.506 7.506 7.683 -0.177 RESID 125 (G): N 108.305 108.305 109.416 -1.111 RESID 125 (G): CA 45.617 45.617 44.961 0.657 RESID 125 (G): H 7.694 7.694 8.133 -0.439 RESID 126 (E): N 120.089 120.089 120.012 0.077 RESID 126 (E): HA 4.316 4.316 4.603 -0.287 RESID 126 (E): CA 55.105 55.105 54.902 0.203 RESID 126 (E): CB 31.138 31.138 31.174 -0.036 RESID 126 (E): H 7.518 7.518 7.805 -0.287 RESID 127 (T): N 119.909 119.909 115.728 4.181 RESID 127 (T): HA 4.445 4.445 4.332 0.113 RESID 127 (T): CA 63.529 63.529 62.920 0.608 RESID 127 (T): CB 68.673 68.673 69.394 -0.721 RESID 127 (T): H 8.662 8.662 8.288 0.374 RESID 128 (I): N 128.706 128.706 124.516 4.190 RESID 128 (I): HA 4.659 4.659 4.337 0.322 RESID 128 (I): CA 57.681 57.681 60.599 -2.918 RESID 128 (I): CB 38.375 38.375 40.321 -1.946 RESID 128 (I): H 8.389 8.389 8.215 0.174 RESID 129 (T): N 119.843 119.843 121.660 -1.817 RESID 129 (T): CA 59.858 59.858 61.184 -1.326 RESID 129 (T): CB 72.300 72.300 70.289 2.011 RESID 129 (T): H 9.704 9.704 8.488 1.216 RESID 130 (E): N 119.739 119.739 124.961 -5.222 RESID 130 (E): HA 4.047 4.047 3.957 0.090 RESID 130 (E): CA 59.836 59.836 59.869 -0.033 RESID 130 (E): CB 29.180 29.180 29.089 0.091 RESID 130 (E): H 8.929 8.929 9.047 -0.118 RESID 131 (D): N 117.673 117.673 120.001 -2.328 RESID 131 (D): HA 4.384 4.384 4.416 -0.032 RESID 131 (D): CA 57.425 57.425 57.816 -0.391 RESID 131 (D): CB 40.892 40.892 39.939 0.953 RESID 131 (D): H 7.845 7.845 8.722 -0.877 RESID 132 (D): N 119.902 119.902 120.057 -0.155 RESID 132 (D): HA 4.231 4.231 4.443 -0.212 RESID 132 (D): CA 58.230 58.230 57.464 0.766 RESID 132 (D): CB 42.100 42.100 40.346 1.754 RESID 132 (D): H 7.591 7.591 8.481 -0.890 RESID 133 (I): N 116.627 116.627 120.640 -4.013 RESID 133 (I): HA 3.346 3.346 3.669 -0.323 RESID 133 (I): CA 65.415 65.415 65.497 -0.082 RESID 133 (I): CB 38.755 38.755 37.853 0.902 RESID 133 (I): H 7.189 7.189 7.829 -0.640 RESID 134 (E): N 117.867 117.867 119.481 -1.614 RESID 134 (E): HA 3.902 3.902 3.950 -0.048 RESID 134 (E): CA 59.605 59.605 60.266 -0.661 RESID 134 (E): CB 30.123 30.123 29.142 0.981 RESID 134 (E): H 8.163 8.163 8.648 -0.485 RESID 135 (E): N 116.298 116.298 120.635 -4.337 RESID 135 (E): HA 4.238 4.238 4.112 0.126 RESID 135 (E): CA 58.870 58.870 59.530 -0.660 RESID 135 (E): CB 29.378 29.378 29.715 -0.337 RESID 135 (E): H 8.462 8.462 8.104 0.358 RESID 136 (L): N 121.022 121.022 120.296 0.726 RESID 136 (L): HA 4.269 4.269 4.257 0.012 RESID 136 (L): CA 58.502 58.502 58.063 0.439 RESID 136 (L): CB 41.826 41.826 41.458 0.368 RESID 136 (L): H 8.130 8.130 8.060 0.070 RESID 137 (M): N 118.027 118.027 119.623 -1.596 RESID 137 (M): HA 4.318 4.318 3.979 0.339 RESID 137 (M): CA 57.731 57.731 58.733 -1.002 RESID 137 (M): CB 30.559 30.559 32.273 -1.714 RESID 137 (M): H 8.200 8.200 8.814 -0.614 RESID 138 (K): N 117.427 117.427 117.839 -0.412 RESID 138 (K): HA 4.071 4.071 3.979 0.092 RESID 138 (K): CA 59.012 59.012 59.634 -0.622 RESID 138 (K): CB 32.597 32.597 32.261 0.336 RESID 138 (K): H 8.073 8.073 8.173 -0.100 RESID 139 (D): N 117.380 117.380 117.919 -0.539 RESID 139 (D): HA 4.388 4.388 4.518 -0.130 RESID 139 (D): CA 56.793 56.793 56.681 0.112 RESID 139 (D): CB 43.444 43.444 41.221 2.223 RESID 139 (D): H 7.676 7.676 8.054 -0.378 RESID 140 (G): N 101.692 101.692 106.031 -4.339 RESID 140 (G): CA 46.323 46.323 45.845 0.478 RESID 140 (G): H 7.878 7.878 8.245 -0.367 RESID 141 (D): N 120.540 120.540 122.532 -1.992 RESID 141 (D): HA 4.592 4.592 4.911 -0.319 RESID 141 (D): CA 53.303 53.303 52.330 0.973 RESID 141 (D): CB 39.524 39.524 39.194 0.330 RESID 141 (D): H 8.545 8.545 7.983 0.562 RESID 142 (K): N 125.906 125.906 122.854 3.052 RESID 142 (K): HA 4.177 4.177 4.075 0.102 RESID 142 (K): CA 57.788 57.788 58.799 -1.011 RESID 142 (K): CB 33.043 33.043 32.471 0.572 RESID 142 (K): H 7.794 7.794 8.364 -0.570 RESID 143 (N): N 113.688 113.688 114.861 -1.173 RESID 143 (N): HA 4.820 4.820 4.779 0.041 RESID 143 (N): CA 51.678 51.678 53.030 -1.352 RESID 143 (N): CB 37.159 37.159 38.248 -1.089 RESID 143 (N): H 8.120 8.120 8.301 -0.181 RESID 144 (N): N 115.756 115.756 116.910 -1.154 RESID 144 (N): HA 4.507 4.507 4.567 -0.060 RESID 144 (N): CA 55.071 55.071 54.311 0.760 RESID 144 (N): CB 38.019 38.019 37.393 0.626 RESID 144 (N): H 7.734 7.734 8.245 -0.511 RESID 145 (D): N 118.420 118.420 116.921 1.499 RESID 145 (D): HA 4.726 4.726 4.753 -0.027 RESID 145 (D): CA 52.984 52.984 52.817 0.167 RESID 145 (D): CB 40.965 40.965 40.664 0.301 RESID 145 (D): H 8.691 8.691 8.461 0.230 RESID 146 (G): N 112.933 112.933 108.794 4.139 RESID 146 (G): CA 45.766 45.766 45.385 0.381 RESID 146 (G): H 10.308 10.308 9.077 1.231 RESID 147 (R): N 115.573 115.573 116.272 -0.699 RESID 147 (R): HA 4.925 4.925 4.744 0.181 RESID 147 (R): CA 53.951 53.951 53.830 0.121 RESID 147 (R): CB 34.378 34.378 33.236 1.142 RESID 147 (R): H 7.695 7.695 8.179 -0.484 RESID 148 (I): N 126.115 126.115 120.334 5.781 RESID 148 (I): HA 5.076 5.076 4.545 0.531 RESID 148 (I): CA 60.559 60.559 58.396 2.163 RESID 148 (I): CB 39.997 39.997 36.767 3.229 RESID 148 (I): H 9.437 9.437 8.769 0.668 RESID 149 (D): N 129.275 129.275 128.502 0.773 RESID 149 (D): HA 5.183 5.183 5.162 0.021 RESID 149 (D): CA 52.504 52.504 52.687 -0.182 RESID 149 (D): CB 41.901 41.901 44.085 -2.184 RESID 149 (D): H 9.393 9.393 9.285 0.108 RESID 150 (Y): N 118.691 118.691 122.409 -3.718 RESID 150 (Y): CA 62.189 62.189 62.497 -0.308 RESID 150 (Y): CB 38.089 38.089 38.402 -0.313 RESID 150 (Y): H 8.447 8.447 8.975 -0.528 RESID 151 (D): N 118.110 118.110 117.422 0.688 RESID 151 (D): HA 4.085 4.085 4.409 -0.324 RESID 151 (D): CA 57.946 57.946 58.000 -0.054 RESID 151 (D): CB 40.624 40.624 40.251 0.373 RESID 151 (D): H 7.751 7.751 8.978 -1.227 RESID 152 (E): N 120.442 120.442 120.521 -0.079 RESID 152 (E): HA 4.044 4.044 4.085 -0.041 RESID 152 (E): CA 58.684 58.684 59.377 -0.693 RESID 152 (E): CB 29.709 29.709 29.540 0.169 RESID 152 (E): H 8.886 8.886 7.886 1.000 RESID 153 (F): N 125.249 125.249 121.600 3.649 RESID 153 (F): HA 4.020 4.020 4.225 -0.205 RESID 153 (F): CA 61.706 61.706 61.545 0.161 RESID 153 (F): CB 39.778 39.778 39.381 0.397 RESID 153 (F): H 9.317 9.317 8.914 0.403 RESID 154 (L): N 117.540 117.540 120.891 -3.351 RESID 154 (L): HA 3.672 3.672 3.724 -0.052 RESID 154 (L): CA 58.093 58.093 58.680 -0.587 RESID 154 (L): CB 41.488 41.488 41.589 -0.101 RESID 154 (L): H 7.865 7.865 8.560 -0.695 RESID 155 (E): N 116.250 116.250 119.492 -3.242 RESID 155 (E): HA 4.074 4.074 3.958 0.116 RESID 155 (E): CA 58.622 58.622 58.768 -0.146 RESID 155 (E): CB 29.820 29.820 29.230 0.590 RESID 155 (E): H 6.918 6.918 7.980 -1.062 RESID 156 (F): N 122.258 122.258 120.220 2.038 RESID 156 (F): HA 4.599 4.599 4.071 0.528 RESID 156 (F): CA 58.937 58.937 61.209 -2.272 RESID 156 (F): CB 40.804 40.804 39.322 1.482 RESID 156 (F): H 8.613 8.613 8.192 0.421 RESID 157 (M): N 111.726 111.726 114.129 -2.403 RESID 157 (M): HA 4.350 4.350 4.108 0.242 RESID 157 (M): CA 52.981 52.981 56.861 -3.880 RESID 157 (M): CB 32.414 32.414 32.610 -0.196 RESID 157 (M): H 7.472 7.472 8.150 -0.678 RESID 158 (K): N 123.754 123.754 122.061 1.693 RESID 158 (K): HA 4.006 4.006 4.076 -0.070 RESID 158 (K): CA 58.607 58.607 57.818 0.789 RESID 158 (K): CB 32.188 32.188 32.076 0.112 RESID 158 (K): H 7.152 7.152 8.280 -1.128 RESID 159 (G): N 112.975 112.975 106.914 6.061 RESID 159 (G): CA 45.495 45.495 44.937 0.558 RESID 159 (G): H 8.862 8.862 7.482 1.380 RESID 160 (V): N 121.510 121.510 118.387 3.123 RESID 160 (V): HA 3.784 3.784 3.666 0.118 RESID 160 (V): CA 63.251 63.251 64.190 -0.939 RESID 160 (V): CB 31.976 31.976 31.870 0.106 RESID 160 (V): H 7.413 7.413 7.999 -0.586 N HA C CA CB H RESID 92 (K): 0.836 -0.230 ----- 1.260 -1.439 0.804 RESID 93 (S): -5.010 0.190 ----- -3.698 1.661 -0.299 RESID 94 (E): 1.899 0.004 ----- -0.074 0.095 -0.008 RESID 95 (E): 0.628 -0.039 ----- 0.610 -0.293 0.715 RESID 96 (E): 0.395 0.242 ----- 0.038 0.696 0.188 RESID 97 (L): -1.368 0.187 ----- -0.184 0.006 0.698 RESID 98 (S): 0.937 0.069 ----- -0.596 -0.339 0.603 RESID 99 (D): -0.769 0.230 ----- 0.317 0.340 -0.200 RESID 100 (L): -2.381 -0.009 ----- 0.126 -0.366 0.339 RESID 101 (F): 0.747 0.341 ----- 0.453 0.435 0.168 RESID 102 (R): -2.612 0.018 ----- -0.287 0.178 -0.352 RESID 103 (M): -0.708 0.227 ----- -2.195 1.722 0.266 RESID 104 (F): -4.111 0.139 ----- -1.549 2.572 -0.131 RESID 105 (D): -1.582 -0.463 ----- -0.684 -0.844 -0.954 RESID 106 (K): -2.434 -0.042 ----- -0.117 0.939 -0.572 RESID 107 (N): -2.121 0.104 ----- -1.300 -1.950 -0.046 RESID 108 (A): 2.193 -0.057 ----- 1.073 0.495 0.252 RESID 109 (D): 1.277 0.121 ----- -0.424 -0.275 0.450 RESID 110 (G): 4.832 ----- ----- -0.061 ----- 1.445 RESID 111 (Y): -3.227 -0.141 ----- -0.801 1.060 -0.199 RESID 112 (I): 2.419 0.446 ----- -0.768 0.272 0.633 RESID 113 (D): 1.931 -0.017 ----- -1.540 -0.944 -0.063 RESID 114 (L): -4.283 0.016 ----- 0.060 0.416 -0.315 RESID 115 (D): 1.339 0.038 ----- 0.287 0.583 -0.620 RESID 116 (E): 1.091 -0.023 ----- 0.112 0.029 0.589 RESID 117 (L): 0.036 0.057 ----- 0.201 0.047 0.593 RESID 118 (K): -0.888 -0.145 ----- 1.837 0.734 0.952 RESID 119 (I): -1.243 -0.160 ----- 0.407 0.604 0.068 RESID 120 (M): -0.027 0.174 ----- -1.530 -0.004 0.084 RESID 121 (L): -0.372 0.133 ----- -0.068 0.675 1.185 RESID 122 (Q): 2.250 0.180 ----- -0.018 -0.405 0.381 RESID 123 (A): -0.262 0.212 ----- -1.034 0.073 -0.494 RESID 124 (T): -5.510 -0.024 ----- -0.516 2.021 -0.177 RESID 125 (G): -1.111 ----- ----- 0.657 ----- -0.439 RESID 126 (E): 0.077 -0.287 ----- 0.203 -0.036 -0.287 RESID 127 (T): 4.181 0.113 ----- 0.608 -0.721 0.374 RESID 128 (I): 4.190 0.322 ----- -2.918 -1.946 0.174 RESID 129 (T): -1.817 ----- ----- -1.326 2.011 1.216 RESID 130 (E): -5.222 0.090 ----- -0.033 0.091 -0.118 RESID 131 (D): -2.328 -0.032 ----- -0.391 0.953 -0.877 RESID 132 (D): -0.155 -0.212 ----- 0.766 1.754 -0.890 RESID 133 (I): -4.013 -0.323 ----- -0.082 0.902 -0.640 RESID 134 (E): -1.614 -0.048 ----- -0.661 0.981 -0.485 RESID 135 (E): -4.337 0.126 ----- -0.660 -0.337 0.358 RESID 136 (L): 0.726 0.012 ----- 0.439 0.368 0.070 RESID 137 (M): -1.596 0.339 ----- -1.002 -1.714 -0.614 RESID 138 (K): -0.412 0.092 ----- -0.622 0.336 -0.100 RESID 139 (D): -0.539 -0.130 ----- 0.112 2.223 -0.378 RESID 140 (G): -4.339 ----- ----- 0.478 ----- -0.367 RESID 141 (D): -1.992 -0.319 ----- 0.973 0.330 0.562 RESID 142 (K): 3.052 0.102 ----- -1.011 0.572 -0.570 RESID 143 (N): -1.173 0.041 ----- -1.352 -1.089 -0.181 RESID 144 (N): -1.154 -0.060 ----- 0.760 0.626 -0.511 RESID 145 (D): 1.499 -0.027 ----- 0.167 0.301 0.230 RESID 146 (G): 4.139 ----- ----- 0.381 ----- 1.231 RESID 147 (R): -0.699 0.181 ----- 0.121 1.142 -0.484 RESID 148 (I): 5.781 0.531 ----- 2.163 3.229 0.668 RESID 149 (D): 0.773 0.021 ----- -0.182 -2.184 0.108 RESID 150 (Y): -3.718 ----- ----- -0.308 -0.313 -0.528 RESID 151 (D): 0.688 -0.324 ----- -0.054 0.373 -1.227 RESID 152 (E): -0.079 -0.041 ----- -0.693 0.169 1.000 RESID 153 (F): 3.649 -0.205 ----- 0.161 0.397 0.403 RESID 154 (L): -3.351 -0.052 ----- -0.587 -0.101 -0.695 RESID 155 (E): -3.242 0.116 ----- -0.146 0.590 -1.062 RESID 156 (F): 2.038 0.528 ----- -2.272 1.482 0.421 RESID 157 (M): -2.403 0.242 ----- -3.880 -0.196 -0.678 RESID 158 (K): 1.693 -0.070 ----- 0.789 0.112 -1.128 RESID 159 (G): 6.061 ----- ----- 0.558 ----- 1.380 RESID 160 (V): 3.123 0.118 ----- -0.939 0.106 -0.586 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 69 Average Difference: 0.286 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 73 Average Difference: -0.046 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 70 Average Difference: 0.296 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 64 Average Difference: -0.300 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 69 Average Difference: -0.019 +/- 0.634 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.296 -0.520 RESID 92 (K): N 120.954 120.954 122.597 -1.643 RESID 92 (K): HA 4.449 4.449 4.378 0.071 RESID 92 (K): CA 56.029 56.029 57.770 -1.741 RESID 92 (K): CB 33.625 33.625 33.472 0.153 RESID 92 (K): H 8.563 8.563 8.998 -0.435 RESID 93 (S): N 117.474 117.474 116.959 0.515 RESID 93 (S): HA 4.479 4.479 4.403 0.076 RESID 93 (S): CA 58.220 58.220 61.630 -3.410 RESID 93 (S): CB 64.723 64.723 62.834 1.889 RESID 93 (S): H 8.800 8.800 8.774 0.026 RESID 94 (E): N 122.076 122.076 120.735 1.341 RESID 94 (E): HA 4.054 4.054 4.064 -0.010 RESID 94 (E): CA 59.720 59.720 60.112 -0.392 RESID 94 (E): CB 29.250 29.250 29.071 0.179 RESID 94 (E): H 8.865 8.865 8.988 -0.123 RESID 95 (E): N 119.442 119.442 120.458 -1.016 RESID 95 (E): HA 4.126 4.126 4.024 0.102 RESID 95 (E): CA 59.393 59.393 59.546 -0.153 RESID 95 (E): CB 29.375 29.375 29.464 -0.089 RESID 95 (E): H 8.572 8.572 7.818 0.754 RESID 96 (E): N 120.540 120.540 119.136 1.404 RESID 96 (E): HA 4.308 4.308 4.111 0.197 RESID 96 (E): CA 59.009 59.009 59.303 -0.294 RESID 96 (E): CB 30.142 30.142 29.849 0.293 RESID 96 (E): H 8.040 8.040 8.069 -0.029 RESID 97 (L): N 119.593 119.593 118.668 0.925 RESID 97 (L): HA 4.304 4.304 4.173 0.131 RESID 97 (L): CA 58.587 58.587 58.846 -0.259 RESID 97 (L): CB 41.992 41.992 41.182 0.810 RESID 97 (L): H 8.535 8.535 8.614 -0.079 RESID 98 (S): N 115.745 115.745 116.829 -1.084 RESID 98 (S): HA 4.298 4.298 4.409 -0.111 RESID 98 (S): CA 62.049 62.049 63.398 -1.349 RESID 98 (S): CB 62.337 62.337 62.676 -0.339 RESID 98 (S): H 8.609 8.609 8.404 0.205 RESID 99 (D): N 121.711 121.711 122.723 -1.012 RESID 99 (D): HA 4.711 4.711 4.456 0.255 RESID 99 (D): CA 57.402 57.402 57.502 -0.100 RESID 99 (D): CB 41.313 41.313 41.033 0.280 RESID 99 (D): H 7.570 7.570 7.854 -0.284 RESID 100 (L): N 118.089 118.089 119.989 -1.900 RESID 100 (L): HA 4.158 4.158 4.035 0.123 RESID 100 (L): CA 58.255 58.255 57.813 0.442 RESID 100 (L): CB 41.445 41.445 41.976 -0.531 RESID 100 (L): H 8.163 8.163 8.007 0.156 RESID 101 (F): N 120.462 120.462 119.594 0.868 RESID 101 (F): HA 3.677 3.677 3.799 -0.122 RESID 101 (F): CA 62.234 62.234 61.683 0.551 RESID 101 (F): CB 39.250 39.250 39.118 0.132 RESID 101 (F): H 8.757 8.757 8.650 0.107 RESID 102 (R): N 115.513 115.513 120.026 -4.513 RESID 102 (R): HA 3.997 3.997 3.978 0.019 RESID 102 (R): CA 59.140 59.140 59.354 -0.214 RESID 102 (R): CB 30.382 30.382 30.376 0.006 RESID 102 (R): H 7.484 7.484 8.577 -1.093 RESID 103 (M): N 114.224 114.224 115.995 -1.771 RESID 103 (M): HA 4.374 4.374 4.222 0.152 RESID 103 (M): CA 55.930 55.930 58.347 -2.417 RESID 103 (M): CB 34.125 34.125 32.366 1.759 RESID 103 (M): H 7.609 7.609 8.155 -0.546 RESID 104 (F): N 115.069 115.069 119.493 -4.424 RESID 104 (F): HA 4.285 4.285 4.183 0.102 RESID 104 (F): CA 59.418 59.418 60.600 -1.182 RESID 104 (F): CB 41.679 41.679 39.102 2.576 RESID 104 (F): H 7.377 7.377 7.651 -0.274 RESID 105 (D): N 116.734 116.734 119.044 -2.310 RESID 105 (D): HA 4.435 4.435 4.666 -0.231 RESID 105 (D): CA 52.274 52.274 54.110 -1.836 RESID 105 (D): CB 38.893 38.893 40.112 -1.220 RESID 105 (D): H 7.289 7.289 7.550 -0.261 RESID 106 (K): N 124.254 124.254 126.920 -2.666 RESID 106 (K): HA 4.039 4.039 3.998 0.041 RESID 106 (K): CA 58.295 58.295 58.420 -0.125 RESID 106 (K): CB 32.962 32.962 32.248 0.714 RESID 106 (K): H 7.504 7.504 8.295 -0.791 RESID 107 (N): N 113.629 113.629 115.087 -1.458 RESID 107 (N): HA 4.740 4.740 4.807 -0.067 RESID 107 (N): CA 51.707 51.707 52.387 -0.680 RESID 107 (N): CB 36.915 36.915 38.454 -1.539 RESID 107 (N): H 8.018 8.018 7.760 0.258 RESID 108 (A): N 121.355 121.355 122.137 -0.782 RESID 108 (A): HA 4.101 4.101 3.901 0.200 RESID 108 (A): CA 54.195 54.195 53.512 0.683 RESID 108 (A): CB 17.012 17.012 17.573 -0.561 RESID 108 (A): H 7.821 7.821 7.749 0.072 RESID 109 (D): N 118.373 118.373 117.015 1.358 RESID 109 (D): HA 4.708 4.708 4.452 0.256 RESID 109 (D): CA 53.232 53.232 54.750 -1.518 RESID 109 (D): CB 40.916 40.916 41.316 -0.400 RESID 109 (D): H 8.536 8.536 8.379 0.157 RESID 110 (G): N 112.185 112.185 105.773 6.412 RESID 110 (G): CA 44.998 44.998 44.883 0.115 RESID 110 (G): H 10.403 10.403 8.063 2.340 RESID 111 (Y): N 115.630 115.630 117.458 -1.828 RESID 111 (Y): HA 5.185 5.185 5.188 -0.003 RESID 111 (Y): CA 56.106 56.106 56.846 -0.740 RESID 111 (Y): CB 43.080 43.080 41.687 1.393 RESID 111 (Y): H 8.014 8.014 8.869 -0.855 RESID 112 (I): N 125.631 125.631 122.040 3.591 RESID 112 (I): HA 4.767 4.767 4.364 0.403 RESID 112 (I): CA 60.581 60.581 59.433 1.148 RESID 112 (I): CB 38.844 38.844 36.622 2.222 RESID 112 (I): H 9.843 9.843 9.411 0.432 RESID 113 (D): N 128.285 128.285 127.040 1.245 RESID 113 (D): HA 4.971 4.971 5.134 -0.163 RESID 113 (D): CA 51.938 51.938 52.089 -0.151 RESID 113 (D): CB 42.185 42.185 44.459 -2.275 RESID 113 (D): H 9.041 9.041 9.035 0.006 RESID 114 (L): N 118.696 118.696 122.168 -3.472 RESID 114 (L): HA 3.999 3.999 4.003 -0.004 RESID 114 (L): CA 58.887 58.887 59.554 -0.667 RESID 114 (L): CB 42.687 42.687 41.997 0.690 RESID 114 (L): H 8.537 8.537 9.012 -0.475 RESID 115 (D): N 118.268 118.268 118.944 -0.676 RESID 115 (D): HA 4.392 4.392 4.320 0.072 RESID 115 (D): CA 57.908 57.908 58.115 -0.207 RESID 115 (D): CB 40.628 40.628 40.691 -0.064 RESID 115 (D): H 7.923 7.923 8.618 -0.695 RESID 116 (E): N 121.343 121.343 119.375 1.968 RESID 116 (E): HA 4.012 4.012 4.061 -0.049 RESID 116 (E): CA 59.192 59.192 59.295 -0.103 RESID 116 (E): CB 29.445 29.445 29.769 -0.324 RESID 116 (E): H 8.669 8.669 7.564 1.105 RESID 117 (L): N 121.233 121.233 118.026 3.207 RESID 117 (L): HA 4.116 4.116 4.398 -0.282 RESID 117 (L): CA 58.500 58.500 58.134 0.366 RESID 117 (L): CB 42.086 42.086 41.601 0.485 RESID 117 (L): H 8.625 8.625 8.261 0.364 RESID 118 (K): N 118.773 118.773 119.397 -0.624 RESID 118 (K): HA 3.833 3.833 4.012 -0.179 RESID 118 (K): CA 61.285 61.285 59.467 1.818 RESID 118 (K): CB 32.541 32.541 31.939 0.602 RESID 118 (K): H 8.612 8.612 8.493 0.119 RESID 119 (I): N 119.363 119.363 120.895 -1.532 RESID 119 (I): HA 3.817 3.817 4.146 -0.329 RESID 119 (I): CA 64.990 64.990 64.764 0.226 RESID 119 (I): CB 38.351 38.351 37.809 0.542 RESID 119 (I): H 8.180 8.180 7.802 0.378 RESID 120 (M): N 119.360 119.360 120.559 -1.199 RESID 120 (M): HA 4.235 4.235 4.045 0.190 RESID 120 (M): CA 57.142 57.142 59.542 -2.400 RESID 120 (M): CB 31.809 31.809 32.554 -0.745 RESID 120 (M): H 7.516 7.516 7.455 0.061 RESID 121 (L): N 117.913 117.913 119.784 -1.871 RESID 121 (L): HA 4.040 4.040 4.035 0.005 RESID 121 (L): CA 57.523 57.523 57.738 -0.215 RESID 121 (L): CB 41.838 41.838 40.722 1.116 RESID 121 (L): H 8.512 8.512 8.198 0.314 RESID 122 (Q): N 120.716 120.716 116.554 4.162 RESID 122 (Q): HA 4.121 4.121 3.983 0.138 RESID 122 (Q): CA 58.758 58.758 58.292 0.466 RESID 122 (Q): CB 28.098 28.098 28.778 -0.680 RESID 122 (Q): H 8.844 8.844 8.169 0.675 RESID 123 (A): N 121.242 121.242 120.916 0.326 RESID 123 (A): HA 4.329 4.329 4.248 0.081 RESID 123 (A): CA 53.629 53.629 53.945 -0.316 RESID 123 (A): CB 18.450 18.450 19.124 -0.674 RESID 123 (A): H 7.603 7.603 7.779 -0.176 RESID 124 (T): N 106.738 106.738 116.813 -10.075 RESID 124 (T): HA 4.059 4.059 4.364 -0.305 RESID 124 (T): CA 64.094 64.094 61.707 2.387 RESID 124 (T): CB 71.288 71.288 67.049 4.239 RESID 124 (T): H 7.506 7.506 7.891 -0.385 RESID 125 (G): N 108.305 108.305 112.990 -4.685 RESID 125 (G): CA 45.617 45.617 45.426 0.191 RESID 125 (G): H 7.694 7.694 8.108 -0.414 RESID 126 (E): N 120.089 120.089 121.393 -1.304 RESID 126 (E): HA 4.316 4.316 4.364 -0.048 RESID 126 (E): CA 55.105 55.105 56.465 -1.360 RESID 126 (E): CB 31.138 31.138 30.792 0.346 RESID 126 (E): H 7.518 7.518 8.602 -1.084 RESID 127 (T): N 119.909 119.909 115.294 4.615 RESID 127 (T): HA 4.445 4.445 4.597 -0.152 RESID 127 (T): CA 63.529 63.529 61.726 1.803 RESID 127 (T): CB 68.673 68.673 69.818 -1.145 RESID 127 (T): H 8.662 8.662 8.214 0.448 RESID 128 (I): N 128.706 128.706 121.614 7.092 RESID 128 (I): HA 4.659 4.659 4.465 0.194 RESID 128 (I): CA 57.681 57.681 59.489 -1.808 RESID 128 (I): CB 38.375 38.375 39.799 -1.424 RESID 128 (I): H 8.389 8.389 8.355 0.034 RESID 129 (T): N 119.843 119.843 119.563 0.280 RESID 129 (T): CA 59.858 59.858 60.846 -0.988 RESID 129 (T): CB 72.300 72.300 72.352 -0.052 RESID 129 (T): H 9.704 9.704 8.794 0.910 RESID 130 (E): N 119.739 119.739 123.581 -3.842 RESID 130 (E): HA 4.047 4.047 3.876 0.171 RESID 130 (E): CA 59.836 59.836 60.601 -0.765 RESID 130 (E): CB 29.180 29.180 29.439 -0.258 RESID 130 (E): H 8.929 8.929 9.037 -0.108 RESID 131 (D): N 117.673 117.673 117.228 0.445 RESID 131 (D): HA 4.384 4.384 4.388 -0.004 RESID 131 (D): CA 57.425 57.425 57.199 0.226 RESID 131 (D): CB 40.892 40.892 39.625 1.267 RESID 131 (D): H 7.845 7.845 8.594 -0.749 RESID 132 (D): N 119.902 119.902 120.560 -0.658 RESID 132 (D): HA 4.231 4.231 4.392 -0.161 RESID 132 (D): CA 58.230 58.230 56.543 1.687 RESID 132 (D): CB 42.100 42.100 39.765 2.335 RESID 132 (D): H 7.591 7.591 8.538 -0.947 RESID 133 (I): N 116.627 116.627 120.906 -4.279 RESID 133 (I): HA 3.346 3.346 3.660 -0.314 RESID 133 (I): CA 65.415 65.415 65.685 -0.270 RESID 133 (I): CB 38.755 38.755 37.936 0.819 RESID 133 (I): H 7.189 7.189 7.559 -0.370 RESID 134 (E): N 117.867 117.867 119.849 -1.982 RESID 134 (E): HA 3.902 3.902 4.026 -0.124 RESID 134 (E): CA 59.605 59.605 59.460 0.145 RESID 134 (E): CB 30.123 30.123 29.228 0.895 RESID 134 (E): H 8.163 8.163 7.522 0.641 RESID 135 (E): N 116.298 116.298 119.535 -3.237 RESID 135 (E): HA 4.238 4.238 4.095 0.143 RESID 135 (E): CA 58.870 58.870 58.807 0.063 RESID 135 (E): CB 29.378 29.378 29.288 0.090 RESID 135 (E): H 8.462 8.462 8.503 -0.041 RESID 136 (L): N 121.022 121.022 120.883 0.139 RESID 136 (L): HA 4.269 4.269 4.146 0.123 RESID 136 (L): CA 58.502 58.502 58.050 0.452 RESID 136 (L): CB 41.826 41.826 41.509 0.317 RESID 136 (L): H 8.130 8.130 8.757 -0.627 RESID 137 (M): N 118.027 118.027 119.221 -1.194 RESID 137 (M): HA 4.318 4.318 4.123 0.195 RESID 137 (M): CA 57.731 57.731 58.516 -0.785 RESID 137 (M): CB 30.559 30.559 32.037 -1.478 RESID 137 (M): H 8.200 8.200 7.784 0.416 RESID 138 (K): N 117.427 117.427 118.504 -1.077 RESID 138 (K): HA 4.071 4.071 4.010 0.061 RESID 138 (K): CA 59.012 59.012 59.201 -0.189 RESID 138 (K): CB 32.597 32.597 31.716 0.881 RESID 138 (K): H 8.073 8.073 7.828 0.245 RESID 139 (D): N 117.380 117.380 118.179 -0.799 RESID 139 (D): HA 4.388 4.388 4.343 0.045 RESID 139 (D): CA 56.793 56.793 56.291 0.502 RESID 139 (D): CB 43.444 43.444 40.802 2.642 RESID 139 (D): H 7.676 7.676 8.051 -0.375 RESID 140 (G): N 101.692 101.692 105.682 -3.990 RESID 140 (G): CA 46.323 46.323 45.886 0.437 RESID 140 (G): H 7.878 7.878 8.169 -0.291 RESID 141 (D): N 120.540 120.540 119.950 0.590 RESID 141 (D): HA 4.592 4.592 5.162 -0.570 RESID 141 (D): CA 53.303 53.303 53.939 -0.636 RESID 141 (D): CB 39.524 39.524 42.604 -3.080 RESID 141 (D): H 8.545 8.545 7.786 0.759 RESID 142 (K): N 125.906 125.906 122.524 3.382 RESID 142 (K): HA 4.177 4.177 4.449 -0.272 RESID 142 (K): CA 57.788 57.788 56.766 1.022 RESID 142 (K): CB 33.043 33.043 33.549 -0.506 RESID 142 (K): H 7.794 7.794 9.206 -1.412 RESID 143 (N): N 113.688 113.688 116.533 -2.845 RESID 143 (N): HA 4.820 4.820 4.930 -0.110 RESID 143 (N): CA 51.678 51.678 52.544 -0.866 RESID 143 (N): CB 37.159 37.159 38.835 -1.676 RESID 143 (N): H 8.120 8.120 7.995 0.125 RESID 144 (N): N 115.756 115.756 117.230 -1.474 RESID 144 (N): HA 4.507 4.507 4.349 0.158 RESID 144 (N): CA 55.071 55.071 54.300 0.771 RESID 144 (N): CB 38.019 38.019 37.428 0.591 RESID 144 (N): H 7.734 7.734 8.300 -0.566 RESID 145 (D): N 118.420 118.420 117.322 1.098 RESID 145 (D): HA 4.726 4.726 4.484 0.242 RESID 145 (D): CA 52.984 52.984 55.242 -2.258 RESID 145 (D): CB 40.965 40.965 41.125 -0.160 RESID 145 (D): H 8.691 8.691 8.286 0.405 RESID 146 (G): N 112.933 112.933 106.271 6.662 RESID 146 (G): CA 45.766 45.766 44.791 0.975 RESID 146 (G): H 10.308 10.308 8.717 1.591 RESID 147 (R): N 115.573 115.573 118.668 -3.095 RESID 147 (R): HA 4.925 4.925 4.860 0.065 RESID 147 (R): CA 53.951 53.951 54.685 -0.734 RESID 147 (R): CB 34.378 34.378 34.007 0.371 RESID 147 (R): H 7.695 7.695 8.483 -0.788 RESID 148 (I): N 126.115 126.115 124.407 1.708 RESID 148 (I): HA 5.076 5.076 4.498 0.578 RESID 148 (I): CA 60.559 60.559 61.163 -0.604 RESID 148 (I): CB 39.997 39.997 38.620 1.377 RESID 148 (I): H 9.437 9.437 9.229 0.208 RESID 149 (D): N 129.275 129.275 129.040 0.235 RESID 149 (D): HA 5.183 5.183 5.236 -0.053 RESID 149 (D): CA 52.504 52.504 53.237 -0.733 RESID 149 (D): CB 41.901 41.901 43.599 -1.698 RESID 149 (D): H 9.393 9.393 8.865 0.528 RESID 150 (Y): N 118.691 118.691 122.331 -3.640 RESID 150 (Y): CA 62.189 62.189 62.218 -0.029 RESID 150 (Y): CB 38.089 38.089 38.173 -0.084 RESID 150 (Y): H 8.447 8.447 9.076 -0.629 RESID 151 (D): N 118.110 118.110 117.441 0.669 RESID 151 (D): HA 4.085 4.085 4.318 -0.233 RESID 151 (D): CA 57.946 57.946 58.102 -0.156 RESID 151 (D): CB 40.624 40.624 40.656 -0.032 RESID 151 (D): H 7.751 7.751 8.844 -1.093 RESID 152 (E): N 120.442 120.442 120.405 0.037 RESID 152 (E): HA 4.044 4.044 4.074 -0.030 RESID 152 (E): CA 58.684 58.684 59.099 -0.415 RESID 152 (E): CB 29.709 29.709 29.791 -0.082 RESID 152 (E): H 8.886 8.886 7.792 1.094 RESID 153 (F): N 125.249 125.249 121.948 3.301 RESID 153 (F): HA 4.020 4.020 4.339 -0.319 RESID 153 (F): CA 61.706 61.706 61.537 0.169 RESID 153 (F): CB 39.778 39.778 39.440 0.338 RESID 153 (F): H 9.317 9.317 8.882 0.435 RESID 154 (L): N 117.540 117.540 119.748 -2.208 RESID 154 (L): HA 3.672 3.672 3.815 -0.143 RESID 154 (L): CA 58.093 58.093 58.071 0.022 RESID 154 (L): CB 41.488 41.488 41.694 -0.206 RESID 154 (L): H 7.865 7.865 8.301 -0.436 RESID 155 (E): N 116.250 116.250 118.692 -2.442 RESID 155 (E): HA 4.074 4.074 3.923 0.151 RESID 155 (E): CA 58.622 58.622 59.057 -0.435 RESID 155 (E): CB 29.820 29.820 29.209 0.611 RESID 155 (E): H 6.918 6.918 7.727 -0.809 RESID 156 (F): N 122.258 122.258 120.039 2.219 RESID 156 (F): HA 4.599 4.599 4.184 0.415 RESID 156 (F): CA 58.937 58.937 61.143 -2.206 RESID 156 (F): CB 40.804 40.804 39.031 1.773 RESID 156 (F): H 8.613 8.613 7.788 0.825 RESID 157 (M): N 111.726 111.726 111.825 -0.099 RESID 157 (M): HA 4.350 4.350 4.658 -0.308 RESID 157 (M): CA 52.981 52.981 54.240 -1.259 RESID 157 (M): CB 32.414 32.414 32.334 0.080 RESID 157 (M): H 7.472 7.472 7.326 0.146 RESID 158 (K): N 123.754 123.754 122.853 0.901 RESID 158 (K): HA 4.006 4.006 4.195 -0.189 RESID 158 (K): CA 58.607 58.607 55.907 2.700 RESID 158 (K): CB 32.188 32.188 30.648 1.540 RESID 158 (K): H 7.152 7.152 7.836 -0.684 RESID 159 (G): N 112.975 112.975 113.975 -1.000 RESID 159 (G): CA 45.495 45.495 45.317 0.178 RESID 159 (G): H 8.862 8.862 8.300 0.562 RESID 160 (V): N 121.510 121.510 119.497 2.013 RESID 160 (V): HA 3.784 3.784 4.238 -0.454 RESID 160 (V): CA 63.251 63.251 60.974 2.277 RESID 160 (V): CB 31.976 31.976 34.528 -2.552 RESID 160 (V): H 7.413 7.413 7.265 0.148 N HA C CA CB H RESID 92 (K): -1.643 0.071 ----- -1.741 0.153 -0.435 RESID 93 (S): 0.515 0.076 ----- -3.410 1.889 0.026 RESID 94 (E): 1.341 -0.010 ----- -0.392 0.179 -0.123 RESID 95 (E): -1.016 0.102 ----- -0.153 -0.089 0.754 RESID 96 (E): 1.404 0.197 ----- -0.294 0.293 -0.029 RESID 97 (L): 0.925 0.131 ----- -0.259 0.810 -0.079 RESID 98 (S): -1.084 -0.111 ----- -1.349 -0.339 0.205 RESID 99 (D): -1.012 0.255 ----- -0.100 0.280 -0.284 RESID 100 (L): -1.900 0.123 ----- 0.442 -0.531 0.156 RESID 101 (F): 0.868 -0.122 ----- 0.551 0.132 0.107 RESID 102 (R): -4.513 0.019 ----- -0.214 0.006 -1.093 RESID 103 (M): -1.771 0.152 ----- -2.417 1.759 -0.546 RESID 104 (F): -4.424 0.102 ----- -1.182 2.576 -0.274 RESID 105 (D): -2.310 -0.231 ----- -1.836 -1.220 -0.261 RESID 106 (K): -2.666 0.041 ----- -0.125 0.714 -0.791 RESID 107 (N): -1.458 -0.067 ----- -0.680 -1.539 0.258 RESID 108 (A): -0.782 0.200 ----- 0.683 -0.561 0.072 RESID 109 (D): 1.358 0.256 ----- -1.518 -0.400 0.157 RESID 110 (G): 6.412 ----- ----- 0.115 ----- 2.340 RESID 111 (Y): -1.828 -0.003 ----- -0.740 1.393 -0.855 RESID 112 (I): 3.591 0.403 ----- 1.148 2.222 0.432 RESID 113 (D): 1.245 -0.163 ----- -0.151 -2.275 0.006 RESID 114 (L): -3.472 -0.004 ----- -0.667 0.690 -0.475 RESID 115 (D): -0.676 0.072 ----- -0.207 -0.064 -0.695 RESID 116 (E): 1.968 -0.049 ----- -0.103 -0.324 1.105 RESID 117 (L): 3.207 -0.282 ----- 0.366 0.485 0.364 RESID 118 (K): -0.624 -0.179 ----- 1.818 0.602 0.119 RESID 119 (I): -1.532 -0.329 ----- 0.226 0.542 0.378 RESID 120 (M): -1.199 0.190 ----- -2.400 -0.745 0.061 RESID 121 (L): -1.871 0.005 ----- -0.215 1.116 0.314 RESID 122 (Q): 4.162 0.138 ----- 0.466 -0.680 0.675 RESID 123 (A): 0.326 0.081 ----- -0.316 -0.674 -0.176 RESID 124 (T): -10.075 -0.305 ----- 2.387 4.239 -0.385 RESID 125 (G): -4.685 ----- ----- 0.191 ----- -0.414 RESID 126 (E): -1.304 -0.048 ----- -1.360 0.346 -1.084 RESID 127 (T): 4.615 -0.152 ----- 1.803 -1.145 0.448 RESID 128 (I): 7.092 0.194 ----- -1.808 -1.424 0.034 RESID 129 (T): 0.280 ----- ----- -0.988 -0.052 0.910 RESID 130 (E): -3.842 0.171 ----- -0.765 -0.258 -0.108 RESID 131 (D): 0.445 -0.004 ----- 0.226 1.267 -0.749 RESID 132 (D): -0.658 -0.161 ----- 1.687 2.335 -0.947 RESID 133 (I): -4.279 -0.314 ----- -0.270 0.819 -0.370 RESID 134 (E): -1.982 -0.124 ----- 0.145 0.895 0.641 RESID 135 (E): -3.237 0.143 ----- 0.063 0.090 -0.041 RESID 136 (L): 0.139 0.123 ----- 0.452 0.317 -0.627 RESID 137 (M): -1.194 0.195 ----- -0.785 -1.478 0.416 RESID 138 (K): -1.077 0.061 ----- -0.189 0.881 0.245 RESID 139 (D): -0.799 0.045 ----- 0.502 2.642 -0.375 RESID 140 (G): -3.990 ----- ----- 0.437 ----- -0.291 RESID 141 (D): 0.590 -0.570 ----- -0.636 -3.080 0.759 RESID 142 (K): 3.382 -0.272 ----- 1.022 -0.506 -1.412 RESID 143 (N): -2.845 -0.110 ----- -0.866 -1.676 0.125 RESID 144 (N): -1.474 0.158 ----- 0.771 0.591 -0.566 RESID 145 (D): 1.098 0.242 ----- -2.258 -0.160 0.405 RESID 146 (G): 6.662 ----- ----- 0.975 ----- 1.591 RESID 147 (R): -3.095 0.065 ----- -0.734 0.371 -0.788 RESID 148 (I): 1.708 0.578 ----- -0.604 1.377 0.208 RESID 149 (D): 0.235 -0.053 ----- -0.733 -1.698 0.528 RESID 150 (Y): -3.640 ----- ----- -0.029 -0.084 -0.629 RESID 151 (D): 0.669 -0.233 ----- -0.156 -0.032 -1.093 RESID 152 (E): 0.037 -0.030 ----- -0.415 -0.082 1.094 RESID 153 (F): 3.301 -0.319 ----- 0.169 0.338 0.435 RESID 154 (L): -2.208 -0.143 ----- 0.022 -0.206 -0.436 RESID 155 (E): -2.442 0.151 ----- -0.435 0.611 -0.809 RESID 156 (F): 2.219 0.415 ----- -2.206 1.773 0.825 RESID 157 (M): -0.099 -0.308 ----- -1.259 0.080 0.146 RESID 158 (K): 0.901 -0.189 ----- 2.700 1.540 -0.684 RESID 159 (G): -1.000 ----- ----- 0.178 ----- 0.562 RESID 160 (V): 2.013 -0.454 ----- 2.277 -2.552 0.148 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 69 Average Difference: 0.391 +/- 2.885 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 73 Average Difference: -0.005 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 70 Average Difference: 0.224 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 64 Average Difference: -0.195 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 69 Average Difference: 0.013 +/- 0.661 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.297 -0.521 RESID 92 (K): N 120.954 120.954 120.797 0.157 RESID 92 (K): HA 4.449 4.449 4.614 -0.165 RESID 92 (K): CA 56.029 56.029 55.050 0.979 RESID 92 (K): CB 33.625 33.625 33.901 -0.276 RESID 92 (K): H 8.563 8.563 7.896 0.667 RESID 93 (S): N 117.474 117.474 122.870 -5.396 RESID 93 (S): HA 4.479 4.479 4.237 0.242 RESID 93 (S): CA 58.220 58.220 61.498 -3.278 RESID 93 (S): CB 64.723 64.723 62.901 1.821 RESID 93 (S): H 8.800 8.800 8.904 -0.104 RESID 94 (E): N 122.076 122.076 121.020 1.056 RESID 94 (E): HA 4.054 4.054 4.107 -0.053 RESID 94 (E): CA 59.720 59.720 60.001 -0.281 RESID 94 (E): CB 29.250 29.250 28.896 0.354 RESID 94 (E): H 8.865 8.865 8.886 -0.021 RESID 95 (E): N 119.442 119.442 118.916 0.526 RESID 95 (E): HA 4.126 4.126 4.114 0.012 RESID 95 (E): CA 59.393 59.393 59.871 -0.478 RESID 95 (E): CB 29.375 29.375 29.409 -0.034 RESID 95 (E): H 8.572 8.572 8.856 -0.284 RESID 96 (E): N 120.540 120.540 119.604 0.936 RESID 96 (E): HA 4.308 4.308 4.153 0.155 RESID 96 (E): CA 59.009 59.009 59.078 -0.069 RESID 96 (E): CB 30.142 30.142 29.581 0.561 RESID 96 (E): H 8.040 8.040 7.833 0.207 RESID 97 (L): N 119.593 119.593 121.926 -2.333 RESID 97 (L): HA 4.304 4.304 4.105 0.199 RESID 97 (L): CA 58.587 58.587 58.702 -0.114 RESID 97 (L): CB 41.992 41.992 42.048 -0.056 RESID 97 (L): H 8.535 8.535 7.903 0.632 RESID 98 (S): N 115.745 115.745 114.509 1.236 RESID 98 (S): HA 4.298 4.298 4.425 -0.127 RESID 98 (S): CA 62.049 62.049 62.534 -0.485 RESID 98 (S): CB 62.337 62.337 62.544 -0.207 RESID 98 (S): H 8.609 8.609 8.954 -0.345 RESID 99 (D): N 121.711 121.711 123.880 -2.169 RESID 99 (D): HA 4.711 4.711 4.514 0.197 RESID 99 (D): CA 57.402 57.402 57.038 0.364 RESID 99 (D): CB 41.313 41.313 40.821 0.492 RESID 99 (D): H 7.570 7.570 7.673 -0.103 RESID 100 (L): N 118.089 118.089 121.195 -3.106 RESID 100 (L): HA 4.158 4.158 4.191 -0.033 RESID 100 (L): CA 58.255 58.255 58.181 0.075 RESID 100 (L): CB 41.445 41.445 42.141 -0.695 RESID 100 (L): H 8.163 8.163 8.393 -0.230 RESID 101 (F): N 120.462 120.462 119.434 1.028 RESID 101 (F): HA 3.677 3.677 3.294 0.383 RESID 101 (F): CA 62.234 62.234 61.769 0.465 RESID 101 (F): CB 39.250 39.250 38.702 0.548 RESID 101 (F): H 8.757 8.757 8.689 0.068 RESID 102 (R): N 115.513 115.513 118.693 -3.180 RESID 102 (R): HA 3.997 3.997 3.832 0.165 RESID 102 (R): CA 59.140 59.140 59.331 -0.191 RESID 102 (R): CB 30.382 30.382 30.195 0.187 RESID 102 (R): H 7.484 7.484 8.414 -0.930 RESID 103 (M): N 114.224 114.224 118.405 -4.181 RESID 103 (M): HA 4.374 4.374 4.174 0.200 RESID 103 (M): CA 55.930 55.930 57.944 -2.014 RESID 103 (M): CB 34.125 34.125 32.224 1.901 RESID 103 (M): H 7.609 7.609 7.881 -0.272 RESID 104 (F): N 115.069 115.069 119.555 -4.486 RESID 104 (F): HA 4.285 4.285 4.171 0.114 RESID 104 (F): CA 59.418 59.418 61.595 -2.177 RESID 104 (F): CB 41.679 41.679 38.883 2.796 RESID 104 (F): H 7.377 7.377 8.393 -1.016 RESID 105 (D): N 116.734 116.734 117.977 -1.243 RESID 105 (D): HA 4.435 4.435 4.598 -0.163 RESID 105 (D): CA 52.274 52.274 55.535 -3.261 RESID 105 (D): CB 38.893 38.893 41.825 -2.932 RESID 105 (D): H 7.289 7.289 7.830 -0.541 RESID 106 (K): N 124.254 124.254 123.805 0.449 RESID 106 (K): HA 4.039 4.039 4.420 -0.381 RESID 106 (K): CA 58.295 58.295 56.980 1.315 RESID 106 (K): CB 32.962 32.962 34.035 -1.073 RESID 106 (K): H 7.504 7.504 9.252 -1.748 RESID 107 (N): N 113.629 113.629 117.374 -3.745 RESID 107 (N): HA 4.740 4.740 4.723 0.017 RESID 107 (N): CA 51.707 51.707 52.860 -1.153 RESID 107 (N): CB 36.915 36.915 39.022 -2.107 RESID 107 (N): H 8.018 8.018 7.887 0.131 RESID 108 (A): N 121.355 121.355 121.002 0.353 RESID 108 (A): HA 4.101 4.101 3.990 0.111 RESID 108 (A): CA 54.195 54.195 53.525 0.670 RESID 108 (A): CB 17.012 17.012 16.969 0.043 RESID 108 (A): H 7.821 7.821 8.386 -0.565 RESID 109 (D): N 118.373 118.373 117.284 1.089 RESID 109 (D): HA 4.708 4.708 4.492 0.216 RESID 109 (D): CA 53.232 53.232 54.595 -1.363 RESID 109 (D): CB 40.916 40.916 41.379 -0.463 RESID 109 (D): H 8.536 8.536 8.094 0.442 RESID 110 (G): N 112.185 112.185 107.494 4.691 RESID 110 (G): CA 44.998 44.998 45.102 -0.104 RESID 110 (G): H 10.403 10.403 8.261 2.142 RESID 111 (Y): N 115.630 115.630 118.581 -2.951 RESID 111 (Y): HA 5.185 5.185 5.468 -0.283 RESID 111 (Y): CA 56.106 56.106 57.055 -0.949 RESID 111 (Y): CB 43.080 43.080 42.768 0.312 RESID 111 (Y): H 8.014 8.014 8.558 -0.544 RESID 112 (I): N 125.631 125.631 120.506 5.125 RESID 112 (I): HA 4.767 4.767 4.323 0.444 RESID 112 (I): CA 60.581 60.581 60.575 0.006 RESID 112 (I): CB 38.844 38.844 39.609 -0.765 RESID 112 (I): H 9.843 9.843 9.052 0.791 RESID 113 (D): N 128.285 128.285 125.678 2.607 RESID 113 (D): HA 4.971 4.971 5.079 -0.108 RESID 113 (D): CA 51.938 51.938 51.818 0.120 RESID 113 (D): CB 42.185 42.185 44.246 -2.061 RESID 113 (D): H 9.041 9.041 7.784 1.257 RESID 114 (L): N 118.696 118.696 121.105 -2.409 RESID 114 (L): HA 3.999 3.999 4.008 -0.009 RESID 114 (L): CA 58.887 58.887 58.736 0.151 RESID 114 (L): CB 42.687 42.687 42.194 0.493 RESID 114 (L): H 8.537 8.537 8.701 -0.164 RESID 115 (D): N 118.268 118.268 118.845 -0.577 RESID 115 (D): HA 4.392 4.392 4.298 0.094 RESID 115 (D): CA 57.908 57.908 57.696 0.212 RESID 115 (D): CB 40.628 40.628 40.313 0.315 RESID 115 (D): H 7.923 7.923 8.409 -0.486 RESID 116 (E): N 121.343 121.343 119.191 2.152 RESID 116 (E): HA 4.012 4.012 4.032 -0.020 RESID 116 (E): CA 59.192 59.192 59.181 0.011 RESID 116 (E): CB 29.445 29.445 29.530 -0.085 RESID 116 (E): H 8.669 8.669 8.348 0.321 RESID 117 (L): N 121.233 121.233 118.107 3.126 RESID 117 (L): HA 4.116 4.116 4.318 -0.202 RESID 117 (L): CA 58.500 58.500 58.155 0.345 RESID 117 (L): CB 42.086 42.086 41.752 0.334 RESID 117 (L): H 8.625 8.625 8.076 0.549 RESID 118 (K): N 118.773 118.773 120.790 -2.017 RESID 118 (K): HA 3.833 3.833 3.984 -0.151 RESID 118 (K): CA 61.285 61.285 59.552 1.733 RESID 118 (K): CB 32.541 32.541 32.315 0.226 RESID 118 (K): H 8.612 8.612 8.184 0.428 RESID 119 (I): N 119.363 119.363 119.880 -0.517 RESID 119 (I): HA 3.817 3.817 4.029 -0.212 RESID 119 (I): CA 64.990 64.990 64.785 0.205 RESID 119 (I): CB 38.351 38.351 37.706 0.645 RESID 119 (I): H 8.180 8.180 8.318 -0.138 RESID 120 (M): N 119.360 119.360 118.928 0.432 RESID 120 (M): HA 4.235 4.235 4.024 0.211 RESID 120 (M): CA 57.142 57.142 57.601 -0.459 RESID 120 (M): CB 31.809 31.809 31.373 0.436 RESID 120 (M): H 7.516 7.516 7.341 0.175 RESID 121 (L): N 117.913 117.913 120.501 -2.588 RESID 121 (L): HA 4.040 4.040 4.010 0.030 RESID 121 (L): CA 57.523 57.523 57.727 -0.205 RESID 121 (L): CB 41.838 41.838 41.265 0.573 RESID 121 (L): H 8.512 8.512 7.879 0.633 RESID 122 (Q): N 120.716 120.716 118.685 2.031 RESID 122 (Q): HA 4.121 4.121 3.945 0.176 RESID 122 (Q): CA 58.758 58.758 58.707 0.051 RESID 122 (Q): CB 28.098 28.098 28.463 -0.365 RESID 122 (Q): H 8.844 8.844 8.465 0.379 RESID 123 (A): N 121.242 121.242 121.073 0.169 RESID 123 (A): HA 4.329 4.329 4.156 0.173 RESID 123 (A): CA 53.629 53.629 54.539 -0.910 RESID 123 (A): CB 18.450 18.450 18.785 -0.334 RESID 123 (A): H 7.603 7.603 7.930 -0.327 RESID 124 (T): N 106.738 106.738 109.797 -3.059 RESID 124 (T): HA 4.059 4.059 4.181 -0.122 RESID 124 (T): CA 64.094 64.094 62.970 1.124 RESID 124 (T): CB 71.288 71.288 69.885 1.403 RESID 124 (T): H 7.506 7.506 7.924 -0.418 RESID 125 (G): N 108.305 108.305 110.577 -2.272 RESID 125 (G): CA 45.617 45.617 45.146 0.471 RESID 125 (G): H 7.694 7.694 8.603 -0.909 RESID 126 (E): N 120.089 120.089 119.547 0.542 RESID 126 (E): HA 4.316 4.316 4.587 -0.271 RESID 126 (E): CA 55.105 55.105 55.043 0.062 RESID 126 (E): CB 31.138 31.138 30.404 0.734 RESID 126 (E): H 7.518 7.518 7.591 -0.073 RESID 127 (T): N 119.909 119.909 107.977 11.932 RESID 127 (T): HA 4.445 4.445 4.168 0.277 RESID 127 (T): CA 63.529 63.529 63.193 0.336 RESID 127 (T): CB 68.673 68.673 66.937 1.736 RESID 127 (T): H 8.662 8.662 8.723 -0.061 RESID 128 (I): N 128.706 128.706 118.665 10.041 RESID 128 (I): HA 4.659 4.659 3.927 0.732 RESID 128 (I): CA 57.681 57.681 61.890 -4.209 RESID 128 (I): CB 38.375 38.375 38.230 0.145 RESID 128 (I): H 8.389 8.389 8.216 0.173 RESID 129 (T): N 119.843 119.843 116.667 3.176 RESID 129 (T): CA 59.858 59.858 62.556 -2.698 RESID 129 (T): CB 72.300 72.300 69.347 2.953 RESID 129 (T): H 9.704 9.704 7.538 2.166 RESID 130 (E): N 119.739 119.739 125.256 -5.517 RESID 130 (E): HA 4.047 4.047 3.874 0.173 RESID 130 (E): CA 59.836 59.836 60.500 -0.664 RESID 130 (E): CB 29.180 29.180 29.439 -0.259 RESID 130 (E): H 8.929 8.929 9.014 -0.085 RESID 131 (D): N 117.673 117.673 118.990 -1.317 RESID 131 (D): HA 4.384 4.384 4.360 0.024 RESID 131 (D): CA 57.425 57.425 57.880 -0.455 RESID 131 (D): CB 40.892 40.892 40.048 0.844 RESID 131 (D): H 7.845 7.845 8.738 -0.893 RESID 132 (D): N 119.902 119.902 120.039 -0.137 RESID 132 (D): HA 4.231 4.231 4.473 -0.242 RESID 132 (D): CA 58.230 58.230 57.037 1.193 RESID 132 (D): CB 42.100 42.100 40.705 1.395 RESID 132 (D): H 7.591 7.591 7.666 -0.075 RESID 133 (I): N 116.627 116.627 120.658 -4.031 RESID 133 (I): HA 3.346 3.346 3.660 -0.314 RESID 133 (I): CA 65.415 65.415 65.515 -0.100 RESID 133 (I): CB 38.755 38.755 37.966 0.789 RESID 133 (I): H 7.189 7.189 7.849 -0.660 RESID 134 (E): N 117.867 117.867 120.081 -2.214 RESID 134 (E): HA 3.902 3.902 3.941 -0.039 RESID 134 (E): CA 59.605 59.605 60.254 -0.649 RESID 134 (E): CB 30.123 30.123 29.619 0.504 RESID 134 (E): H 8.163 8.163 8.701 -0.538 RESID 135 (E): N 116.298 116.298 120.048 -3.750 RESID 135 (E): HA 4.238 4.238 4.130 0.108 RESID 135 (E): CA 58.870 58.870 59.085 -0.215 RESID 135 (E): CB 29.378 29.378 29.338 0.040 RESID 135 (E): H 8.462 8.462 7.734 0.728 RESID 136 (L): N 121.022 121.022 119.785 1.237 RESID 136 (L): HA 4.269 4.269 4.180 0.089 RESID 136 (L): CA 58.502 58.502 57.942 0.560 RESID 136 (L): CB 41.826 41.826 41.824 0.002 RESID 136 (L): H 8.130 8.130 7.551 0.579 RESID 137 (M): N 118.027 118.027 119.393 -1.366 RESID 137 (M): HA 4.318 4.318 4.024 0.294 RESID 137 (M): CA 57.731 57.731 58.496 -0.765 RESID 137 (M): CB 30.559 30.559 31.994 -1.435 RESID 137 (M): H 8.200 8.200 7.851 0.349 RESID 138 (K): N 117.427 117.427 118.856 -1.429 RESID 138 (K): HA 4.071 4.071 4.037 0.034 RESID 138 (K): CA 59.012 59.012 59.632 -0.619 RESID 138 (K): CB 32.597 32.597 31.923 0.674 RESID 138 (K): H 8.073 8.073 7.700 0.373 RESID 139 (D): N 117.380 117.380 118.638 -1.258 RESID 139 (D): HA 4.388 4.388 4.540 -0.152 RESID 139 (D): CA 56.793 56.793 56.969 -0.176 RESID 139 (D): CB 43.444 43.444 41.100 2.344 RESID 139 (D): H 7.676 7.676 7.917 -0.241 RESID 140 (G): N 101.692 101.692 107.208 -5.516 RESID 140 (G): CA 46.323 46.323 46.352 -0.029 RESID 140 (G): H 7.878 7.878 8.496 -0.618 RESID 141 (D): N 120.540 120.540 120.669 -0.129 RESID 141 (D): HA 4.592 4.592 5.138 -0.546 RESID 141 (D): CA 53.303 53.303 53.423 -0.120 RESID 141 (D): CB 39.524 39.524 40.472 -0.948 RESID 141 (D): H 8.545 8.545 7.839 0.706 RESID 142 (K): N 125.906 125.906 124.161 1.745 RESID 142 (K): HA 4.177 4.177 4.438 -0.261 RESID 142 (K): CA 57.788 57.788 56.416 1.372 RESID 142 (K): CB 33.043 33.043 33.068 -0.025 RESID 142 (K): H 7.794 7.794 8.388 -0.594 RESID 143 (N): N 113.688 113.688 117.456 -3.768 RESID 143 (N): HA 4.820 4.820 4.792 0.028 RESID 143 (N): CA 51.678 51.678 52.773 -1.095 RESID 143 (N): CB 37.159 37.159 38.593 -1.434 RESID 143 (N): H 8.120 8.120 8.546 -0.426 RESID 144 (N): N 115.756 115.756 113.939 1.817 RESID 144 (N): HA 4.507 4.507 4.543 -0.036 RESID 144 (N): CA 55.071 55.071 54.377 0.694 RESID 144 (N): CB 38.019 38.019 36.400 1.619 RESID 144 (N): H 7.734 7.734 8.608 -0.874 RESID 145 (D): N 118.420 118.420 116.675 1.745 RESID 145 (D): HA 4.726 4.726 4.756 -0.030 RESID 145 (D): CA 52.984 52.984 53.033 -0.049 RESID 145 (D): CB 40.965 40.965 40.791 0.173 RESID 145 (D): H 8.691 8.691 8.169 0.522 RESID 146 (G): N 112.933 112.933 108.910 4.023 RESID 146 (G): CA 45.766 45.766 45.680 0.086 RESID 146 (G): H 10.308 10.308 8.965 1.343 RESID 147 (R): N 115.573 115.573 115.864 -0.291 RESID 147 (R): HA 4.925 4.925 4.807 0.118 RESID 147 (R): CA 53.951 53.951 53.732 0.219 RESID 147 (R): CB 34.378 34.378 32.674 1.704 RESID 147 (R): H 7.695 7.695 8.033 -0.338 RESID 148 (I): N 126.115 126.115 120.459 5.656 RESID 148 (I): HA 5.076 5.076 4.685 0.391 RESID 148 (I): CA 60.559 60.559 60.729 -0.170 RESID 148 (I): CB 39.997 39.997 38.954 1.043 RESID 148 (I): H 9.437 9.437 8.716 0.721 RESID 149 (D): N 129.275 129.275 128.104 1.171 RESID 149 (D): HA 5.183 5.183 4.525 0.658 RESID 149 (D): CA 52.504 52.504 52.098 0.406 RESID 149 (D): CB 41.901 41.901 43.618 -1.717 RESID 149 (D): H 9.393 9.393 9.011 0.382 RESID 150 (Y): N 118.691 118.691 122.007 -3.316 RESID 150 (Y): CA 62.189 62.189 62.658 -0.469 RESID 150 (Y): CB 38.089 38.089 38.261 -0.172 RESID 150 (Y): H 8.447 8.447 8.770 -0.323 RESID 151 (D): N 118.110 118.110 117.631 0.479 RESID 151 (D): HA 4.085 4.085 4.303 -0.218 RESID 151 (D): CA 57.946 57.946 57.885 0.061 RESID 151 (D): CB 40.624 40.624 39.874 0.750 RESID 151 (D): H 7.751 7.751 8.795 -1.044 RESID 152 (E): N 120.442 120.442 120.025 0.417 RESID 152 (E): HA 4.044 4.044 4.075 -0.031 RESID 152 (E): CA 58.684 58.684 59.394 -0.710 RESID 152 (E): CB 29.709 29.709 29.308 0.401 RESID 152 (E): H 8.886 8.886 8.430 0.456 RESID 153 (F): N 125.249 125.249 121.930 3.319 RESID 153 (F): HA 4.020 4.020 4.180 -0.160 RESID 153 (F): CA 61.706 61.706 61.641 0.065 RESID 153 (F): CB 39.778 39.778 39.075 0.703 RESID 153 (F): H 9.317 9.317 8.864 0.453 RESID 154 (L): N 117.540 117.540 120.719 -3.179 RESID 154 (L): HA 3.672 3.672 3.773 -0.101 RESID 154 (L): CA 58.093 58.093 58.109 -0.016 RESID 154 (L): CB 41.488 41.488 41.525 -0.037 RESID 154 (L): H 7.865 7.865 8.088 -0.223 RESID 155 (E): N 116.250 116.250 119.668 -3.418 RESID 155 (E): HA 4.074 4.074 4.028 0.046 RESID 155 (E): CA 58.622 58.622 58.732 -0.110 RESID 155 (E): CB 29.820 29.820 29.196 0.624 RESID 155 (E): H 6.918 6.918 7.903 -0.985 RESID 156 (F): N 122.258 122.258 122.817 -0.559 RESID 156 (F): HA 4.599 4.599 4.554 0.045 RESID 156 (F): CA 58.937 58.937 60.954 -2.017 RESID 156 (F): CB 40.804 40.804 39.138 1.666 RESID 156 (F): H 8.613 8.613 8.666 -0.053 RESID 157 (M): N 111.726 111.726 115.777 -4.051 RESID 157 (M): HA 4.350 4.350 3.670 0.680 RESID 157 (M): CA 52.981 52.981 58.774 -5.793 RESID 157 (M): CB 32.414 32.414 31.648 0.766 RESID 157 (M): H 7.472 7.472 8.199 -0.727 RESID 158 (K): N 123.754 123.754 118.370 5.384 RESID 158 (K): HA 4.006 4.006 3.984 0.022 RESID 158 (K): CA 58.607 58.607 58.318 0.289 RESID 158 (K): CB 32.188 32.188 31.978 0.210 RESID 158 (K): H 7.152 7.152 7.232 -0.080 RESID 159 (G): N 112.975 112.975 105.645 7.330 RESID 159 (G): CA 45.495 45.495 45.700 -0.205 RESID 159 (G): H 8.862 8.862 7.746 1.116 RESID 160 (V): N 121.510 121.510 115.383 6.127 RESID 160 (V): HA 3.784 3.784 4.352 -0.568 RESID 160 (V): CA 63.251 63.251 59.363 3.888 RESID 160 (V): CB 31.976 31.976 34.070 -2.094 RESID 160 (V): H 7.413 7.413 7.034 0.379 N HA C CA CB H RESID 92 (K): 0.157 -0.165 ----- 0.979 -0.276 0.667 RESID 93 (S): -5.396 0.242 ----- -3.278 1.821 -0.104 RESID 94 (E): 1.056 -0.053 ----- -0.281 0.354 -0.021 RESID 95 (E): 0.526 0.012 ----- -0.478 -0.034 -0.284 RESID 96 (E): 0.936 0.155 ----- -0.069 0.561 0.207 RESID 97 (L): -2.333 0.199 ----- -0.114 -0.056 0.632 RESID 98 (S): 1.236 -0.127 ----- -0.485 -0.207 -0.345 RESID 99 (D): -2.169 0.197 ----- 0.364 0.492 -0.103 RESID 100 (L): -3.106 -0.033 ----- 0.075 -0.695 -0.230 RESID 101 (F): 1.028 0.383 ----- 0.465 0.548 0.068 RESID 102 (R): -3.180 0.165 ----- -0.191 0.187 -0.930 RESID 103 (M): -4.181 0.200 ----- -2.014 1.901 -0.272 RESID 104 (F): -4.486 0.114 ----- -2.177 2.796 -1.016 RESID 105 (D): -1.243 -0.163 ----- -3.261 -2.932 -0.541 RESID 106 (K): 0.449 -0.381 ----- 1.315 -1.073 -1.748 RESID 107 (N): -3.745 0.017 ----- -1.153 -2.107 0.131 RESID 108 (A): 0.353 0.111 ----- 0.670 0.043 -0.565 RESID 109 (D): 1.089 0.216 ----- -1.363 -0.463 0.442 RESID 110 (G): 4.691 ----- ----- -0.104 ----- 2.142 RESID 111 (Y): -2.951 -0.283 ----- -0.949 0.312 -0.544 RESID 112 (I): 5.125 0.444 ----- 0.006 -0.765 0.791 RESID 113 (D): 2.607 -0.108 ----- 0.120 -2.061 1.257 RESID 114 (L): -2.409 -0.009 ----- 0.151 0.493 -0.164 RESID 115 (D): -0.577 0.094 ----- 0.212 0.315 -0.486 RESID 116 (E): 2.152 -0.020 ----- 0.011 -0.085 0.321 RESID 117 (L): 3.126 -0.202 ----- 0.345 0.334 0.549 RESID 118 (K): -2.017 -0.151 ----- 1.733 0.226 0.428 RESID 119 (I): -0.517 -0.212 ----- 0.205 0.645 -0.138 RESID 120 (M): 0.432 0.211 ----- -0.459 0.436 0.175 RESID 121 (L): -2.588 0.030 ----- -0.205 0.573 0.633 RESID 122 (Q): 2.031 0.176 ----- 0.051 -0.365 0.379 RESID 123 (A): 0.169 0.173 ----- -0.910 -0.334 -0.327 RESID 124 (T): -3.059 -0.122 ----- 1.124 1.403 -0.418 RESID 125 (G): -2.272 ----- ----- 0.471 ----- -0.909 RESID 126 (E): 0.542 -0.271 ----- 0.062 0.734 -0.073 RESID 127 (T): 11.932 0.277 ----- 0.336 1.736 -0.061 RESID 128 (I): 10.041 0.732 ----- -4.209 0.145 0.173 RESID 129 (T): 3.176 ----- ----- -2.698 2.953 2.166 RESID 130 (E): -5.517 0.173 ----- -0.664 -0.259 -0.085 RESID 131 (D): -1.317 0.024 ----- -0.455 0.844 -0.893 RESID 132 (D): -0.137 -0.242 ----- 1.193 1.395 -0.075 RESID 133 (I): -4.031 -0.314 ----- -0.100 0.789 -0.660 RESID 134 (E): -2.214 -0.039 ----- -0.649 0.504 -0.538 RESID 135 (E): -3.750 0.108 ----- -0.215 0.040 0.728 RESID 136 (L): 1.237 0.089 ----- 0.560 0.002 0.579 RESID 137 (M): -1.366 0.294 ----- -0.765 -1.435 0.349 RESID 138 (K): -1.429 0.034 ----- -0.619 0.674 0.373 RESID 139 (D): -1.258 -0.152 ----- -0.176 2.344 -0.241 RESID 140 (G): -5.516 ----- ----- -0.029 ----- -0.618 RESID 141 (D): -0.129 -0.546 ----- -0.120 -0.948 0.706 RESID 142 (K): 1.745 -0.261 ----- 1.372 -0.025 -0.594 RESID 143 (N): -3.768 0.028 ----- -1.095 -1.434 -0.426 RESID 144 (N): 1.817 -0.036 ----- 0.694 1.619 -0.874 RESID 145 (D): 1.745 -0.030 ----- -0.049 0.173 0.522 RESID 146 (G): 4.023 ----- ----- 0.086 ----- 1.343 RESID 147 (R): -0.291 0.118 ----- 0.219 1.704 -0.338 RESID 148 (I): 5.656 0.391 ----- -0.170 1.043 0.721 RESID 149 (D): 1.171 0.658 ----- 0.406 -1.717 0.382 RESID 150 (Y): -3.316 ----- ----- -0.469 -0.172 -0.323 RESID 151 (D): 0.479 -0.218 ----- 0.061 0.750 -1.044 RESID 152 (E): 0.417 -0.031 ----- -0.710 0.401 0.456 RESID 153 (F): 3.319 -0.160 ----- 0.065 0.703 0.453 RESID 154 (L): -3.179 -0.101 ----- -0.016 -0.037 -0.223 RESID 155 (E): -3.418 0.046 ----- -0.110 0.624 -0.985 RESID 156 (F): -0.559 0.045 ----- -2.017 1.666 -0.053 RESID 157 (M): -4.051 0.680 ----- -5.793 0.766 -0.727 RESID 158 (K): 5.384 0.022 ----- 0.289 0.210 -0.080 RESID 159 (G): 7.330 ----- ----- -0.205 ----- 1.116 RESID 160 (V): 6.127 -0.568 ----- 3.888 -2.094 0.379 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 69 Average Difference: -0.027 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 73 Average Difference: -0.042 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 70 Average Difference: 0.312 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 64 Average Difference: -0.245 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 69 Average Difference: -0.018 +/- 0.704 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.150 -0.374 RESID 92 (K): N 120.954 120.954 121.346 -0.392 RESID 92 (K): HA 4.449 4.449 4.337 0.112 RESID 92 (K): CA 56.029 56.029 57.371 -1.342 RESID 92 (K): CB 33.625 33.625 33.347 0.278 RESID 92 (K): H 8.563 8.563 9.110 -0.547 RESID 93 (S): N 117.474 117.474 111.049 6.425 RESID 93 (S): HA 4.479 4.479 4.581 -0.102 RESID 93 (S): CA 58.220 58.220 58.057 0.163 RESID 93 (S): CB 64.723 64.723 64.014 0.709 RESID 93 (S): H 8.800 8.800 7.641 1.159 RESID 94 (E): N 122.076 122.076 121.763 0.313 RESID 94 (E): HA 4.054 4.054 4.119 -0.065 RESID 94 (E): CA 59.720 59.720 59.806 -0.086 RESID 94 (E): CB 29.250 29.250 29.525 -0.275 RESID 94 (E): H 8.865 8.865 8.788 0.077 RESID 95 (E): N 119.442 119.442 118.362 1.080 RESID 95 (E): HA 4.126 4.126 3.922 0.204 RESID 95 (E): CA 59.393 59.393 59.540 -0.147 RESID 95 (E): CB 29.375 29.375 28.583 0.792 RESID 95 (E): H 8.572 8.572 9.003 -0.431 RESID 96 (E): N 120.540 120.540 119.580 0.960 RESID 96 (E): HA 4.308 4.308 4.110 0.198 RESID 96 (E): CA 59.009 59.009 58.489 0.520 RESID 96 (E): CB 30.142 30.142 29.407 0.735 RESID 96 (E): H 8.040 8.040 7.659 0.381 RESID 97 (L): N 119.593 119.593 121.827 -2.234 RESID 97 (L): HA 4.304 4.304 4.137 0.167 RESID 97 (L): CA 58.587 58.587 58.248 0.339 RESID 97 (L): CB 41.992 41.992 42.022 -0.029 RESID 97 (L): H 8.535 8.535 7.520 1.015 RESID 98 (S): N 115.745 115.745 115.746 -0.001 RESID 98 (S): HA 4.298 4.298 3.794 0.504 RESID 98 (S): CA 62.049 62.049 63.009 -0.960 RESID 98 (S): CB 62.337 62.337 62.367 -0.030 RESID 98 (S): H 8.609 8.609 8.906 -0.297 RESID 99 (D): N 121.711 121.711 122.468 -0.757 RESID 99 (D): HA 4.711 4.711 4.398 0.313 RESID 99 (D): CA 57.402 57.402 57.434 -0.032 RESID 99 (D): CB 41.313 41.313 40.960 0.353 RESID 99 (D): H 7.570 7.570 7.722 -0.152 RESID 100 (L): N 118.089 118.089 120.877 -2.788 RESID 100 (L): HA 4.158 4.158 4.147 0.011 RESID 100 (L): CA 58.255 58.255 58.136 0.119 RESID 100 (L): CB 41.445 41.445 42.075 -0.630 RESID 100 (L): H 8.163 8.163 7.703 0.460 RESID 101 (F): N 120.462 120.462 119.360 1.102 RESID 101 (F): HA 3.677 3.677 3.529 0.148 RESID 101 (F): CA 62.234 62.234 61.254 0.980 RESID 101 (F): CB 39.250 39.250 38.901 0.349 RESID 101 (F): H 8.757 8.757 8.480 0.277 RESID 102 (R): N 115.513 115.513 119.817 -4.304 RESID 102 (R): HA 3.997 3.997 3.770 0.227 RESID 102 (R): CA 59.140 59.140 59.264 -0.124 RESID 102 (R): CB 30.382 30.382 30.218 0.164 RESID 102 (R): H 7.484 7.484 8.530 -1.046 RESID 103 (M): N 114.224 114.224 114.969 -0.745 RESID 103 (M): HA 4.374 4.374 4.205 0.169 RESID 103 (M): CA 55.930 55.930 58.088 -2.158 RESID 103 (M): CB 34.125 34.125 32.606 1.519 RESID 103 (M): H 7.609 7.609 7.737 -0.128 RESID 104 (F): N 115.069 115.069 119.621 -4.552 RESID 104 (F): HA 4.285 4.285 4.203 0.082 RESID 104 (F): CA 59.418 59.418 60.615 -1.197 RESID 104 (F): CB 41.679 41.679 38.980 2.699 RESID 104 (F): H 7.377 7.377 7.326 0.051 RESID 105 (D): N 116.734 116.734 116.338 0.396 RESID 105 (D): HA 4.435 4.435 4.613 -0.178 RESID 105 (D): CA 52.274 52.274 54.444 -2.170 RESID 105 (D): CB 38.893 38.893 41.335 -2.442 RESID 105 (D): H 7.289 7.289 7.342 -0.053 RESID 106 (K): N 124.254 124.254 124.640 -0.386 RESID 106 (K): HA 4.039 4.039 4.284 -0.245 RESID 106 (K): CA 58.295 58.295 56.995 1.300 RESID 106 (K): CB 32.962 32.962 32.901 0.062 RESID 106 (K): H 7.504 7.504 8.527 -1.023 RESID 107 (N): N 113.629 113.629 117.204 -3.575 RESID 107 (N): HA 4.740 4.740 4.744 -0.004 RESID 107 (N): CA 51.707 51.707 53.161 -1.454 RESID 107 (N): CB 36.915 36.915 38.491 -1.576 RESID 107 (N): H 8.018 8.018 8.512 -0.494 RESID 108 (A): N 121.355 121.355 119.338 2.017 RESID 108 (A): HA 4.101 4.101 3.987 0.114 RESID 108 (A): CA 54.195 54.195 53.677 0.518 RESID 108 (A): CB 17.012 17.012 16.524 0.488 RESID 108 (A): H 7.821 7.821 7.529 0.292 RESID 109 (D): N 118.373 118.373 117.198 1.175 RESID 109 (D): HA 4.708 4.708 4.549 0.159 RESID 109 (D): CA 53.232 53.232 54.392 -1.160 RESID 109 (D): CB 40.916 40.916 41.335 -0.419 RESID 109 (D): H 8.536 8.536 8.248 0.288 RESID 110 (G): N 112.185 112.185 107.997 4.188 RESID 110 (G): CA 44.998 44.998 44.945 0.053 RESID 110 (G): H 10.403 10.403 8.605 1.798 RESID 111 (Y): N 115.630 115.630 117.723 -2.093 RESID 111 (Y): HA 5.185 5.185 5.281 -0.096 RESID 111 (Y): CA 56.106 56.106 56.745 -0.639 RESID 111 (Y): CB 43.080 43.080 41.620 1.460 RESID 111 (Y): H 8.014 8.014 8.466 -0.452 RESID 112 (I): N 125.631 125.631 123.170 2.461 RESID 112 (I): HA 4.767 4.767 4.555 0.212 RESID 112 (I): CA 60.581 60.581 59.328 1.253 RESID 112 (I): CB 38.844 38.844 36.390 2.454 RESID 112 (I): H 9.843 9.843 9.473 0.370 RESID 113 (D): N 128.285 128.285 127.663 0.622 RESID 113 (D): HA 4.971 4.971 5.110 -0.139 RESID 113 (D): CA 51.938 51.938 52.893 -0.955 RESID 113 (D): CB 42.185 42.185 44.023 -1.838 RESID 113 (D): H 9.041 9.041 9.030 0.011 RESID 114 (L): N 118.696 118.696 121.941 -3.245 RESID 114 (L): HA 3.999 3.999 3.929 0.070 RESID 114 (L): CA 58.887 58.887 59.565 -0.678 RESID 114 (L): CB 42.687 42.687 41.757 0.930 RESID 114 (L): H 8.537 8.537 8.923 -0.386 RESID 115 (D): N 118.268 118.268 118.975 -0.707 RESID 115 (D): HA 4.392 4.392 4.326 0.066 RESID 115 (D): CA 57.908 57.908 57.902 0.006 RESID 115 (D): CB 40.628 40.628 40.270 0.358 RESID 115 (D): H 7.923 7.923 8.745 -0.822 RESID 116 (E): N 121.343 121.343 119.560 1.783 RESID 116 (E): HA 4.012 4.012 4.089 -0.077 RESID 116 (E): CA 59.192 59.192 59.372 -0.180 RESID 116 (E): CB 29.445 29.445 29.514 -0.069 RESID 116 (E): H 8.669 8.669 8.477 0.192 RESID 117 (L): N 121.233 121.233 119.581 1.652 RESID 117 (L): HA 4.116 4.116 4.044 0.072 RESID 117 (L): CA 58.500 58.500 57.990 0.510 RESID 117 (L): CB 42.086 42.086 41.745 0.341 RESID 117 (L): H 8.625 8.625 8.275 0.350 RESID 118 (K): N 118.773 118.773 119.341 -0.568 RESID 118 (K): HA 3.833 3.833 4.055 -0.222 RESID 118 (K): CA 61.285 61.285 59.211 2.074 RESID 118 (K): CB 32.541 32.541 31.613 0.929 RESID 118 (K): H 8.612 8.612 8.297 0.315 RESID 119 (I): N 119.363 119.363 120.841 -1.478 RESID 119 (I): HA 3.817 3.817 3.630 0.187 RESID 119 (I): CA 64.990 64.990 64.916 0.074 RESID 119 (I): CB 38.351 38.351 37.666 0.685 RESID 119 (I): H 8.180 8.180 8.341 -0.161 RESID 120 (M): N 119.360 119.360 120.062 -0.702 RESID 120 (M): HA 4.235 4.235 4.122 0.113 RESID 120 (M): CA 57.142 57.142 58.447 -1.305 RESID 120 (M): CB 31.809 31.809 32.254 -0.445 RESID 120 (M): H 7.516 7.516 8.095 -0.579 RESID 121 (L): N 117.913 117.913 119.737 -1.824 RESID 121 (L): HA 4.040 4.040 4.012 0.028 RESID 121 (L): CA 57.523 57.523 57.668 -0.145 RESID 121 (L): CB 41.838 41.838 41.056 0.782 RESID 121 (L): H 8.512 8.512 8.331 0.181 RESID 122 (Q): N 120.716 120.716 118.173 2.543 RESID 122 (Q): HA 4.121 4.121 3.954 0.167 RESID 122 (Q): CA 58.758 58.758 58.781 -0.023 RESID 122 (Q): CB 28.098 28.098 28.555 -0.457 RESID 122 (Q): H 8.844 8.844 8.550 0.294 RESID 123 (A): N 121.242 121.242 121.310 -0.068 RESID 123 (A): HA 4.329 4.329 4.153 0.176 RESID 123 (A): CA 53.629 53.629 54.556 -0.927 RESID 123 (A): CB 18.450 18.450 18.304 0.146 RESID 123 (A): H 7.603 7.603 8.011 -0.408 RESID 124 (T): N 106.738 106.738 112.413 -5.675 RESID 124 (T): HA 4.059 4.059 4.063 -0.004 RESID 124 (T): CA 64.094 64.094 65.012 -0.918 RESID 124 (T): CB 71.288 71.288 69.303 1.984 RESID 124 (T): H 7.506 7.506 7.693 -0.187 RESID 125 (G): N 108.305 108.305 110.239 -1.934 RESID 125 (G): CA 45.617 45.617 45.031 0.587 RESID 125 (G): H 7.694 7.694 7.920 -0.226 RESID 126 (E): N 120.089 120.089 119.717 0.372 RESID 126 (E): HA 4.316 4.316 4.636 -0.320 RESID 126 (E): CA 55.105 55.105 54.584 0.521 RESID 126 (E): CB 31.138 31.138 32.171 -1.033 RESID 126 (E): H 7.518 7.518 7.739 -0.221 RESID 127 (T): N 119.909 119.909 114.920 4.989 RESID 127 (T): HA 4.445 4.445 4.373 0.072 RESID 127 (T): CA 63.529 63.529 62.442 1.087 RESID 127 (T): CB 68.673 68.673 68.782 -0.109 RESID 127 (T): H 8.662 8.662 8.311 0.351 RESID 128 (I): N 128.706 128.706 121.952 6.754 RESID 128 (I): HA 4.659 4.659 4.519 0.140 RESID 128 (I): CA 57.681 57.681 58.582 -0.901 RESID 128 (I): CB 38.375 38.375 40.289 -1.915 RESID 128 (I): H 8.389 8.389 8.129 0.260 RESID 129 (T): N 119.843 119.843 118.341 1.502 RESID 129 (T): CA 59.858 59.858 60.783 -0.925 RESID 129 (T): CB 72.300 72.300 72.104 0.196 RESID 129 (T): H 9.704 9.704 9.315 0.390 RESID 130 (E): N 119.739 119.739 124.480 -4.741 RESID 130 (E): HA 4.047 4.047 3.915 0.132 RESID 130 (E): CA 59.836 59.836 60.604 -0.768 RESID 130 (E): CB 29.180 29.180 29.140 0.040 RESID 130 (E): H 8.929 8.929 9.047 -0.118 RESID 131 (D): N 117.673 117.673 117.761 -0.088 RESID 131 (D): HA 4.384 4.384 4.346 0.038 RESID 131 (D): CA 57.425 57.425 57.991 -0.566 RESID 131 (D): CB 40.892 40.892 40.082 0.810 RESID 131 (D): H 7.845 7.845 8.748 -0.903 RESID 132 (D): N 119.902 119.902 119.971 -0.069 RESID 132 (D): HA 4.231 4.231 4.426 -0.195 RESID 132 (D): CA 58.230 58.230 56.606 1.624 RESID 132 (D): CB 42.100 42.100 40.168 1.932 RESID 132 (D): H 7.591 7.591 7.781 -0.190 RESID 133 (I): N 116.627 116.627 120.995 -4.368 RESID 133 (I): HA 3.346 3.346 3.647 -0.301 RESID 133 (I): CA 65.415 65.415 65.776 -0.361 RESID 133 (I): CB 38.755 38.755 37.806 0.949 RESID 133 (I): H 7.189 7.189 7.901 -0.712 RESID 134 (E): N 117.867 117.867 120.294 -2.427 RESID 134 (E): HA 3.902 3.902 3.886 0.016 RESID 134 (E): CA 59.605 59.605 60.170 -0.565 RESID 134 (E): CB 30.123 30.123 29.323 0.800 RESID 134 (E): H 8.163 8.163 8.438 -0.275 RESID 135 (E): N 116.298 116.298 119.629 -3.331 RESID 135 (E): HA 4.238 4.238 4.109 0.129 RESID 135 (E): CA 58.870 58.870 58.941 -0.071 RESID 135 (E): CB 29.378 29.378 29.285 0.093 RESID 135 (E): H 8.462 8.462 7.881 0.581 RESID 136 (L): N 121.022 121.022 119.971 1.051 RESID 136 (L): HA 4.269 4.269 4.099 0.170 RESID 136 (L): CA 58.502 58.502 57.521 0.981 RESID 136 (L): CB 41.826 41.826 41.712 0.113 RESID 136 (L): H 8.130 8.130 8.338 -0.208 RESID 137 (M): N 118.027 118.027 119.656 -1.629 RESID 137 (M): HA 4.318 4.318 3.973 0.345 RESID 137 (M): CA 57.731 57.731 58.060 -0.329 RESID 137 (M): CB 30.559 30.559 31.944 -1.385 RESID 137 (M): H 8.200 8.200 8.550 -0.350 RESID 138 (K): N 117.427 117.427 117.710 -0.283 RESID 138 (K): HA 4.071 4.071 3.933 0.138 RESID 138 (K): CA 59.012 59.012 59.725 -0.713 RESID 138 (K): CB 32.597 32.597 32.038 0.559 RESID 138 (K): H 8.073 8.073 8.096 -0.023 RESID 139 (D): N 117.380 117.380 118.087 -0.707 RESID 139 (D): HA 4.388 4.388 4.533 -0.145 RESID 139 (D): CA 56.793 56.793 56.879 -0.086 RESID 139 (D): CB 43.444 43.444 41.400 2.044 RESID 139 (D): H 7.676 7.676 7.680 -0.004 RESID 140 (G): N 101.692 101.692 107.008 -5.316 RESID 140 (G): CA 46.323 46.323 46.001 0.323 RESID 140 (G): H 7.878 7.878 8.094 -0.216 RESID 141 (D): N 120.540 120.540 122.425 -1.885 RESID 141 (D): HA 4.592 4.592 4.828 -0.236 RESID 141 (D): CA 53.303 53.303 52.732 0.571 RESID 141 (D): CB 39.524 39.524 39.623 -0.099 RESID 141 (D): H 8.545 8.545 8.200 0.345 RESID 142 (K): N 125.906 125.906 125.251 0.655 RESID 142 (K): HA 4.177 4.177 4.090 0.087 RESID 142 (K): CA 57.788 57.788 58.580 -0.792 RESID 142 (K): CB 33.043 33.043 32.169 0.875 RESID 142 (K): H 7.794 7.794 8.229 -0.435 RESID 143 (N): N 113.688 113.688 115.957 -2.269 RESID 143 (N): HA 4.820 4.820 4.664 0.156 RESID 143 (N): CA 51.678 51.678 52.785 -1.107 RESID 143 (N): CB 37.159 37.159 38.789 -1.630 RESID 143 (N): H 8.120 8.120 8.171 -0.051 RESID 144 (N): N 115.756 115.756 116.425 -0.669 RESID 144 (N): HA 4.507 4.507 4.559 -0.052 RESID 144 (N): CA 55.071 55.071 54.300 0.771 RESID 144 (N): CB 38.019 38.019 37.170 0.849 RESID 144 (N): H 7.734 7.734 7.935 -0.201 RESID 145 (D): N 118.420 118.420 116.533 1.887 RESID 145 (D): HA 4.726 4.726 4.731 -0.005 RESID 145 (D): CA 52.984 52.984 52.987 -0.003 RESID 145 (D): CB 40.965 40.965 40.764 0.201 RESID 145 (D): H 8.691 8.691 8.359 0.332 RESID 146 (G): N 112.933 112.933 108.542 4.391 RESID 146 (G): CA 45.766 45.766 45.320 0.446 RESID 146 (G): H 10.308 10.308 9.033 1.275 RESID 147 (R): N 115.573 115.573 116.531 -0.958 RESID 147 (R): HA 4.925 4.925 5.082 -0.157 RESID 147 (R): CA 53.951 53.951 53.918 0.033 RESID 147 (R): CB 34.378 34.378 33.424 0.954 RESID 147 (R): H 7.695 7.695 8.060 -0.365 RESID 148 (I): N 126.115 126.115 120.361 5.754 RESID 148 (I): HA 5.076 5.076 4.553 0.523 RESID 148 (I): CA 60.559 60.559 60.635 -0.076 RESID 148 (I): CB 39.997 39.997 39.191 0.807 RESID 148 (I): H 9.437 9.437 8.800 0.637 RESID 149 (D): N 129.275 129.275 128.352 0.923 RESID 149 (D): HA 5.183 5.183 5.242 -0.058 RESID 149 (D): CA 52.504 52.504 52.291 0.213 RESID 149 (D): CB 41.901 41.901 43.752 -1.851 RESID 149 (D): H 9.393 9.393 9.187 0.206 RESID 150 (Y): N 118.691 118.691 122.229 -3.538 RESID 150 (Y): CA 62.189 62.189 61.094 1.095 RESID 150 (Y): CB 38.089 38.089 37.758 0.331 RESID 150 (Y): H 8.447 8.447 8.826 -0.379 RESID 151 (D): N 118.110 118.110 117.945 0.165 RESID 151 (D): HA 4.085 4.085 4.133 -0.048 RESID 151 (D): CA 57.946 57.946 57.816 0.130 RESID 151 (D): CB 40.624 40.624 39.888 0.736 RESID 151 (D): H 7.751 7.751 8.618 -0.867 RESID 152 (E): N 120.442 120.442 119.259 1.183 RESID 152 (E): HA 4.044 4.044 4.013 0.031 RESID 152 (E): CA 58.684 58.684 59.289 -0.605 RESID 152 (E): CB 29.709 29.709 29.357 0.352 RESID 152 (E): H 8.886 8.886 8.435 0.451 RESID 153 (F): N 125.249 125.249 121.476 3.773 RESID 153 (F): HA 4.020 4.020 4.243 -0.223 RESID 153 (F): CA 61.706 61.706 61.868 -0.162 RESID 153 (F): CB 39.778 39.778 39.443 0.335 RESID 153 (F): H 9.317 9.317 8.818 0.499 RESID 154 (L): N 117.540 117.540 120.378 -2.838 RESID 154 (L): HA 3.672 3.672 3.892 -0.220 RESID 154 (L): CA 58.093 58.093 58.360 -0.267 RESID 154 (L): CB 41.488 41.488 41.694 -0.206 RESID 154 (L): H 7.865 7.865 8.304 -0.439 RESID 155 (E): N 116.250 116.250 118.507 -2.257 RESID 155 (E): HA 4.074 4.074 3.966 0.108 RESID 155 (E): CA 58.622 58.622 58.672 -0.050 RESID 155 (E): CB 29.820 29.820 28.992 0.827 RESID 155 (E): H 6.918 6.918 7.696 -0.778 RESID 156 (F): N 122.258 122.258 122.552 -0.294 RESID 156 (F): HA 4.599 4.599 4.170 0.429 RESID 156 (F): CA 58.937 58.937 61.039 -2.102 RESID 156 (F): CB 40.804 40.804 39.515 1.289 RESID 156 (F): H 8.613 8.613 7.890 0.723 RESID 157 (M): N 111.726 111.726 114.212 -2.486 RESID 157 (M): HA 4.350 4.350 4.370 -0.020 RESID 157 (M): CA 52.981 52.981 54.475 -1.494 RESID 157 (M): CB 32.414 32.414 31.299 1.115 RESID 157 (M): H 7.472 7.472 8.042 -0.570 RESID 158 (K): N 123.754 123.754 122.384 1.370 RESID 158 (K): HA 4.006 4.006 4.140 -0.134 RESID 158 (K): CA 58.607 58.607 57.920 0.686 RESID 158 (K): CB 32.188 32.188 32.575 -0.387 RESID 158 (K): H 7.152 7.152 7.622 -0.470 RESID 159 (G): N 112.975 112.975 105.702 7.273 RESID 159 (G): CA 45.495 45.495 44.911 0.584 RESID 159 (G): H 8.862 8.862 8.251 0.611 RESID 160 (V): N 121.510 121.510 118.925 2.585 RESID 160 (V): HA 3.784 3.784 4.297 -0.513 RESID 160 (V): CA 63.251 63.251 61.465 1.786 RESID 160 (V): CB 31.976 31.976 33.433 -1.457 RESID 160 (V): H 7.413 7.413 7.489 -0.076 N HA C CA CB H RESID 92 (K): -0.392 0.112 ----- -1.342 0.278 -0.547 RESID 93 (S): 6.425 -0.102 ----- 0.163 0.709 1.159 RESID 94 (E): 0.313 -0.065 ----- -0.086 -0.275 0.077 RESID 95 (E): 1.080 0.204 ----- -0.147 0.792 -0.431 RESID 96 (E): 0.960 0.198 ----- 0.520 0.735 0.381 RESID 97 (L): -2.234 0.167 ----- 0.339 -0.029 1.015 RESID 98 (S): -0.001 0.504 ----- -0.960 -0.030 -0.297 RESID 99 (D): -0.757 0.313 ----- -0.032 0.353 -0.152 RESID 100 (L): -2.788 0.011 ----- 0.119 -0.630 0.460 RESID 101 (F): 1.102 0.148 ----- 0.980 0.349 0.277 RESID 102 (R): -4.304 0.227 ----- -0.124 0.164 -1.046 RESID 103 (M): -0.745 0.169 ----- -2.158 1.519 -0.128 RESID 104 (F): -4.552 0.082 ----- -1.197 2.699 0.051 RESID 105 (D): 0.396 -0.178 ----- -2.170 -2.442 -0.053 RESID 106 (K): -0.386 -0.245 ----- 1.300 0.062 -1.023 RESID 107 (N): -3.575 -0.004 ----- -1.454 -1.576 -0.494 RESID 108 (A): 2.017 0.114 ----- 0.518 0.488 0.292 RESID 109 (D): 1.175 0.159 ----- -1.160 -0.419 0.288 RESID 110 (G): 4.188 ----- ----- 0.053 ----- 1.798 RESID 111 (Y): -2.093 -0.096 ----- -0.639 1.460 -0.452 RESID 112 (I): 2.461 0.212 ----- 1.253 2.454 0.370 RESID 113 (D): 0.622 -0.139 ----- -0.955 -1.838 0.011 RESID 114 (L): -3.245 0.070 ----- -0.678 0.930 -0.386 RESID 115 (D): -0.707 0.066 ----- 0.006 0.358 -0.822 RESID 116 (E): 1.783 -0.077 ----- -0.180 -0.069 0.192 RESID 117 (L): 1.652 0.072 ----- 0.510 0.341 0.350 RESID 118 (K): -0.568 -0.222 ----- 2.074 0.929 0.315 RESID 119 (I): -1.478 0.187 ----- 0.074 0.685 -0.161 RESID 120 (M): -0.702 0.113 ----- -1.305 -0.445 -0.579 RESID 121 (L): -1.824 0.028 ----- -0.145 0.782 0.181 RESID 122 (Q): 2.543 0.167 ----- -0.023 -0.457 0.294 RESID 123 (A): -0.068 0.176 ----- -0.927 0.146 -0.408 RESID 124 (T): -5.675 -0.004 ----- -0.918 1.984 -0.187 RESID 125 (G): -1.934 ----- ----- 0.587 ----- -0.226 RESID 126 (E): 0.372 -0.320 ----- 0.521 -1.033 -0.221 RESID 127 (T): 4.989 0.072 ----- 1.087 -0.109 0.351 RESID 128 (I): 6.754 0.140 ----- -0.901 -1.915 0.260 RESID 129 (T): 1.502 ----- ----- -0.925 0.196 0.390 RESID 130 (E): -4.741 0.132 ----- -0.768 0.040 -0.118 RESID 131 (D): -0.088 0.038 ----- -0.566 0.810 -0.903 RESID 132 (D): -0.069 -0.195 ----- 1.624 1.932 -0.190 RESID 133 (I): -4.368 -0.301 ----- -0.361 0.949 -0.712 RESID 134 (E): -2.427 0.016 ----- -0.565 0.800 -0.275 RESID 135 (E): -3.331 0.129 ----- -0.071 0.093 0.581 RESID 136 (L): 1.051 0.170 ----- 0.981 0.113 -0.208 RESID 137 (M): -1.629 0.345 ----- -0.329 -1.385 -0.350 RESID 138 (K): -0.283 0.138 ----- -0.713 0.559 -0.023 RESID 139 (D): -0.707 -0.145 ----- -0.086 2.044 -0.004 RESID 140 (G): -5.316 ----- ----- 0.323 ----- -0.216 RESID 141 (D): -1.885 -0.236 ----- 0.571 -0.099 0.345 RESID 142 (K): 0.655 0.087 ----- -0.792 0.875 -0.435 RESID 143 (N): -2.269 0.156 ----- -1.107 -1.630 -0.051 RESID 144 (N): -0.669 -0.052 ----- 0.771 0.849 -0.201 RESID 145 (D): 1.887 -0.005 ----- -0.003 0.201 0.332 RESID 146 (G): 4.391 ----- ----- 0.446 ----- 1.275 RESID 147 (R): -0.958 -0.157 ----- 0.033 0.954 -0.365 RESID 148 (I): 5.754 0.523 ----- -0.076 0.807 0.637 RESID 149 (D): 0.923 -0.058 ----- 0.213 -1.851 0.206 RESID 150 (Y): -3.538 ----- ----- 1.095 0.331 -0.379 RESID 151 (D): 0.165 -0.048 ----- 0.130 0.736 -0.867 RESID 152 (E): 1.183 0.031 ----- -0.605 0.352 0.451 RESID 153 (F): 3.773 -0.223 ----- -0.162 0.335 0.499 RESID 154 (L): -2.838 -0.220 ----- -0.267 -0.206 -0.439 RESID 155 (E): -2.257 0.108 ----- -0.050 0.827 -0.778 RESID 156 (F): -0.294 0.429 ----- -2.102 1.289 0.723 RESID 157 (M): -2.486 -0.020 ----- -1.494 1.115 -0.570 RESID 158 (K): 1.370 -0.134 ----- 0.686 -0.387 -0.470 RESID 159 (G): 7.273 ----- ----- 0.584 ----- 0.611 RESID 160 (V): 2.585 -0.513 ----- 1.786 -1.457 -0.076 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 69 Average Difference: 0.099 +/- 2.845 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 73 Average Difference: -0.044 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 70 Average Difference: 0.137 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 64 Average Difference: -0.252 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 69 Average Difference: 0.016 +/- 0.542 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 44.681 0.095 RESID 92 (K): N 120.954 120.954 120.895 0.059 RESID 92 (K): HA 4.449 4.449 4.626 -0.177 RESID 92 (K): CA 56.029 56.029 55.828 0.201 RESID 92 (K): CB 33.625 33.625 33.660 -0.035 RESID 92 (K): H 8.563 8.563 8.159 0.404 RESID 93 (S): N 117.474 117.474 119.657 -2.183 RESID 93 (S): HA 4.479 4.479 4.480 -0.001 RESID 93 (S): CA 58.220 58.220 58.222 -0.002 RESID 93 (S): CB 64.723 64.723 64.439 0.284 RESID 93 (S): H 8.800 8.800 8.865 -0.065 RESID 94 (E): N 122.076 122.076 122.811 -0.735 RESID 94 (E): HA 4.054 4.054 4.034 0.020 RESID 94 (E): CA 59.720 59.720 58.887 0.833 RESID 94 (E): CB 29.250 29.250 29.051 0.199 RESID 94 (E): H 8.865 8.865 8.883 -0.018 RESID 95 (E): N 119.442 119.442 118.984 0.458 RESID 95 (E): HA 4.126 4.126 4.022 0.104 RESID 95 (E): CA 59.393 59.393 59.779 -0.386 RESID 95 (E): CB 29.375 29.375 28.990 0.385 RESID 95 (E): H 8.572 8.572 8.781 -0.209 RESID 96 (E): N 120.540 120.540 118.660 1.880 RESID 96 (E): HA 4.308 4.308 4.157 0.151 RESID 96 (E): CA 59.009 59.009 58.663 0.346 RESID 96 (E): CB 30.142 30.142 28.802 1.341 RESID 96 (E): H 8.040 8.040 8.459 -0.419 RESID 97 (L): N 119.593 119.593 121.220 -1.627 RESID 97 (L): HA 4.304 4.304 4.108 0.196 RESID 97 (L): CA 58.587 58.587 59.311 -0.724 RESID 97 (L): CB 41.992 41.992 41.950 0.042 RESID 97 (L): H 8.535 8.535 7.698 0.837 RESID 98 (S): N 115.745 115.745 113.855 1.890 RESID 98 (S): HA 4.298 4.298 4.328 -0.030 RESID 98 (S): CA 62.049 62.049 62.693 -0.644 RESID 98 (S): CB 62.337 62.337 62.650 -0.313 RESID 98 (S): H 8.609 8.609 7.842 0.767 RESID 99 (D): N 121.711 121.711 122.195 -0.484 RESID 99 (D): HA 4.711 4.711 4.541 0.170 RESID 99 (D): CA 57.402 57.402 57.116 0.286 RESID 99 (D): CB 41.313 41.313 40.822 0.491 RESID 99 (D): H 7.570 7.570 7.724 -0.154 RESID 100 (L): N 118.089 118.089 121.339 -3.250 RESID 100 (L): HA 4.158 4.158 4.115 0.043 RESID 100 (L): CA 58.255 58.255 57.843 0.413 RESID 100 (L): CB 41.445 41.445 42.012 -0.567 RESID 100 (L): H 8.163 8.163 8.377 -0.214 RESID 101 (F): N 120.462 120.462 119.953 0.509 RESID 101 (F): HA 3.677 3.677 3.465 0.212 RESID 101 (F): CA 62.234 62.234 62.159 0.075 RESID 101 (F): CB 39.250 39.250 38.848 0.402 RESID 101 (F): H 8.757 8.757 9.148 -0.391 RESID 102 (R): N 115.513 115.513 117.261 -1.748 RESID 102 (R): HA 3.997 3.997 3.949 0.048 RESID 102 (R): CA 59.140 59.140 59.472 -0.332 RESID 102 (R): CB 30.382 30.382 30.165 0.217 RESID 102 (R): H 7.484 7.484 7.675 -0.191 RESID 103 (M): N 114.224 114.224 117.103 -2.879 RESID 103 (M): HA 4.374 4.374 4.266 0.108 RESID 103 (M): CA 55.930 55.930 57.746 -1.816 RESID 103 (M): CB 34.125 34.125 32.088 2.037 RESID 103 (M): H 7.609 7.609 7.358 0.251 RESID 104 (F): N 115.069 115.069 120.512 -5.443 RESID 104 (F): HA 4.285 4.285 4.203 0.082 RESID 104 (F): CA 59.418 59.418 61.299 -1.881 RESID 104 (F): CB 41.679 41.679 38.986 2.693 RESID 104 (F): H 7.377 7.377 8.421 -1.044 RESID 105 (D): N 116.734 116.734 117.473 -0.739 RESID 105 (D): HA 4.435 4.435 4.801 -0.366 RESID 105 (D): CA 52.274 52.274 53.531 -1.256 RESID 105 (D): CB 38.893 38.893 40.523 -1.630 RESID 105 (D): H 7.289 7.289 8.207 -0.918 RESID 106 (K): N 124.254 124.254 126.982 -2.728 RESID 106 (K): HA 4.039 4.039 4.120 -0.081 RESID 106 (K): CA 58.295 58.295 58.116 0.179 RESID 106 (K): CB 32.962 32.962 32.153 0.809 RESID 106 (K): H 7.504 7.504 8.098 -0.594 RESID 107 (N): N 113.629 113.629 115.228 -1.599 RESID 107 (N): HA 4.740 4.740 4.771 -0.031 RESID 107 (N): CA 51.707 51.707 53.230 -1.523 RESID 107 (N): CB 36.915 36.915 38.740 -1.825 RESID 107 (N): H 8.018 8.018 8.164 -0.146 RESID 108 (A): N 121.355 121.355 119.678 1.677 RESID 108 (A): HA 4.101 4.101 3.998 0.103 RESID 108 (A): CA 54.195 54.195 53.673 0.521 RESID 108 (A): CB 17.012 17.012 17.049 -0.037 RESID 108 (A): H 7.821 7.821 7.418 0.403 RESID 109 (D): N 118.373 118.373 117.687 0.686 RESID 109 (D): HA 4.708 4.708 4.512 0.196 RESID 109 (D): CA 53.232 53.232 54.274 -1.042 RESID 109 (D): CB 40.916 40.916 41.091 -0.175 RESID 109 (D): H 8.536 8.536 8.174 0.362 RESID 110 (G): N 112.185 112.185 105.918 6.267 RESID 110 (G): CA 44.998 44.998 45.035 -0.037 RESID 110 (G): H 10.403 10.403 8.698 1.705 RESID 111 (Y): N 115.630 115.630 117.803 -2.173 RESID 111 (Y): HA 5.185 5.185 5.062 0.123 RESID 111 (Y): CA 56.106 56.106 57.063 -0.957 RESID 111 (Y): CB 43.080 43.080 41.188 1.892 RESID 111 (Y): H 8.014 8.014 8.713 -0.699 RESID 112 (I): N 125.631 125.631 123.553 2.078 RESID 112 (I): HA 4.767 4.767 4.291 0.476 RESID 112 (I): CA 60.581 60.581 59.379 1.202 RESID 112 (I): CB 38.844 38.844 36.261 2.583 RESID 112 (I): H 9.843 9.843 9.322 0.521 RESID 113 (D): N 128.285 128.285 127.752 0.533 RESID 113 (D): HA 4.971 4.971 5.060 -0.089 RESID 113 (D): CA 51.938 51.938 52.977 -1.039 RESID 113 (D): CB 42.185 42.185 44.045 -1.860 RESID 113 (D): H 9.041 9.041 8.906 0.135 RESID 114 (L): N 118.696 118.696 122.949 -4.253 RESID 114 (L): HA 3.999 3.999 3.923 0.076 RESID 114 (L): CA 58.887 58.887 59.446 -0.559 RESID 114 (L): CB 42.687 42.687 41.841 0.846 RESID 114 (L): H 8.537 8.537 8.863 -0.326 RESID 115 (D): N 118.268 118.268 118.882 -0.614 RESID 115 (D): HA 4.392 4.392 4.277 0.115 RESID 115 (D): CA 57.908 57.908 58.106 -0.198 RESID 115 (D): CB 40.628 40.628 40.482 0.146 RESID 115 (D): H 7.923 7.923 8.816 -0.893 RESID 116 (E): N 121.343 121.343 118.987 2.356 RESID 116 (E): HA 4.012 4.012 3.985 0.027 RESID 116 (E): CA 59.192 59.192 59.169 0.023 RESID 116 (E): CB 29.445 29.445 29.483 -0.038 RESID 116 (E): H 8.669 8.669 8.268 0.401 RESID 117 (L): N 121.233 121.233 120.583 0.650 RESID 117 (L): HA 4.116 4.116 4.137 -0.021 RESID 117 (L): CA 58.500 58.500 57.880 0.620 RESID 117 (L): CB 42.086 42.086 42.179 -0.093 RESID 117 (L): H 8.625 8.625 8.378 0.247 RESID 118 (K): N 118.773 118.773 119.925 -1.152 RESID 118 (K): HA 3.833 3.833 4.004 -0.171 RESID 118 (K): CA 61.285 61.285 59.432 1.853 RESID 118 (K): CB 32.541 32.541 31.753 0.788 RESID 118 (K): H 8.612 8.612 8.420 0.192 RESID 119 (I): N 119.363 119.363 120.820 -1.457 RESID 119 (I): HA 3.817 3.817 3.966 -0.149 RESID 119 (I): CA 64.990 64.990 64.770 0.220 RESID 119 (I): CB 38.351 38.351 37.702 0.649 RESID 119 (I): H 8.180 8.180 7.771 0.409 RESID 120 (M): N 119.360 119.360 120.130 -0.770 RESID 120 (M): HA 4.235 4.235 3.940 0.295 RESID 120 (M): CA 57.142 57.142 58.820 -1.678 RESID 120 (M): CB 31.809 31.809 31.990 -0.181 RESID 120 (M): H 7.516 7.516 7.310 0.206 RESID 121 (L): N 117.913 117.913 119.510 -1.597 RESID 121 (L): HA 4.040 4.040 4.023 0.017 RESID 121 (L): CA 57.523 57.523 58.080 -0.557 RESID 121 (L): CB 41.838 41.838 40.743 1.095 RESID 121 (L): H 8.512 8.512 7.642 0.870 RESID 122 (Q): N 120.716 120.716 118.534 2.182 RESID 122 (Q): HA 4.121 4.121 3.971 0.150 RESID 122 (Q): CA 58.758 58.758 58.601 0.157 RESID 122 (Q): CB 28.098 28.098 28.627 -0.529 RESID 122 (Q): H 8.844 8.844 8.514 0.330 RESID 123 (A): N 121.242 121.242 119.609 1.633 RESID 123 (A): HA 4.329 4.329 4.234 0.095 RESID 123 (A): CA 53.629 53.629 53.304 0.325 RESID 123 (A): CB 18.450 18.450 19.103 -0.653 RESID 123 (A): H 7.603 7.603 7.789 -0.186 RESID 124 (T): N 106.738 106.738 116.337 -9.599 RESID 124 (T): HA 4.059 4.059 4.307 -0.248 RESID 124 (T): CA 64.094 64.094 62.052 2.042 RESID 124 (T): CB 71.288 71.288 68.676 2.612 RESID 124 (T): H 7.506 7.506 7.425 0.081 RESID 125 (G): N 108.305 108.305 116.475 -8.170 RESID 125 (G): CA 45.617 45.617 45.218 0.399 RESID 125 (G): H 7.694 7.694 8.862 -1.168 RESID 126 (E): N 120.089 120.089 120.557 -0.468 RESID 126 (E): HA 4.316 4.316 4.564 -0.248 RESID 126 (E): CA 55.105 55.105 54.653 0.452 RESID 126 (E): CB 31.138 31.138 31.548 -0.410 RESID 126 (E): H 7.518 7.518 8.323 -0.805 RESID 127 (T): N 119.909 119.909 114.452 5.457 RESID 127 (T): HA 4.445 4.445 4.236 0.209 RESID 127 (T): CA 63.529 63.529 62.872 0.657 RESID 127 (T): CB 68.673 68.673 68.926 -0.253 RESID 127 (T): H 8.662 8.662 8.328 0.334 RESID 128 (I): N 128.706 128.706 124.651 4.055 RESID 128 (I): HA 4.659 4.659 4.424 0.235 RESID 128 (I): CA 57.681 57.681 60.433 -2.752 RESID 128 (I): CB 38.375 38.375 39.949 -1.574 RESID 128 (I): H 8.389 8.389 8.078 0.311 RESID 129 (T): N 119.843 119.843 122.890 -3.047 RESID 129 (T): CA 59.858 59.858 61.343 -1.485 RESID 129 (T): CB 72.300 72.300 71.296 1.004 RESID 129 (T): H 9.704 9.704 8.389 1.315 RESID 130 (E): N 119.739 119.739 125.994 -6.255 RESID 130 (E): HA 4.047 4.047 3.943 0.104 RESID 130 (E): CA 59.836 59.836 59.958 -0.122 RESID 130 (E): CB 29.180 29.180 29.385 -0.205 RESID 130 (E): H 8.929 8.929 9.073 -0.144 RESID 131 (D): N 117.673 117.673 119.181 -1.508 RESID 131 (D): HA 4.384 4.384 4.389 -0.005 RESID 131 (D): CA 57.425 57.425 58.525 -1.100 RESID 131 (D): CB 40.892 40.892 40.126 0.766 RESID 131 (D): H 7.845 7.845 8.539 -0.694 RESID 132 (D): N 119.902 119.902 119.711 0.191 RESID 132 (D): HA 4.231 4.231 4.452 -0.221 RESID 132 (D): CA 58.230 58.230 57.064 1.166 RESID 132 (D): CB 42.100 42.100 40.696 1.404 RESID 132 (D): H 7.591 7.591 8.176 -0.585 RESID 133 (I): N 116.627 116.627 120.271 -3.644 RESID 133 (I): HA 3.346 3.346 3.625 -0.279 RESID 133 (I): CA 65.415 65.415 65.407 0.008 RESID 133 (I): CB 38.755 38.755 37.826 0.929 RESID 133 (I): H 7.189 7.189 7.910 -0.721 RESID 134 (E): N 117.867 117.867 120.394 -2.527 RESID 134 (E): HA 3.902 3.902 3.890 0.012 RESID 134 (E): CA 59.605 59.605 60.005 -0.400 RESID 134 (E): CB 30.123 30.123 29.564 0.559 RESID 134 (E): H 8.163 8.163 8.206 -0.043 RESID 135 (E): N 116.298 116.298 119.711 -3.413 RESID 135 (E): HA 4.238 4.238 4.103 0.135 RESID 135 (E): CA 58.870 58.870 59.000 -0.130 RESID 135 (E): CB 29.378 29.378 29.276 0.102 RESID 135 (E): H 8.462 8.462 7.920 0.542 RESID 136 (L): N 121.022 121.022 120.191 0.831 RESID 136 (L): HA 4.269 4.269 4.178 0.091 RESID 136 (L): CA 58.502 58.502 57.746 0.756 RESID 136 (L): CB 41.826 41.826 41.667 0.159 RESID 136 (L): H 8.130 8.130 8.654 -0.524 RESID 137 (M): N 118.027 118.027 120.459 -2.432 RESID 137 (M): HA 4.318 4.318 3.872 0.446 RESID 137 (M): CA 57.731 57.731 59.751 -2.020 RESID 137 (M): CB 30.559 30.559 32.452 -1.893 RESID 137 (M): H 8.200 8.200 8.496 -0.296 RESID 138 (K): N 117.427 117.427 117.676 -0.249 RESID 138 (K): HA 4.071 4.071 3.931 0.140 RESID 138 (K): CA 59.012 59.012 59.603 -0.591 RESID 138 (K): CB 32.597 32.597 32.284 0.313 RESID 138 (K): H 8.073 8.073 8.046 0.027 RESID 139 (D): N 117.380 117.380 118.170 -0.790 RESID 139 (D): HA 4.388 4.388 4.482 -0.094 RESID 139 (D): CA 56.793 56.793 56.773 0.020 RESID 139 (D): CB 43.444 43.444 41.437 2.007 RESID 139 (D): H 7.676 7.676 8.120 -0.444 RESID 140 (G): N 101.692 101.692 107.082 -5.390 RESID 140 (G): CA 46.323 46.323 45.599 0.724 RESID 140 (G): H 7.878 7.878 8.077 -0.199 RESID 141 (D): N 120.540 120.540 122.830 -2.290 RESID 141 (D): HA 4.592 4.592 5.053 -0.461 RESID 141 (D): CA 53.303 53.303 52.810 0.493 RESID 141 (D): CB 39.524 39.524 40.263 -0.739 RESID 141 (D): H 8.545 8.545 8.243 0.302 RESID 142 (K): N 125.906 125.906 126.976 -1.070 RESID 142 (K): HA 4.177 4.177 4.164 0.013 RESID 142 (K): CA 57.788 57.788 58.343 -0.555 RESID 142 (K): CB 33.043 33.043 32.215 0.828 RESID 142 (K): H 7.794 7.794 8.043 -0.249 RESID 143 (N): N 113.688 113.688 115.735 -2.047 RESID 143 (N): HA 4.820 4.820 4.716 0.104 RESID 143 (N): CA 51.678 51.678 52.501 -0.823 RESID 143 (N): CB 37.159 37.159 38.718 -1.559 RESID 143 (N): H 8.120 8.120 8.311 -0.191 RESID 144 (N): N 115.756 115.756 115.589 0.167 RESID 144 (N): HA 4.507 4.507 4.484 0.023 RESID 144 (N): CA 55.071 55.071 54.253 0.818 RESID 144 (N): CB 38.019 38.019 37.424 0.595 RESID 144 (N): H 7.734 7.734 7.741 -0.007 RESID 145 (D): N 118.420 118.420 115.749 2.671 RESID 145 (D): HA 4.726 4.726 4.605 0.121 RESID 145 (D): CA 52.984 52.984 53.191 -0.207 RESID 145 (D): CB 40.965 40.965 40.601 0.364 RESID 145 (D): H 8.691 8.691 8.475 0.216 RESID 146 (G): N 112.933 112.933 109.670 3.263 RESID 146 (G): CA 45.766 45.766 45.457 0.309 RESID 146 (G): H 10.308 10.308 8.986 1.322 RESID 147 (R): N 115.573 115.573 117.212 -1.639 RESID 147 (R): HA 4.925 4.925 4.672 0.253 RESID 147 (R): CA 53.951 53.951 54.107 -0.156 RESID 147 (R): CB 34.378 34.378 33.246 1.132 RESID 147 (R): H 7.695 7.695 8.318 -0.623 RESID 148 (I): N 126.115 126.115 121.845 4.270 RESID 148 (I): HA 5.076 5.076 4.721 0.355 RESID 148 (I): CA 60.559 60.559 61.195 -0.636 RESID 148 (I): CB 39.997 39.997 38.451 1.546 RESID 148 (I): H 9.437 9.437 8.107 1.330 RESID 149 (D): N 129.275 129.275 127.486 1.789 RESID 149 (D): HA 5.183 5.183 5.274 -0.091 RESID 149 (D): CA 52.504 52.504 53.289 -0.785 RESID 149 (D): CB 41.901 41.901 42.733 -0.832 RESID 149 (D): H 9.393 9.393 9.204 0.189 RESID 150 (Y): N 118.691 118.691 121.534 -2.843 RESID 150 (Y): CA 62.189 62.189 62.751 -0.562 RESID 150 (Y): CB 38.089 38.089 38.155 -0.066 RESID 150 (Y): H 8.447 8.447 9.059 -0.612 RESID 151 (D): N 118.110 118.110 118.159 -0.049 RESID 151 (D): HA 4.085 4.085 4.425 -0.340 RESID 151 (D): CA 57.946 57.946 58.763 -0.817 RESID 151 (D): CB 40.624 40.624 39.929 0.695 RESID 151 (D): H 7.751 7.751 8.857 -1.106 RESID 152 (E): N 120.442 120.442 119.819 0.623 RESID 152 (E): HA 4.044 4.044 4.074 -0.030 RESID 152 (E): CA 58.684 58.684 59.352 -0.668 RESID 152 (E): CB 29.709 29.709 29.363 0.346 RESID 152 (E): H 8.886 8.886 8.545 0.341 RESID 153 (F): N 125.249 125.249 121.343 3.906 RESID 153 (F): HA 4.020 4.020 4.233 -0.213 RESID 153 (F): CA 61.706 61.706 61.675 0.031 RESID 153 (F): CB 39.778 39.778 39.241 0.537 RESID 153 (F): H 9.317 9.317 8.899 0.418 RESID 154 (L): N 117.540 117.540 120.655 -3.115 RESID 154 (L): HA 3.672 3.672 3.799 -0.127 RESID 154 (L): CA 58.093 58.093 58.815 -0.722 RESID 154 (L): CB 41.488 41.488 41.931 -0.443 RESID 154 (L): H 7.865 7.865 8.266 -0.401 RESID 155 (E): N 116.250 116.250 118.754 -2.504 RESID 155 (E): HA 4.074 4.074 3.998 0.076 RESID 155 (E): CA 58.622 58.622 58.813 -0.191 RESID 155 (E): CB 29.820 29.820 29.205 0.615 RESID 155 (E): H 6.918 6.918 7.824 -0.906 RESID 156 (F): N 122.258 122.258 122.535 -0.277 RESID 156 (F): HA 4.599 4.599 4.057 0.542 RESID 156 (F): CA 58.937 58.937 61.223 -2.286 RESID 156 (F): CB 40.804 40.804 39.513 1.291 RESID 156 (F): H 8.613 8.613 8.213 0.400 RESID 157 (M): N 111.726 111.726 113.290 -1.564 RESID 157 (M): HA 4.350 4.350 3.861 0.489 RESID 157 (M): CA 52.981 52.981 57.439 -4.458 RESID 157 (M): CB 32.414 32.414 32.354 0.060 RESID 157 (M): H 7.472 7.472 8.008 -0.536 RESID 158 (K): N 123.754 123.754 120.625 3.129 RESID 158 (K): HA 4.006 4.006 4.200 -0.194 RESID 158 (K): CA 58.607 58.607 55.945 2.662 RESID 158 (K): CB 32.188 32.188 31.382 0.806 RESID 158 (K): H 7.152 7.152 7.304 -0.152 RESID 159 (G): N 112.975 112.975 112.523 0.452 RESID 159 (G): CA 45.495 45.495 45.261 0.234 RESID 159 (G): H 8.862 8.862 8.375 0.487 RESID 160 (V): N 121.510 121.510 118.494 3.016 RESID 160 (V): HA 3.784 3.784 3.503 0.281 RESID 160 (V): CA 63.251 63.251 64.317 -1.066 RESID 160 (V): CB 31.976 31.976 31.975 0.001 RESID 160 (V): H 7.413 7.413 7.422 -0.009 N HA C CA CB H RESID 92 (K): 0.059 -0.177 ----- 0.201 -0.035 0.404 RESID 93 (S): -2.183 -0.001 ----- -0.002 0.284 -0.065 RESID 94 (E): -0.735 0.020 ----- 0.833 0.199 -0.018 RESID 95 (E): 0.458 0.104 ----- -0.386 0.385 -0.209 RESID 96 (E): 1.880 0.151 ----- 0.346 1.341 -0.419 RESID 97 (L): -1.627 0.196 ----- -0.724 0.042 0.837 RESID 98 (S): 1.890 -0.030 ----- -0.644 -0.313 0.767 RESID 99 (D): -0.484 0.170 ----- 0.286 0.491 -0.154 RESID 100 (L): -3.250 0.043 ----- 0.413 -0.567 -0.214 RESID 101 (F): 0.509 0.212 ----- 0.075 0.402 -0.391 RESID 102 (R): -1.748 0.048 ----- -0.332 0.217 -0.191 RESID 103 (M): -2.879 0.108 ----- -1.816 2.037 0.251 RESID 104 (F): -5.443 0.082 ----- -1.881 2.693 -1.044 RESID 105 (D): -0.739 -0.366 ----- -1.256 -1.630 -0.918 RESID 106 (K): -2.728 -0.081 ----- 0.179 0.809 -0.594 RESID 107 (N): -1.599 -0.031 ----- -1.523 -1.825 -0.146 RESID 108 (A): 1.677 0.103 ----- 0.521 -0.037 0.403 RESID 109 (D): 0.686 0.196 ----- -1.042 -0.175 0.362 RESID 110 (G): 6.267 ----- ----- -0.037 ----- 1.705 RESID 111 (Y): -2.173 0.123 ----- -0.957 1.892 -0.699 RESID 112 (I): 2.078 0.476 ----- 1.202 2.583 0.521 RESID 113 (D): 0.533 -0.089 ----- -1.039 -1.860 0.135 RESID 114 (L): -4.253 0.076 ----- -0.559 0.846 -0.326 RESID 115 (D): -0.614 0.115 ----- -0.198 0.146 -0.893 RESID 116 (E): 2.356 0.027 ----- 0.023 -0.038 0.401 RESID 117 (L): 0.650 -0.021 ----- 0.620 -0.093 0.247 RESID 118 (K): -1.152 -0.171 ----- 1.853 0.788 0.192 RESID 119 (I): -1.457 -0.149 ----- 0.220 0.649 0.409 RESID 120 (M): -0.770 0.295 ----- -1.678 -0.181 0.206 RESID 121 (L): -1.597 0.017 ----- -0.557 1.095 0.870 RESID 122 (Q): 2.182 0.150 ----- 0.157 -0.529 0.330 RESID 123 (A): 1.633 0.095 ----- 0.325 -0.653 -0.186 RESID 124 (T): -9.599 -0.248 ----- 2.042 2.612 0.081 RESID 125 (G): -8.170 ----- ----- 0.399 ----- -1.168 RESID 126 (E): -0.468 -0.248 ----- 0.452 -0.410 -0.805 RESID 127 (T): 5.457 0.209 ----- 0.657 -0.253 0.334 RESID 128 (I): 4.055 0.235 ----- -2.752 -1.574 0.311 RESID 129 (T): -3.047 ----- ----- -1.485 1.004 1.315 RESID 130 (E): -6.255 0.104 ----- -0.122 -0.205 -0.144 RESID 131 (D): -1.508 -0.005 ----- -1.100 0.766 -0.694 RESID 132 (D): 0.191 -0.221 ----- 1.166 1.404 -0.585 RESID 133 (I): -3.644 -0.279 ----- 0.008 0.929 -0.721 RESID 134 (E): -2.527 0.012 ----- -0.400 0.559 -0.043 RESID 135 (E): -3.413 0.135 ----- -0.130 0.102 0.542 RESID 136 (L): 0.831 0.091 ----- 0.756 0.159 -0.524 RESID 137 (M): -2.432 0.446 ----- -2.020 -1.893 -0.296 RESID 138 (K): -0.249 0.140 ----- -0.591 0.313 0.027 RESID 139 (D): -0.790 -0.094 ----- 0.020 2.007 -0.444 RESID 140 (G): -5.390 ----- ----- 0.724 ----- -0.199 RESID 141 (D): -2.290 -0.461 ----- 0.493 -0.739 0.302 RESID 142 (K): -1.070 0.013 ----- -0.555 0.828 -0.249 RESID 143 (N): -2.047 0.104 ----- -0.823 -1.559 -0.191 RESID 144 (N): 0.167 0.023 ----- 0.818 0.595 -0.007 RESID 145 (D): 2.671 0.121 ----- -0.207 0.364 0.216 RESID 146 (G): 3.263 ----- ----- 0.309 ----- 1.322 RESID 147 (R): -1.639 0.253 ----- -0.156 1.132 -0.623 RESID 148 (I): 4.270 0.355 ----- -0.636 1.546 1.330 RESID 149 (D): 1.789 -0.091 ----- -0.785 -0.832 0.189 RESID 150 (Y): -2.843 ----- ----- -0.562 -0.066 -0.612 RESID 151 (D): -0.049 -0.340 ----- -0.817 0.695 -1.106 RESID 152 (E): 0.623 -0.030 ----- -0.668 0.346 0.341 RESID 153 (F): 3.906 -0.213 ----- 0.031 0.537 0.418 RESID 154 (L): -3.115 -0.127 ----- -0.722 -0.443 -0.401 RESID 155 (E): -2.504 0.076 ----- -0.191 0.615 -0.906 RESID 156 (F): -0.277 0.542 ----- -2.286 1.291 0.400 RESID 157 (M): -1.564 0.489 ----- -4.458 0.060 -0.536 RESID 158 (K): 3.129 -0.194 ----- 2.662 0.806 -0.152 RESID 159 (G): 0.452 ----- ----- 0.234 ----- 0.487 RESID 160 (V): 3.016 0.281 ----- -1.066 0.001 -0.009 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 69 Average Difference: 0.633 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 73 Average Difference: -0.066 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 70 Average Difference: 0.272 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 64 Average Difference: -0.307 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 69 Average Difference: 0.018 +/- 0.600 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.088 -0.312 RESID 92 (K): N 120.954 120.954 121.634 -0.680 RESID 92 (K): HA 4.449 4.449 4.684 -0.235 RESID 92 (K): CA 56.029 56.029 54.713 1.316 RESID 92 (K): CB 33.625 33.625 34.597 -0.972 RESID 92 (K): H 8.563 8.563 8.019 0.544 RESID 93 (S): N 117.474 117.474 121.073 -3.599 RESID 93 (S): HA 4.479 4.479 4.408 0.071 RESID 93 (S): CA 58.220 58.220 61.628 -3.408 RESID 93 (S): CB 64.723 64.723 63.045 1.678 RESID 93 (S): H 8.800 8.800 9.058 -0.258 RESID 94 (E): N 122.076 122.076 121.202 0.874 RESID 94 (E): HA 4.054 4.054 3.905 0.149 RESID 94 (E): CA 59.720 59.720 60.046 -0.326 RESID 94 (E): CB 29.250 29.250 29.075 0.175 RESID 94 (E): H 8.865 8.865 9.043 -0.178 RESID 95 (E): N 119.442 119.442 119.154 0.288 RESID 95 (E): HA 4.126 4.126 4.001 0.125 RESID 95 (E): CA 59.393 59.393 59.360 0.033 RESID 95 (E): CB 29.375 29.375 29.498 -0.123 RESID 95 (E): H 8.572 8.572 7.776 0.796 RESID 96 (E): N 120.540 120.540 120.236 0.304 RESID 96 (E): HA 4.308 4.308 4.022 0.286 RESID 96 (E): CA 59.009 59.009 59.398 -0.389 RESID 96 (E): CB 30.142 30.142 29.786 0.356 RESID 96 (E): H 8.040 8.040 7.579 0.461 RESID 97 (L): N 119.593 119.593 121.974 -2.381 RESID 97 (L): HA 4.304 4.304 4.115 0.189 RESID 97 (L): CA 58.587 58.587 58.570 0.017 RESID 97 (L): CB 41.992 41.992 41.959 0.033 RESID 97 (L): H 8.535 8.535 8.903 -0.368 RESID 98 (S): N 115.745 115.745 114.898 0.847 RESID 98 (S): HA 4.298 4.298 3.959 0.339 RESID 98 (S): CA 62.049 62.049 62.996 -0.947 RESID 98 (S): CB 62.337 62.337 62.547 -0.210 RESID 98 (S): H 8.609 8.609 8.107 0.502 RESID 99 (D): N 121.711 121.711 122.453 -0.742 RESID 99 (D): HA 4.711 4.711 4.467 0.244 RESID 99 (D): CA 57.402 57.402 57.407 -0.005 RESID 99 (D): CB 41.313 41.313 41.133 0.180 RESID 99 (D): H 7.570 7.570 7.569 0.001 RESID 100 (L): N 118.089 118.089 119.734 -1.645 RESID 100 (L): HA 4.158 4.158 4.027 0.131 RESID 100 (L): CA 58.255 58.255 57.761 0.494 RESID 100 (L): CB 41.445 41.445 41.957 -0.512 RESID 100 (L): H 8.163 8.163 8.464 -0.301 RESID 101 (F): N 120.462 120.462 119.720 0.742 RESID 101 (F): HA 3.677 3.677 3.903 -0.226 RESID 101 (F): CA 62.234 62.234 61.659 0.575 RESID 101 (F): CB 39.250 39.250 39.401 -0.151 RESID 101 (F): H 8.757 8.757 8.635 0.122 RESID 102 (R): N 115.513 115.513 118.815 -3.302 RESID 102 (R): HA 3.997 3.997 3.966 0.031 RESID 102 (R): CA 59.140 59.140 58.784 0.356 RESID 102 (R): CB 30.382 30.382 29.875 0.507 RESID 102 (R): H 7.484 7.484 8.149 -0.665 RESID 103 (M): N 114.224 114.224 116.378 -2.154 RESID 103 (M): HA 4.374 4.374 4.192 0.182 RESID 103 (M): CA 55.930 55.930 57.757 -1.827 RESID 103 (M): CB 34.125 34.125 32.550 1.575 RESID 103 (M): H 7.609 7.609 7.479 0.130 RESID 104 (F): N 115.069 115.069 117.473 -2.404 RESID 104 (F): HA 4.285 4.285 4.189 0.096 RESID 104 (F): CA 59.418 59.418 59.916 -0.498 RESID 104 (F): CB 41.679 41.679 38.901 2.778 RESID 104 (F): H 7.377 7.377 7.229 0.148 RESID 105 (D): N 116.734 116.734 117.817 -1.083 RESID 105 (D): HA 4.435 4.435 4.743 -0.308 RESID 105 (D): CA 52.274 52.274 53.461 -1.187 RESID 105 (D): CB 38.893 38.893 40.326 -1.433 RESID 105 (D): H 7.289 7.289 7.415 -0.126 RESID 106 (K): N 124.254 124.254 126.891 -2.637 RESID 106 (K): HA 4.039 4.039 4.148 -0.109 RESID 106 (K): CA 58.295 58.295 58.389 -0.094 RESID 106 (K): CB 32.962 32.962 32.210 0.752 RESID 106 (K): H 7.504 7.504 8.132 -0.628 RESID 107 (N): N 113.629 113.629 117.403 -3.774 RESID 107 (N): HA 4.740 4.740 4.660 0.080 RESID 107 (N): CA 51.707 51.707 52.840 -1.133 RESID 107 (N): CB 36.915 36.915 38.636 -1.721 RESID 107 (N): H 8.018 8.018 8.396 -0.378 RESID 108 (A): N 121.355 121.355 119.250 2.105 RESID 108 (A): HA 4.101 4.101 4.036 0.065 RESID 108 (A): CA 54.195 54.195 53.383 0.812 RESID 108 (A): CB 17.012 17.012 16.656 0.356 RESID 108 (A): H 7.821 7.821 7.369 0.452 RESID 109 (D): N 118.373 118.373 116.036 2.337 RESID 109 (D): HA 4.708 4.708 4.586 0.122 RESID 109 (D): CA 53.232 53.232 53.370 -0.138 RESID 109 (D): CB 40.916 40.916 40.820 0.096 RESID 109 (D): H 8.536 8.536 8.404 0.132 RESID 110 (G): N 112.185 112.185 107.054 5.131 RESID 110 (G): CA 44.998 44.998 45.322 -0.324 RESID 110 (G): H 10.403 10.403 8.777 1.626 RESID 111 (Y): N 115.630 115.630 117.588 -1.958 RESID 111 (Y): HA 5.185 5.185 5.247 -0.062 RESID 111 (Y): CA 56.106 56.106 56.928 -0.822 RESID 111 (Y): CB 43.080 43.080 42.239 0.841 RESID 111 (Y): H 8.014 8.014 8.625 -0.611 RESID 112 (I): N 125.631 125.631 123.119 2.512 RESID 112 (I): HA 4.767 4.767 4.430 0.337 RESID 112 (I): CA 60.581 60.581 58.788 1.792 RESID 112 (I): CB 38.844 38.844 35.747 3.097 RESID 112 (I): H 9.843 9.843 9.176 0.667 RESID 113 (D): N 128.285 128.285 128.093 0.192 RESID 113 (D): HA 4.971 4.971 4.963 0.008 RESID 113 (D): CA 51.938 51.938 54.100 -2.162 RESID 113 (D): CB 42.185 42.185 43.123 -0.938 RESID 113 (D): H 9.041 9.041 9.195 -0.154 RESID 114 (L): N 118.696 118.696 121.816 -3.120 RESID 114 (L): HA 3.999 3.999 3.905 0.094 RESID 114 (L): CA 58.887 58.887 59.336 -0.449 RESID 114 (L): CB 42.687 42.687 41.476 1.211 RESID 114 (L): H 8.537 8.537 8.126 0.411 RESID 115 (D): N 118.268 118.268 118.371 -0.103 RESID 115 (D): HA 4.392 4.392 4.233 0.159 RESID 115 (D): CA 57.908 57.908 58.111 -0.203 RESID 115 (D): CB 40.628 40.628 40.193 0.435 RESID 115 (D): H 7.923 7.923 8.826 -0.903 RESID 116 (E): N 121.343 121.343 119.142 2.201 RESID 116 (E): HA 4.012 4.012 4.108 -0.096 RESID 116 (E): CA 59.192 59.192 59.305 -0.113 RESID 116 (E): CB 29.445 29.445 29.548 -0.103 RESID 116 (E): H 8.669 8.669 8.385 0.284 RESID 117 (L): N 121.233 121.233 119.295 1.938 RESID 117 (L): HA 4.116 4.116 4.123 -0.007 RESID 117 (L): CA 58.500 58.500 57.931 0.569 RESID 117 (L): CB 42.086 42.086 41.918 0.168 RESID 117 (L): H 8.625 8.625 8.445 0.180 RESID 118 (K): N 118.773 118.773 120.052 -1.279 RESID 118 (K): HA 3.833 3.833 4.086 -0.253 RESID 118 (K): CA 61.285 61.285 59.149 2.136 RESID 118 (K): CB 32.541 32.541 31.799 0.742 RESID 118 (K): H 8.612 8.612 8.611 0.001 RESID 119 (I): N 119.363 119.363 121.415 -2.052 RESID 119 (I): HA 3.817 3.817 4.063 -0.246 RESID 119 (I): CA 64.990 64.990 65.157 -0.167 RESID 119 (I): CB 38.351 38.351 37.780 0.571 RESID 119 (I): H 8.180 8.180 8.465 -0.285 RESID 120 (M): N 119.360 119.360 120.068 -0.708 RESID 120 (M): HA 4.235 4.235 4.120 0.115 RESID 120 (M): CA 57.142 57.142 59.387 -2.245 RESID 120 (M): CB 31.809 31.809 32.643 -0.834 RESID 120 (M): H 7.516 7.516 7.580 -0.064 RESID 121 (L): N 117.913 117.913 121.174 -3.261 RESID 121 (L): HA 4.040 4.040 4.040 0.000 RESID 121 (L): CA 57.523 57.523 58.210 -0.687 RESID 121 (L): CB 41.838 41.838 41.761 0.077 RESID 121 (L): H 8.512 8.512 8.045 0.467 RESID 122 (Q): N 120.716 120.716 117.948 2.768 RESID 122 (Q): HA 4.121 4.121 3.910 0.210 RESID 122 (Q): CA 58.758 58.758 58.718 0.040 RESID 122 (Q): CB 28.098 28.098 28.675 -0.577 RESID 122 (Q): H 8.844 8.844 8.450 0.394 RESID 123 (A): N 121.242 121.242 121.441 -0.199 RESID 123 (A): HA 4.329 4.329 4.151 0.178 RESID 123 (A): CA 53.629 53.629 54.652 -1.023 RESID 123 (A): CB 18.450 18.450 18.414 0.036 RESID 123 (A): H 7.603 7.603 8.143 -0.540 RESID 124 (T): N 106.738 106.738 112.468 -5.730 RESID 124 (T): HA 4.059 4.059 4.134 -0.075 RESID 124 (T): CA 64.094 64.094 64.566 -0.471 RESID 124 (T): CB 71.288 71.288 69.046 2.241 RESID 124 (T): H 7.506 7.506 7.949 -0.443 RESID 125 (G): N 108.305 108.305 109.781 -1.476 RESID 125 (G): CA 45.617 45.617 44.932 0.685 RESID 125 (G): H 7.694 7.694 7.505 0.189 RESID 126 (E): N 120.089 120.089 120.561 -0.472 RESID 126 (E): HA 4.316 4.316 4.605 -0.289 RESID 126 (E): CA 55.105 55.105 55.448 -0.343 RESID 126 (E): CB 31.138 31.138 31.082 0.056 RESID 126 (E): H 7.518 7.518 7.788 -0.270 RESID 127 (T): N 119.909 119.909 115.175 4.734 RESID 127 (T): HA 4.445 4.445 4.174 0.271 RESID 127 (T): CA 63.529 63.529 64.228 -0.699 RESID 127 (T): CB 68.673 68.673 69.039 -0.366 RESID 127 (T): H 8.662 8.662 8.557 0.105 RESID 128 (I): N 128.706 128.706 117.243 11.463 RESID 128 (I): HA 4.659 4.659 3.801 0.858 RESID 128 (I): CA 57.681 57.681 61.215 -3.534 RESID 128 (I): CB 38.375 38.375 35.141 3.234 RESID 128 (I): H 8.389 8.389 8.768 -0.379 RESID 129 (T): N 119.843 119.843 116.394 3.449 RESID 129 (T): CA 59.858 59.858 62.284 -2.426 RESID 129 (T): CB 72.300 72.300 69.144 3.156 RESID 129 (T): H 9.704 9.704 7.884 1.820 RESID 130 (E): N 119.739 119.739 126.959 -7.220 RESID 130 (E): HA 4.047 4.047 3.844 0.203 RESID 130 (E): CA 59.836 59.836 60.803 -0.967 RESID 130 (E): CB 29.180 29.180 29.554 -0.374 RESID 130 (E): H 8.929 8.929 8.808 0.121 RESID 131 (D): N 117.673 117.673 117.474 0.199 RESID 131 (D): HA 4.384 4.384 4.498 -0.114 RESID 131 (D): CA 57.425 57.425 56.926 0.499 RESID 131 (D): CB 40.892 40.892 39.933 0.959 RESID 131 (D): H 7.845 7.845 8.534 -0.689 RESID 132 (D): N 119.902 119.902 120.823 -0.921 RESID 132 (D): HA 4.231 4.231 4.448 -0.217 RESID 132 (D): CA 58.230 58.230 56.810 1.420 RESID 132 (D): CB 42.100 42.100 40.964 1.136 RESID 132 (D): H 7.591 7.591 7.392 0.199 RESID 133 (I): N 116.627 116.627 120.145 -3.518 RESID 133 (I): HA 3.346 3.346 3.603 -0.257 RESID 133 (I): CA 65.415 65.415 65.142 0.273 RESID 133 (I): CB 38.755 38.755 37.920 0.834 RESID 133 (I): H 7.189 7.189 8.305 -1.116 RESID 134 (E): N 117.867 117.867 119.743 -1.876 RESID 134 (E): HA 3.902 3.902 3.972 -0.070 RESID 134 (E): CA 59.605 59.605 59.640 -0.035 RESID 134 (E): CB 30.123 30.123 29.014 1.109 RESID 134 (E): H 8.163 8.163 8.803 -0.640 RESID 135 (E): N 116.298 116.298 120.227 -3.929 RESID 135 (E): HA 4.238 4.238 4.095 0.143 RESID 135 (E): CA 58.870 58.870 58.842 0.028 RESID 135 (E): CB 29.378 29.378 29.342 0.036 RESID 135 (E): H 8.462 8.462 7.768 0.694 RESID 136 (L): N 121.022 121.022 120.931 0.091 RESID 136 (L): HA 4.269 4.269 4.119 0.150 RESID 136 (L): CA 58.502 58.502 58.117 0.385 RESID 136 (L): CB 41.826 41.826 41.803 0.023 RESID 136 (L): H 8.130 8.130 8.646 -0.516 RESID 137 (M): N 118.027 118.027 119.992 -1.965 RESID 137 (M): HA 4.318 4.318 3.856 0.462 RESID 137 (M): CA 57.731 57.731 59.735 -2.004 RESID 137 (M): CB 30.559 30.559 32.211 -1.652 RESID 137 (M): H 8.200 8.200 8.635 -0.435 RESID 138 (K): N 117.427 117.427 118.068 -0.641 RESID 138 (K): HA 4.071 4.071 3.957 0.114 RESID 138 (K): CA 59.012 59.012 59.536 -0.524 RESID 138 (K): CB 32.597 32.597 32.084 0.513 RESID 138 (K): H 8.073 8.073 7.998 0.075 RESID 139 (D): N 117.380 117.380 118.684 -1.304 RESID 139 (D): HA 4.388 4.388 4.503 -0.115 RESID 139 (D): CA 56.793 56.793 56.658 0.135 RESID 139 (D): CB 43.444 43.444 41.112 2.332 RESID 139 (D): H 7.676 7.676 7.815 -0.139 RESID 140 (G): N 101.692 101.692 106.448 -4.756 RESID 140 (G): CA 46.323 46.323 45.685 0.638 RESID 140 (G): H 7.878 7.878 8.325 -0.447 RESID 141 (D): N 120.540 120.540 120.737 -0.197 RESID 141 (D): HA 4.592 4.592 4.842 -0.250 RESID 141 (D): CA 53.303 53.303 53.617 -0.314 RESID 141 (D): CB 39.524 39.524 41.747 -2.223 RESID 141 (D): H 8.545 8.545 8.383 0.162 RESID 142 (K): N 125.906 125.906 124.517 1.389 RESID 142 (K): HA 4.177 4.177 4.412 -0.235 RESID 142 (K): CA 57.788 57.788 56.065 1.723 RESID 142 (K): CB 33.043 33.043 32.495 0.548 RESID 142 (K): H 7.794 7.794 8.627 -0.833 RESID 143 (N): N 113.688 113.688 117.369 -3.681 RESID 143 (N): HA 4.820 4.820 4.779 0.041 RESID 143 (N): CA 51.678 51.678 52.600 -0.922 RESID 143 (N): CB 37.159 37.159 38.358 -1.199 RESID 143 (N): H 8.120 8.120 8.241 -0.121 RESID 144 (N): N 115.756 115.756 116.546 -0.790 RESID 144 (N): HA 4.507 4.507 4.438 0.069 RESID 144 (N): CA 55.071 55.071 54.209 0.862 RESID 144 (N): CB 38.019 38.019 37.791 0.228 RESID 144 (N): H 7.734 7.734 8.020 -0.286 RESID 145 (D): N 118.420 118.420 115.847 2.573 RESID 145 (D): HA 4.726 4.726 4.652 0.074 RESID 145 (D): CA 52.984 52.984 53.336 -0.352 RESID 145 (D): CB 40.965 40.965 41.003 -0.038 RESID 145 (D): H 8.691 8.691 8.514 0.177 RESID 146 (G): N 112.933 112.933 108.197 4.736 RESID 146 (G): CA 45.766 45.766 45.353 0.413 RESID 146 (G): H 10.308 10.308 7.872 2.436 RESID 147 (R): N 115.573 115.573 116.919 -1.346 RESID 147 (R): HA 4.925 4.925 5.015 -0.090 RESID 147 (R): CA 53.951 53.951 54.240 -0.289 RESID 147 (R): CB 34.378 34.378 33.402 0.976 RESID 147 (R): H 7.695 7.695 8.595 -0.900 RESID 148 (I): N 126.115 126.115 121.700 4.415 RESID 148 (I): HA 5.076 5.076 4.699 0.377 RESID 148 (I): CA 60.559 60.559 58.803 1.756 RESID 148 (I): CB 39.997 39.997 37.147 2.850 RESID 148 (I): H 9.437 9.437 9.058 0.379 RESID 149 (D): N 129.275 129.275 127.539 1.736 RESID 149 (D): HA 5.183 5.183 4.883 0.300 RESID 149 (D): CA 52.504 52.504 51.960 0.544 RESID 149 (D): CB 41.901 41.901 44.132 -2.231 RESID 149 (D): H 9.393 9.393 9.073 0.320 RESID 150 (Y): N 118.691 118.691 119.551 -0.860 RESID 150 (Y): CA 62.189 62.189 60.230 1.960 RESID 150 (Y): CB 38.089 38.089 37.172 0.917 RESID 150 (Y): H 8.447 8.447 7.134 1.313 RESID 151 (D): N 118.110 118.110 118.896 -0.786 RESID 151 (D): HA 4.085 4.085 4.424 -0.339 RESID 151 (D): CA 57.946 57.946 57.543 0.403 RESID 151 (D): CB 40.624 40.624 40.458 0.166 RESID 151 (D): H 7.751 7.751 8.305 -0.554 RESID 152 (E): N 120.442 120.442 119.761 0.681 RESID 152 (E): HA 4.044 4.044 4.049 -0.005 RESID 152 (E): CA 58.684 58.684 59.111 -0.427 RESID 152 (E): CB 29.709 29.709 29.630 0.079 RESID 152 (E): H 8.886 8.886 8.019 0.867 RESID 153 (F): N 125.249 125.249 121.613 3.636 RESID 153 (F): HA 4.020 4.020 4.340 -0.320 RESID 153 (F): CA 61.706 61.706 61.524 0.182 RESID 153 (F): CB 39.778 39.778 39.574 0.204 RESID 153 (F): H 9.317 9.317 8.894 0.423 RESID 154 (L): N 117.540 117.540 120.707 -3.167 RESID 154 (L): HA 3.672 3.672 4.108 -0.436 RESID 154 (L): CA 58.093 58.093 58.470 -0.377 RESID 154 (L): CB 41.488 41.488 41.717 -0.229 RESID 154 (L): H 7.865 7.865 8.976 -1.111 RESID 155 (E): N 116.250 116.250 119.061 -2.811 RESID 155 (E): HA 4.074 4.074 4.024 0.050 RESID 155 (E): CA 58.622 58.622 58.644 -0.022 RESID 155 (E): CB 29.820 29.820 29.008 0.812 RESID 155 (E): H 6.918 6.918 7.646 -0.728 RESID 156 (F): N 122.258 122.258 122.847 -0.589 RESID 156 (F): HA 4.599 4.599 4.070 0.529 RESID 156 (F): CA 58.937 58.937 61.293 -2.356 RESID 156 (F): CB 40.804 40.804 39.453 1.351 RESID 156 (F): H 8.613 8.613 7.797 0.816 RESID 157 (M): N 111.726 111.726 115.503 -3.777 RESID 157 (M): HA 4.350 4.350 4.073 0.277 RESID 157 (M): CA 52.981 52.981 58.256 -5.275 RESID 157 (M): CB 32.414 32.414 31.869 0.546 RESID 157 (M): H 7.472 7.472 8.420 -0.948 RESID 158 (K): N 123.754 123.754 118.504 5.250 RESID 158 (K): HA 4.006 4.006 4.013 -0.007 RESID 158 (K): CA 58.607 58.607 58.071 0.536 RESID 158 (K): CB 32.188 32.188 32.151 0.037 RESID 158 (K): H 7.152 7.152 7.486 -0.334 RESID 159 (G): N 112.975 112.975 105.112 7.863 RESID 159 (G): CA 45.495 45.495 45.225 0.270 RESID 159 (G): H 8.862 8.862 7.590 1.272 RESID 160 (V): N 121.510 121.510 120.714 0.796 RESID 160 (V): HA 3.784 3.784 4.099 -0.315 RESID 160 (V): CA 63.251 63.251 60.651 2.600 RESID 160 (V): CB 31.976 31.976 33.451 -1.475 RESID 160 (V): H 7.413 7.413 7.611 -0.198 N HA C CA CB H RESID 92 (K): -0.680 -0.235 ----- 1.316 -0.972 0.544 RESID 93 (S): -3.599 0.071 ----- -3.408 1.678 -0.258 RESID 94 (E): 0.874 0.149 ----- -0.326 0.175 -0.178 RESID 95 (E): 0.288 0.125 ----- 0.033 -0.123 0.796 RESID 96 (E): 0.304 0.286 ----- -0.389 0.356 0.461 RESID 97 (L): -2.381 0.189 ----- 0.017 0.033 -0.368 RESID 98 (S): 0.847 0.339 ----- -0.947 -0.210 0.502 RESID 99 (D): -0.742 0.244 ----- -0.005 0.180 0.001 RESID 100 (L): -1.645 0.131 ----- 0.494 -0.512 -0.301 RESID 101 (F): 0.742 -0.226 ----- 0.575 -0.151 0.122 RESID 102 (R): -3.302 0.031 ----- 0.356 0.507 -0.665 RESID 103 (M): -2.154 0.182 ----- -1.827 1.575 0.130 RESID 104 (F): -2.404 0.096 ----- -0.498 2.778 0.148 RESID 105 (D): -1.083 -0.308 ----- -1.187 -1.433 -0.126 RESID 106 (K): -2.637 -0.109 ----- -0.094 0.752 -0.628 RESID 107 (N): -3.774 0.080 ----- -1.133 -1.721 -0.378 RESID 108 (A): 2.105 0.065 ----- 0.812 0.356 0.452 RESID 109 (D): 2.337 0.122 ----- -0.138 0.096 0.132 RESID 110 (G): 5.131 ----- ----- -0.324 ----- 1.626 RESID 111 (Y): -1.958 -0.062 ----- -0.822 0.841 -0.611 RESID 112 (I): 2.512 0.337 ----- 1.792 3.097 0.667 RESID 113 (D): 0.192 0.008 ----- -2.162 -0.938 -0.154 RESID 114 (L): -3.120 0.094 ----- -0.449 1.211 0.411 RESID 115 (D): -0.103 0.159 ----- -0.203 0.435 -0.903 RESID 116 (E): 2.201 -0.096 ----- -0.113 -0.103 0.284 RESID 117 (L): 1.938 -0.007 ----- 0.569 0.168 0.180 RESID 118 (K): -1.279 -0.253 ----- 2.136 0.742 0.001 RESID 119 (I): -2.052 -0.246 ----- -0.167 0.571 -0.285 RESID 120 (M): -0.708 0.115 ----- -2.245 -0.834 -0.064 RESID 121 (L): -3.261 0.000 ----- -0.687 0.077 0.467 RESID 122 (Q): 2.768 0.210 ----- 0.040 -0.577 0.394 RESID 123 (A): -0.199 0.178 ----- -1.023 0.036 -0.540 RESID 124 (T): -5.730 -0.075 ----- -0.471 2.241 -0.443 RESID 125 (G): -1.476 ----- ----- 0.685 ----- 0.189 RESID 126 (E): -0.472 -0.289 ----- -0.343 0.056 -0.270 RESID 127 (T): 4.734 0.271 ----- -0.699 -0.366 0.105 RESID 128 (I): 11.463 0.858 ----- -3.534 3.234 -0.379 RESID 129 (T): 3.449 ----- ----- -2.426 3.156 1.820 RESID 130 (E): -7.220 0.203 ----- -0.967 -0.374 0.121 RESID 131 (D): 0.199 -0.114 ----- 0.499 0.959 -0.689 RESID 132 (D): -0.921 -0.217 ----- 1.420 1.136 0.199 RESID 133 (I): -3.518 -0.257 ----- 0.273 0.834 -1.116 RESID 134 (E): -1.876 -0.070 ----- -0.035 1.109 -0.640 RESID 135 (E): -3.929 0.143 ----- 0.028 0.036 0.694 RESID 136 (L): 0.091 0.150 ----- 0.385 0.023 -0.516 RESID 137 (M): -1.965 0.462 ----- -2.004 -1.652 -0.435 RESID 138 (K): -0.641 0.114 ----- -0.524 0.513 0.075 RESID 139 (D): -1.304 -0.115 ----- 0.135 2.332 -0.139 RESID 140 (G): -4.756 ----- ----- 0.638 ----- -0.447 RESID 141 (D): -0.197 -0.250 ----- -0.314 -2.223 0.162 RESID 142 (K): 1.389 -0.235 ----- 1.723 0.548 -0.833 RESID 143 (N): -3.681 0.041 ----- -0.922 -1.199 -0.121 RESID 144 (N): -0.790 0.069 ----- 0.862 0.228 -0.286 RESID 145 (D): 2.573 0.074 ----- -0.352 -0.038 0.177 RESID 146 (G): 4.736 ----- ----- 0.413 ----- 2.436 RESID 147 (R): -1.346 -0.090 ----- -0.289 0.976 -0.900 RESID 148 (I): 4.415 0.377 ----- 1.756 2.850 0.379 RESID 149 (D): 1.736 0.300 ----- 0.544 -2.231 0.320 RESID 150 (Y): -0.860 ----- ----- 1.960 0.917 1.313 RESID 151 (D): -0.786 -0.339 ----- 0.403 0.166 -0.554 RESID 152 (E): 0.681 -0.005 ----- -0.427 0.079 0.867 RESID 153 (F): 3.636 -0.320 ----- 0.182 0.204 0.423 RESID 154 (L): -3.167 -0.436 ----- -0.377 -0.229 -1.111 RESID 155 (E): -2.811 0.050 ----- -0.022 0.812 -0.728 RESID 156 (F): -0.589 0.529 ----- -2.356 1.351 0.816 RESID 157 (M): -3.777 0.277 ----- -5.275 0.546 -0.948 RESID 158 (K): 5.250 -0.007 ----- 0.536 0.037 -0.334 RESID 159 (G): 7.863 ----- ----- 0.270 ----- 1.272 RESID 160 (V): 0.796 -0.315 ----- 2.600 -1.475 -0.198 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 69 Average Difference: 0.198 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 73 Average Difference: -0.050 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 70 Average Difference: 0.233 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 64 Average Difference: -0.354 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 69 Average Difference: -0.031 +/- 0.678 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.907 -1.131 RESID 92 (K): N 120.954 120.954 120.222 0.732 RESID 92 (K): HA 4.449 4.449 4.034 0.415 RESID 92 (K): CA 56.029 56.029 56.888 -0.859 RESID 92 (K): CB 33.625 33.625 31.274 2.351 RESID 92 (K): H 8.563 8.563 8.652 -0.089 RESID 93 (S): N 117.474 117.474 114.948 2.526 RESID 93 (S): HA 4.479 4.479 4.354 0.125 RESID 93 (S): CA 58.220 58.220 60.758 -2.538 RESID 93 (S): CB 64.723 64.723 63.579 1.144 RESID 93 (S): H 8.800 8.800 8.474 0.326 RESID 94 (E): N 122.076 122.076 120.469 1.607 RESID 94 (E): HA 4.054 4.054 4.068 -0.014 RESID 94 (E): CA 59.720 59.720 59.106 0.614 RESID 94 (E): CB 29.250 29.250 29.332 -0.082 RESID 94 (E): H 8.865 8.865 8.948 -0.083 RESID 95 (E): N 119.442 119.442 119.066 0.376 RESID 95 (E): HA 4.126 4.126 3.999 0.127 RESID 95 (E): CA 59.393 59.393 59.781 -0.388 RESID 95 (E): CB 29.375 29.375 29.323 0.052 RESID 95 (E): H 8.572 8.572 8.763 -0.191 RESID 96 (E): N 120.540 120.540 119.020 1.520 RESID 96 (E): HA 4.308 4.308 4.142 0.166 RESID 96 (E): CA 59.009 59.009 58.889 0.120 RESID 96 (E): CB 30.142 30.142 28.902 1.240 RESID 96 (E): H 8.040 8.040 7.868 0.172 RESID 97 (L): N 119.593 119.593 122.328 -2.735 RESID 97 (L): HA 4.304 4.304 4.213 0.091 RESID 97 (L): CA 58.587 58.587 58.074 0.513 RESID 97 (L): CB 41.992 41.992 41.632 0.360 RESID 97 (L): H 8.535 8.535 7.614 0.921 RESID 98 (S): N 115.745 115.745 115.790 -0.045 RESID 98 (S): HA 4.298 4.298 4.372 -0.074 RESID 98 (S): CA 62.049 62.049 63.059 -1.010 RESID 98 (S): CB 62.337 62.337 62.912 -0.575 RESID 98 (S): H 8.609 8.609 8.271 0.338 RESID 99 (D): N 121.711 121.711 122.596 -0.885 RESID 99 (D): HA 4.711 4.711 4.480 0.231 RESID 99 (D): CA 57.402 57.402 57.648 -0.246 RESID 99 (D): CB 41.313 41.313 41.078 0.235 RESID 99 (D): H 7.570 7.570 8.672 -1.102 RESID 100 (L): N 118.089 118.089 121.071 -2.982 RESID 100 (L): HA 4.158 4.158 4.214 -0.056 RESID 100 (L): CA 58.255 58.255 57.946 0.309 RESID 100 (L): CB 41.445 41.445 42.186 -0.741 RESID 100 (L): H 8.163 8.163 8.642 -0.479 RESID 101 (F): N 120.462 120.462 119.350 1.112 RESID 101 (F): HA 3.677 3.677 2.997 0.680 RESID 101 (F): CA 62.234 62.234 61.839 0.396 RESID 101 (F): CB 39.250 39.250 38.594 0.656 RESID 101 (F): H 8.757 8.757 8.410 0.347 RESID 102 (R): N 115.513 115.513 117.388 -1.875 RESID 102 (R): HA 3.997 3.997 4.024 -0.027 RESID 102 (R): CA 59.140 59.140 59.544 -0.404 RESID 102 (R): CB 30.382 30.382 30.386 -0.004 RESID 102 (R): H 7.484 7.484 7.910 -0.426 RESID 103 (M): N 114.224 114.224 115.121 -0.897 RESID 103 (M): HA 4.374 4.374 4.314 0.060 RESID 103 (M): CA 55.930 55.930 57.907 -1.977 RESID 103 (M): CB 34.125 34.125 32.966 1.159 RESID 103 (M): H 7.609 7.609 7.570 0.039 RESID 104 (F): N 115.069 115.069 120.030 -4.961 RESID 104 (F): HA 4.285 4.285 4.378 -0.093 RESID 104 (F): CA 59.418 59.418 60.334 -0.916 RESID 104 (F): CB 41.679 41.679 40.377 1.302 RESID 104 (F): H 7.377 7.377 7.688 -0.311 RESID 105 (D): N 116.734 116.734 118.748 -2.014 RESID 105 (D): HA 4.435 4.435 4.724 -0.289 RESID 105 (D): CA 52.274 52.274 54.035 -1.762 RESID 105 (D): CB 38.893 38.893 41.127 -2.234 RESID 105 (D): H 7.289 7.289 7.917 -0.628 RESID 106 (K): N 124.254 124.254 126.984 -2.730 RESID 106 (K): HA 4.039 4.039 4.141 -0.102 RESID 106 (K): CA 58.295 58.295 58.593 -0.298 RESID 106 (K): CB 32.962 32.962 32.366 0.596 RESID 106 (K): H 7.504 7.504 8.217 -0.713 RESID 107 (N): N 113.629 113.629 116.758 -3.129 RESID 107 (N): HA 4.740 4.740 4.721 0.019 RESID 107 (N): CA 51.707 51.707 52.776 -1.069 RESID 107 (N): CB 36.915 36.915 38.916 -2.001 RESID 107 (N): H 8.018 8.018 8.036 -0.018 RESID 108 (A): N 121.355 121.355 120.617 0.738 RESID 108 (A): HA 4.101 4.101 4.012 0.089 RESID 108 (A): CA 54.195 54.195 53.287 0.908 RESID 108 (A): CB 17.012 17.012 17.525 -0.513 RESID 108 (A): H 7.821 7.821 7.911 -0.090 RESID 109 (D): N 118.373 118.373 118.310 0.063 RESID 109 (D): HA 4.708 4.708 4.705 0.003 RESID 109 (D): CA 53.232 53.232 52.832 0.400 RESID 109 (D): CB 40.916 40.916 40.026 0.890 RESID 109 (D): H 8.536 8.536 7.869 0.667 RESID 110 (G): N 112.185 112.185 110.846 1.339 RESID 110 (G): CA 44.998 44.998 46.554 -1.556 RESID 110 (G): H 10.403 10.403 8.411 1.992 RESID 111 (Y): N 115.630 115.630 116.933 -1.303 RESID 111 (Y): HA 5.185 5.185 5.251 -0.066 RESID 111 (Y): CA 56.106 56.106 56.789 -0.683 RESID 111 (Y): CB 43.080 43.080 41.338 1.742 RESID 111 (Y): H 8.014 8.014 7.721 0.293 RESID 112 (I): N 125.631 125.631 121.835 3.796 RESID 112 (I): HA 4.767 4.767 4.454 0.313 RESID 112 (I): CA 60.581 60.581 59.141 1.440 RESID 112 (I): CB 38.844 38.844 36.935 1.909 RESID 112 (I): H 9.843 9.843 9.358 0.485 RESID 113 (D): N 128.285 128.285 126.520 1.765 RESID 113 (D): HA 4.971 4.971 5.006 -0.035 RESID 113 (D): CA 51.938 51.938 52.660 -0.722 RESID 113 (D): CB 42.185 42.185 44.049 -1.864 RESID 113 (D): H 9.041 9.041 8.821 0.220 RESID 114 (L): N 118.696 118.696 122.780 -4.084 RESID 114 (L): HA 3.999 3.999 4.019 -0.020 RESID 114 (L): CA 58.887 58.887 58.987 -0.100 RESID 114 (L): CB 42.687 42.687 42.089 0.598 RESID 114 (L): H 8.537 8.537 8.965 -0.428 RESID 115 (D): N 118.268 118.268 118.805 -0.537 RESID 115 (D): HA 4.392 4.392 4.321 0.071 RESID 115 (D): CA 57.908 57.908 58.334 -0.426 RESID 115 (D): CB 40.628 40.628 40.646 -0.018 RESID 115 (D): H 7.923 7.923 8.574 -0.651 RESID 116 (E): N 121.343 121.343 119.873 1.470 RESID 116 (E): HA 4.012 4.012 4.055 -0.043 RESID 116 (E): CA 59.192 59.192 59.385 -0.193 RESID 116 (E): CB 29.445 29.445 29.572 -0.127 RESID 116 (E): H 8.669 8.669 8.156 0.513 RESID 117 (L): N 121.233 121.233 119.310 1.923 RESID 117 (L): HA 4.116 4.116 4.199 -0.083 RESID 117 (L): CA 58.500 58.500 57.869 0.631 RESID 117 (L): CB 42.086 42.086 41.784 0.302 RESID 117 (L): H 8.625 8.625 8.238 0.387 RESID 118 (K): N 118.773 118.773 120.423 -1.650 RESID 118 (K): HA 3.833 3.833 4.070 -0.237 RESID 118 (K): CA 61.285 61.285 59.199 2.086 RESID 118 (K): CB 32.541 32.541 31.794 0.747 RESID 118 (K): H 8.612 8.612 8.254 0.358 RESID 119 (I): N 119.363 119.363 121.245 -1.882 RESID 119 (I): HA 3.817 3.817 3.685 0.132 RESID 119 (I): CA 64.990 64.990 65.158 -0.168 RESID 119 (I): CB 38.351 38.351 37.168 1.183 RESID 119 (I): H 8.180 8.180 8.694 -0.514 RESID 120 (M): N 119.360 119.360 118.658 0.702 RESID 120 (M): HA 4.235 4.235 4.075 0.160 RESID 120 (M): CA 57.142 57.142 58.071 -0.929 RESID 120 (M): CB 31.809 31.809 31.475 0.334 RESID 120 (M): H 7.516 7.516 7.851 -0.335 RESID 121 (L): N 117.913 117.913 120.202 -2.289 RESID 121 (L): HA 4.040 4.040 3.921 0.119 RESID 121 (L): CA 57.523 57.523 57.935 -0.412 RESID 121 (L): CB 41.838 41.838 41.040 0.798 RESID 121 (L): H 8.512 8.512 8.242 0.270 RESID 122 (Q): N 120.716 120.716 117.961 2.755 RESID 122 (Q): HA 4.121 4.121 3.980 0.141 RESID 122 (Q): CA 58.758 58.758 58.586 0.172 RESID 122 (Q): CB 28.098 28.098 28.392 -0.294 RESID 122 (Q): H 8.844 8.844 8.486 0.358 RESID 123 (A): N 121.242 121.242 121.331 -0.089 RESID 123 (A): HA 4.329 4.329 4.146 0.183 RESID 123 (A): CA 53.629 53.629 54.453 -0.824 RESID 123 (A): CB 18.450 18.450 18.543 -0.093 RESID 123 (A): H 7.603 7.603 8.289 -0.686 RESID 124 (T): N 106.738 106.738 112.541 -5.803 RESID 124 (T): HA 4.059 4.059 4.028 0.031 RESID 124 (T): CA 64.094 64.094 65.443 -1.349 RESID 124 (T): CB 71.288 71.288 69.208 2.080 RESID 124 (T): H 7.506 7.506 7.804 -0.298 RESID 125 (G): N 108.305 108.305 107.593 0.712 RESID 125 (G): CA 45.617 45.617 45.009 0.608 RESID 125 (G): H 7.694 7.694 7.780 -0.086 RESID 126 (E): N 120.089 120.089 121.236 -1.147 RESID 126 (E): HA 4.316 4.316 4.241 0.075 RESID 126 (E): CA 55.105 55.105 56.867 -1.762 RESID 126 (E): CB 31.138 31.138 30.100 1.038 RESID 126 (E): H 7.518 7.518 8.150 -0.632 RESID 127 (T): N 119.909 119.909 115.112 4.797 RESID 127 (T): HA 4.445 4.445 4.211 0.234 RESID 127 (T): CA 63.529 63.529 62.648 0.881 RESID 127 (T): CB 68.673 68.673 69.066 -0.393 RESID 127 (T): H 8.662 8.662 8.300 0.362 RESID 128 (I): N 128.706 128.706 125.953 2.753 RESID 128 (I): HA 4.659 4.659 4.454 0.205 RESID 128 (I): CA 57.681 57.681 58.692 -1.011 RESID 128 (I): CB 38.375 38.375 39.400 -1.025 RESID 128 (I): H 8.389 8.389 8.401 -0.012 RESID 129 (T): N 119.843 119.843 115.427 4.416 RESID 129 (T): CA 59.858 59.858 59.966 -0.108 RESID 129 (T): CB 72.300 72.300 71.707 0.593 RESID 129 (T): H 9.704 9.704 8.323 1.381 RESID 130 (E): N 119.739 119.739 123.203 -3.464 RESID 130 (E): HA 4.047 4.047 3.905 0.142 RESID 130 (E): CA 59.836 59.836 60.276 -0.440 RESID 130 (E): CB 29.180 29.180 29.395 -0.215 RESID 130 (E): H 8.929 8.929 9.110 -0.181 RESID 131 (D): N 117.673 117.673 117.030 0.643 RESID 131 (D): HA 4.384 4.384 4.345 0.039 RESID 131 (D): CA 57.425 57.425 56.888 0.537 RESID 131 (D): CB 40.892 40.892 39.918 0.974 RESID 131 (D): H 7.845 7.845 8.587 -0.742 RESID 132 (D): N 119.902 119.902 120.544 -0.642 RESID 132 (D): HA 4.231 4.231 4.440 -0.209 RESID 132 (D): CA 58.230 58.230 56.593 1.637 RESID 132 (D): CB 42.100 42.100 40.880 1.220 RESID 132 (D): H 7.591 7.591 7.587 0.004 RESID 133 (I): N 116.627 116.627 120.607 -3.980 RESID 133 (I): HA 3.346 3.346 3.602 -0.256 RESID 133 (I): CA 65.415 65.415 65.544 -0.129 RESID 133 (I): CB 38.755 38.755 37.827 0.928 RESID 133 (I): H 7.189 7.189 8.035 -0.846 RESID 134 (E): N 117.867 117.867 119.187 -1.320 RESID 134 (E): HA 3.902 3.902 4.030 -0.128 RESID 134 (E): CA 59.605 59.605 59.830 -0.225 RESID 134 (E): CB 30.123 30.123 29.126 0.997 RESID 134 (E): H 8.163 8.163 8.243 -0.080 RESID 135 (E): N 116.298 116.298 121.731 -5.433 RESID 135 (E): HA 4.238 4.238 4.185 0.053 RESID 135 (E): CA 58.870 58.870 59.021 -0.151 RESID 135 (E): CB 29.378 29.378 29.488 -0.110 RESID 135 (E): H 8.462 8.462 8.118 0.344 RESID 136 (L): N 121.022 121.022 120.234 0.788 RESID 136 (L): HA 4.269 4.269 4.023 0.246 RESID 136 (L): CA 58.502 58.502 57.827 0.675 RESID 136 (L): CB 41.826 41.826 41.823 0.003 RESID 136 (L): H 8.130 8.130 8.741 -0.611 RESID 137 (M): N 118.027 118.027 118.807 -0.780 RESID 137 (M): HA 4.318 4.318 4.032 0.286 RESID 137 (M): CA 57.731 57.731 58.419 -0.688 RESID 137 (M): CB 30.559 30.559 32.042 -1.483 RESID 137 (M): H 8.200 8.200 8.644 -0.444 RESID 138 (K): N 117.427 117.427 119.032 -1.605 RESID 138 (K): HA 4.071 4.071 3.988 0.083 RESID 138 (K): CA 59.012 59.012 58.587 0.425 RESID 138 (K): CB 32.597 32.597 31.041 1.556 RESID 138 (K): H 8.073 8.073 7.691 0.382 RESID 139 (D): N 117.380 117.380 118.595 -1.215 RESID 139 (D): HA 4.388 4.388 4.477 -0.089 RESID 139 (D): CA 56.793 56.793 57.102 -0.309 RESID 139 (D): CB 43.444 43.444 41.059 2.385 RESID 139 (D): H 7.676 7.676 7.617 0.059 RESID 140 (G): N 101.692 101.692 107.914 -6.222 RESID 140 (G): CA 46.323 46.323 46.033 0.290 RESID 140 (G): H 7.878 7.878 7.869 0.009 RESID 141 (D): N 120.540 120.540 122.499 -1.959 RESID 141 (D): HA 4.592 4.592 5.102 -0.510 RESID 141 (D): CA 53.303 53.303 51.953 1.350 RESID 141 (D): CB 39.524 39.524 39.228 0.296 RESID 141 (D): H 8.545 8.545 8.510 0.035 RESID 142 (K): N 125.906 125.906 122.612 3.294 RESID 142 (K): HA 4.177 4.177 4.070 0.107 RESID 142 (K): CA 57.788 57.788 58.653 -0.865 RESID 142 (K): CB 33.043 33.043 32.309 0.734 RESID 142 (K): H 7.794 7.794 7.909 -0.115 RESID 143 (N): N 113.688 113.688 116.050 -2.362 RESID 143 (N): HA 4.820 4.820 4.705 0.115 RESID 143 (N): CA 51.678 51.678 52.935 -1.258 RESID 143 (N): CB 37.159 37.159 38.643 -1.484 RESID 143 (N): H 8.120 8.120 8.147 -0.027 RESID 144 (N): N 115.756 115.756 116.281 -0.525 RESID 144 (N): HA 4.507 4.507 4.555 -0.048 RESID 144 (N): CA 55.071 55.071 54.244 0.827 RESID 144 (N): CB 38.019 38.019 37.412 0.607 RESID 144 (N): H 7.734 7.734 8.078 -0.344 RESID 145 (D): N 118.420 118.420 115.573 2.847 RESID 145 (D): HA 4.726 4.726 4.733 -0.007 RESID 145 (D): CA 52.984 52.984 52.990 -0.006 RESID 145 (D): CB 40.965 40.965 40.894 0.071 RESID 145 (D): H 8.691 8.691 8.486 0.205 RESID 146 (G): N 112.933 112.933 108.874 4.059 RESID 146 (G): CA 45.766 45.766 45.669 0.097 RESID 146 (G): H 10.308 10.308 9.204 1.104 RESID 147 (R): N 115.573 115.573 116.220 -0.647 RESID 147 (R): HA 4.925 4.925 4.986 -0.061 RESID 147 (R): CA 53.951 53.951 54.085 -0.134 RESID 147 (R): CB 34.378 34.378 33.198 1.180 RESID 147 (R): H 7.695 7.695 7.691 0.004 RESID 148 (I): N 126.115 126.115 121.005 5.110 RESID 148 (I): HA 5.076 5.076 4.777 0.299 RESID 148 (I): CA 60.559 60.559 60.230 0.329 RESID 148 (I): CB 39.997 39.997 39.686 0.311 RESID 148 (I): H 9.437 9.437 8.853 0.584 RESID 149 (D): N 129.275 129.275 128.883 0.392 RESID 149 (D): HA 5.183 5.183 5.196 -0.013 RESID 149 (D): CA 52.504 52.504 52.374 0.130 RESID 149 (D): CB 41.901 41.901 43.397 -1.496 RESID 149 (D): H 9.393 9.393 8.926 0.467 RESID 150 (Y): N 118.691 118.691 119.393 -0.702 RESID 150 (Y): CA 62.189 62.189 62.356 -0.167 RESID 150 (Y): CB 38.089 38.089 38.621 -0.532 RESID 150 (Y): H 8.447 8.447 8.790 -0.343 RESID 151 (D): N 118.110 118.110 117.847 0.263 RESID 151 (D): HA 4.085 4.085 4.366 -0.281 RESID 151 (D): CA 57.946 57.946 57.693 0.253 RESID 151 (D): CB 40.624 40.624 40.894 -0.270 RESID 151 (D): H 7.751 7.751 8.794 -1.043 RESID 152 (E): N 120.442 120.442 120.217 0.225 RESID 152 (E): HA 4.044 4.044 4.024 0.020 RESID 152 (E): CA 58.684 58.684 59.256 -0.572 RESID 152 (E): CB 29.709 29.709 29.697 0.012 RESID 152 (E): H 8.886 8.886 8.307 0.579 RESID 153 (F): N 125.249 125.249 121.374 3.875 RESID 153 (F): HA 4.020 4.020 4.232 -0.212 RESID 153 (F): CA 61.706 61.706 61.749 -0.043 RESID 153 (F): CB 39.778 39.778 39.480 0.298 RESID 153 (F): H 9.317 9.317 8.830 0.487 RESID 154 (L): N 117.540 117.540 120.503 -2.963 RESID 154 (L): HA 3.672 3.672 4.040 -0.367 RESID 154 (L): CA 58.093 58.093 57.613 0.480 RESID 154 (L): CB 41.488 41.488 41.656 -0.168 RESID 154 (L): H 7.865 7.865 7.843 0.022 RESID 155 (E): N 116.250 116.250 118.781 -2.531 RESID 155 (E): HA 4.074 4.074 4.061 0.013 RESID 155 (E): CA 58.622 58.622 58.855 -0.233 RESID 155 (E): CB 29.820 29.820 29.496 0.324 RESID 155 (E): H 6.918 6.918 7.834 -0.916 RESID 156 (F): N 122.258 122.258 122.869 -0.611 RESID 156 (F): HA 4.599 4.599 4.154 0.445 RESID 156 (F): CA 58.937 58.937 60.342 -1.405 RESID 156 (F): CB 40.804 40.804 38.681 2.123 RESID 156 (F): H 8.613 8.613 8.537 0.076 RESID 157 (M): N 111.726 111.726 115.640 -3.914 RESID 157 (M): HA 4.350 4.350 3.970 0.380 RESID 157 (M): CA 52.981 52.981 57.915 -4.934 RESID 157 (M): CB 32.414 32.414 32.547 -0.133 RESID 157 (M): H 7.472 7.472 7.596 -0.124 RESID 158 (K): N 123.754 123.754 120.563 3.191 RESID 158 (K): HA 4.006 4.006 3.954 0.052 RESID 158 (K): CA 58.607 58.607 57.166 1.442 RESID 158 (K): CB 32.188 32.188 30.931 1.257 RESID 158 (K): H 7.152 7.152 7.503 -0.351 RESID 159 (G): N 112.975 112.975 111.258 1.717 RESID 159 (G): CA 45.495 45.495 44.719 0.776 RESID 159 (G): H 8.862 8.862 8.160 0.702 RESID 160 (V): N 121.510 121.510 121.409 0.101 RESID 160 (V): HA 3.784 3.784 4.099 -0.315 RESID 160 (V): CA 63.251 63.251 60.645 2.606 RESID 160 (V): CB 31.976 31.976 33.866 -1.890 RESID 160 (V): H 7.413 7.413 7.287 0.126 N HA C CA CB H RESID 92 (K): 0.732 0.415 ----- -0.859 2.351 -0.089 RESID 93 (S): 2.526 0.125 ----- -2.538 1.144 0.326 RESID 94 (E): 1.607 -0.014 ----- 0.614 -0.082 -0.083 RESID 95 (E): 0.376 0.127 ----- -0.388 0.052 -0.191 RESID 96 (E): 1.520 0.166 ----- 0.120 1.240 0.172 RESID 97 (L): -2.735 0.091 ----- 0.513 0.360 0.921 RESID 98 (S): -0.045 -0.074 ----- -1.010 -0.575 0.338 RESID 99 (D): -0.885 0.231 ----- -0.246 0.235 -1.102 RESID 100 (L): -2.982 -0.056 ----- 0.309 -0.741 -0.479 RESID 101 (F): 1.112 0.680 ----- 0.396 0.656 0.347 RESID 102 (R): -1.875 -0.027 ----- -0.404 -0.004 -0.426 RESID 103 (M): -0.897 0.060 ----- -1.977 1.159 0.039 RESID 104 (F): -4.961 -0.093 ----- -0.916 1.302 -0.311 RESID 105 (D): -2.014 -0.289 ----- -1.762 -2.234 -0.628 RESID 106 (K): -2.730 -0.102 ----- -0.298 0.596 -0.713 RESID 107 (N): -3.129 0.019 ----- -1.069 -2.001 -0.018 RESID 108 (A): 0.738 0.089 ----- 0.908 -0.513 -0.090 RESID 109 (D): 0.063 0.003 ----- 0.400 0.890 0.667 RESID 110 (G): 1.339 ----- ----- -1.556 ----- 1.992 RESID 111 (Y): -1.303 -0.066 ----- -0.683 1.742 0.293 RESID 112 (I): 3.796 0.313 ----- 1.440 1.909 0.485 RESID 113 (D): 1.765 -0.035 ----- -0.722 -1.864 0.220 RESID 114 (L): -4.084 -0.020 ----- -0.100 0.598 -0.428 RESID 115 (D): -0.537 0.071 ----- -0.426 -0.018 -0.651 RESID 116 (E): 1.470 -0.043 ----- -0.193 -0.127 0.513 RESID 117 (L): 1.923 -0.083 ----- 0.631 0.302 0.387 RESID 118 (K): -1.650 -0.237 ----- 2.086 0.747 0.358 RESID 119 (I): -1.882 0.132 ----- -0.168 1.183 -0.514 RESID 120 (M): 0.702 0.160 ----- -0.929 0.334 -0.335 RESID 121 (L): -2.289 0.119 ----- -0.412 0.798 0.270 RESID 122 (Q): 2.755 0.141 ----- 0.172 -0.294 0.358 RESID 123 (A): -0.089 0.183 ----- -0.824 -0.093 -0.686 RESID 124 (T): -5.803 0.031 ----- -1.349 2.080 -0.298 RESID 125 (G): 0.712 ----- ----- 0.608 ----- -0.086 RESID 126 (E): -1.147 0.075 ----- -1.762 1.038 -0.632 RESID 127 (T): 4.797 0.234 ----- 0.881 -0.393 0.362 RESID 128 (I): 2.753 0.205 ----- -1.011 -1.025 -0.012 RESID 129 (T): 4.416 ----- ----- -0.108 0.593 1.381 RESID 130 (E): -3.464 0.142 ----- -0.440 -0.215 -0.181 RESID 131 (D): 0.643 0.039 ----- 0.537 0.974 -0.742 RESID 132 (D): -0.642 -0.209 ----- 1.637 1.220 0.004 RESID 133 (I): -3.980 -0.256 ----- -0.129 0.928 -0.846 RESID 134 (E): -1.320 -0.128 ----- -0.225 0.997 -0.080 RESID 135 (E): -5.433 0.053 ----- -0.151 -0.110 0.344 RESID 136 (L): 0.788 0.246 ----- 0.675 0.003 -0.611 RESID 137 (M): -0.780 0.286 ----- -0.688 -1.483 -0.444 RESID 138 (K): -1.605 0.083 ----- 0.425 1.556 0.382 RESID 139 (D): -1.215 -0.089 ----- -0.309 2.385 0.059 RESID 140 (G): -6.222 ----- ----- 0.290 ----- 0.009 RESID 141 (D): -1.959 -0.510 ----- 1.350 0.296 0.035 RESID 142 (K): 3.294 0.107 ----- -0.865 0.734 -0.115 RESID 143 (N): -2.362 0.115 ----- -1.258 -1.484 -0.027 RESID 144 (N): -0.525 -0.048 ----- 0.827 0.607 -0.344 RESID 145 (D): 2.847 -0.007 ----- -0.006 0.071 0.205 RESID 146 (G): 4.059 ----- ----- 0.097 ----- 1.104 RESID 147 (R): -0.647 -0.061 ----- -0.134 1.180 0.004 RESID 148 (I): 5.110 0.299 ----- 0.329 0.311 0.584 RESID 149 (D): 0.392 -0.013 ----- 0.130 -1.496 0.467 RESID 150 (Y): -0.702 ----- ----- -0.167 -0.532 -0.343 RESID 151 (D): 0.263 -0.281 ----- 0.253 -0.270 -1.043 RESID 152 (E): 0.225 0.020 ----- -0.572 0.012 0.579 RESID 153 (F): 3.875 -0.212 ----- -0.043 0.298 0.487 RESID 154 (L): -2.963 -0.367 ----- 0.480 -0.168 0.022 RESID 155 (E): -2.531 0.013 ----- -0.233 0.324 -0.916 RESID 156 (F): -0.611 0.445 ----- -1.405 2.123 0.076 RESID 157 (M): -3.914 0.380 ----- -4.934 -0.133 -0.124 RESID 158 (K): 3.191 0.052 ----- 1.442 1.257 -0.351 RESID 159 (G): 1.717 ----- ----- 0.776 ----- 0.702 RESID 160 (V): 0.101 -0.315 ----- 2.606 -1.890 0.126 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 69 Average Difference: 0.294 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 73 Average Difference: -0.060 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 70 Average Difference: 0.192 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 64 Average Difference: -0.294 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 69 Average Difference: -0.010 +/- 0.553 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.642 -0.866 RESID 92 (K): N 120.954 120.954 119.983 0.971 RESID 92 (K): HA 4.449 4.449 4.661 -0.212 RESID 92 (K): CA 56.029 56.029 54.829 1.200 RESID 92 (K): CB 33.625 33.625 34.432 -0.807 RESID 92 (K): H 8.563 8.563 7.916 0.647 RESID 93 (S): N 117.474 117.474 122.333 -4.859 RESID 93 (S): HA 4.479 4.479 4.011 0.468 RESID 93 (S): CA 58.220 58.220 62.474 -4.254 RESID 93 (S): CB 64.723 64.723 63.062 1.661 RESID 93 (S): H 8.800 8.800 9.126 -0.326 RESID 94 (E): N 122.076 122.076 120.182 1.894 RESID 94 (E): HA 4.054 4.054 4.095 -0.041 RESID 94 (E): CA 59.720 59.720 59.866 -0.146 RESID 94 (E): CB 29.250 29.250 29.209 0.041 RESID 94 (E): H 8.865 8.865 8.797 0.068 RESID 95 (E): N 119.442 119.442 118.911 0.531 RESID 95 (E): HA 4.126 4.126 4.118 0.008 RESID 95 (E): CA 59.393 59.393 59.008 0.385 RESID 95 (E): CB 29.375 29.375 29.700 -0.325 RESID 95 (E): H 8.572 8.572 7.758 0.814 RESID 96 (E): N 120.540 120.540 119.641 0.899 RESID 96 (E): HA 4.308 4.308 4.197 0.111 RESID 96 (E): CA 59.009 59.009 58.927 0.082 RESID 96 (E): CB 30.142 30.142 29.520 0.622 RESID 96 (E): H 8.040 8.040 8.198 -0.158 RESID 97 (L): N 119.593 119.593 122.083 -2.490 RESID 97 (L): HA 4.304 4.304 4.148 0.156 RESID 97 (L): CA 58.587 58.587 58.574 0.013 RESID 97 (L): CB 41.992 41.992 41.782 0.210 RESID 97 (L): H 8.535 8.535 8.601 -0.066 RESID 98 (S): N 115.745 115.745 115.126 0.619 RESID 98 (S): HA 4.298 4.298 4.368 -0.070 RESID 98 (S): CA 62.049 62.049 62.666 -0.617 RESID 98 (S): CB 62.337 62.337 62.491 -0.154 RESID 98 (S): H 8.609 8.609 8.489 0.120 RESID 99 (D): N 121.711 121.711 122.519 -0.808 RESID 99 (D): HA 4.711 4.711 4.524 0.187 RESID 99 (D): CA 57.402 57.402 57.269 0.133 RESID 99 (D): CB 41.313 41.313 40.905 0.408 RESID 99 (D): H 7.570 7.570 7.822 -0.252 RESID 100 (L): N 118.089 118.089 120.542 -2.453 RESID 100 (L): HA 4.158 4.158 4.094 0.064 RESID 100 (L): CA 58.255 58.255 58.654 -0.399 RESID 100 (L): CB 41.445 41.445 42.097 -0.652 RESID 100 (L): H 8.163 8.163 7.727 0.436 RESID 101 (F): N 120.462 120.462 119.220 1.242 RESID 101 (F): HA 3.677 3.677 3.432 0.245 RESID 101 (F): CA 62.234 62.234 61.401 0.833 RESID 101 (F): CB 39.250 39.250 39.161 0.089 RESID 101 (F): H 8.757 8.757 8.846 -0.089 RESID 102 (R): N 115.513 115.513 120.023 -4.510 RESID 102 (R): HA 3.997 3.997 3.948 0.049 RESID 102 (R): CA 59.140 59.140 59.301 -0.161 RESID 102 (R): CB 30.382 30.382 30.332 0.050 RESID 102 (R): H 7.484 7.484 8.259 -0.775 RESID 103 (M): N 114.224 114.224 115.781 -1.557 RESID 103 (M): HA 4.374 4.374 4.235 0.139 RESID 103 (M): CA 55.930 55.930 58.327 -2.397 RESID 103 (M): CB 34.125 34.125 32.503 1.622 RESID 103 (M): H 7.609 7.609 8.063 -0.454 RESID 104 (F): N 115.069 115.069 119.200 -4.131 RESID 104 (F): HA 4.285 4.285 4.210 0.075 RESID 104 (F): CA 59.418 59.418 60.185 -0.768 RESID 104 (F): CB 41.679 41.679 39.514 2.165 RESID 104 (F): H 7.377 7.377 7.434 -0.057 RESID 105 (D): N 116.734 116.734 117.775 -1.041 RESID 105 (D): HA 4.435 4.435 4.882 -0.447 RESID 105 (D): CA 52.274 52.274 54.686 -2.412 RESID 105 (D): CB 38.893 38.893 41.893 -3.000 RESID 105 (D): H 7.289 7.289 7.515 -0.226 RESID 106 (K): N 124.254 124.254 124.382 -0.128 RESID 106 (K): HA 4.039 4.039 4.380 -0.341 RESID 106 (K): CA 58.295 58.295 56.546 1.749 RESID 106 (K): CB 32.962 32.962 32.541 0.421 RESID 106 (K): H 7.504 7.504 8.050 -0.546 RESID 107 (N): N 113.629 113.629 117.484 -3.855 RESID 107 (N): HA 4.740 4.740 4.863 -0.123 RESID 107 (N): CA 51.707 51.707 52.860 -1.153 RESID 107 (N): CB 36.915 36.915 38.971 -2.056 RESID 107 (N): H 8.018 8.018 7.873 0.145 RESID 108 (A): N 121.355 121.355 120.216 1.139 RESID 108 (A): HA 4.101 4.101 3.917 0.184 RESID 108 (A): CA 54.195 54.195 53.345 0.850 RESID 108 (A): CB 17.012 17.012 17.123 -0.111 RESID 108 (A): H 7.821 7.821 8.079 -0.258 RESID 109 (D): N 118.373 118.373 117.774 0.599 RESID 109 (D): HA 4.708 4.708 4.467 0.241 RESID 109 (D): CA 53.232 53.232 55.299 -2.067 RESID 109 (D): CB 40.916 40.916 41.349 -0.433 RESID 109 (D): H 8.536 8.536 8.031 0.505 RESID 110 (G): N 112.185 112.185 105.607 6.578 RESID 110 (G): CA 44.998 44.998 44.678 0.320 RESID 110 (G): H 10.403 10.403 8.564 1.839 RESID 111 (Y): N 115.630 115.630 118.878 -3.248 RESID 111 (Y): HA 5.185 5.185 4.778 0.407 RESID 111 (Y): CA 56.106 56.106 57.306 -1.200 RESID 111 (Y): CB 43.080 43.080 41.889 1.191 RESID 111 (Y): H 8.014 8.014 8.360 -0.346 RESID 112 (I): N 125.631 125.631 123.235 2.396 RESID 112 (I): HA 4.767 4.767 4.556 0.211 RESID 112 (I): CA 60.581 60.581 61.224 -0.643 RESID 112 (I): CB 38.844 38.844 37.805 1.039 RESID 112 (I): H 9.843 9.843 8.157 1.686 RESID 113 (D): N 128.285 128.285 125.682 2.603 RESID 113 (D): HA 4.971 4.971 5.102 -0.131 RESID 113 (D): CA 51.938 51.938 52.151 -0.213 RESID 113 (D): CB 42.185 42.185 42.840 -0.655 RESID 113 (D): H 9.041 9.041 8.461 0.580 RESID 114 (L): N 118.696 118.696 119.592 -0.896 RESID 114 (L): HA 3.999 3.999 3.933 0.066 RESID 114 (L): CA 58.887 58.887 58.932 -0.045 RESID 114 (L): CB 42.687 42.687 41.877 0.810 RESID 114 (L): H 8.537 8.537 8.841 -0.304 RESID 115 (D): N 118.268 118.268 118.622 -0.354 RESID 115 (D): HA 4.392 4.392 4.369 0.023 RESID 115 (D): CA 57.908 57.908 57.671 0.237 RESID 115 (D): CB 40.628 40.628 40.504 0.124 RESID 115 (D): H 7.923 7.923 8.559 -0.636 RESID 116 (E): N 121.343 121.343 120.525 0.818 RESID 116 (E): HA 4.012 4.012 4.012 -0.000 RESID 116 (E): CA 59.192 59.192 59.802 -0.610 RESID 116 (E): CB 29.445 29.445 29.849 -0.404 RESID 116 (E): H 8.669 8.669 7.925 0.744 RESID 117 (L): N 121.233 121.233 120.155 1.078 RESID 117 (L): HA 4.116 4.116 4.133 -0.017 RESID 117 (L): CA 58.500 58.500 58.125 0.375 RESID 117 (L): CB 42.086 42.086 41.528 0.558 RESID 117 (L): H 8.625 8.625 8.022 0.603 RESID 118 (K): N 118.773 118.773 120.720 -1.947 RESID 118 (K): HA 3.833 3.833 4.019 -0.186 RESID 118 (K): CA 61.285 61.285 59.551 1.734 RESID 118 (K): CB 32.541 32.541 32.385 0.156 RESID 118 (K): H 8.612 8.612 8.162 0.450 RESID 119 (I): N 119.363 119.363 120.449 -1.086 RESID 119 (I): HA 3.817 3.817 3.839 -0.022 RESID 119 (I): CA 64.990 64.990 65.204 -0.214 RESID 119 (I): CB 38.351 38.351 37.921 0.430 RESID 119 (I): H 8.180 8.180 8.696 -0.516 RESID 120 (M): N 119.360 119.360 118.907 0.453 RESID 120 (M): HA 4.235 4.235 3.963 0.272 RESID 120 (M): CA 57.142 57.142 59.606 -2.464 RESID 120 (M): CB 31.809 31.809 32.402 -0.593 RESID 120 (M): H 7.516 7.516 8.321 -0.805 RESID 121 (L): N 117.913 117.913 120.148 -2.235 RESID 121 (L): HA 4.040 4.040 4.036 0.004 RESID 121 (L): CA 57.523 57.523 58.334 -0.811 RESID 121 (L): CB 41.838 41.838 40.648 1.190 RESID 121 (L): H 8.512 8.512 8.119 0.393 RESID 122 (Q): N 120.716 120.716 117.671 3.045 RESID 122 (Q): HA 4.121 4.121 3.917 0.204 RESID 122 (Q): CA 58.758 58.758 58.735 0.023 RESID 122 (Q): CB 28.098 28.098 28.536 -0.438 RESID 122 (Q): H 8.844 8.844 8.363 0.481 RESID 123 (A): N 121.242 121.242 121.554 -0.312 RESID 123 (A): HA 4.329 4.329 4.119 0.210 RESID 123 (A): CA 53.629 53.629 54.527 -0.898 RESID 123 (A): CB 18.450 18.450 18.389 0.061 RESID 123 (A): H 7.603 7.603 8.170 -0.567 RESID 124 (T): N 106.738 106.738 113.365 -6.627 RESID 124 (T): HA 4.059 4.059 3.968 0.091 RESID 124 (T): CA 64.094 64.094 65.221 -1.127 RESID 124 (T): CB 71.288 71.288 69.160 2.128 RESID 124 (T): H 7.506 7.506 8.145 -0.639 RESID 125 (G): N 108.305 108.305 109.460 -1.155 RESID 125 (G): CA 45.617 45.617 45.270 0.347 RESID 125 (G): H 7.694 7.694 7.740 -0.046 RESID 126 (E): N 120.089 120.089 119.683 0.406 RESID 126 (E): HA 4.316 4.316 4.638 -0.322 RESID 126 (E): CA 55.105 55.105 53.770 1.335 RESID 126 (E): CB 31.138 31.138 32.228 -1.090 RESID 126 (E): H 7.518 7.518 7.853 -0.335 RESID 127 (T): N 119.909 119.909 115.497 4.412 RESID 127 (T): HA 4.445 4.445 4.390 0.055 RESID 127 (T): CA 63.529 63.529 62.820 0.709 RESID 127 (T): CB 68.673 68.673 68.193 0.480 RESID 127 (T): H 8.662 8.662 8.318 0.344 RESID 128 (I): N 128.706 128.706 122.819 5.887 RESID 128 (I): HA 4.659 4.659 4.682 -0.023 RESID 128 (I): CA 57.681 57.681 59.306 -1.625 RESID 128 (I): CB 38.375 38.375 40.445 -2.070 RESID 128 (I): H 8.389 8.389 8.089 0.300 RESID 129 (T): N 119.843 119.843 113.291 6.552 RESID 129 (T): CA 59.858 59.858 59.566 0.292 RESID 129 (T): CB 72.300 72.300 70.988 1.312 RESID 129 (T): H 9.704 9.704 7.930 1.774 RESID 130 (E): N 119.739 119.739 120.744 -1.005 RESID 130 (E): HA 4.047 4.047 4.005 0.042 RESID 130 (E): CA 59.836 59.836 59.962 -0.126 RESID 130 (E): CB 29.180 29.180 28.961 0.219 RESID 130 (E): H 8.929 8.929 8.897 0.032 RESID 131 (D): N 117.673 117.673 117.336 0.337 RESID 131 (D): HA 4.384 4.384 4.409 -0.025 RESID 131 (D): CA 57.425 57.425 57.248 0.177 RESID 131 (D): CB 40.892 40.892 39.682 1.210 RESID 131 (D): H 7.845 7.845 8.672 -0.827 RESID 132 (D): N 119.902 119.902 120.781 -0.879 RESID 132 (D): HA 4.231 4.231 4.407 -0.176 RESID 132 (D): CA 58.230 58.230 57.274 0.956 RESID 132 (D): CB 42.100 42.100 40.915 1.185 RESID 132 (D): H 7.591 7.591 7.717 -0.126 RESID 133 (I): N 116.627 116.627 120.045 -3.418 RESID 133 (I): HA 3.346 3.346 3.618 -0.272 RESID 133 (I): CA 65.415 65.415 65.669 -0.254 RESID 133 (I): CB 38.755 38.755 37.837 0.918 RESID 133 (I): H 7.189 7.189 7.607 -0.418 RESID 134 (E): N 117.867 117.867 119.393 -1.526 RESID 134 (E): HA 3.902 3.902 3.989 -0.087 RESID 134 (E): CA 59.605 59.605 60.144 -0.539 RESID 134 (E): CB 30.123 30.123 29.311 0.812 RESID 134 (E): H 8.163 8.163 8.187 -0.024 RESID 135 (E): N 116.298 116.298 120.860 -4.562 RESID 135 (E): HA 4.238 4.238 4.102 0.136 RESID 135 (E): CA 58.870 58.870 59.562 -0.693 RESID 135 (E): CB 29.378 29.378 29.643 -0.265 RESID 135 (E): H 8.462 8.462 8.430 0.032 RESID 136 (L): N 121.022 121.022 120.305 0.717 RESID 136 (L): HA 4.269 4.269 4.187 0.082 RESID 136 (L): CA 58.502 58.502 58.531 -0.028 RESID 136 (L): CB 41.826 41.826 41.899 -0.073 RESID 136 (L): H 8.130 8.130 8.715 -0.585 RESID 137 (M): N 118.027 118.027 119.321 -1.294 RESID 137 (M): HA 4.318 4.318 3.961 0.357 RESID 137 (M): CA 57.731 57.731 58.361 -0.630 RESID 137 (M): CB 30.559 30.559 32.076 -1.517 RESID 137 (M): H 8.200 8.200 8.207 -0.007 RESID 138 (K): N 117.427 117.427 118.588 -1.161 RESID 138 (K): HA 4.071 4.071 3.932 0.139 RESID 138 (K): CA 59.012 59.012 59.875 -0.863 RESID 138 (K): CB 32.597 32.597 32.132 0.465 RESID 138 (K): H 8.073 8.073 8.166 -0.093 RESID 139 (D): N 117.380 117.380 118.126 -0.746 RESID 139 (D): HA 4.388 4.388 4.469 -0.081 RESID 139 (D): CA 56.793 56.793 57.135 -0.342 RESID 139 (D): CB 43.444 43.444 41.247 2.197 RESID 139 (D): H 7.676 7.676 8.252 -0.576 RESID 140 (G): N 101.692 101.692 107.477 -5.785 RESID 140 (G): CA 46.323 46.323 46.051 0.272 RESID 140 (G): H 7.878 7.878 8.153 -0.275 RESID 141 (D): N 120.540 120.540 122.341 -1.801 RESID 141 (D): HA 4.592 4.592 4.937 -0.345 RESID 141 (D): CA 53.303 53.303 52.211 1.092 RESID 141 (D): CB 39.524 39.524 39.638 -0.114 RESID 141 (D): H 8.545 8.545 8.336 0.209 RESID 142 (K): N 125.906 125.906 125.317 0.589 RESID 142 (K): HA 4.177 4.177 4.098 0.079 RESID 142 (K): CA 57.788 57.788 58.405 -0.617 RESID 142 (K): CB 33.043 33.043 32.134 0.909 RESID 142 (K): H 7.794 7.794 8.104 -0.310 RESID 143 (N): N 113.688 113.688 115.318 -1.630 RESID 143 (N): HA 4.820 4.820 4.805 0.015 RESID 143 (N): CA 51.678 51.678 53.208 -1.530 RESID 143 (N): CB 37.159 37.159 38.924 -1.765 RESID 143 (N): H 8.120 8.120 8.132 -0.012 RESID 144 (N): N 115.756 115.756 117.129 -1.373 RESID 144 (N): HA 4.507 4.507 4.570 -0.063 RESID 144 (N): CA 55.071 55.071 54.077 0.994 RESID 144 (N): CB 38.019 38.019 37.566 0.453 RESID 144 (N): H 7.734 7.734 8.018 -0.284 RESID 145 (D): N 118.420 118.420 117.503 0.917 RESID 145 (D): HA 4.726 4.726 4.662 0.064 RESID 145 (D): CA 52.984 52.984 53.533 -0.549 RESID 145 (D): CB 40.965 40.965 41.017 -0.052 RESID 145 (D): H 8.691 8.691 8.362 0.329 RESID 146 (G): N 112.933 112.933 109.274 3.659 RESID 146 (G): CA 45.766 45.766 45.268 0.498 RESID 146 (G): H 10.308 10.308 9.129 1.179 RESID 147 (R): N 115.573 115.573 116.280 -0.707 RESID 147 (R): HA 4.925 4.925 4.890 0.035 RESID 147 (R): CA 53.951 53.951 54.186 -0.235 RESID 147 (R): CB 34.378 34.378 33.222 1.156 RESID 147 (R): H 7.695 7.695 7.914 -0.219 RESID 148 (I): N 126.115 126.115 120.133 5.982 RESID 148 (I): HA 5.076 5.076 4.402 0.674 RESID 148 (I): CA 60.559 60.559 58.599 1.960 RESID 148 (I): CB 39.997 39.997 36.767 3.230 RESID 148 (I): H 9.437 9.437 8.596 0.841 RESID 149 (D): N 129.275 129.275 128.188 1.087 RESID 149 (D): HA 5.183 5.183 5.201 -0.018 RESID 149 (D): CA 52.504 52.504 52.905 -0.401 RESID 149 (D): CB 41.901 41.901 44.725 -2.824 RESID 149 (D): H 9.393 9.393 9.004 0.389 RESID 150 (Y): N 118.691 118.691 121.492 -2.801 RESID 150 (Y): CA 62.189 62.189 62.271 -0.082 RESID 150 (Y): CB 38.089 38.089 38.487 -0.398 RESID 150 (Y): H 8.447 8.447 8.845 -0.398 RESID 151 (D): N 118.110 118.110 118.056 0.054 RESID 151 (D): HA 4.085 4.085 4.272 -0.187 RESID 151 (D): CA 57.946 57.946 58.524 -0.578 RESID 151 (D): CB 40.624 40.624 40.051 0.573 RESID 151 (D): H 7.751 7.751 8.868 -1.117 RESID 152 (E): N 120.442 120.442 119.711 0.731 RESID 152 (E): HA 4.044 4.044 4.079 -0.035 RESID 152 (E): CA 58.684 58.684 59.182 -0.498 RESID 152 (E): CB 29.709 29.709 29.384 0.325 RESID 152 (E): H 8.886 8.886 8.458 0.428 RESID 153 (F): N 125.249 125.249 121.497 3.752 RESID 153 (F): HA 4.020 4.020 4.272 -0.252 RESID 153 (F): CA 61.706 61.706 61.315 0.391 RESID 153 (F): CB 39.778 39.778 39.377 0.401 RESID 153 (F): H 9.317 9.317 8.670 0.647 RESID 154 (L): N 117.540 117.540 120.840 -3.300 RESID 154 (L): HA 3.672 3.672 3.667 0.005 RESID 154 (L): CA 58.093 58.093 58.770 -0.677 RESID 154 (L): CB 41.488 41.488 41.516 -0.028 RESID 154 (L): H 7.865 7.865 8.203 -0.338 RESID 155 (E): N 116.250 116.250 119.002 -2.752 RESID 155 (E): HA 4.074 4.074 3.883 0.191 RESID 155 (E): CA 58.622 58.622 59.368 -0.746 RESID 155 (E): CB 29.820 29.820 29.465 0.355 RESID 155 (E): H 6.918 6.918 7.552 -0.634 RESID 156 (F): N 122.258 122.258 121.656 0.602 RESID 156 (F): HA 4.599 4.599 4.383 0.216 RESID 156 (F): CA 58.937 58.937 61.170 -2.233 RESID 156 (F): CB 40.804 40.804 39.294 1.510 RESID 156 (F): H 8.613 8.613 8.076 0.537 RESID 157 (M): N 111.726 111.726 116.601 -4.875 RESID 157 (M): HA 4.350 4.350 3.703 0.647 RESID 157 (M): CA 52.981 52.981 58.611 -5.630 RESID 157 (M): CB 32.414 32.414 31.660 0.754 RESID 157 (M): H 7.472 7.472 8.424 -0.952 RESID 158 (K): N 123.754 123.754 121.463 2.291 RESID 158 (K): HA 4.006 4.006 4.191 -0.185 RESID 158 (K): CA 58.607 58.607 58.605 0.002 RESID 158 (K): CB 32.188 32.188 31.916 0.272 RESID 158 (K): H 7.152 7.152 7.845 -0.693 RESID 159 (G): N 112.975 112.975 106.943 6.032 RESID 159 (G): CA 45.495 45.495 46.462 -0.967 RESID 159 (G): H 8.862 8.862 7.803 1.059 RESID 160 (V): N 121.510 121.510 120.835 0.675 RESID 160 (V): HA 3.784 3.784 3.745 0.039 RESID 160 (V): CA 63.251 63.251 63.867 -0.616 RESID 160 (V): CB 31.976 31.976 31.898 0.078 RESID 160 (V): H 7.413 7.413 7.176 0.236 N HA C CA CB H RESID 92 (K): 0.971 -0.212 ----- 1.200 -0.807 0.647 RESID 93 (S): -4.859 0.468 ----- -4.254 1.661 -0.326 RESID 94 (E): 1.894 -0.041 ----- -0.146 0.041 0.068 RESID 95 (E): 0.531 0.008 ----- 0.385 -0.325 0.814 RESID 96 (E): 0.899 0.111 ----- 0.082 0.622 -0.158 RESID 97 (L): -2.490 0.156 ----- 0.013 0.210 -0.066 RESID 98 (S): 0.619 -0.070 ----- -0.617 -0.154 0.120 RESID 99 (D): -0.808 0.187 ----- 0.133 0.408 -0.252 RESID 100 (L): -2.453 0.064 ----- -0.399 -0.652 0.436 RESID 101 (F): 1.242 0.245 ----- 0.833 0.089 -0.089 RESID 102 (R): -4.510 0.049 ----- -0.161 0.050 -0.775 RESID 103 (M): -1.557 0.139 ----- -2.397 1.622 -0.454 RESID 104 (F): -4.131 0.075 ----- -0.768 2.165 -0.057 RESID 105 (D): -1.041 -0.447 ----- -2.412 -3.000 -0.226 RESID 106 (K): -0.128 -0.341 ----- 1.749 0.421 -0.546 RESID 107 (N): -3.855 -0.123 ----- -1.153 -2.056 0.145 RESID 108 (A): 1.139 0.184 ----- 0.850 -0.111 -0.258 RESID 109 (D): 0.599 0.241 ----- -2.067 -0.433 0.505 RESID 110 (G): 6.578 ----- ----- 0.320 ----- 1.839 RESID 111 (Y): -3.248 0.407 ----- -1.200 1.191 -0.346 RESID 112 (I): 2.396 0.211 ----- -0.643 1.039 1.686 RESID 113 (D): 2.603 -0.131 ----- -0.213 -0.655 0.580 RESID 114 (L): -0.896 0.066 ----- -0.045 0.810 -0.304 RESID 115 (D): -0.354 0.023 ----- 0.237 0.124 -0.636 RESID 116 (E): 0.818 -0.000 ----- -0.610 -0.404 0.744 RESID 117 (L): 1.078 -0.017 ----- 0.375 0.558 0.603 RESID 118 (K): -1.947 -0.186 ----- 1.734 0.156 0.450 RESID 119 (I): -1.086 -0.022 ----- -0.214 0.430 -0.516 RESID 120 (M): 0.453 0.272 ----- -2.464 -0.593 -0.805 RESID 121 (L): -2.235 0.004 ----- -0.811 1.190 0.393 RESID 122 (Q): 3.045 0.204 ----- 0.023 -0.438 0.481 RESID 123 (A): -0.312 0.210 ----- -0.898 0.061 -0.567 RESID 124 (T): -6.627 0.091 ----- -1.127 2.128 -0.639 RESID 125 (G): -1.155 ----- ----- 0.347 ----- -0.046 RESID 126 (E): 0.406 -0.322 ----- 1.335 -1.090 -0.335 RESID 127 (T): 4.412 0.055 ----- 0.709 0.480 0.344 RESID 128 (I): 5.887 -0.023 ----- -1.625 -2.070 0.300 RESID 129 (T): 6.552 ----- ----- 0.292 1.312 1.774 RESID 130 (E): -1.005 0.042 ----- -0.126 0.219 0.032 RESID 131 (D): 0.337 -0.025 ----- 0.177 1.210 -0.827 RESID 132 (D): -0.879 -0.176 ----- 0.956 1.185 -0.126 RESID 133 (I): -3.418 -0.272 ----- -0.254 0.918 -0.418 RESID 134 (E): -1.526 -0.087 ----- -0.539 0.812 -0.024 RESID 135 (E): -4.562 0.136 ----- -0.693 -0.265 0.032 RESID 136 (L): 0.717 0.082 ----- -0.028 -0.073 -0.585 RESID 137 (M): -1.294 0.357 ----- -0.630 -1.517 -0.007 RESID 138 (K): -1.161 0.139 ----- -0.863 0.465 -0.093 RESID 139 (D): -0.746 -0.081 ----- -0.342 2.197 -0.576 RESID 140 (G): -5.785 ----- ----- 0.272 ----- -0.275 RESID 141 (D): -1.801 -0.345 ----- 1.092 -0.114 0.209 RESID 142 (K): 0.589 0.079 ----- -0.617 0.909 -0.310 RESID 143 (N): -1.630 0.015 ----- -1.530 -1.765 -0.012 RESID 144 (N): -1.373 -0.063 ----- 0.994 0.453 -0.284 RESID 145 (D): 0.917 0.064 ----- -0.549 -0.052 0.329 RESID 146 (G): 3.659 ----- ----- 0.498 ----- 1.179 RESID 147 (R): -0.707 0.035 ----- -0.235 1.156 -0.219 RESID 148 (I): 5.982 0.674 ----- 1.960 3.230 0.841 RESID 149 (D): 1.087 -0.018 ----- -0.401 -2.824 0.389 RESID 150 (Y): -2.801 ----- ----- -0.082 -0.398 -0.398 RESID 151 (D): 0.054 -0.187 ----- -0.578 0.573 -1.117 RESID 152 (E): 0.731 -0.035 ----- -0.498 0.325 0.428 RESID 153 (F): 3.752 -0.252 ----- 0.391 0.401 0.647 RESID 154 (L): -3.300 0.005 ----- -0.677 -0.028 -0.338 RESID 155 (E): -2.752 0.191 ----- -0.746 0.355 -0.634 RESID 156 (F): 0.602 0.216 ----- -2.233 1.510 0.537 RESID 157 (M): -4.875 0.647 ----- -5.630 0.754 -0.952 RESID 158 (K): 2.291 -0.185 ----- 0.002 0.272 -0.693 RESID 159 (G): 6.032 ----- ----- -0.967 ----- 1.059 RESID 160 (V): 0.675 0.039 ----- -0.616 0.078 0.236 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 69 Average Difference: 0.199 +/- 2.898 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 73 Average Difference: -0.075 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 70 Average Difference: 0.385 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 64 Average Difference: -0.218 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 69 Average Difference: -0.037 +/- 0.622 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.656 -0.880 RESID 92 (K): N 120.954 120.954 118.769 2.185 RESID 92 (K): HA 4.449 4.449 4.180 0.269 RESID 92 (K): CA 56.029 56.029 56.715 -0.686 RESID 92 (K): CB 33.625 33.625 31.689 1.936 RESID 92 (K): H 8.563 8.563 8.356 0.207 RESID 93 (S): N 117.474 117.474 115.283 2.191 RESID 93 (S): HA 4.479 4.479 4.238 0.241 RESID 93 (S): CA 58.220 58.220 61.403 -3.183 RESID 93 (S): CB 64.723 64.723 62.921 1.802 RESID 93 (S): H 8.800 8.800 8.599 0.201 RESID 94 (E): N 122.076 122.076 120.442 1.634 RESID 94 (E): HA 4.054 4.054 4.147 -0.093 RESID 94 (E): CA 59.720 59.720 59.722 -0.002 RESID 94 (E): CB 29.250 29.250 29.209 0.041 RESID 94 (E): H 8.865 8.865 8.869 -0.004 RESID 95 (E): N 119.442 119.442 118.512 0.930 RESID 95 (E): HA 4.126 4.126 4.029 0.097 RESID 95 (E): CA 59.393 59.393 59.204 0.189 RESID 95 (E): CB 29.375 29.375 29.324 0.051 RESID 95 (E): H 8.572 8.572 8.616 -0.044 RESID 96 (E): N 120.540 120.540 120.198 0.342 RESID 96 (E): HA 4.308 4.308 4.138 0.170 RESID 96 (E): CA 59.009 59.009 58.938 0.071 RESID 96 (E): CB 30.142 30.142 29.412 0.730 RESID 96 (E): H 8.040 8.040 7.533 0.507 RESID 97 (L): N 119.593 119.593 121.388 -1.795 RESID 97 (L): HA 4.304 4.304 4.002 0.302 RESID 97 (L): CA 58.587 58.587 58.338 0.249 RESID 97 (L): CB 41.992 41.992 41.793 0.199 RESID 97 (L): H 8.535 8.535 7.607 0.928 RESID 98 (S): N 115.745 115.745 115.968 -0.223 RESID 98 (S): HA 4.298 4.298 4.359 -0.061 RESID 98 (S): CA 62.049 62.049 62.515 -0.466 RESID 98 (S): CB 62.337 62.337 62.841 -0.504 RESID 98 (S): H 8.609 8.609 8.237 0.372 RESID 99 (D): N 121.711 121.711 123.255 -1.544 RESID 99 (D): HA 4.711 4.711 4.523 0.188 RESID 99 (D): CA 57.402 57.402 57.458 -0.056 RESID 99 (D): CB 41.313 41.313 40.516 0.798 RESID 99 (D): H 7.570 7.570 7.837 -0.267 RESID 100 (L): N 118.089 118.089 120.104 -2.015 RESID 100 (L): HA 4.158 4.158 4.216 -0.058 RESID 100 (L): CA 58.255 58.255 57.874 0.381 RESID 100 (L): CB 41.445 41.445 41.848 -0.403 RESID 100 (L): H 8.163 8.163 8.180 -0.017 RESID 101 (F): N 120.462 120.462 120.585 -0.123 RESID 101 (F): HA 3.677 3.677 4.242 -0.565 RESID 101 (F): CA 62.234 62.234 61.844 0.390 RESID 101 (F): CB 39.250 39.250 39.460 -0.210 RESID 101 (F): H 8.757 8.757 8.518 0.239 RESID 102 (R): N 115.513 115.513 118.272 -2.759 RESID 102 (R): HA 3.997 3.997 4.038 -0.041 RESID 102 (R): CA 59.140 59.140 59.608 -0.468 RESID 102 (R): CB 30.382 30.382 30.473 -0.091 RESID 102 (R): H 7.484 7.484 8.724 -1.240 RESID 103 (M): N 114.224 114.224 115.709 -1.485 RESID 103 (M): HA 4.374 4.374 4.258 0.116 RESID 103 (M): CA 55.930 55.930 58.111 -2.181 RESID 103 (M): CB 34.125 34.125 32.551 1.574 RESID 103 (M): H 7.609 7.609 8.098 -0.489 RESID 104 (F): N 115.069 115.069 119.173 -4.104 RESID 104 (F): HA 4.285 4.285 4.239 0.046 RESID 104 (F): CA 59.418 59.418 60.855 -1.437 RESID 104 (F): CB 41.679 41.679 38.968 2.711 RESID 104 (F): H 7.377 7.377 7.696 -0.319 RESID 105 (D): N 116.734 116.734 117.665 -0.931 RESID 105 (D): HA 4.435 4.435 4.825 -0.390 RESID 105 (D): CA 52.274 52.274 54.138 -1.864 RESID 105 (D): CB 38.893 38.893 40.945 -2.052 RESID 105 (D): H 7.289 7.289 7.434 -0.145 RESID 106 (K): N 124.254 124.254 125.183 -0.929 RESID 106 (K): HA 4.039 4.039 4.342 -0.303 RESID 106 (K): CA 58.295 58.295 56.700 1.595 RESID 106 (K): CB 32.962 32.962 32.490 0.472 RESID 106 (K): H 7.504 7.504 8.021 -0.517 RESID 107 (N): N 113.629 113.629 117.819 -4.190 RESID 107 (N): HA 4.740 4.740 4.697 0.043 RESID 107 (N): CA 51.707 51.707 52.613 -0.906 RESID 107 (N): CB 36.915 36.915 37.809 -0.894 RESID 107 (N): H 8.018 8.018 8.615 -0.597 RESID 108 (A): N 121.355 121.355 118.693 2.662 RESID 108 (A): HA 4.101 4.101 4.004 0.097 RESID 108 (A): CA 54.195 54.195 53.769 0.426 RESID 108 (A): CB 17.012 17.012 16.724 0.288 RESID 108 (A): H 7.821 7.821 7.647 0.174 RESID 109 (D): N 118.373 118.373 116.446 1.927 RESID 109 (D): HA 4.708 4.708 4.436 0.272 RESID 109 (D): CA 53.232 53.232 54.649 -1.417 RESID 109 (D): CB 40.916 40.916 41.108 -0.192 RESID 109 (D): H 8.536 8.536 8.395 0.141 RESID 110 (G): N 112.185 112.185 107.704 4.481 RESID 110 (G): CA 44.998 44.998 44.995 0.003 RESID 110 (G): H 10.403 10.403 8.376 2.027 RESID 111 (Y): N 115.630 115.630 117.777 -2.147 RESID 111 (Y): HA 5.185 5.185 5.363 -0.178 RESID 111 (Y): CA 56.106 56.106 56.674 -0.568 RESID 111 (Y): CB 43.080 43.080 41.526 1.554 RESID 111 (Y): H 8.014 8.014 8.659 -0.645 RESID 112 (I): N 125.631 125.631 122.996 2.635 RESID 112 (I): HA 4.767 4.767 4.255 0.512 RESID 112 (I): CA 60.581 60.581 58.835 1.746 RESID 112 (I): CB 38.844 38.844 35.717 3.127 RESID 112 (I): H 9.843 9.843 9.099 0.744 RESID 113 (D): N 128.285 128.285 127.496 0.789 RESID 113 (D): HA 4.971 4.971 4.894 0.077 RESID 113 (D): CA 51.938 51.938 53.488 -1.550 RESID 113 (D): CB 42.185 42.185 43.713 -1.528 RESID 113 (D): H 9.041 9.041 8.762 0.279 RESID 114 (L): N 118.696 118.696 123.938 -5.242 RESID 114 (L): HA 3.999 3.999 3.984 0.015 RESID 114 (L): CA 58.887 58.887 58.897 -0.010 RESID 114 (L): CB 42.687 42.687 42.169 0.518 RESID 114 (L): H 8.537 8.537 8.807 -0.270 RESID 115 (D): N 118.268 118.268 117.338 0.930 RESID 115 (D): HA 4.392 4.392 4.304 0.088 RESID 115 (D): CA 57.908 57.908 58.019 -0.111 RESID 115 (D): CB 40.628 40.628 40.454 0.174 RESID 115 (D): H 7.923 7.923 8.518 -0.595 RESID 116 (E): N 121.343 121.343 119.880 1.463 RESID 116 (E): HA 4.012 4.012 3.971 0.041 RESID 116 (E): CA 59.192 59.192 59.306 -0.114 RESID 116 (E): CB 29.445 29.445 29.511 -0.066 RESID 116 (E): H 8.669 8.669 8.220 0.449 RESID 117 (L): N 121.233 121.233 120.709 0.524 RESID 117 (L): HA 4.116 4.116 4.161 -0.045 RESID 117 (L): CA 58.500 58.500 58.156 0.344 RESID 117 (L): CB 42.086 42.086 42.258 -0.172 RESID 117 (L): H 8.625 8.625 8.536 0.089 RESID 118 (K): N 118.773 118.773 119.606 -0.833 RESID 118 (K): HA 3.833 3.833 4.042 -0.209 RESID 118 (K): CA 61.285 61.285 59.178 2.107 RESID 118 (K): CB 32.541 32.541 31.471 1.070 RESID 118 (K): H 8.612 8.612 8.457 0.155 RESID 119 (I): N 119.363 119.363 121.554 -2.191 RESID 119 (I): HA 3.817 3.817 3.985 -0.168 RESID 119 (I): CA 64.990 64.990 64.854 0.136 RESID 119 (I): CB 38.351 38.351 36.917 1.434 RESID 119 (I): H 8.180 8.180 8.566 -0.386 RESID 120 (M): N 119.360 119.360 119.357 0.003 RESID 120 (M): HA 4.235 4.235 4.049 0.186 RESID 120 (M): CA 57.142 57.142 59.270 -2.128 RESID 120 (M): CB 31.809 31.809 32.348 -0.539 RESID 120 (M): H 7.516 7.516 7.773 -0.257 RESID 121 (L): N 117.913 117.913 120.608 -2.695 RESID 121 (L): HA 4.040 4.040 3.995 0.045 RESID 121 (L): CA 57.523 57.523 58.249 -0.726 RESID 121 (L): CB 41.838 41.838 40.618 1.220 RESID 121 (L): H 8.512 8.512 8.527 -0.015 RESID 122 (Q): N 120.716 120.716 118.665 2.051 RESID 122 (Q): HA 4.121 4.121 3.976 0.145 RESID 122 (Q): CA 58.758 58.758 58.854 -0.096 RESID 122 (Q): CB 28.098 28.098 28.480 -0.382 RESID 122 (Q): H 8.844 8.844 8.936 -0.092 RESID 123 (A): N 121.242 121.242 121.804 -0.562 RESID 123 (A): HA 4.329 4.329 4.140 0.189 RESID 123 (A): CA 53.629 53.629 54.691 -1.062 RESID 123 (A): CB 18.450 18.450 18.469 -0.019 RESID 123 (A): H 7.603 7.603 7.993 -0.390 RESID 124 (T): N 106.738 106.738 112.963 -6.225 RESID 124 (T): HA 4.059 4.059 4.091 -0.032 RESID 124 (T): CA 64.094 64.094 65.069 -0.975 RESID 124 (T): CB 71.288 71.288 69.380 1.908 RESID 124 (T): H 7.506 7.506 7.915 -0.409 RESID 125 (G): N 108.305 108.305 108.532 -0.227 RESID 125 (G): CA 45.617 45.617 45.513 0.104 RESID 125 (G): H 7.694 7.694 8.554 -0.860 RESID 126 (E): N 120.089 120.089 119.841 0.248 RESID 126 (E): HA 4.316 4.316 4.225 0.091 RESID 126 (E): CA 55.105 55.105 57.979 -2.874 RESID 126 (E): CB 31.138 31.138 30.057 1.081 RESID 126 (E): H 7.518 7.518 8.509 -0.991 RESID 127 (T): N 119.909 119.909 109.729 10.180 RESID 127 (T): HA 4.445 4.445 4.514 -0.069 RESID 127 (T): CA 63.529 63.529 61.132 2.397 RESID 127 (T): CB 68.673 68.673 71.577 -2.904 RESID 127 (T): H 8.662 8.662 7.900 0.762 RESID 128 (I): N 128.706 128.706 121.129 7.577 RESID 128 (I): HA 4.659 4.659 4.602 0.057 RESID 128 (I): CA 57.681 57.681 60.683 -3.002 RESID 128 (I): CB 38.375 38.375 37.222 1.153 RESID 128 (I): H 8.389 8.389 8.585 -0.196 RESID 129 (T): N 119.843 119.843 112.760 7.083 RESID 129 (T): CA 59.858 59.858 62.108 -2.249 RESID 129 (T): CB 72.300 72.300 69.687 2.613 RESID 129 (T): H 9.704 9.704 7.931 1.773 RESID 130 (E): N 119.739 119.739 118.376 1.363 RESID 130 (E): HA 4.047 4.047 3.752 0.295 RESID 130 (E): CA 59.836 59.836 59.827 0.009 RESID 130 (E): CB 29.180 29.180 27.895 1.285 RESID 130 (E): H 8.929 8.929 8.558 0.371 RESID 131 (D): N 117.673 117.673 118.197 -0.524 RESID 131 (D): HA 4.384 4.384 4.342 0.042 RESID 131 (D): CA 57.425 57.425 57.534 -0.109 RESID 131 (D): CB 40.892 40.892 40.238 0.654 RESID 131 (D): H 7.845 7.845 8.408 -0.563 RESID 132 (D): N 119.902 119.902 117.680 2.222 RESID 132 (D): HA 4.231 4.231 4.417 -0.186 RESID 132 (D): CA 58.230 58.230 57.138 1.092 RESID 132 (D): CB 42.100 42.100 40.274 1.826 RESID 132 (D): H 7.591 7.591 8.385 -0.794 RESID 133 (I): N 116.627 116.627 120.268 -3.641 RESID 133 (I): HA 3.346 3.346 3.885 -0.539 RESID 133 (I): CA 65.415 65.415 62.557 2.858 RESID 133 (I): CB 38.755 38.755 36.759 1.996 RESID 133 (I): H 7.189 7.189 7.712 -0.523 RESID 134 (E): N 117.867 117.867 120.308 -2.441 RESID 134 (E): HA 3.902 3.902 3.978 -0.076 RESID 134 (E): CA 59.605 59.605 59.783 -0.178 RESID 134 (E): CB 30.123 30.123 29.228 0.895 RESID 134 (E): H 8.163 8.163 8.437 -0.274 RESID 135 (E): N 116.298 116.298 120.333 -4.035 RESID 135 (E): HA 4.238 4.238 4.085 0.153 RESID 135 (E): CA 58.870 58.870 59.453 -0.583 RESID 135 (E): CB 29.378 29.378 29.585 -0.207 RESID 135 (E): H 8.462 8.462 8.278 0.184 RESID 136 (L): N 121.022 121.022 119.929 1.093 RESID 136 (L): HA 4.269 4.269 4.094 0.175 RESID 136 (L): CA 58.502 58.502 57.830 0.672 RESID 136 (L): CB 41.826 41.826 41.850 -0.024 RESID 136 (L): H 8.130 8.130 8.049 0.081 RESID 137 (M): N 118.027 118.027 118.321 -0.294 RESID 137 (M): HA 4.318 4.318 3.953 0.365 RESID 137 (M): CA 57.731 57.731 57.495 0.236 RESID 137 (M): CB 30.559 30.559 30.961 -0.402 RESID 137 (M): H 8.200 8.200 8.381 -0.181 RESID 138 (K): N 117.427 117.427 118.594 -1.167 RESID 138 (K): HA 4.071 4.071 4.047 0.024 RESID 138 (K): CA 59.012 59.012 58.644 0.368 RESID 138 (K): CB 32.597 32.597 31.728 0.869 RESID 138 (K): H 8.073 8.073 7.850 0.223 RESID 139 (D): N 117.380 117.380 118.721 -1.341 RESID 139 (D): HA 4.388 4.388 4.521 -0.133 RESID 139 (D): CA 56.793 56.793 57.025 -0.232 RESID 139 (D): CB 43.444 43.444 41.339 2.105 RESID 139 (D): H 7.676 7.676 7.705 -0.029 RESID 140 (G): N 101.692 101.692 106.135 -4.443 RESID 140 (G): CA 46.323 46.323 45.377 0.946 RESID 140 (G): H 7.878 7.878 8.323 -0.445 RESID 141 (D): N 120.540 120.540 120.535 0.005 RESID 141 (D): HA 4.592 4.592 4.994 -0.402 RESID 141 (D): CA 53.303 53.303 54.062 -0.759 RESID 141 (D): CB 39.524 39.524 41.581 -2.057 RESID 141 (D): H 8.545 8.545 8.215 0.330 RESID 142 (K): N 125.906 125.906 125.782 0.124 RESID 142 (K): HA 4.177 4.177 4.422 -0.245 RESID 142 (K): CA 57.788 57.788 57.115 0.673 RESID 142 (K): CB 33.043 33.043 33.217 -0.174 RESID 142 (K): H 7.794 7.794 9.200 -1.406 RESID 143 (N): N 113.688 113.688 116.685 -2.997 RESID 143 (N): HA 4.820 4.820 4.868 -0.048 RESID 143 (N): CA 51.678 51.678 52.436 -0.758 RESID 143 (N): CB 37.159 37.159 38.559 -1.400 RESID 143 (N): H 8.120 8.120 7.808 0.312 RESID 144 (N): N 115.756 115.756 117.718 -1.962 RESID 144 (N): HA 4.507 4.507 4.432 0.075 RESID 144 (N): CA 55.071 55.071 54.108 0.963 RESID 144 (N): CB 38.019 38.019 37.304 0.715 RESID 144 (N): H 7.734 7.734 8.104 -0.370 RESID 145 (D): N 118.420 118.420 116.156 2.264 RESID 145 (D): HA 4.726 4.726 4.578 0.148 RESID 145 (D): CA 52.984 52.984 53.532 -0.548 RESID 145 (D): CB 40.965 40.965 40.611 0.354 RESID 145 (D): H 8.691 8.691 8.437 0.255 RESID 146 (G): N 112.933 112.933 109.336 3.597 RESID 146 (G): CA 45.766 45.766 45.867 -0.101 RESID 146 (G): H 10.308 10.308 8.080 2.228 RESID 147 (R): N 115.573 115.573 115.810 -0.237 RESID 147 (R): HA 4.925 4.925 4.664 0.261 RESID 147 (R): CA 53.951 53.951 53.934 0.017 RESID 147 (R): CB 34.378 34.378 33.210 1.168 RESID 147 (R): H 7.695 7.695 7.637 0.058 RESID 148 (I): N 126.115 126.115 121.923 4.192 RESID 148 (I): HA 5.076 5.076 4.616 0.460 RESID 148 (I): CA 60.559 60.559 58.360 2.199 RESID 148 (I): CB 39.997 39.997 37.600 2.397 RESID 148 (I): H 9.437 9.437 8.483 0.954 RESID 149 (D): N 129.275 129.275 128.886 0.389 RESID 149 (D): HA 5.183 5.183 5.499 -0.316 RESID 149 (D): CA 52.504 52.504 52.252 0.253 RESID 149 (D): CB 41.901 41.901 42.355 -0.454 RESID 149 (D): H 9.393 9.393 8.744 0.649 RESID 150 (Y): N 118.691 118.691 119.201 -0.510 RESID 150 (Y): CA 62.189 62.189 63.153 -0.964 RESID 150 (Y): CB 38.089 38.089 38.771 -0.682 RESID 150 (Y): H 8.447 8.447 8.891 -0.444 RESID 151 (D): N 118.110 118.110 118.584 -0.474 RESID 151 (D): HA 4.085 4.085 4.430 -0.345 RESID 151 (D): CA 57.946 57.946 57.856 0.090 RESID 151 (D): CB 40.624 40.624 40.400 0.224 RESID 151 (D): H 7.751 7.751 8.107 -0.356 RESID 152 (E): N 120.442 120.442 120.241 0.201 RESID 152 (E): HA 4.044 4.044 4.074 -0.030 RESID 152 (E): CA 58.684 58.684 59.295 -0.612 RESID 152 (E): CB 29.709 29.709 29.802 -0.093 RESID 152 (E): H 8.886 8.886 8.758 0.128 RESID 153 (F): N 125.249 125.249 120.929 4.320 RESID 153 (F): HA 4.020 4.020 4.297 -0.277 RESID 153 (F): CA 61.706 61.706 60.644 1.062 RESID 153 (F): CB 39.778 39.778 39.305 0.473 RESID 153 (F): H 9.317 9.317 8.907 0.410 RESID 154 (L): N 117.540 117.540 121.250 -3.710 RESID 154 (L): HA 3.672 3.672 3.793 -0.121 RESID 154 (L): CA 58.093 58.093 58.633 -0.541 RESID 154 (L): CB 41.488 41.488 41.436 0.052 RESID 154 (L): H 7.865 7.865 8.357 -0.492 RESID 155 (E): N 116.250 116.250 119.265 -3.015 RESID 155 (E): HA 4.074 4.074 3.917 0.157 RESID 155 (E): CA 58.622 58.622 58.996 -0.374 RESID 155 (E): CB 29.820 29.820 28.954 0.865 RESID 155 (E): H 6.918 6.918 7.772 -0.854 RESID 156 (F): N 122.258 122.258 122.690 -0.432 RESID 156 (F): HA 4.599 4.599 4.116 0.483 RESID 156 (F): CA 58.937 58.937 61.589 -2.652 RESID 156 (F): CB 40.804 40.804 39.218 1.586 RESID 156 (F): H 8.613 8.613 7.869 0.744 RESID 157 (M): N 111.726 111.726 117.036 -5.310 RESID 157 (M): HA 4.350 4.350 3.614 0.736 RESID 157 (M): CA 52.981 52.981 58.759 -5.778 RESID 157 (M): CB 32.414 32.414 32.197 0.217 RESID 157 (M): H 7.472 7.472 8.411 -0.939 RESID 158 (K): N 123.754 123.754 120.344 3.410 RESID 158 (K): HA 4.006 4.006 4.170 -0.164 RESID 158 (K): CA 58.607 58.607 58.506 0.101 RESID 158 (K): CB 32.188 32.188 32.024 0.164 RESID 158 (K): H 7.152 7.152 8.084 -0.932 RESID 159 (G): N 112.975 112.975 106.910 6.065 RESID 159 (G): CA 45.495 45.495 46.199 -0.704 RESID 159 (G): H 8.862 8.862 8.170 0.692 RESID 160 (V): N 121.510 121.510 119.135 2.375 RESID 160 (V): HA 3.784 3.784 3.769 0.015 RESID 160 (V): CA 63.251 63.251 64.080 -0.829 RESID 160 (V): CB 31.976 31.976 32.148 -0.172 RESID 160 (V): H 7.413 7.413 7.262 0.151 N HA C CA CB H RESID 92 (K): 2.185 0.269 ----- -0.686 1.936 0.207 RESID 93 (S): 2.191 0.241 ----- -3.183 1.802 0.201 RESID 94 (E): 1.634 -0.093 ----- -0.002 0.041 -0.004 RESID 95 (E): 0.930 0.097 ----- 0.189 0.051 -0.044 RESID 96 (E): 0.342 0.170 ----- 0.071 0.730 0.507 RESID 97 (L): -1.795 0.302 ----- 0.249 0.199 0.928 RESID 98 (S): -0.223 -0.061 ----- -0.466 -0.504 0.372 RESID 99 (D): -1.544 0.188 ----- -0.056 0.798 -0.267 RESID 100 (L): -2.015 -0.058 ----- 0.381 -0.403 -0.017 RESID 101 (F): -0.123 -0.565 ----- 0.390 -0.210 0.239 RESID 102 (R): -2.759 -0.041 ----- -0.468 -0.091 -1.240 RESID 103 (M): -1.485 0.116 ----- -2.181 1.574 -0.489 RESID 104 (F): -4.104 0.046 ----- -1.437 2.711 -0.319 RESID 105 (D): -0.931 -0.390 ----- -1.864 -2.052 -0.145 RESID 106 (K): -0.929 -0.303 ----- 1.595 0.472 -0.517 RESID 107 (N): -4.190 0.043 ----- -0.906 -0.894 -0.597 RESID 108 (A): 2.662 0.097 ----- 0.426 0.288 0.174 RESID 109 (D): 1.927 0.272 ----- -1.417 -0.192 0.141 RESID 110 (G): 4.481 ----- ----- 0.003 ----- 2.027 RESID 111 (Y): -2.147 -0.178 ----- -0.568 1.554 -0.645 RESID 112 (I): 2.635 0.512 ----- 1.746 3.127 0.744 RESID 113 (D): 0.789 0.077 ----- -1.550 -1.528 0.279 RESID 114 (L): -5.242 0.015 ----- -0.010 0.518 -0.270 RESID 115 (D): 0.930 0.088 ----- -0.111 0.174 -0.595 RESID 116 (E): 1.463 0.041 ----- -0.114 -0.066 0.449 RESID 117 (L): 0.524 -0.045 ----- 0.344 -0.172 0.089 RESID 118 (K): -0.833 -0.209 ----- 2.107 1.070 0.155 RESID 119 (I): -2.191 -0.168 ----- 0.136 1.434 -0.386 RESID 120 (M): 0.003 0.186 ----- -2.128 -0.539 -0.257 RESID 121 (L): -2.695 0.045 ----- -0.726 1.220 -0.015 RESID 122 (Q): 2.051 0.145 ----- -0.096 -0.382 -0.092 RESID 123 (A): -0.562 0.189 ----- -1.062 -0.019 -0.390 RESID 124 (T): -6.225 -0.032 ----- -0.975 1.908 -0.409 RESID 125 (G): -0.227 ----- ----- 0.104 ----- -0.860 RESID 126 (E): 0.248 0.091 ----- -2.874 1.081 -0.991 RESID 127 (T): 10.180 -0.069 ----- 2.397 -2.904 0.762 RESID 128 (I): 7.577 0.057 ----- -3.002 1.153 -0.196 RESID 129 (T): 7.083 ----- ----- -2.249 2.613 1.773 RESID 130 (E): 1.363 0.295 ----- 0.009 1.285 0.371 RESID 131 (D): -0.524 0.042 ----- -0.109 0.654 -0.563 RESID 132 (D): 2.222 -0.186 ----- 1.092 1.826 -0.794 RESID 133 (I): -3.641 -0.539 ----- 2.858 1.996 -0.523 RESID 134 (E): -2.441 -0.076 ----- -0.178 0.895 -0.274 RESID 135 (E): -4.035 0.153 ----- -0.583 -0.207 0.184 RESID 136 (L): 1.093 0.175 ----- 0.672 -0.024 0.081 RESID 137 (M): -0.294 0.365 ----- 0.236 -0.402 -0.181 RESID 138 (K): -1.167 0.024 ----- 0.368 0.869 0.223 RESID 139 (D): -1.341 -0.133 ----- -0.232 2.105 -0.029 RESID 140 (G): -4.443 ----- ----- 0.946 ----- -0.445 RESID 141 (D): 0.005 -0.402 ----- -0.759 -2.057 0.330 RESID 142 (K): 0.124 -0.245 ----- 0.673 -0.174 -1.406 RESID 143 (N): -2.997 -0.048 ----- -0.758 -1.400 0.312 RESID 144 (N): -1.962 0.075 ----- 0.963 0.715 -0.370 RESID 145 (D): 2.264 0.148 ----- -0.548 0.354 0.255 RESID 146 (G): 3.597 ----- ----- -0.101 ----- 2.228 RESID 147 (R): -0.237 0.261 ----- 0.017 1.168 0.058 RESID 148 (I): 4.192 0.460 ----- 2.199 2.397 0.954 RESID 149 (D): 0.389 -0.316 ----- 0.253 -0.454 0.649 RESID 150 (Y): -0.510 ----- ----- -0.964 -0.682 -0.444 RESID 151 (D): -0.474 -0.345 ----- 0.090 0.224 -0.356 RESID 152 (E): 0.201 -0.030 ----- -0.612 -0.093 0.128 RESID 153 (F): 4.320 -0.277 ----- 1.062 0.473 0.410 RESID 154 (L): -3.710 -0.121 ----- -0.541 0.052 -0.492 RESID 155 (E): -3.015 0.157 ----- -0.374 0.865 -0.854 RESID 156 (F): -0.432 0.483 ----- -2.652 1.586 0.744 RESID 157 (M): -5.310 0.736 ----- -5.778 0.217 -0.939 RESID 158 (K): 3.410 -0.164 ----- 0.101 0.164 -0.932 RESID 159 (G): 6.065 ----- ----- -0.704 ----- 0.692 RESID 160 (V): 2.375 0.015 ----- -0.829 -0.172 0.151 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 69 Average Difference: -0.068 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 73 Average Difference: -0.044 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 70 Average Difference: 0.329 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 64 Average Difference: -0.448 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 69 Average Difference: 0.008 +/- 0.671 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.291 -0.515 RESID 92 (K): N 120.954 120.954 117.995 2.959 RESID 92 (K): HA 4.449 4.449 4.470 -0.021 RESID 92 (K): CA 56.029 56.029 55.479 0.550 RESID 92 (K): CB 33.625 33.625 31.978 1.647 RESID 92 (K): H 8.563 8.563 7.713 0.850 RESID 93 (S): N 117.474 117.474 115.308 2.166 RESID 93 (S): HA 4.479 4.479 4.004 0.475 RESID 93 (S): CA 58.220 58.220 61.723 -3.503 RESID 93 (S): CB 64.723 64.723 61.545 3.178 RESID 93 (S): H 8.800 8.800 8.908 -0.108 RESID 94 (E): N 122.076 122.076 120.385 1.691 RESID 94 (E): HA 4.054 4.054 3.902 0.152 RESID 94 (E): CA 59.720 59.720 59.874 -0.154 RESID 94 (E): CB 29.250 29.250 29.622 -0.372 RESID 94 (E): H 8.865 8.865 8.673 0.192 RESID 95 (E): N 119.442 119.442 118.733 0.709 RESID 95 (E): HA 4.126 4.126 4.092 0.034 RESID 95 (E): CA 59.393 59.393 59.924 -0.531 RESID 95 (E): CB 29.375 29.375 29.293 0.082 RESID 95 (E): H 8.572 8.572 8.786 -0.214 RESID 96 (E): N 120.540 120.540 119.016 1.524 RESID 96 (E): HA 4.308 4.308 4.102 0.206 RESID 96 (E): CA 59.009 59.009 59.069 -0.060 RESID 96 (E): CB 30.142 30.142 28.976 1.166 RESID 96 (E): H 8.040 8.040 8.344 -0.304 RESID 97 (L): N 119.593 119.593 122.628 -3.035 RESID 97 (L): HA 4.304 4.304 4.201 0.103 RESID 97 (L): CA 58.587 58.587 57.739 0.848 RESID 97 (L): CB 41.992 41.992 41.763 0.229 RESID 97 (L): H 8.535 8.535 8.406 0.129 RESID 98 (S): N 115.745 115.745 115.700 0.045 RESID 98 (S): HA 4.298 4.298 4.111 0.187 RESID 98 (S): CA 62.049 62.049 63.087 -1.038 RESID 98 (S): CB 62.337 62.337 62.576 -0.239 RESID 98 (S): H 8.609 8.609 8.338 0.271 RESID 99 (D): N 121.711 121.711 122.105 -0.394 RESID 99 (D): HA 4.711 4.711 4.432 0.279 RESID 99 (D): CA 57.402 57.402 57.767 -0.366 RESID 99 (D): CB 41.313 41.313 41.013 0.300 RESID 99 (D): H 7.570 7.570 7.577 -0.007 RESID 100 (L): N 118.089 118.089 120.262 -2.173 RESID 100 (L): HA 4.158 4.158 4.209 -0.051 RESID 100 (L): CA 58.255 58.255 58.219 0.036 RESID 100 (L): CB 41.445 41.445 42.222 -0.777 RESID 100 (L): H 8.163 8.163 7.602 0.561 RESID 101 (F): N 120.462 120.462 119.931 0.531 RESID 101 (F): HA 3.677 3.677 3.308 0.369 RESID 101 (F): CA 62.234 62.234 61.800 0.434 RESID 101 (F): CB 39.250 39.250 38.886 0.364 RESID 101 (F): H 8.757 8.757 8.818 -0.061 RESID 102 (R): N 115.513 115.513 117.323 -1.810 RESID 102 (R): HA 3.997 3.997 3.913 0.084 RESID 102 (R): CA 59.140 59.140 59.452 -0.312 RESID 102 (R): CB 30.382 30.382 30.348 0.034 RESID 102 (R): H 7.484 7.484 8.361 -0.877 RESID 103 (M): N 114.224 114.224 115.499 -1.275 RESID 103 (M): HA 4.374 4.374 4.230 0.144 RESID 103 (M): CA 55.930 55.930 57.902 -1.972 RESID 103 (M): CB 34.125 34.125 32.743 1.382 RESID 103 (M): H 7.609 7.609 7.449 0.160 RESID 104 (F): N 115.069 115.069 118.188 -3.119 RESID 104 (F): HA 4.285 4.285 4.272 0.013 RESID 104 (F): CA 59.418 59.418 60.701 -1.283 RESID 104 (F): CB 41.679 41.679 39.364 2.315 RESID 104 (F): H 7.377 7.377 7.489 -0.112 RESID 105 (D): N 116.734 116.734 118.049 -1.315 RESID 105 (D): HA 4.435 4.435 4.825 -0.390 RESID 105 (D): CA 52.274 52.274 53.343 -1.069 RESID 105 (D): CB 38.893 38.893 40.350 -1.457 RESID 105 (D): H 7.289 7.289 7.446 -0.157 RESID 106 (K): N 124.254 124.254 126.282 -2.028 RESID 106 (K): HA 4.039 4.039 4.211 -0.172 RESID 106 (K): CA 58.295 58.295 58.268 0.027 RESID 106 (K): CB 32.962 32.962 32.316 0.646 RESID 106 (K): H 7.504 7.504 8.088 -0.584 RESID 107 (N): N 113.629 113.629 117.105 -3.476 RESID 107 (N): HA 4.740 4.740 4.741 -0.001 RESID 107 (N): CA 51.707 51.707 53.156 -1.449 RESID 107 (N): CB 36.915 36.915 38.354 -1.439 RESID 107 (N): H 8.018 8.018 8.060 -0.043 RESID 108 (A): N 121.355 121.355 119.302 2.053 RESID 108 (A): HA 4.101 4.101 3.983 0.118 RESID 108 (A): CA 54.195 54.195 53.401 0.794 RESID 108 (A): CB 17.012 17.012 16.763 0.249 RESID 108 (A): H 7.821 7.821 7.426 0.396 RESID 109 (D): N 118.373 118.373 116.224 2.149 RESID 109 (D): HA 4.708 4.708 4.619 0.089 RESID 109 (D): CA 53.232 53.232 53.307 -0.075 RESID 109 (D): CB 40.916 40.916 41.106 -0.190 RESID 109 (D): H 8.536 8.536 8.536 0.000 RESID 110 (G): N 112.185 112.185 107.568 4.617 RESID 110 (G): CA 44.998 44.998 45.113 -0.115 RESID 110 (G): H 10.403 10.403 8.771 1.632 RESID 111 (Y): N 115.630 115.630 117.375 -1.745 RESID 111 (Y): HA 5.185 5.185 5.009 0.176 RESID 111 (Y): CA 56.106 56.106 56.566 -0.460 RESID 111 (Y): CB 43.080 43.080 41.743 1.337 RESID 111 (Y): H 8.014 8.014 8.485 -0.470 RESID 112 (I): N 125.631 125.631 123.949 1.682 RESID 112 (I): HA 4.767 4.767 4.477 0.290 RESID 112 (I): CA 60.581 60.581 61.376 -0.795 RESID 112 (I): CB 38.844 38.844 38.084 0.760 RESID 112 (I): H 9.843 9.843 9.088 0.755 RESID 113 (D): N 128.285 128.285 127.683 0.602 RESID 113 (D): HA 4.971 4.971 4.980 -0.009 RESID 113 (D): CA 51.938 51.938 53.540 -1.602 RESID 113 (D): CB 42.185 42.185 43.469 -1.284 RESID 113 (D): H 9.041 9.041 9.082 -0.041 RESID 114 (L): N 118.696 118.696 123.112 -4.416 RESID 114 (L): HA 3.999 3.999 3.935 0.064 RESID 114 (L): CA 58.887 58.887 58.931 -0.043 RESID 114 (L): CB 42.687 42.687 42.126 0.562 RESID 114 (L): H 8.537 8.537 8.858 -0.321 RESID 115 (D): N 118.268 118.268 117.402 0.866 RESID 115 (D): HA 4.392 4.392 4.258 0.134 RESID 115 (D): CA 57.908 57.908 58.010 -0.102 RESID 115 (D): CB 40.628 40.628 40.345 0.283 RESID 115 (D): H 7.923 7.923 8.672 -0.749 RESID 116 (E): N 121.343 121.343 119.585 1.758 RESID 116 (E): HA 4.012 4.012 4.043 -0.031 RESID 116 (E): CA 59.192 59.192 59.183 0.009 RESID 116 (E): CB 29.445 29.445 29.753 -0.308 RESID 116 (E): H 8.669 8.669 7.414 1.255 RESID 117 (L): N 121.233 121.233 120.147 1.086 RESID 117 (L): HA 4.116 4.116 4.162 -0.046 RESID 117 (L): CA 58.500 58.500 57.779 0.721 RESID 117 (L): CB 42.086 42.086 41.698 0.388 RESID 117 (L): H 8.625 8.625 8.379 0.246 RESID 118 (K): N 118.773 118.773 120.731 -1.958 RESID 118 (K): HA 3.833 3.833 3.996 -0.163 RESID 118 (K): CA 61.285 61.285 59.801 1.484 RESID 118 (K): CB 32.541 32.541 32.410 0.131 RESID 118 (K): H 8.612 8.612 8.370 0.242 RESID 119 (I): N 119.363 119.363 119.421 -0.058 RESID 119 (I): HA 3.817 3.817 3.966 -0.149 RESID 119 (I): CA 64.990 64.990 65.091 -0.101 RESID 119 (I): CB 38.351 38.351 37.772 0.580 RESID 119 (I): H 8.180 8.180 8.080 0.100 RESID 120 (M): N 119.360 119.360 118.767 0.593 RESID 120 (M): HA 4.235 4.235 4.067 0.168 RESID 120 (M): CA 57.142 57.142 59.614 -2.472 RESID 120 (M): CB 31.809 31.809 32.334 -0.525 RESID 120 (M): H 7.516 7.516 7.465 0.051 RESID 121 (L): N 117.913 117.913 121.424 -3.511 RESID 121 (L): HA 4.040 4.040 4.291 -0.251 RESID 121 (L): CA 57.523 57.523 58.258 -0.735 RESID 121 (L): CB 41.838 41.838 41.080 0.758 RESID 121 (L): H 8.512 8.512 8.153 0.359 RESID 122 (Q): N 120.716 120.716 118.078 2.638 RESID 122 (Q): HA 4.121 4.121 3.938 0.183 RESID 122 (Q): CA 58.758 58.758 58.806 -0.048 RESID 122 (Q): CB 28.098 28.098 28.678 -0.580 RESID 122 (Q): H 8.844 8.844 8.442 0.402 RESID 123 (A): N 121.242 121.242 121.629 -0.387 RESID 123 (A): HA 4.329 4.329 4.161 0.168 RESID 123 (A): CA 53.629 53.629 54.592 -0.963 RESID 123 (A): CB 18.450 18.450 18.550 -0.100 RESID 123 (A): H 7.603 7.603 8.131 -0.528 RESID 124 (T): N 106.738 106.738 112.359 -5.621 RESID 124 (T): HA 4.059 4.059 4.106 -0.047 RESID 124 (T): CA 64.094 64.094 64.991 -0.897 RESID 124 (T): CB 71.288 71.288 69.172 2.116 RESID 124 (T): H 7.506 7.506 8.382 -0.876 RESID 125 (G): N 108.305 108.305 109.867 -1.562 RESID 125 (G): CA 45.617 45.617 45.346 0.271 RESID 125 (G): H 7.694 7.694 7.871 -0.177 RESID 126 (E): N 120.089 120.089 120.596 -0.507 RESID 126 (E): HA 4.316 4.316 4.454 -0.138 RESID 126 (E): CA 55.105 55.105 55.412 -0.307 RESID 126 (E): CB 31.138 31.138 31.171 -0.033 RESID 126 (E): H 7.518 7.518 7.925 -0.407 RESID 127 (T): N 119.909 119.909 116.252 3.657 RESID 127 (T): HA 4.445 4.445 4.419 0.026 RESID 127 (T): CA 63.529 63.529 62.362 1.167 RESID 127 (T): CB 68.673 68.673 69.082 -0.409 RESID 127 (T): H 8.662 8.662 8.395 0.267 RESID 128 (I): N 128.706 128.706 122.242 6.464 RESID 128 (I): HA 4.659 4.659 4.882 -0.223 RESID 128 (I): CA 57.681 57.681 59.070 -1.389 RESID 128 (I): CB 38.375 38.375 41.633 -3.257 RESID 128 (I): H 8.389 8.389 8.249 0.140 RESID 129 (T): N 119.843 119.843 115.750 4.093 RESID 129 (T): CA 59.858 59.858 62.706 -2.848 RESID 129 (T): CB 72.300 72.300 70.058 2.243 RESID 129 (T): H 9.704 9.704 9.238 0.466 RESID 130 (E): N 119.739 119.739 119.335 0.404 RESID 130 (E): HA 4.047 4.047 4.454 -0.407 RESID 130 (E): CA 59.836 59.836 57.031 2.805 RESID 130 (E): CB 29.180 29.180 31.128 -1.948 RESID 130 (E): H 8.929 8.929 8.525 0.404 RESID 131 (D): N 117.673 117.673 120.257 -2.584 RESID 131 (D): HA 4.384 4.384 4.352 0.032 RESID 131 (D): CA 57.425 57.425 57.523 -0.098 RESID 131 (D): CB 40.892 40.892 40.443 0.449 RESID 131 (D): H 7.845 7.845 8.707 -0.862 RESID 132 (D): N 119.902 119.902 117.301 2.601 RESID 132 (D): HA 4.231 4.231 4.360 -0.129 RESID 132 (D): CA 58.230 58.230 57.142 1.088 RESID 132 (D): CB 42.100 42.100 40.128 1.972 RESID 132 (D): H 7.591 7.591 8.745 -1.154 RESID 133 (I): N 116.627 116.627 121.436 -4.809 RESID 133 (I): HA 3.346 3.346 3.699 -0.353 RESID 133 (I): CA 65.415 65.415 64.889 0.526 RESID 133 (I): CB 38.755 38.755 37.864 0.891 RESID 133 (I): H 7.189 7.189 7.376 -0.187 RESID 134 (E): N 117.867 117.867 119.380 -1.513 RESID 134 (E): HA 3.902 3.902 3.937 -0.035 RESID 134 (E): CA 59.605 59.605 59.741 -0.136 RESID 134 (E): CB 30.123 30.123 29.044 1.079 RESID 134 (E): H 8.163 8.163 7.776 0.387 RESID 135 (E): N 116.298 116.298 120.673 -4.375 RESID 135 (E): HA 4.238 4.238 4.004 0.234 RESID 135 (E): CA 58.870 58.870 59.576 -0.706 RESID 135 (E): CB 29.378 29.378 29.548 -0.170 RESID 135 (E): H 8.462 8.462 8.628 -0.166 RESID 136 (L): N 121.022 121.022 120.021 1.001 RESID 136 (L): HA 4.269 4.269 4.168 0.101 RESID 136 (L): CA 58.502 58.502 57.569 0.933 RESID 136 (L): CB 41.826 41.826 41.011 0.815 RESID 136 (L): H 8.130 8.130 8.193 -0.063 RESID 137 (M): N 118.027 118.027 119.473 -1.446 RESID 137 (M): HA 4.318 4.318 3.871 0.447 RESID 137 (M): CA 57.731 57.731 59.662 -1.931 RESID 137 (M): CB 30.559 30.559 32.242 -1.683 RESID 137 (M): H 8.200 8.200 7.915 0.285 RESID 138 (K): N 117.427 117.427 118.839 -1.412 RESID 138 (K): HA 4.071 4.071 4.007 0.064 RESID 138 (K): CA 59.012 59.012 59.438 -0.426 RESID 138 (K): CB 32.597 32.597 31.852 0.746 RESID 138 (K): H 8.073 8.073 8.290 -0.217 RESID 139 (D): N 117.380 117.380 117.979 -0.599 RESID 139 (D): HA 4.388 4.388 4.438 -0.050 RESID 139 (D): CA 56.793 56.793 56.946 -0.152 RESID 139 (D): CB 43.444 43.444 41.194 2.250 RESID 139 (D): H 7.676 7.676 7.732 -0.056 RESID 140 (G): N 101.692 101.692 105.883 -4.191 RESID 140 (G): CA 46.323 46.323 45.750 0.573 RESID 140 (G): H 7.878 7.878 7.678 0.200 RESID 141 (D): N 120.540 120.540 122.060 -1.520 RESID 141 (D): HA 4.592 4.592 5.095 -0.503 RESID 141 (D): CA 53.303 53.303 53.631 -0.328 RESID 141 (D): CB 39.524 39.524 40.895 -1.371 RESID 141 (D): H 8.545 8.545 8.306 0.239 RESID 142 (K): N 125.906 125.906 126.769 -0.863 RESID 142 (K): HA 4.177 4.177 4.152 0.025 RESID 142 (K): CA 57.788 57.788 58.780 -0.992 RESID 142 (K): CB 33.043 33.043 32.598 0.445 RESID 142 (K): H 7.794 7.794 8.532 -0.738 RESID 143 (N): N 113.688 113.688 114.646 -0.958 RESID 143 (N): HA 4.820 4.820 4.661 0.159 RESID 143 (N): CA 51.678 51.678 52.124 -0.446 RESID 143 (N): CB 37.159 37.159 38.122 -0.963 RESID 143 (N): H 8.120 8.120 7.886 0.234 RESID 144 (N): N 115.756 115.756 116.892 -1.136 RESID 144 (N): HA 4.507 4.507 4.470 0.037 RESID 144 (N): CA 55.071 55.071 54.096 0.975 RESID 144 (N): CB 38.019 38.019 38.015 0.004 RESID 144 (N): H 7.734 7.734 8.003 -0.269 RESID 145 (D): N 118.420 118.420 117.968 0.452 RESID 145 (D): HA 4.726 4.726 4.592 0.134 RESID 145 (D): CA 52.984 52.984 53.944 -0.960 RESID 145 (D): CB 40.965 40.965 40.777 0.188 RESID 145 (D): H 8.691 8.691 8.818 -0.127 RESID 146 (G): N 112.933 112.933 108.097 4.836 RESID 146 (G): CA 45.766 45.766 45.033 0.733 RESID 146 (G): H 10.308 10.308 8.714 1.594 RESID 147 (R): N 115.573 115.573 119.199 -3.626 RESID 147 (R): HA 4.925 4.925 4.849 0.076 RESID 147 (R): CA 53.951 53.951 53.994 -0.043 RESID 147 (R): CB 34.378 34.378 33.031 1.347 RESID 147 (R): H 7.695 7.695 8.123 -0.428 RESID 148 (I): N 126.115 126.115 123.830 2.285 RESID 148 (I): HA 5.076 5.076 4.730 0.346 RESID 148 (I): CA 60.559 60.559 58.514 2.045 RESID 148 (I): CB 39.997 39.997 36.202 3.795 RESID 148 (I): H 9.437 9.437 9.107 0.330 RESID 149 (D): N 129.275 129.275 128.947 0.328 RESID 149 (D): HA 5.183 5.183 5.241 -0.058 RESID 149 (D): CA 52.504 52.504 52.778 -0.274 RESID 149 (D): CB 41.901 41.901 44.471 -2.570 RESID 149 (D): H 9.393 9.393 8.532 0.861 RESID 150 (Y): N 118.691 118.691 121.417 -2.726 RESID 150 (Y): CA 62.189 62.189 62.419 -0.230 RESID 150 (Y): CB 38.089 38.089 38.598 -0.509 RESID 150 (Y): H 8.447 8.447 9.145 -0.698 RESID 151 (D): N 118.110 118.110 117.683 0.427 RESID 151 (D): HA 4.085 4.085 4.382 -0.297 RESID 151 (D): CA 57.946 57.946 57.857 0.089 RESID 151 (D): CB 40.624 40.624 40.298 0.326 RESID 151 (D): H 7.751 7.751 8.704 -0.953 RESID 152 (E): N 120.442 120.442 119.829 0.613 RESID 152 (E): HA 4.044 4.044 4.082 -0.038 RESID 152 (E): CA 58.684 58.684 59.227 -0.543 RESID 152 (E): CB 29.709 29.709 29.401 0.308 RESID 152 (E): H 8.886 8.886 8.562 0.324 RESID 153 (F): N 125.249 125.249 120.932 4.317 RESID 153 (F): HA 4.020 4.020 4.268 -0.248 RESID 153 (F): CA 61.706 61.706 61.929 -0.223 RESID 153 (F): CB 39.778 39.778 39.408 0.370 RESID 153 (F): H 9.317 9.317 9.011 0.306 RESID 154 (L): N 117.540 117.540 119.107 -1.567 RESID 154 (L): HA 3.672 3.672 3.877 -0.205 RESID 154 (L): CA 58.093 58.093 57.938 0.155 RESID 154 (L): CB 41.488 41.488 40.522 0.966 RESID 154 (L): H 7.865 7.865 7.672 0.193 RESID 155 (E): N 116.250 116.250 118.521 -2.271 RESID 155 (E): HA 4.074 4.074 3.924 0.150 RESID 155 (E): CA 58.622 58.622 59.226 -0.604 RESID 155 (E): CB 29.820 29.820 29.429 0.391 RESID 155 (E): H 6.918 6.918 7.611 -0.693 RESID 156 (F): N 122.258 122.258 122.150 0.108 RESID 156 (F): HA 4.599 4.599 4.175 0.424 RESID 156 (F): CA 58.937 58.937 60.925 -1.988 RESID 156 (F): CB 40.804 40.804 38.917 1.887 RESID 156 (F): H 8.613 8.613 7.970 0.643 RESID 157 (M): N 111.726 111.726 117.310 -5.584 RESID 157 (M): HA 4.350 4.350 3.649 0.701 RESID 157 (M): CA 52.981 52.981 58.737 -5.756 RESID 157 (M): CB 32.414 32.414 32.069 0.345 RESID 157 (M): H 7.472 7.472 8.313 -0.841 RESID 158 (K): N 123.754 123.754 117.525 6.229 RESID 158 (K): HA 4.006 4.006 4.097 -0.091 RESID 158 (K): CA 58.607 58.607 58.436 0.171 RESID 158 (K): CB 32.188 32.188 32.312 -0.124 RESID 158 (K): H 7.152 7.152 7.630 -0.478 RESID 159 (G): N 112.975 112.975 106.328 6.647 RESID 159 (G): CA 45.495 45.495 45.585 -0.090 RESID 159 (G): H 8.862 8.862 7.753 1.109 RESID 160 (V): N 121.510 121.510 120.497 1.013 RESID 160 (V): HA 3.784 3.784 4.033 -0.249 RESID 160 (V): CA 63.251 63.251 61.056 2.195 RESID 160 (V): CB 31.976 31.976 33.122 -1.146 RESID 160 (V): H 7.413 7.413 7.249 0.164 N HA C CA CB H RESID 92 (K): 2.959 -0.021 ----- 0.550 1.647 0.850 RESID 93 (S): 2.166 0.475 ----- -3.503 3.178 -0.108 RESID 94 (E): 1.691 0.152 ----- -0.154 -0.372 0.192 RESID 95 (E): 0.709 0.034 ----- -0.531 0.082 -0.214 RESID 96 (E): 1.524 0.206 ----- -0.060 1.166 -0.304 RESID 97 (L): -3.035 0.103 ----- 0.848 0.229 0.129 RESID 98 (S): 0.045 0.187 ----- -1.038 -0.239 0.271 RESID 99 (D): -0.394 0.279 ----- -0.366 0.300 -0.007 RESID 100 (L): -2.173 -0.051 ----- 0.036 -0.777 0.561 RESID 101 (F): 0.531 0.369 ----- 0.434 0.364 -0.061 RESID 102 (R): -1.810 0.084 ----- -0.312 0.034 -0.877 RESID 103 (M): -1.275 0.144 ----- -1.972 1.382 0.160 RESID 104 (F): -3.119 0.013 ----- -1.283 2.315 -0.112 RESID 105 (D): -1.315 -0.390 ----- -1.069 -1.457 -0.157 RESID 106 (K): -2.028 -0.172 ----- 0.027 0.646 -0.584 RESID 107 (N): -3.476 -0.001 ----- -1.449 -1.439 -0.043 RESID 108 (A): 2.053 0.118 ----- 0.794 0.249 0.396 RESID 109 (D): 2.149 0.089 ----- -0.075 -0.190 0.000 RESID 110 (G): 4.617 ----- ----- -0.115 ----- 1.632 RESID 111 (Y): -1.745 0.176 ----- -0.460 1.337 -0.470 RESID 112 (I): 1.682 0.290 ----- -0.795 0.760 0.755 RESID 113 (D): 0.602 -0.009 ----- -1.602 -1.284 -0.041 RESID 114 (L): -4.416 0.064 ----- -0.043 0.562 -0.321 RESID 115 (D): 0.866 0.134 ----- -0.102 0.283 -0.749 RESID 116 (E): 1.758 -0.031 ----- 0.009 -0.308 1.255 RESID 117 (L): 1.086 -0.046 ----- 0.721 0.388 0.246 RESID 118 (K): -1.958 -0.163 ----- 1.484 0.131 0.242 RESID 119 (I): -0.058 -0.149 ----- -0.101 0.580 0.100 RESID 120 (M): 0.593 0.168 ----- -2.472 -0.525 0.051 RESID 121 (L): -3.511 -0.251 ----- -0.735 0.758 0.359 RESID 122 (Q): 2.638 0.183 ----- -0.048 -0.580 0.402 RESID 123 (A): -0.387 0.168 ----- -0.963 -0.100 -0.528 RESID 124 (T): -5.621 -0.047 ----- -0.897 2.116 -0.876 RESID 125 (G): -1.562 ----- ----- 0.271 ----- -0.177 RESID 126 (E): -0.507 -0.138 ----- -0.307 -0.033 -0.407 RESID 127 (T): 3.657 0.026 ----- 1.167 -0.409 0.267 RESID 128 (I): 6.464 -0.223 ----- -1.389 -3.257 0.140 RESID 129 (T): 4.093 ----- ----- -2.848 2.243 0.466 RESID 130 (E): 0.404 -0.407 ----- 2.805 -1.948 0.404 RESID 131 (D): -2.584 0.032 ----- -0.098 0.449 -0.862 RESID 132 (D): 2.601 -0.129 ----- 1.088 1.972 -1.154 RESID 133 (I): -4.809 -0.353 ----- 0.526 0.891 -0.187 RESID 134 (E): -1.513 -0.035 ----- -0.136 1.079 0.387 RESID 135 (E): -4.375 0.234 ----- -0.706 -0.170 -0.166 RESID 136 (L): 1.001 0.101 ----- 0.933 0.815 -0.063 RESID 137 (M): -1.446 0.447 ----- -1.931 -1.683 0.285 RESID 138 (K): -1.412 0.064 ----- -0.426 0.746 -0.217 RESID 139 (D): -0.599 -0.050 ----- -0.152 2.250 -0.056 RESID 140 (G): -4.191 ----- ----- 0.573 ----- 0.200 RESID 141 (D): -1.520 -0.503 ----- -0.328 -1.371 0.239 RESID 142 (K): -0.863 0.025 ----- -0.992 0.445 -0.738 RESID 143 (N): -0.958 0.159 ----- -0.446 -0.963 0.234 RESID 144 (N): -1.136 0.037 ----- 0.975 0.004 -0.269 RESID 145 (D): 0.452 0.134 ----- -0.960 0.188 -0.127 RESID 146 (G): 4.836 ----- ----- 0.733 ----- 1.594 RESID 147 (R): -3.626 0.076 ----- -0.043 1.347 -0.428 RESID 148 (I): 2.285 0.346 ----- 2.045 3.795 0.330 RESID 149 (D): 0.328 -0.058 ----- -0.274 -2.570 0.861 RESID 150 (Y): -2.726 ----- ----- -0.230 -0.509 -0.698 RESID 151 (D): 0.427 -0.297 ----- 0.089 0.326 -0.953 RESID 152 (E): 0.613 -0.038 ----- -0.543 0.308 0.324 RESID 153 (F): 4.317 -0.248 ----- -0.223 0.370 0.306 RESID 154 (L): -1.567 -0.205 ----- 0.155 0.966 0.193 RESID 155 (E): -2.271 0.150 ----- -0.604 0.391 -0.693 RESID 156 (F): 0.108 0.424 ----- -1.988 1.887 0.643 RESID 157 (M): -5.584 0.701 ----- -5.756 0.345 -0.841 RESID 158 (K): 6.229 -0.091 ----- 0.171 -0.124 -0.478 RESID 159 (G): 6.647 ----- ----- -0.090 ----- 1.109 RESID 160 (V): 1.013 -0.249 ----- 2.195 -1.146 0.164 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 69 Average Difference: 0.093 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 73 Average Difference: -0.046 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 70 Average Difference: 0.321 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 64 Average Difference: -0.279 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 69 Average Difference: -0.026 +/- 0.568 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.505 -0.729 RESID 92 (K): N 120.954 120.954 123.707 -2.753 RESID 92 (K): HA 4.449 4.449 4.360 0.089 RESID 92 (K): CA 56.029 56.029 56.246 -0.217 RESID 92 (K): CB 33.625 33.625 32.718 0.907 RESID 92 (K): H 8.563 8.563 7.779 0.784 RESID 93 (S): N 117.474 117.474 121.521 -4.047 RESID 93 (S): HA 4.479 4.479 4.025 0.454 RESID 93 (S): CA 58.220 58.220 62.317 -4.097 RESID 93 (S): CB 64.723 64.723 63.012 1.711 RESID 93 (S): H 8.800 8.800 9.060 -0.260 RESID 94 (E): N 122.076 122.076 120.500 1.576 RESID 94 (E): HA 4.054 4.054 4.093 -0.039 RESID 94 (E): CA 59.720 59.720 59.784 -0.064 RESID 94 (E): CB 29.250 29.250 29.145 0.105 RESID 94 (E): H 8.865 8.865 8.933 -0.068 RESID 95 (E): N 119.442 119.442 120.213 -0.771 RESID 95 (E): HA 4.126 4.126 4.074 0.052 RESID 95 (E): CA 59.393 59.393 59.459 -0.066 RESID 95 (E): CB 29.375 29.375 29.312 0.063 RESID 95 (E): H 8.572 8.572 7.820 0.752 RESID 96 (E): N 120.540 120.540 119.153 1.387 RESID 96 (E): HA 4.308 4.308 4.149 0.159 RESID 96 (E): CA 59.009 59.009 58.931 0.078 RESID 96 (E): CB 30.142 30.142 29.160 0.982 RESID 96 (E): H 8.040 8.040 7.799 0.241 RESID 97 (L): N 119.593 119.593 122.127 -2.534 RESID 97 (L): HA 4.304 4.304 4.307 -0.003 RESID 97 (L): CA 58.587 58.587 57.980 0.607 RESID 97 (L): CB 41.992 41.992 41.790 0.202 RESID 97 (L): H 8.535 8.535 7.934 0.601 RESID 98 (S): N 115.745 115.745 116.829 -1.084 RESID 98 (S): HA 4.298 4.298 4.361 -0.063 RESID 98 (S): CA 62.049 62.049 63.396 -1.347 RESID 98 (S): CB 62.337 62.337 62.834 -0.497 RESID 98 (S): H 8.609 8.609 8.745 -0.136 RESID 99 (D): N 121.711 121.711 122.528 -0.817 RESID 99 (D): HA 4.711 4.711 4.476 0.235 RESID 99 (D): CA 57.402 57.402 57.877 -0.475 RESID 99 (D): CB 41.313 41.313 41.132 0.181 RESID 99 (D): H 7.570 7.570 8.639 -1.069 RESID 100 (L): N 118.089 118.089 121.312 -3.223 RESID 100 (L): HA 4.158 4.158 4.230 -0.072 RESID 100 (L): CA 58.255 58.255 58.172 0.083 RESID 100 (L): CB 41.445 41.445 42.196 -0.751 RESID 100 (L): H 8.163 8.163 7.819 0.344 RESID 101 (F): N 120.462 120.462 119.549 0.913 RESID 101 (F): HA 3.677 3.677 3.172 0.505 RESID 101 (F): CA 62.234 62.234 61.514 0.720 RESID 101 (F): CB 39.250 39.250 38.600 0.650 RESID 101 (F): H 8.757 8.757 8.496 0.261 RESID 102 (R): N 115.513 115.513 118.386 -2.873 RESID 102 (R): HA 3.997 3.997 3.873 0.124 RESID 102 (R): CA 59.140 59.140 59.185 -0.045 RESID 102 (R): CB 30.382 30.382 30.266 0.116 RESID 102 (R): H 7.484 7.484 8.770 -1.286 RESID 103 (M): N 114.224 114.224 117.403 -3.179 RESID 103 (M): HA 4.374 4.374 4.259 0.115 RESID 103 (M): CA 55.930 55.930 57.857 -1.927 RESID 103 (M): CB 34.125 34.125 32.710 1.415 RESID 103 (M): H 7.609 7.609 8.051 -0.442 RESID 104 (F): N 115.069 115.069 117.359 -2.290 RESID 104 (F): HA 4.285 4.285 4.241 0.044 RESID 104 (F): CA 59.418 59.418 60.904 -1.486 RESID 104 (F): CB 41.679 41.679 39.217 2.462 RESID 104 (F): H 7.377 7.377 7.850 -0.473 RESID 105 (D): N 116.734 116.734 118.825 -2.091 RESID 105 (D): HA 4.435 4.435 4.950 -0.515 RESID 105 (D): CA 52.274 52.274 53.389 -1.115 RESID 105 (D): CB 38.893 38.893 40.388 -1.495 RESID 105 (D): H 7.289 7.289 7.479 -0.190 RESID 106 (K): N 124.254 124.254 127.347 -3.093 RESID 106 (K): HA 4.039 4.039 4.030 0.009 RESID 106 (K): CA 58.295 58.295 58.292 0.003 RESID 106 (K): CB 32.962 32.962 32.344 0.618 RESID 106 (K): H 7.504 7.504 8.319 -0.815 RESID 107 (N): N 113.629 113.629 115.347 -1.718 RESID 107 (N): HA 4.740 4.740 4.806 -0.066 RESID 107 (N): CA 51.707 51.707 52.138 -0.431 RESID 107 (N): CB 36.915 36.915 38.178 -1.263 RESID 107 (N): H 8.018 8.018 7.804 0.214 RESID 108 (A): N 121.355 121.355 122.415 -1.060 RESID 108 (A): HA 4.101 4.101 3.977 0.124 RESID 108 (A): CA 54.195 54.195 53.317 0.878 RESID 108 (A): CB 17.012 17.012 17.334 -0.322 RESID 108 (A): H 7.821 7.821 7.503 0.318 RESID 109 (D): N 118.373 118.373 116.871 1.502 RESID 109 (D): HA 4.708 4.708 4.566 0.142 RESID 109 (D): CA 53.232 53.232 53.651 -0.419 RESID 109 (D): CB 40.916 40.916 41.287 -0.371 RESID 109 (D): H 8.536 8.536 8.230 0.306 RESID 110 (G): N 112.185 112.185 107.860 4.325 RESID 110 (G): CA 44.998 44.998 45.281 -0.283 RESID 110 (G): H 10.403 10.403 8.014 2.389 RESID 111 (Y): N 115.630 115.630 117.043 -1.413 RESID 111 (Y): HA 5.185 5.185 5.337 -0.152 RESID 111 (Y): CA 56.106 56.106 56.258 -0.152 RESID 111 (Y): CB 43.080 43.080 42.018 1.062 RESID 111 (Y): H 8.014 8.014 7.815 0.199 RESID 112 (I): N 125.631 125.631 122.709 2.922 RESID 112 (I): HA 4.767 4.767 4.982 -0.215 RESID 112 (I): CA 60.581 60.581 58.421 2.160 RESID 112 (I): CB 38.844 38.844 38.339 0.505 RESID 112 (I): H 9.843 9.843 9.141 0.702 RESID 113 (D): N 128.285 128.285 125.847 2.438 RESID 113 (D): HA 4.971 4.971 5.067 -0.096 RESID 113 (D): CA 51.938 51.938 52.463 -0.525 RESID 113 (D): CB 42.185 42.185 42.474 -0.289 RESID 113 (D): H 9.041 9.041 8.619 0.422 RESID 114 (L): N 118.696 118.696 119.171 -0.475 RESID 114 (L): HA 3.999 3.999 4.026 -0.027 RESID 114 (L): CA 58.887 58.887 59.544 -0.657 RESID 114 (L): CB 42.687 42.687 41.839 0.848 RESID 114 (L): H 8.537 8.537 8.863 -0.326 RESID 115 (D): N 118.268 118.268 118.849 -0.581 RESID 115 (D): HA 4.392 4.392 4.303 0.089 RESID 115 (D): CA 57.908 57.908 58.123 -0.215 RESID 115 (D): CB 40.628 40.628 40.200 0.428 RESID 115 (D): H 7.923 7.923 8.419 -0.496 RESID 116 (E): N 121.343 121.343 120.768 0.575 RESID 116 (E): HA 4.012 4.012 4.072 -0.060 RESID 116 (E): CA 59.192 59.192 59.437 -0.245 RESID 116 (E): CB 29.445 29.445 29.760 -0.315 RESID 116 (E): H 8.669 8.669 8.035 0.634 RESID 117 (L): N 121.233 121.233 119.968 1.265 RESID 117 (L): HA 4.116 4.116 4.129 -0.013 RESID 117 (L): CA 58.500 58.500 58.377 0.123 RESID 117 (L): CB 42.086 42.086 41.756 0.330 RESID 117 (L): H 8.625 8.625 8.412 0.213 RESID 118 (K): N 118.773 118.773 120.301 -1.528 RESID 118 (K): HA 3.833 3.833 3.964 -0.131 RESID 118 (K): CA 61.285 61.285 59.936 1.349 RESID 118 (K): CB 32.541 32.541 32.646 -0.105 RESID 118 (K): H 8.612 8.612 8.267 0.345 RESID 119 (I): N 119.363 119.363 119.004 0.359 RESID 119 (I): HA 3.817 3.817 3.870 -0.053 RESID 119 (I): CA 64.990 64.990 65.084 -0.094 RESID 119 (I): CB 38.351 38.351 38.125 0.226 RESID 119 (I): H 8.180 8.180 8.544 -0.364 RESID 120 (M): N 119.360 119.360 118.836 0.524 RESID 120 (M): HA 4.235 4.235 4.080 0.155 RESID 120 (M): CA 57.142 57.142 58.623 -1.481 RESID 120 (M): CB 31.809 31.809 31.623 0.186 RESID 120 (M): H 7.516 7.516 7.939 -0.423 RESID 121 (L): N 117.913 117.913 121.716 -3.803 RESID 121 (L): HA 4.040 4.040 4.174 -0.134 RESID 121 (L): CA 57.523 57.523 57.789 -0.266 RESID 121 (L): CB 41.838 41.838 41.671 0.167 RESID 121 (L): H 8.512 8.512 7.737 0.775 RESID 122 (Q): N 120.716 120.716 118.556 2.160 RESID 122 (Q): HA 4.121 4.121 3.894 0.227 RESID 122 (Q): CA 58.758 58.758 58.822 -0.064 RESID 122 (Q): CB 28.098 28.098 28.578 -0.480 RESID 122 (Q): H 8.844 8.844 8.526 0.318 RESID 123 (A): N 121.242 121.242 121.050 0.192 RESID 123 (A): HA 4.329 4.329 4.090 0.239 RESID 123 (A): CA 53.629 53.629 54.582 -0.953 RESID 123 (A): CB 18.450 18.450 18.498 -0.048 RESID 123 (A): H 7.603 7.603 7.824 -0.221 RESID 124 (T): N 106.738 106.738 111.855 -5.117 RESID 124 (T): HA 4.059 4.059 4.058 0.001 RESID 124 (T): CA 64.094 64.094 63.705 0.389 RESID 124 (T): CB 71.288 71.288 68.916 2.372 RESID 124 (T): H 7.506 7.506 7.551 -0.045 RESID 125 (G): N 108.305 108.305 109.293 -0.988 RESID 125 (G): CA 45.617 45.617 45.062 0.555 RESID 125 (G): H 7.694 7.694 7.617 0.077 RESID 126 (E): N 120.089 120.089 119.316 0.773 RESID 126 (E): HA 4.316 4.316 4.609 -0.293 RESID 126 (E): CA 55.105 55.105 54.720 0.385 RESID 126 (E): CB 31.138 31.138 31.147 -0.009 RESID 126 (E): H 7.518 7.518 7.970 -0.452 RESID 127 (T): N 119.909 119.909 113.764 6.145 RESID 127 (T): HA 4.445 4.445 4.220 0.225 RESID 127 (T): CA 63.529 63.529 62.688 0.841 RESID 127 (T): CB 68.673 68.673 68.966 -0.293 RESID 127 (T): H 8.662 8.662 8.295 0.367 RESID 128 (I): N 128.706 128.706 125.511 3.195 RESID 128 (I): HA 4.659 4.659 4.436 0.223 RESID 128 (I): CA 57.681 57.681 60.274 -2.593 RESID 128 (I): CB 38.375 38.375 40.638 -2.263 RESID 128 (I): H 8.389 8.389 8.160 0.229 RESID 129 (T): N 119.843 119.843 123.821 -3.978 RESID 129 (T): CA 59.858 59.858 61.275 -1.417 RESID 129 (T): CB 72.300 72.300 71.159 1.141 RESID 129 (T): H 9.704 9.704 8.406 1.298 RESID 130 (E): N 119.739 119.739 124.938 -5.199 RESID 130 (E): HA 4.047 4.047 3.970 0.077 RESID 130 (E): CA 59.836 59.836 60.085 -0.249 RESID 130 (E): CB 29.180 29.180 29.277 -0.097 RESID 130 (E): H 8.929 8.929 9.039 -0.110 RESID 131 (D): N 117.673 117.673 119.230 -1.557 RESID 131 (D): HA 4.384 4.384 4.404 -0.020 RESID 131 (D): CA 57.425 57.425 58.102 -0.677 RESID 131 (D): CB 40.892 40.892 39.706 1.186 RESID 131 (D): H 7.845 7.845 8.700 -0.855 RESID 132 (D): N 119.902 119.902 120.546 -0.644 RESID 132 (D): HA 4.231 4.231 4.459 -0.228 RESID 132 (D): CA 58.230 58.230 57.118 1.112 RESID 132 (D): CB 42.100 42.100 40.285 1.815 RESID 132 (D): H 7.591 7.591 8.375 -0.784 RESID 133 (I): N 116.627 116.627 119.913 -3.286 RESID 133 (I): HA 3.346 3.346 3.673 -0.327 RESID 133 (I): CA 65.415 65.415 65.305 0.110 RESID 133 (I): CB 38.755 38.755 37.954 0.801 RESID 133 (I): H 7.189 7.189 7.835 -0.646 RESID 134 (E): N 117.867 117.867 119.970 -2.103 RESID 134 (E): HA 3.902 3.902 4.039 -0.137 RESID 134 (E): CA 59.605 59.605 59.448 0.157 RESID 134 (E): CB 30.123 30.123 29.413 0.710 RESID 134 (E): H 8.163 8.163 7.842 0.321 RESID 135 (E): N 116.298 116.298 119.060 -2.762 RESID 135 (E): HA 4.238 4.238 4.193 0.045 RESID 135 (E): CA 58.870 58.870 58.516 0.354 RESID 135 (E): CB 29.378 29.378 29.574 -0.196 RESID 135 (E): H 8.462 8.462 8.495 -0.033 RESID 136 (L): N 121.022 121.022 120.166 0.856 RESID 136 (L): HA 4.269 4.269 4.128 0.141 RESID 136 (L): CA 58.502 58.502 57.641 0.862 RESID 136 (L): CB 41.826 41.826 41.584 0.242 RESID 136 (L): H 8.130 8.130 8.645 -0.515 RESID 137 (M): N 118.027 118.027 119.254 -1.227 RESID 137 (M): HA 4.318 4.318 3.984 0.334 RESID 137 (M): CA 57.731 57.731 58.732 -1.001 RESID 137 (M): CB 30.559 30.559 32.074 -1.515 RESID 137 (M): H 8.200 8.200 7.844 0.356 RESID 138 (K): N 117.427 117.427 117.147 0.280 RESID 138 (K): HA 4.071 4.071 3.957 0.114 RESID 138 (K): CA 59.012 59.012 59.414 -0.402 RESID 138 (K): CB 32.597 32.597 32.060 0.537 RESID 138 (K): H 8.073 8.073 7.401 0.672 RESID 139 (D): N 117.380 117.380 118.688 -1.308 RESID 139 (D): HA 4.388 4.388 4.443 -0.055 RESID 139 (D): CA 56.793 56.793 56.789 0.004 RESID 139 (D): CB 43.444 43.444 41.349 2.095 RESID 139 (D): H 7.676 7.676 7.890 -0.214 RESID 140 (G): N 101.692 101.692 106.756 -5.064 RESID 140 (G): CA 46.323 46.323 45.132 1.191 RESID 140 (G): H 7.878 7.878 8.090 -0.212 RESID 141 (D): N 120.540 120.540 121.087 -0.547 RESID 141 (D): HA 4.592 4.592 4.983 -0.391 RESID 141 (D): CA 53.303 53.303 54.271 -0.968 RESID 141 (D): CB 39.524 39.524 41.012 -1.488 RESID 141 (D): H 8.545 8.545 7.803 0.742 RESID 142 (K): N 125.906 125.906 125.960 -0.054 RESID 142 (K): HA 4.177 4.177 4.228 -0.051 RESID 142 (K): CA 57.788 57.788 57.958 -0.170 RESID 142 (K): CB 33.043 33.043 32.546 0.497 RESID 142 (K): H 7.794 7.794 8.089 -0.295 RESID 143 (N): N 113.688 113.688 116.276 -2.588 RESID 143 (N): HA 4.820 4.820 4.759 0.061 RESID 143 (N): CA 51.678 51.678 53.052 -1.374 RESID 143 (N): CB 37.159 37.159 38.897 -1.738 RESID 143 (N): H 8.120 8.120 8.230 -0.110 RESID 144 (N): N 115.756 115.756 115.757 -0.001 RESID 144 (N): HA 4.507 4.507 4.476 0.031 RESID 144 (N): CA 55.071 55.071 54.154 0.917 RESID 144 (N): CB 38.019 38.019 37.788 0.231 RESID 144 (N): H 7.734 7.734 8.390 -0.656 RESID 145 (D): N 118.420 118.420 116.709 1.711 RESID 145 (D): HA 4.726 4.726 4.647 0.079 RESID 145 (D): CA 52.984 52.984 53.057 -0.073 RESID 145 (D): CB 40.965 40.965 41.014 -0.049 RESID 145 (D): H 8.691 8.691 8.860 -0.169 RESID 146 (G): N 112.933 112.933 107.407 5.526 RESID 146 (G): CA 45.766 45.766 45.069 0.697 RESID 146 (G): H 10.308 10.308 7.999 2.309 RESID 147 (R): N 115.573 115.573 117.852 -2.279 RESID 147 (R): HA 4.925 4.925 4.928 -0.003 RESID 147 (R): CA 53.951 53.951 53.929 0.022 RESID 147 (R): CB 34.378 34.378 33.256 1.122 RESID 147 (R): H 7.695 7.695 8.660 -0.965 RESID 148 (I): N 126.115 126.115 122.212 3.903 RESID 148 (I): HA 5.076 5.076 4.727 0.349 RESID 148 (I): CA 60.559 60.559 58.956 1.603 RESID 148 (I): CB 39.997 39.997 36.575 3.421 RESID 148 (I): H 9.437 9.437 9.169 0.268 RESID 149 (D): N 129.275 129.275 129.193 0.082 RESID 149 (D): HA 5.183 5.183 5.001 0.182 RESID 149 (D): CA 52.504 52.504 53.847 -1.343 RESID 149 (D): CB 41.901 41.901 43.571 -1.670 RESID 149 (D): H 9.393 9.393 9.162 0.231 RESID 150 (Y): N 118.691 118.691 123.638 -4.947 RESID 150 (Y): CA 62.189 62.189 62.080 0.109 RESID 150 (Y): CB 38.089 38.089 38.267 -0.178 RESID 150 (Y): H 8.447 8.447 8.989 -0.542 RESID 151 (D): N 118.110 118.110 117.773 0.337 RESID 151 (D): HA 4.085 4.085 4.269 -0.184 RESID 151 (D): CA 57.946 57.946 58.504 -0.558 RESID 151 (D): CB 40.624 40.624 40.698 -0.074 RESID 151 (D): H 7.751 7.751 8.972 -1.221 RESID 152 (E): N 120.442 120.442 120.656 -0.214 RESID 152 (E): HA 4.044 4.044 3.988 0.056 RESID 152 (E): CA 58.684 58.684 59.356 -0.673 RESID 152 (E): CB 29.709 29.709 29.702 0.007 RESID 152 (E): H 8.886 8.886 7.849 1.037 RESID 153 (F): N 125.249 125.249 121.058 4.191 RESID 153 (F): HA 4.020 4.020 4.241 -0.221 RESID 153 (F): CA 61.706 61.706 61.786 -0.080 RESID 153 (F): CB 39.778 39.778 39.290 0.488 RESID 153 (F): H 9.317 9.317 8.959 0.358 RESID 154 (L): N 117.540 117.540 120.602 -3.062 RESID 154 (L): HA 3.672 3.672 3.844 -0.172 RESID 154 (L): CA 58.093 58.093 58.032 0.061 RESID 154 (L): CB 41.488 41.488 41.695 -0.207 RESID 154 (L): H 7.865 7.865 8.225 -0.360 RESID 155 (E): N 116.250 116.250 118.864 -2.614 RESID 155 (E): HA 4.074 4.074 4.016 0.058 RESID 155 (E): CA 58.622 58.622 58.752 -0.129 RESID 155 (E): CB 29.820 29.820 29.146 0.674 RESID 155 (E): H 6.918 6.918 8.561 -1.643 RESID 156 (F): N 122.258 122.258 123.224 -0.966 RESID 156 (F): HA 4.599 4.599 4.141 0.458 RESID 156 (F): CA 58.937 58.937 60.188 -1.251 RESID 156 (F): CB 40.804 40.804 39.095 1.709 RESID 156 (F): H 8.613 8.613 8.243 0.370 RESID 157 (M): N 111.726 111.726 116.297 -4.571 RESID 157 (M): HA 4.350 4.350 3.771 0.579 RESID 157 (M): CA 52.981 52.981 58.245 -5.264 RESID 157 (M): CB 32.414 32.414 32.031 0.383 RESID 157 (M): H 7.472 7.472 7.940 -0.468 RESID 158 (K): N 123.754 123.754 118.879 4.875 RESID 158 (K): HA 4.006 4.006 4.002 0.004 RESID 158 (K): CA 58.607 58.607 58.322 0.285 RESID 158 (K): CB 32.188 32.188 32.289 -0.101 RESID 158 (K): H 7.152 7.152 7.565 -0.413 RESID 159 (G): N 112.975 112.975 104.557 8.418 RESID 159 (G): CA 45.495 45.495 44.769 0.726 RESID 159 (G): H 8.862 8.862 7.746 1.116 RESID 160 (V): N 121.510 121.510 120.867 0.643 RESID 160 (V): HA 3.784 3.784 4.141 -0.357 RESID 160 (V): CA 63.251 63.251 60.134 3.117 RESID 160 (V): CB 31.976 31.976 33.432 -1.456 RESID 160 (V): H 7.413 7.413 6.910 0.503 N HA C CA CB H RESID 92 (K): -2.753 0.089 ----- -0.217 0.907 0.784 RESID 93 (S): -4.047 0.454 ----- -4.097 1.711 -0.260 RESID 94 (E): 1.576 -0.039 ----- -0.064 0.105 -0.068 RESID 95 (E): -0.771 0.052 ----- -0.066 0.063 0.752 RESID 96 (E): 1.387 0.159 ----- 0.078 0.982 0.241 RESID 97 (L): -2.534 -0.003 ----- 0.607 0.202 0.601 RESID 98 (S): -1.084 -0.063 ----- -1.347 -0.497 -0.136 RESID 99 (D): -0.817 0.235 ----- -0.475 0.181 -1.069 RESID 100 (L): -3.223 -0.072 ----- 0.083 -0.751 0.344 RESID 101 (F): 0.913 0.505 ----- 0.720 0.650 0.261 RESID 102 (R): -2.873 0.124 ----- -0.045 0.116 -1.286 RESID 103 (M): -3.179 0.115 ----- -1.927 1.415 -0.442 RESID 104 (F): -2.290 0.044 ----- -1.486 2.462 -0.473 RESID 105 (D): -2.091 -0.515 ----- -1.115 -1.495 -0.190 RESID 106 (K): -3.093 0.009 ----- 0.003 0.618 -0.815 RESID 107 (N): -1.718 -0.066 ----- -0.431 -1.263 0.214 RESID 108 (A): -1.060 0.124 ----- 0.878 -0.322 0.318 RESID 109 (D): 1.502 0.142 ----- -0.419 -0.371 0.306 RESID 110 (G): 4.325 ----- ----- -0.283 ----- 2.389 RESID 111 (Y): -1.413 -0.152 ----- -0.152 1.062 0.199 RESID 112 (I): 2.922 -0.215 ----- 2.160 0.505 0.702 RESID 113 (D): 2.438 -0.096 ----- -0.525 -0.289 0.422 RESID 114 (L): -0.475 -0.027 ----- -0.657 0.848 -0.326 RESID 115 (D): -0.581 0.089 ----- -0.215 0.428 -0.496 RESID 116 (E): 0.575 -0.060 ----- -0.245 -0.315 0.634 RESID 117 (L): 1.265 -0.013 ----- 0.123 0.330 0.213 RESID 118 (K): -1.528 -0.131 ----- 1.349 -0.105 0.345 RESID 119 (I): 0.359 -0.053 ----- -0.094 0.226 -0.364 RESID 120 (M): 0.524 0.155 ----- -1.481 0.186 -0.423 RESID 121 (L): -3.803 -0.134 ----- -0.266 0.167 0.775 RESID 122 (Q): 2.160 0.227 ----- -0.064 -0.480 0.318 RESID 123 (A): 0.192 0.239 ----- -0.953 -0.048 -0.221 RESID 124 (T): -5.117 0.001 ----- 0.389 2.372 -0.045 RESID 125 (G): -0.988 ----- ----- 0.555 ----- 0.077 RESID 126 (E): 0.773 -0.293 ----- 0.385 -0.009 -0.452 RESID 127 (T): 6.145 0.225 ----- 0.841 -0.293 0.367 RESID 128 (I): 3.195 0.223 ----- -2.593 -2.263 0.229 RESID 129 (T): -3.978 ----- ----- -1.417 1.141 1.298 RESID 130 (E): -5.199 0.077 ----- -0.249 -0.097 -0.110 RESID 131 (D): -1.557 -0.020 ----- -0.677 1.186 -0.855 RESID 132 (D): -0.644 -0.228 ----- 1.112 1.815 -0.784 RESID 133 (I): -3.286 -0.327 ----- 0.110 0.801 -0.646 RESID 134 (E): -2.103 -0.137 ----- 0.157 0.710 0.321 RESID 135 (E): -2.762 0.045 ----- 0.354 -0.196 -0.033 RESID 136 (L): 0.856 0.141 ----- 0.862 0.242 -0.515 RESID 137 (M): -1.227 0.334 ----- -1.001 -1.515 0.356 RESID 138 (K): 0.280 0.114 ----- -0.402 0.537 0.672 RESID 139 (D): -1.308 -0.055 ----- 0.004 2.095 -0.214 RESID 140 (G): -5.064 ----- ----- 1.191 ----- -0.212 RESID 141 (D): -0.547 -0.391 ----- -0.968 -1.488 0.742 RESID 142 (K): -0.054 -0.051 ----- -0.170 0.497 -0.295 RESID 143 (N): -2.588 0.061 ----- -1.374 -1.738 -0.110 RESID 144 (N): -0.001 0.031 ----- 0.917 0.231 -0.656 RESID 145 (D): 1.711 0.079 ----- -0.073 -0.049 -0.169 RESID 146 (G): 5.526 ----- ----- 0.697 ----- 2.309 RESID 147 (R): -2.279 -0.003 ----- 0.022 1.122 -0.965 RESID 148 (I): 3.903 0.349 ----- 1.603 3.421 0.268 RESID 149 (D): 0.082 0.182 ----- -1.343 -1.670 0.231 RESID 150 (Y): -4.947 ----- ----- 0.109 -0.178 -0.542 RESID 151 (D): 0.337 -0.184 ----- -0.558 -0.074 -1.221 RESID 152 (E): -0.214 0.056 ----- -0.673 0.007 1.037 RESID 153 (F): 4.191 -0.221 ----- -0.080 0.488 0.358 RESID 154 (L): -3.062 -0.172 ----- 0.061 -0.207 -0.360 RESID 155 (E): -2.614 0.058 ----- -0.129 0.674 -1.643 RESID 156 (F): -0.966 0.458 ----- -1.251 1.709 0.370 RESID 157 (M): -4.571 0.579 ----- -5.264 0.383 -0.468 RESID 158 (K): 4.875 0.004 ----- 0.285 -0.101 -0.413 RESID 159 (G): 8.418 ----- ----- 0.726 ----- 1.116 RESID 160 (V): 0.643 -0.357 ----- 3.117 -1.456 0.503 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 69 Average Difference: 0.483 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 73 Average Difference: -0.075 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 70 Average Difference: 0.230 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 64 Average Difference: -0.239 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 69 Average Difference: -0.040 +/- 0.713 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.433 -0.657 RESID 92 (K): N 120.954 120.954 124.224 -3.270 RESID 92 (K): HA 4.449 4.449 4.383 0.066 RESID 92 (K): CA 56.029 56.029 56.665 -0.636 RESID 92 (K): CB 33.625 33.625 33.307 0.318 RESID 92 (K): H 8.563 8.563 8.246 0.317 RESID 93 (S): N 117.474 117.474 116.025 1.449 RESID 93 (S): HA 4.479 4.479 4.778 -0.299 RESID 93 (S): CA 58.220 58.220 59.757 -1.537 RESID 93 (S): CB 64.723 64.723 64.977 -0.254 RESID 93 (S): H 8.800 8.800 8.507 0.293 RESID 94 (E): N 122.076 122.076 122.550 -0.474 RESID 94 (E): HA 4.054 4.054 4.079 -0.025 RESID 94 (E): CA 59.720 59.720 59.852 -0.132 RESID 94 (E): CB 29.250 29.250 29.242 0.008 RESID 94 (E): H 8.865 8.865 8.779 0.086 RESID 95 (E): N 119.442 119.442 118.446 0.996 RESID 95 (E): HA 4.126 4.126 4.014 0.112 RESID 95 (E): CA 59.393 59.393 59.646 -0.253 RESID 95 (E): CB 29.375 29.375 29.373 0.002 RESID 95 (E): H 8.572 8.572 8.533 0.039 RESID 96 (E): N 120.540 120.540 118.692 1.848 RESID 96 (E): HA 4.308 4.308 4.075 0.233 RESID 96 (E): CA 59.009 59.009 58.832 0.177 RESID 96 (E): CB 30.142 30.142 29.119 1.023 RESID 96 (E): H 8.040 8.040 8.382 -0.342 RESID 97 (L): N 119.593 119.593 120.874 -1.281 RESID 97 (L): HA 4.304 4.304 4.118 0.186 RESID 97 (L): CA 58.587 58.587 58.675 -0.088 RESID 97 (L): CB 41.992 41.992 41.628 0.364 RESID 97 (L): H 8.535 8.535 7.494 1.041 RESID 98 (S): N 115.745 115.745 115.399 0.346 RESID 98 (S): HA 4.298 4.298 4.387 -0.089 RESID 98 (S): CA 62.049 62.049 62.332 -0.283 RESID 98 (S): CB 62.337 62.337 62.578 -0.241 RESID 98 (S): H 8.609 8.609 8.482 0.127 RESID 99 (D): N 121.711 121.711 122.553 -0.842 RESID 99 (D): HA 4.711 4.711 4.533 0.178 RESID 99 (D): CA 57.402 57.402 57.070 0.332 RESID 99 (D): CB 41.313 41.313 41.080 0.233 RESID 99 (D): H 7.570 7.570 7.625 -0.055 RESID 100 (L): N 118.089 118.089 121.340 -3.251 RESID 100 (L): HA 4.158 4.158 4.180 -0.022 RESID 100 (L): CA 58.255 58.255 58.075 0.180 RESID 100 (L): CB 41.445 41.445 42.023 -0.578 RESID 100 (L): H 8.163 8.163 8.568 -0.405 RESID 101 (F): N 120.462 120.462 119.633 0.829 RESID 101 (F): HA 3.677 3.677 3.496 0.181 RESID 101 (F): CA 62.234 62.234 61.902 0.332 RESID 101 (F): CB 39.250 39.250 38.886 0.364 RESID 101 (F): H 8.757 8.757 8.808 -0.051 RESID 102 (R): N 115.513 115.513 120.114 -4.601 RESID 102 (R): HA 3.997 3.997 4.000 -0.003 RESID 102 (R): CA 59.140 59.140 59.284 -0.144 RESID 102 (R): CB 30.382 30.382 30.329 0.053 RESID 102 (R): H 7.484 7.484 8.376 -0.892 RESID 103 (M): N 114.224 114.224 115.509 -1.285 RESID 103 (M): HA 4.374 4.374 4.319 0.055 RESID 103 (M): CA 55.930 55.930 58.167 -2.237 RESID 103 (M): CB 34.125 34.125 32.684 1.441 RESID 103 (M): H 7.609 7.609 7.785 -0.176 RESID 104 (F): N 115.069 115.069 118.469 -3.400 RESID 104 (F): HA 4.285 4.285 4.189 0.096 RESID 104 (F): CA 59.418 59.418 60.419 -1.001 RESID 104 (F): CB 41.679 41.679 39.031 2.648 RESID 104 (F): H 7.377 7.377 7.907 -0.530 RESID 105 (D): N 116.734 116.734 117.753 -1.019 RESID 105 (D): HA 4.435 4.435 4.643 -0.208 RESID 105 (D): CA 52.274 52.274 53.448 -1.174 RESID 105 (D): CB 38.893 38.893 40.856 -1.963 RESID 105 (D): H 7.289 7.289 7.707 -0.418 RESID 106 (K): N 124.254 124.254 128.281 -4.027 RESID 106 (K): HA 4.039 4.039 4.062 -0.024 RESID 106 (K): CA 58.295 58.295 58.907 -0.612 RESID 106 (K): CB 32.962 32.962 32.592 0.370 RESID 106 (K): H 7.504 7.504 8.362 -0.858 RESID 107 (N): N 113.629 113.629 114.717 -1.088 RESID 107 (N): HA 4.740 4.740 4.767 -0.027 RESID 107 (N): CA 51.707 51.707 53.168 -1.461 RESID 107 (N): CB 36.915 36.915 38.789 -1.874 RESID 107 (N): H 8.018 8.018 8.107 -0.089 RESID 108 (A): N 121.355 121.355 119.922 1.433 RESID 108 (A): HA 4.101 4.101 4.065 0.036 RESID 108 (A): CA 54.195 54.195 53.358 0.837 RESID 108 (A): CB 17.012 17.012 16.760 0.252 RESID 108 (A): H 7.821 7.821 7.528 0.293 RESID 109 (D): N 118.373 118.373 117.583 0.790 RESID 109 (D): HA 4.708 4.708 4.511 0.197 RESID 109 (D): CA 53.232 53.232 54.107 -0.875 RESID 109 (D): CB 40.916 40.916 41.177 -0.261 RESID 109 (D): H 8.536 8.536 8.157 0.379 RESID 110 (G): N 112.185 112.185 107.360 4.825 RESID 110 (G): CA 44.998 44.998 45.025 -0.027 RESID 110 (G): H 10.403 10.403 9.152 1.251 RESID 111 (Y): N 115.630 115.630 116.961 -1.331 RESID 111 (Y): HA 5.185 5.185 5.172 0.013 RESID 111 (Y): CA 56.106 56.106 56.883 -0.777 RESID 111 (Y): CB 43.080 43.080 42.072 1.008 RESID 111 (Y): H 8.014 8.014 8.715 -0.701 RESID 112 (I): N 125.631 125.631 123.741 1.890 RESID 112 (I): HA 4.767 4.767 4.353 0.414 RESID 112 (I): CA 60.581 60.581 58.797 1.784 RESID 112 (I): CB 38.844 38.844 35.874 2.970 RESID 112 (I): H 9.843 9.843 9.179 0.664 RESID 113 (D): N 128.285 128.285 128.252 0.033 RESID 113 (D): HA 4.971 4.971 4.969 0.002 RESID 113 (D): CA 51.938 51.938 54.265 -2.327 RESID 113 (D): CB 42.185 42.185 43.181 -0.996 RESID 113 (D): H 9.041 9.041 9.425 -0.384 RESID 114 (L): N 118.696 118.696 122.387 -3.691 RESID 114 (L): HA 3.999 3.999 3.896 0.103 RESID 114 (L): CA 58.887 58.887 59.153 -0.266 RESID 114 (L): CB 42.687 42.687 42.045 0.642 RESID 114 (L): H 8.537 8.537 7.887 0.650 RESID 115 (D): N 118.268 118.268 118.027 0.241 RESID 115 (D): HA 4.392 4.392 4.263 0.129 RESID 115 (D): CA 57.908 57.908 57.617 0.291 RESID 115 (D): CB 40.628 40.628 40.209 0.419 RESID 115 (D): H 7.923 7.923 8.874 -0.951 RESID 116 (E): N 121.343 121.343 120.620 0.723 RESID 116 (E): HA 4.012 4.012 3.917 0.095 RESID 116 (E): CA 59.192 59.192 59.519 -0.327 RESID 116 (E): CB 29.445 29.445 29.606 -0.161 RESID 116 (E): H 8.669 8.669 7.993 0.676 RESID 117 (L): N 121.233 121.233 121.859 -0.626 RESID 117 (L): HA 4.116 4.116 4.025 0.091 RESID 117 (L): CA 58.500 58.500 58.546 -0.046 RESID 117 (L): CB 42.086 42.086 41.828 0.258 RESID 117 (L): H 8.625 8.625 8.722 -0.097 RESID 118 (K): N 118.773 118.773 120.088 -1.315 RESID 118 (K): HA 3.833 3.833 3.978 -0.145 RESID 118 (K): CA 61.285 61.285 59.641 1.644 RESID 118 (K): CB 32.541 32.541 32.284 0.257 RESID 118 (K): H 8.612 8.612 8.185 0.427 RESID 119 (I): N 119.363 119.363 120.720 -1.357 RESID 119 (I): HA 3.817 3.817 3.756 0.061 RESID 119 (I): CA 64.990 64.990 65.260 -0.270 RESID 119 (I): CB 38.351 38.351 37.701 0.650 RESID 119 (I): H 8.180 8.180 8.840 -0.660 RESID 120 (M): N 119.360 119.360 119.141 0.219 RESID 120 (M): HA 4.235 4.235 4.080 0.155 RESID 120 (M): CA 57.142 57.142 57.680 -0.538 RESID 120 (M): CB 31.809 31.809 31.355 0.454 RESID 120 (M): H 7.516 7.516 8.651 -1.135 RESID 121 (L): N 117.913 117.913 120.019 -2.106 RESID 121 (L): HA 4.040 4.040 4.267 -0.227 RESID 121 (L): CA 57.523 57.523 57.036 0.487 RESID 121 (L): CB 41.838 41.838 40.714 1.124 RESID 121 (L): H 8.512 8.512 8.290 0.222 RESID 122 (Q): N 120.716 120.716 118.857 1.859 RESID 122 (Q): HA 4.121 4.121 4.003 0.118 RESID 122 (Q): CA 58.758 58.758 58.708 0.050 RESID 122 (Q): CB 28.098 28.098 28.634 -0.537 RESID 122 (Q): H 8.844 8.844 8.509 0.335 RESID 123 (A): N 121.242 121.242 121.597 -0.355 RESID 123 (A): HA 4.329 4.329 4.120 0.209 RESID 123 (A): CA 53.629 53.629 54.751 -1.122 RESID 123 (A): CB 18.450 18.450 18.353 0.097 RESID 123 (A): H 7.603 7.603 8.232 -0.629 RESID 124 (T): N 106.738 106.738 111.479 -4.741 RESID 124 (T): HA 4.059 4.059 4.118 -0.059 RESID 124 (T): CA 64.094 64.094 63.631 0.463 RESID 124 (T): CB 71.288 71.288 69.278 2.010 RESID 124 (T): H 7.506 7.506 7.708 -0.202 RESID 125 (G): N 108.305 108.305 108.930 -0.625 RESID 125 (G): CA 45.617 45.617 44.644 0.973 RESID 125 (G): H 7.694 7.694 7.406 0.288 RESID 126 (E): N 120.089 120.089 120.901 -0.812 RESID 126 (E): HA 4.316 4.316 4.334 -0.018 RESID 126 (E): CA 55.105 55.105 56.479 -1.374 RESID 126 (E): CB 31.138 31.138 30.593 0.545 RESID 126 (E): H 7.518 7.518 7.806 -0.288 RESID 127 (T): N 119.909 119.909 117.243 2.666 RESID 127 (T): HA 4.445 4.445 4.385 0.060 RESID 127 (T): CA 63.529 63.529 62.193 1.336 RESID 127 (T): CB 68.673 68.673 67.510 1.163 RESID 127 (T): H 8.662 8.662 8.298 0.364 RESID 128 (I): N 128.706 128.706 121.551 7.155 RESID 128 (I): HA 4.659 4.659 4.628 0.031 RESID 128 (I): CA 57.681 57.681 59.253 -1.572 RESID 128 (I): CB 38.375 38.375 40.715 -2.340 RESID 128 (I): H 8.389 8.389 7.921 0.468 RESID 129 (T): N 119.843 119.843 117.921 1.922 RESID 129 (T): CA 59.858 59.858 60.297 -0.439 RESID 129 (T): CB 72.300 72.300 71.206 1.094 RESID 129 (T): H 9.704 9.704 9.602 0.102 RESID 130 (E): N 119.739 119.739 122.861 -3.122 RESID 130 (E): HA 4.047 4.047 3.926 0.121 RESID 130 (E): CA 59.836 59.836 60.085 -0.249 RESID 130 (E): CB 29.180 29.180 29.084 0.096 RESID 130 (E): H 8.929 8.929 8.947 -0.018 RESID 131 (D): N 117.673 117.673 118.220 -0.547 RESID 131 (D): HA 4.384 4.384 4.390 -0.006 RESID 131 (D): CA 57.425 57.425 57.439 -0.014 RESID 131 (D): CB 40.892 40.892 39.993 0.899 RESID 131 (D): H 7.845 7.845 8.812 -0.967 RESID 132 (D): N 119.902 119.902 119.747 0.155 RESID 132 (D): HA 4.231 4.231 4.421 -0.190 RESID 132 (D): CA 58.230 58.230 56.676 1.554 RESID 132 (D): CB 42.100 42.100 40.209 1.891 RESID 132 (D): H 7.591 7.591 7.747 -0.156 RESID 133 (I): N 116.627 116.627 121.314 -4.687 RESID 133 (I): HA 3.346 3.346 3.648 -0.302 RESID 133 (I): CA 65.415 65.415 65.740 -0.326 RESID 133 (I): CB 38.755 38.755 37.874 0.881 RESID 133 (I): H 7.189 7.189 7.427 -0.238 RESID 134 (E): N 117.867 117.867 119.846 -1.979 RESID 134 (E): HA 3.902 3.902 3.959 -0.057 RESID 134 (E): CA 59.605 59.605 59.744 -0.139 RESID 134 (E): CB 30.123 30.123 29.172 0.951 RESID 134 (E): H 8.163 8.163 8.221 -0.058 RESID 135 (E): N 116.298 116.298 120.538 -4.240 RESID 135 (E): HA 4.238 4.238 4.249 -0.011 RESID 135 (E): CA 58.870 58.870 58.800 0.070 RESID 135 (E): CB 29.378 29.378 29.489 -0.111 RESID 135 (E): H 8.462 8.462 7.827 0.635 RESID 136 (L): N 121.022 121.022 120.592 0.430 RESID 136 (L): HA 4.269 4.269 4.037 0.232 RESID 136 (L): CA 58.502 58.502 57.812 0.690 RESID 136 (L): CB 41.826 41.826 41.865 -0.039 RESID 136 (L): H 8.130 8.130 8.782 -0.652 RESID 137 (M): N 118.027 118.027 118.247 -0.220 RESID 137 (M): HA 4.318 4.318 4.065 0.253 RESID 137 (M): CA 57.731 57.731 58.592 -0.861 RESID 137 (M): CB 30.559 30.559 32.049 -1.490 RESID 137 (M): H 8.200 8.200 8.823 -0.623 RESID 138 (K): N 117.427 117.427 118.033 -0.606 RESID 138 (K): HA 4.071 4.071 4.023 0.048 RESID 138 (K): CA 59.012 59.012 58.977 0.035 RESID 138 (K): CB 32.597 32.597 31.485 1.112 RESID 138 (K): H 8.073 8.073 7.645 0.428 RESID 139 (D): N 117.380 117.380 117.676 -0.296 RESID 139 (D): HA 4.388 4.388 4.561 -0.173 RESID 139 (D): CA 56.793 56.793 56.860 -0.067 RESID 139 (D): CB 43.444 43.444 40.964 2.480 RESID 139 (D): H 7.676 7.676 7.559 0.117 RESID 140 (G): N 101.692 101.692 106.819 -5.127 RESID 140 (G): CA 46.323 46.323 45.737 0.586 RESID 140 (G): H 7.878 7.878 7.850 0.028 RESID 141 (D): N 120.540 120.540 122.686 -2.146 RESID 141 (D): HA 4.592 4.592 5.019 -0.427 RESID 141 (D): CA 53.303 53.303 52.932 0.371 RESID 141 (D): CB 39.524 39.524 40.553 -1.029 RESID 141 (D): H 8.545 8.545 8.517 0.028 RESID 142 (K): N 125.906 125.906 127.398 -1.492 RESID 142 (K): HA 4.177 4.177 4.107 0.070 RESID 142 (K): CA 57.788 57.788 58.531 -0.743 RESID 142 (K): CB 33.043 33.043 32.233 0.810 RESID 142 (K): H 7.794 7.794 8.288 -0.494 RESID 143 (N): N 113.688 113.688 114.866 -1.178 RESID 143 (N): HA 4.820 4.820 4.735 0.085 RESID 143 (N): CA 51.678 51.678 51.724 -0.046 RESID 143 (N): CB 37.159 37.159 38.152 -0.993 RESID 143 (N): H 8.120 8.120 7.846 0.274 RESID 144 (N): N 115.756 115.756 118.078 -2.322 RESID 144 (N): HA 4.507 4.507 4.506 0.001 RESID 144 (N): CA 55.071 55.071 54.220 0.851 RESID 144 (N): CB 38.019 38.019 37.846 0.173 RESID 144 (N): H 7.734 7.734 7.880 -0.146 RESID 145 (D): N 118.420 118.420 117.242 1.178 RESID 145 (D): HA 4.726 4.726 4.565 0.161 RESID 145 (D): CA 52.984 52.984 53.569 -0.585 RESID 145 (D): CB 40.965 40.965 40.616 0.349 RESID 145 (D): H 8.691 8.691 8.355 0.336 RESID 146 (G): N 112.933 112.933 108.449 4.484 RESID 146 (G): CA 45.766 45.766 45.163 0.603 RESID 146 (G): H 10.308 10.308 8.926 1.382 RESID 147 (R): N 115.573 115.573 117.429 -1.856 RESID 147 (R): HA 4.925 4.925 4.866 0.059 RESID 147 (R): CA 53.951 53.951 54.280 -0.329 RESID 147 (R): CB 34.378 34.378 33.541 0.837 RESID 147 (R): H 7.695 7.695 8.642 -0.947 RESID 148 (I): N 126.115 126.115 122.707 3.408 RESID 148 (I): HA 5.076 5.076 4.777 0.299 RESID 148 (I): CA 60.559 60.559 58.623 1.936 RESID 148 (I): CB 39.997 39.997 36.403 3.594 RESID 148 (I): H 9.437 9.437 9.139 0.298 RESID 149 (D): N 129.275 129.275 129.193 0.082 RESID 149 (D): HA 5.183 5.183 5.254 -0.071 RESID 149 (D): CA 52.504 52.504 54.309 -1.805 RESID 149 (D): CB 41.901 41.901 42.278 -0.377 RESID 149 (D): H 9.393 9.393 9.332 0.061 RESID 150 (Y): N 118.691 118.691 122.003 -3.312 RESID 150 (Y): CA 62.189 62.189 62.690 -0.501 RESID 150 (Y): CB 38.089 38.089 38.138 -0.049 RESID 150 (Y): H 8.447 8.447 9.031 -0.584 RESID 151 (D): N 118.110 118.110 118.121 -0.011 RESID 151 (D): HA 4.085 4.085 4.446 -0.361 RESID 151 (D): CA 57.946 57.946 57.969 -0.023 RESID 151 (D): CB 40.624 40.624 39.705 0.919 RESID 151 (D): H 7.751 7.751 8.870 -1.119 RESID 152 (E): N 120.442 120.442 120.455 -0.013 RESID 152 (E): HA 4.044 4.044 4.124 -0.080 RESID 152 (E): CA 58.684 58.684 59.244 -0.560 RESID 152 (E): CB 29.709 29.709 29.548 0.161 RESID 152 (E): H 8.886 8.886 8.537 0.349 RESID 153 (F): N 125.249 125.249 121.329 3.920 RESID 153 (F): HA 4.020 4.020 4.249 -0.229 RESID 153 (F): CA 61.706 61.706 61.513 0.193 RESID 153 (F): CB 39.778 39.778 39.440 0.338 RESID 153 (F): H 9.317 9.317 8.874 0.443 RESID 154 (L): N 117.540 117.540 120.523 -2.983 RESID 154 (L): HA 3.672 3.672 3.806 -0.134 RESID 154 (L): CA 58.093 58.093 58.318 -0.225 RESID 154 (L): CB 41.488 41.488 41.669 -0.181 RESID 154 (L): H 7.865 7.865 7.898 -0.033 RESID 155 (E): N 116.250 116.250 118.874 -2.624 RESID 155 (E): HA 4.074 4.074 3.916 0.158 RESID 155 (E): CA 58.622 58.622 58.812 -0.190 RESID 155 (E): CB 29.820 29.820 29.092 0.728 RESID 155 (E): H 6.918 6.918 7.740 -0.822 RESID 156 (F): N 122.258 122.258 122.666 -0.408 RESID 156 (F): HA 4.599 4.599 4.090 0.509 RESID 156 (F): CA 58.937 58.937 61.749 -2.812 RESID 156 (F): CB 40.804 40.804 39.258 1.546 RESID 156 (F): H 8.613 8.613 8.208 0.405 RESID 157 (M): N 111.726 111.726 118.108 -6.382 RESID 157 (M): HA 4.350 4.350 3.874 0.476 RESID 157 (M): CA 52.981 52.981 58.507 -5.526 RESID 157 (M): CB 32.414 32.414 32.163 0.251 RESID 157 (M): H 7.472 7.472 8.147 -0.675 RESID 158 (K): N 123.754 123.754 118.207 5.547 RESID 158 (K): HA 4.006 4.006 4.306 -0.300 RESID 158 (K): CA 58.607 58.607 57.266 1.341 RESID 158 (K): CB 32.188 32.188 31.959 0.230 RESID 158 (K): H 7.152 7.152 7.315 -0.163 RESID 159 (G): N 112.975 112.975 106.318 6.657 RESID 159 (G): CA 45.495 45.495 45.888 -0.393 RESID 159 (G): H 8.862 8.862 7.786 1.076 RESID 160 (V): N 121.510 121.510 121.578 -0.068 RESID 160 (V): HA 3.784 3.784 4.112 -0.328 RESID 160 (V): CA 63.251 63.251 60.838 2.413 RESID 160 (V): CB 31.976 31.976 31.802 0.174 RESID 160 (V): H 7.413 7.413 7.498 -0.085 N HA C CA CB H RESID 92 (K): -3.270 0.066 ----- -0.636 0.318 0.317 RESID 93 (S): 1.449 -0.299 ----- -1.537 -0.254 0.293 RESID 94 (E): -0.474 -0.025 ----- -0.132 0.008 0.086 RESID 95 (E): 0.996 0.112 ----- -0.253 0.002 0.039 RESID 96 (E): 1.848 0.233 ----- 0.177 1.023 -0.342 RESID 97 (L): -1.281 0.186 ----- -0.088 0.364 1.041 RESID 98 (S): 0.346 -0.089 ----- -0.283 -0.241 0.127 RESID 99 (D): -0.842 0.178 ----- 0.332 0.233 -0.055 RESID 100 (L): -3.251 -0.022 ----- 0.180 -0.578 -0.405 RESID 101 (F): 0.829 0.181 ----- 0.332 0.364 -0.051 RESID 102 (R): -4.601 -0.003 ----- -0.144 0.053 -0.892 RESID 103 (M): -1.285 0.055 ----- -2.237 1.441 -0.176 RESID 104 (F): -3.400 0.096 ----- -1.001 2.648 -0.530 RESID 105 (D): -1.019 -0.208 ----- -1.174 -1.963 -0.418 RESID 106 (K): -4.027 -0.024 ----- -0.612 0.370 -0.858 RESID 107 (N): -1.088 -0.027 ----- -1.461 -1.874 -0.089 RESID 108 (A): 1.433 0.036 ----- 0.837 0.252 0.293 RESID 109 (D): 0.790 0.197 ----- -0.875 -0.261 0.379 RESID 110 (G): 4.825 ----- ----- -0.027 ----- 1.251 RESID 111 (Y): -1.331 0.013 ----- -0.777 1.008 -0.701 RESID 112 (I): 1.890 0.414 ----- 1.784 2.970 0.664 RESID 113 (D): 0.033 0.002 ----- -2.327 -0.996 -0.384 RESID 114 (L): -3.691 0.103 ----- -0.266 0.642 0.650 RESID 115 (D): 0.241 0.129 ----- 0.291 0.419 -0.951 RESID 116 (E): 0.723 0.095 ----- -0.327 -0.161 0.676 RESID 117 (L): -0.626 0.091 ----- -0.046 0.258 -0.097 RESID 118 (K): -1.315 -0.145 ----- 1.644 0.257 0.427 RESID 119 (I): -1.357 0.061 ----- -0.270 0.650 -0.660 RESID 120 (M): 0.219 0.155 ----- -0.538 0.454 -1.135 RESID 121 (L): -2.106 -0.227 ----- 0.487 1.124 0.222 RESID 122 (Q): 1.859 0.118 ----- 0.050 -0.537 0.335 RESID 123 (A): -0.355 0.209 ----- -1.122 0.097 -0.629 RESID 124 (T): -4.741 -0.059 ----- 0.463 2.010 -0.202 RESID 125 (G): -0.625 ----- ----- 0.973 ----- 0.288 RESID 126 (E): -0.812 -0.018 ----- -1.374 0.545 -0.288 RESID 127 (T): 2.666 0.060 ----- 1.336 1.163 0.364 RESID 128 (I): 7.155 0.031 ----- -1.572 -2.340 0.468 RESID 129 (T): 1.922 ----- ----- -0.439 1.094 0.102 RESID 130 (E): -3.122 0.121 ----- -0.249 0.096 -0.018 RESID 131 (D): -0.547 -0.006 ----- -0.014 0.899 -0.967 RESID 132 (D): 0.155 -0.190 ----- 1.554 1.891 -0.156 RESID 133 (I): -4.687 -0.302 ----- -0.326 0.881 -0.238 RESID 134 (E): -1.979 -0.057 ----- -0.139 0.951 -0.058 RESID 135 (E): -4.240 -0.011 ----- 0.070 -0.111 0.635 RESID 136 (L): 0.430 0.232 ----- 0.690 -0.039 -0.652 RESID 137 (M): -0.220 0.253 ----- -0.861 -1.490 -0.623 RESID 138 (K): -0.606 0.048 ----- 0.035 1.112 0.428 RESID 139 (D): -0.296 -0.173 ----- -0.067 2.480 0.117 RESID 140 (G): -5.127 ----- ----- 0.586 ----- 0.028 RESID 141 (D): -2.146 -0.427 ----- 0.371 -1.029 0.028 RESID 142 (K): -1.492 0.070 ----- -0.743 0.810 -0.494 RESID 143 (N): -1.178 0.085 ----- -0.046 -0.993 0.274 RESID 144 (N): -2.322 0.001 ----- 0.851 0.173 -0.146 RESID 145 (D): 1.178 0.161 ----- -0.585 0.349 0.336 RESID 146 (G): 4.484 ----- ----- 0.603 ----- 1.382 RESID 147 (R): -1.856 0.059 ----- -0.329 0.837 -0.947 RESID 148 (I): 3.408 0.299 ----- 1.936 3.594 0.298 RESID 149 (D): 0.082 -0.071 ----- -1.805 -0.377 0.061 RESID 150 (Y): -3.312 ----- ----- -0.501 -0.049 -0.584 RESID 151 (D): -0.011 -0.361 ----- -0.023 0.919 -1.119 RESID 152 (E): -0.013 -0.080 ----- -0.560 0.161 0.349 RESID 153 (F): 3.920 -0.229 ----- 0.193 0.338 0.443 RESID 154 (L): -2.983 -0.134 ----- -0.225 -0.181 -0.033 RESID 155 (E): -2.624 0.158 ----- -0.190 0.728 -0.822 RESID 156 (F): -0.408 0.509 ----- -2.812 1.546 0.405 RESID 157 (M): -6.382 0.476 ----- -5.526 0.251 -0.675 RESID 158 (K): 5.547 -0.300 ----- 1.341 0.230 -0.163 RESID 159 (G): 6.657 ----- ----- -0.393 ----- 1.076 RESID 160 (V): -0.068 -0.328 ----- 2.413 0.174 -0.085 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 69 Average Difference: 0.464 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 73 Average Difference: -0.034 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 70 Average Difference: 0.229 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 64 Average Difference: -0.386 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 69 Average Difference: 0.040 +/- 0.561 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 91 (G): CA 44.776 44.776 45.301 -0.525 RESID 92 (K): N 120.954 120.954 118.925 2.029 RESID 92 (K): HA 4.449 4.449 3.784 0.665 RESID 92 (K): CA 56.029 56.029 58.646 -2.617 RESID 92 (K): CB 33.625 33.625 32.116 1.509 RESID 92 (K): H 8.563 8.563 8.538 0.025 RESID 93 (S): N 117.474 117.474 113.434 4.040 RESID 93 (S): HA 4.479 4.479 4.025 0.454 RESID 93 (S): CA 58.220 58.220 61.322 -3.102 RESID 93 (S): CB 64.723 64.723 61.783 2.940 RESID 93 (S): H 8.800 8.800 8.837 -0.037 RESID 94 (E): N 122.076 122.076 122.093 -0.017 RESID 94 (E): HA 4.054 4.054 4.014 0.040 RESID 94 (E): CA 59.720 59.720 59.336 0.384 RESID 94 (E): CB 29.250 29.250 29.445 -0.195 RESID 94 (E): H 8.865 8.865 8.206 0.659 RESID 95 (E): N 119.442 119.442 119.371 0.071 RESID 95 (E): HA 4.126 4.126 4.112 0.014 RESID 95 (E): CA 59.393 59.393 59.847 -0.454 RESID 95 (E): CB 29.375 29.375 29.638 -0.263 RESID 95 (E): H 8.572 8.572 8.585 -0.013 RESID 96 (E): N 120.540 120.540 118.645 1.895 RESID 96 (E): HA 4.308 4.308 4.411 -0.103 RESID 96 (E): CA 59.009 59.009 59.169 -0.160 RESID 96 (E): CB 30.142 30.142 29.603 0.539 RESID 96 (E): H 8.040 8.040 7.589 0.451 RESID 97 (L): N 119.593 119.593 118.450 1.143 RESID 97 (L): HA 4.304 4.304 4.225 0.079 RESID 97 (L): CA 58.587 58.587 58.765 -0.178 RESID 97 (L): CB 41.992 41.992 41.067 0.925 RESID 97 (L): H 8.535 8.535 7.989 0.546 RESID 98 (S): N 115.745 115.745 117.253 -1.508 RESID 98 (S): HA 4.298 4.298 4.254 0.044 RESID 98 (S): CA 62.049 62.049 63.050 -1.001 RESID 98 (S): CB 62.337 62.337 62.673 -0.336 RESID 98 (S): H 8.609 8.609 8.093 0.516 RESID 99 (D): N 121.711 121.711 123.070 -1.359 RESID 99 (D): HA 4.711 4.711 4.414 0.297 RESID 99 (D): CA 57.402 57.402 57.472 -0.070 RESID 99 (D): CB 41.313 41.313 40.502 0.811 RESID 99 (D): H 7.570 7.570 8.019 -0.449 RESID 100 (L): N 118.089 118.089 120.022 -1.933 RESID 100 (L): HA 4.158 4.158 4.000 0.158 RESID 100 (L): CA 58.255 58.255 57.958 0.297 RESID 100 (L): CB 41.445 41.445 42.011 -0.566 RESID 100 (L): H 8.163 8.163 7.891 0.272 RESID 101 (F): N 120.462 120.462 119.700 0.762 RESID 101 (F): HA 3.677 3.677 3.455 0.222 RESID 101 (F): CA 62.234 62.234 61.685 0.549 RESID 101 (F): CB 39.250 39.250 38.736 0.514 RESID 101 (F): H 8.757 8.757 7.974 0.783 RESID 102 (R): N 115.513 115.513 118.056 -2.543 RESID 102 (R): HA 3.997 3.997 3.981 0.016 RESID 102 (R): CA 59.140 59.140 59.471 -0.331 RESID 102 (R): CB 30.382 30.382 30.415 -0.032 RESID 102 (R): H 7.484 7.484 8.446 -0.962 RESID 103 (M): N 114.224 114.224 115.494 -1.270 RESID 103 (M): HA 4.374 4.374 4.144 0.231 RESID 103 (M): CA 55.930 55.930 57.998 -2.068 RESID 103 (M): CB 34.125 34.125 32.465 1.660 RESID 103 (M): H 7.609 7.609 7.946 -0.337 RESID 104 (F): N 115.069 115.069 118.194 -3.125 RESID 104 (F): HA 4.285 4.285 4.280 0.005 RESID 104 (F): CA 59.418 59.418 59.978 -0.560 RESID 104 (F): CB 41.679 41.679 38.807 2.872 RESID 104 (F): H 7.377 7.377 7.418 -0.041 RESID 105 (D): N 116.734 116.734 119.334 -2.600 RESID 105 (D): HA 4.435 4.435 4.682 -0.247 RESID 105 (D): CA 52.274 52.274 53.925 -1.651 RESID 105 (D): CB 38.893 38.893 39.619 -0.726 RESID 105 (D): H 7.289 7.289 8.087 -0.798 RESID 106 (K): N 124.254 124.254 126.234 -1.980 RESID 106 (K): HA 4.039 4.039 4.064 -0.025 RESID 106 (K): CA 58.295 58.295 58.648 -0.353 RESID 106 (K): CB 32.962 32.962 32.053 0.909 RESID 106 (K): H 7.504 7.504 8.366 -0.862 RESID 107 (N): N 113.629 113.629 116.282 -2.653 RESID 107 (N): HA 4.740 4.740 4.742 -0.002 RESID 107 (N): CA 51.707 51.707 53.337 -1.630 RESID 107 (N): CB 36.915 36.915 38.707 -1.792 RESID 107 (N): H 8.018 8.018 8.295 -0.277 RESID 108 (A): N 121.355 121.355 119.992 1.363 RESID 108 (A): HA 4.101 4.101 3.995 0.106 RESID 108 (A): CA 54.195 54.195 53.371 0.824 RESID 108 (A): CB 17.012 17.012 16.707 0.305 RESID 108 (A): H 7.821 7.821 7.989 -0.168 RESID 109 (D): N 118.373 118.373 117.211 1.162 RESID 109 (D): HA 4.708 4.708 4.645 0.063 RESID 109 (D): CA 53.232 53.232 53.687 -0.455 RESID 109 (D): CB 40.916 40.916 41.143 -0.227 RESID 109 (D): H 8.536 8.536 8.614 -0.078 RESID 110 (G): N 112.185 112.185 106.240 5.945 RESID 110 (G): CA 44.998 44.998 45.215 -0.217 RESID 110 (G): H 10.403 10.403 7.865 2.538 RESID 111 (Y): N 115.630 115.630 118.086 -2.456 RESID 111 (Y): HA 5.185 5.185 5.425 -0.240 RESID 111 (Y): CA 56.106 56.106 56.783 -0.677 RESID 111 (Y): CB 43.080 43.080 41.290 1.790 RESID 111 (Y): H 8.014 8.014 8.838 -0.824 RESID 112 (I): N 125.631 125.631 122.748 2.883 RESID 112 (I): HA 4.767 4.767 4.364 0.403 RESID 112 (I): CA 60.581 60.581 59.313 1.268 RESID 112 (I): CB 38.844 38.844 36.855 1.989 RESID 112 (I): H 9.843 9.843 9.337 0.506 RESID 113 (D): N 128.285 128.285 126.792 1.493 RESID 113 (D): HA 4.971 4.971 5.013 -0.042 RESID 113 (D): CA 51.938 51.938 52.283 -0.345 RESID 113 (D): CB 42.185 42.185 44.066 -1.881 RESID 113 (D): H 9.041 9.041 8.724 0.317 RESID 114 (L): N 118.696 118.696 122.321 -3.625 RESID 114 (L): HA 3.999 3.999 3.954 0.045 RESID 114 (L): CA 58.887 58.887 58.407 0.479 RESID 114 (L): CB 42.687 42.687 41.978 0.709 RESID 114 (L): H 8.537 8.537 8.885 -0.348 RESID 115 (D): N 118.268 118.268 118.867 -0.599 RESID 115 (D): HA 4.392 4.392 4.335 0.057 RESID 115 (D): CA 57.908 57.908 58.091 -0.183 RESID 115 (D): CB 40.628 40.628 40.639 -0.011 RESID 115 (D): H 7.923 7.923 8.929 -1.006 RESID 116 (E): N 121.343 121.343 120.198 1.145 RESID 116 (E): HA 4.012 4.012 3.997 0.015 RESID 116 (E): CA 59.192 59.192 59.341 -0.149 RESID 116 (E): CB 29.445 29.445 29.646 -0.201 RESID 116 (E): H 8.669 8.669 7.892 0.777 RESID 117 (L): N 121.233 121.233 121.167 0.066 RESID 117 (L): HA 4.116 4.116 4.064 0.052 RESID 117 (L): CA 58.500 58.500 58.079 0.421 RESID 117 (L): CB 42.086 42.086 42.055 0.031 RESID 117 (L): H 8.625 8.625 8.410 0.215 RESID 118 (K): N 118.773 118.773 120.405 -1.632 RESID 118 (K): HA 3.833 3.833 3.974 -0.141 RESID 118 (K): CA 61.285 61.285 59.987 1.298 RESID 118 (K): CB 32.541 32.541 32.464 0.077 RESID 118 (K): H 8.612 8.612 8.242 0.370 RESID 119 (I): N 119.363 119.363 119.717 -0.354 RESID 119 (I): HA 3.817 3.817 3.682 0.135 RESID 119 (I): CA 64.990 64.990 65.349 -0.359 RESID 119 (I): CB 38.351 38.351 37.771 0.580 RESID 119 (I): H 8.180 8.180 8.684 -0.504 RESID 120 (M): N 119.360 119.360 118.987 0.373 RESID 120 (M): HA 4.235 4.235 4.181 0.054 RESID 120 (M): CA 57.142 57.142 57.495 -0.353 RESID 120 (M): CB 31.809 31.809 31.335 0.474 RESID 120 (M): H 7.516 7.516 8.013 -0.497 RESID 121 (L): N 117.913 117.913 121.240 -3.327 RESID 121 (L): HA 4.040 4.040 4.024 0.016 RESID 121 (L): CA 57.523 57.523 58.611 -1.087 RESID 121 (L): CB 41.838 41.838 40.982 0.856 RESID 121 (L): H 8.512 8.512 8.493 0.019 RESID 122 (Q): N 120.716 120.716 118.034 2.682 RESID 122 (Q): HA 4.121 4.121 3.968 0.153 RESID 122 (Q): CA 58.758 58.758 58.745 0.013 RESID 122 (Q): CB 28.098 28.098 28.482 -0.384 RESID 122 (Q): H 8.844 8.844 8.634 0.210 RESID 123 (A): N 121.242 121.242 121.953 -0.711 RESID 123 (A): HA 4.329 4.329 4.181 0.148 RESID 123 (A): CA 53.629 53.629 54.565 -0.935 RESID 123 (A): CB 18.450 18.450 18.613 -0.162 RESID 123 (A): H 7.603 7.603 8.296 -0.693 RESID 124 (T): N 106.738 106.738 113.653 -6.915 RESID 124 (T): HA 4.059 4.059 4.116 -0.057 RESID 124 (T): CA 64.094 64.094 65.647 -1.553 RESID 124 (T): CB 71.288 71.288 69.258 2.030 RESID 124 (T): H 7.506 7.506 8.189 -0.683 RESID 125 (G): N 108.305 108.305 109.448 -1.143 RESID 125 (G): CA 45.617 45.617 45.066 0.551 RESID 125 (G): H 7.694 7.694 7.966 -0.272 RESID 126 (E): N 120.089 120.089 120.080 0.009 RESID 126 (E): HA 4.316 4.316 4.555 -0.239 RESID 126 (E): CA 55.105 55.105 54.979 0.126 RESID 126 (E): CB 31.138 31.138 30.886 0.252 RESID 126 (E): H 7.518 7.518 7.976 -0.458 RESID 127 (T): N 119.909 119.909 117.293 2.616 RESID 127 (T): HA 4.445 4.445 4.399 0.046 RESID 127 (T): CA 63.529 63.529 62.520 1.009 RESID 127 (T): CB 68.673 68.673 68.689 -0.016 RESID 127 (T): H 8.662 8.662 8.362 0.300 RESID 128 (I): N 128.706 128.706 121.985 6.721 RESID 128 (I): HA 4.659 4.659 4.556 0.103 RESID 128 (I): CA 57.681 57.681 58.861 -1.180 RESID 128 (I): CB 38.375 38.375 40.604 -2.229 RESID 128 (I): H 8.389 8.389 8.262 0.127 RESID 129 (T): N 119.843 119.843 117.819 2.024 RESID 129 (T): CA 59.858 59.858 60.843 -0.985 RESID 129 (T): CB 72.300 72.300 71.187 1.113 RESID 129 (T): H 9.704 9.704 8.933 0.771 RESID 130 (E): N 119.739 119.739 124.281 -4.542 RESID 130 (E): HA 4.047 4.047 3.889 0.158 RESID 130 (E): CA 59.836 59.836 60.358 -0.523 RESID 130 (E): CB 29.180 29.180 29.369 -0.188 RESID 130 (E): H 8.929 8.929 8.991 -0.062 RESID 131 (D): N 117.673 117.673 118.655 -0.982 RESID 131 (D): HA 4.384 4.384 4.409 -0.025 RESID 131 (D): CA 57.425 57.425 57.598 -0.173 RESID 131 (D): CB 40.892 40.892 40.038 0.854 RESID 131 (D): H 7.845 7.845 8.573 -0.728 RESID 132 (D): N 119.902 119.902 119.558 0.344 RESID 132 (D): HA 4.231 4.231 4.391 -0.160 RESID 132 (D): CA 58.230 58.230 56.799 1.431 RESID 132 (D): CB 42.100 42.100 39.885 2.215 RESID 132 (D): H 7.591 7.591 8.445 -0.854 RESID 133 (I): N 116.627 116.627 120.707 -4.080 RESID 133 (I): HA 3.346 3.346 3.742 -0.396 RESID 133 (I): CA 65.415 65.415 63.691 1.724 RESID 133 (I): CB 38.755 38.755 36.520 2.235 RESID 133 (I): H 7.189 7.189 7.619 -0.430 RESID 134 (E): N 117.867 117.867 119.940 -2.073 RESID 134 (E): HA 3.902 3.902 3.994 -0.092 RESID 134 (E): CA 59.605 59.605 59.944 -0.340 RESID 134 (E): CB 30.123 30.123 29.563 0.560 RESID 134 (E): H 8.163 8.163 7.587 0.576 RESID 135 (E): N 116.298 116.298 121.442 -5.144 RESID 135 (E): HA 4.238 4.238 4.084 0.154 RESID 135 (E): CA 58.870 58.870 59.299 -0.429 RESID 135 (E): CB 29.378 29.378 29.207 0.171 RESID 135 (E): H 8.462 8.462 8.715 -0.253 RESID 136 (L): N 121.022 121.022 119.135 1.887 RESID 136 (L): HA 4.269 4.269 4.231 0.038 RESID 136 (L): CA 58.502 58.502 57.981 0.521 RESID 136 (L): CB 41.826 41.826 41.867 -0.041 RESID 136 (L): H 8.130 8.130 8.511 -0.381 RESID 137 (M): N 118.027 118.027 119.780 -1.753 RESID 137 (M): HA 4.318 4.318 3.984 0.334 RESID 137 (M): CA 57.731 57.731 59.190 -1.459 RESID 137 (M): CB 30.559 30.559 32.314 -1.755 RESID 137 (M): H 8.200 8.200 7.658 0.542 RESID 138 (K): N 117.427 117.427 118.758 -1.331 RESID 138 (K): HA 4.071 4.071 3.919 0.152 RESID 138 (K): CA 59.012 59.012 59.964 -0.952 RESID 138 (K): CB 32.597 32.597 32.114 0.483 RESID 138 (K): H 8.073 8.073 8.358 -0.285 RESID 139 (D): N 117.380 117.380 117.962 -0.582 RESID 139 (D): HA 4.388 4.388 4.512 -0.124 RESID 139 (D): CA 56.793 56.793 56.217 0.576 RESID 139 (D): CB 43.444 43.444 41.821 1.623 RESID 139 (D): H 7.676 7.676 7.970 -0.294 RESID 140 (G): N 101.692 101.692 107.907 -6.215 RESID 140 (G): CA 46.323 46.323 46.151 0.172 RESID 140 (G): H 7.878 7.878 8.293 -0.415 RESID 141 (D): N 120.540 120.540 122.337 -1.797 RESID 141 (D): HA 4.592 4.592 5.066 -0.474 RESID 141 (D): CA 53.303 53.303 52.504 0.799 RESID 141 (D): CB 39.524 39.524 39.931 -0.407 RESID 141 (D): H 8.545 8.545 8.190 0.355 RESID 142 (K): N 125.906 125.906 126.268 -0.362 RESID 142 (K): HA 4.177 4.177 4.129 0.048 RESID 142 (K): CA 57.788 57.788 58.199 -0.411 RESID 142 (K): CB 33.043 33.043 32.086 0.958 RESID 142 (K): H 7.794 7.794 8.287 -0.493 RESID 143 (N): N 113.688 113.688 115.675 -1.987 RESID 143 (N): HA 4.820 4.820 4.699 0.121 RESID 143 (N): CA 51.678 51.678 52.824 -1.146 RESID 143 (N): CB 37.159 37.159 38.989 -1.830 RESID 143 (N): H 8.120 8.120 8.427 -0.307 RESID 144 (N): N 115.756 115.756 116.366 -0.610 RESID 144 (N): HA 4.507 4.507 4.555 -0.048 RESID 144 (N): CA 55.071 55.071 54.323 0.748 RESID 144 (N): CB 38.019 38.019 37.136 0.883 RESID 144 (N): H 7.734 7.734 7.886 -0.152 RESID 145 (D): N 118.420 118.420 116.231 2.189 RESID 145 (D): HA 4.726 4.726 4.707 0.019 RESID 145 (D): CA 52.984 52.984 53.526 -0.542 RESID 145 (D): CB 40.965 40.965 41.028 -0.063 RESID 145 (D): H 8.691 8.691 8.110 0.581 RESID 146 (G): N 112.933 112.933 108.889 4.044 RESID 146 (G): CA 45.766 45.766 45.264 0.502 RESID 146 (G): H 10.308 10.308 9.188 1.120 RESID 147 (R): N 115.573 115.573 116.397 -0.824 RESID 147 (R): HA 4.925 4.925 4.933 -0.008 RESID 147 (R): CA 53.951 53.951 53.964 -0.013 RESID 147 (R): CB 34.378 34.378 33.270 1.108 RESID 147 (R): H 7.695 7.695 8.285 -0.590 RESID 148 (I): N 126.115 126.115 121.710 4.405 RESID 148 (I): HA 5.076 5.076 4.682 0.394 RESID 148 (I): CA 60.559 60.559 58.313 2.245 RESID 148 (I): CB 39.997 39.997 36.237 3.760 RESID 148 (I): H 9.437 9.437 8.806 0.631 RESID 149 (D): N 129.275 129.275 128.852 0.423 RESID 149 (D): HA 5.183 5.183 5.265 -0.082 RESID 149 (D): CA 52.504 52.504 54.011 -1.507 RESID 149 (D): CB 41.901 41.901 42.737 -0.836 RESID 149 (D): H 9.393 9.393 9.418 -0.025 RESID 150 (Y): N 118.691 118.691 122.296 -3.605 RESID 150 (Y): CA 62.189 62.189 62.933 -0.744 RESID 150 (Y): CB 38.089 38.089 38.401 -0.312 RESID 150 (Y): H 8.447 8.447 8.970 -0.523 RESID 151 (D): N 118.110 118.110 117.860 0.250 RESID 151 (D): HA 4.085 4.085 4.422 -0.337 RESID 151 (D): CA 57.946 57.946 58.140 -0.194 RESID 151 (D): CB 40.624 40.624 40.296 0.328 RESID 151 (D): H 7.751 7.751 8.723 -0.972 RESID 152 (E): N 120.442 120.442 119.388 1.054 RESID 152 (E): HA 4.044 4.044 4.078 -0.034 RESID 152 (E): CA 58.684 58.684 59.124 -0.440 RESID 152 (E): CB 29.709 29.709 29.466 0.243 RESID 152 (E): H 8.886 8.886 8.438 0.447 RESID 153 (F): N 125.249 125.249 121.346 3.903 RESID 153 (F): HA 4.020 4.020 4.308 -0.288 RESID 153 (F): CA 61.706 61.706 61.791 -0.085 RESID 153 (F): CB 39.778 39.778 39.360 0.418 RESID 153 (F): H 9.317 9.317 8.722 0.595 RESID 154 (L): N 117.540 117.540 117.916 -0.376 RESID 154 (L): HA 3.672 3.672 3.903 -0.231 RESID 154 (L): CA 58.093 58.093 58.044 0.049 RESID 154 (L): CB 41.488 41.488 41.387 0.101 RESID 154 (L): H 7.865 7.865 7.609 0.256 RESID 155 (E): N 116.250 116.250 117.955 -1.705 RESID 155 (E): HA 4.074 4.074 4.064 0.010 RESID 155 (E): CA 58.622 58.622 58.279 0.343 RESID 155 (E): CB 29.820 29.820 29.227 0.594 RESID 155 (E): H 6.918 6.918 7.671 -0.753 RESID 156 (F): N 122.258 122.258 122.937 -0.679 RESID 156 (F): HA 4.599 4.599 4.177 0.422 RESID 156 (F): CA 58.937 58.937 60.938 -2.001 RESID 156 (F): CB 40.804 40.804 39.552 1.252 RESID 156 (F): H 8.613 8.613 8.114 0.499 RESID 157 (M): N 111.726 111.726 112.954 -1.228 RESID 157 (M): HA 4.350 4.350 3.882 0.468 RESID 157 (M): CA 52.981 52.981 56.997 -4.016 RESID 157 (M): CB 32.414 32.414 31.948 0.466 RESID 157 (M): H 7.472 7.472 7.853 -0.381 RESID 158 (K): N 123.754 123.754 121.625 2.129 RESID 158 (K): HA 4.006 4.006 4.064 -0.058 RESID 158 (K): CA 58.607 58.607 57.410 1.197 RESID 158 (K): CB 32.188 32.188 31.309 0.879 RESID 158 (K): H 7.152 7.152 7.273 -0.121 RESID 159 (G): N 112.975 112.975 112.506 0.469 RESID 159 (G): CA 45.495 45.495 45.907 -0.412 RESID 159 (G): H 8.862 8.862 8.714 0.148 RESID 160 (V): N 121.510 121.510 115.740 5.770 RESID 160 (V): HA 3.784 3.784 4.477 -0.693 RESID 160 (V): CA 63.251 63.251 62.857 0.394 RESID 160 (V): CB 31.976 31.976 33.227 -1.251 RESID 160 (V): H 7.413 7.413 7.773 -0.360 N HA C CA CB H RESID 92 (K): 2.029 0.665 ----- -2.617 1.509 0.025 RESID 93 (S): 4.040 0.454 ----- -3.102 2.940 -0.037 RESID 94 (E): -0.017 0.040 ----- 0.384 -0.195 0.659 RESID 95 (E): 0.071 0.014 ----- -0.454 -0.263 -0.013 RESID 96 (E): 1.895 -0.103 ----- -0.160 0.539 0.451 RESID 97 (L): 1.143 0.079 ----- -0.178 0.925 0.546 RESID 98 (S): -1.508 0.044 ----- -1.001 -0.336 0.516 RESID 99 (D): -1.359 0.297 ----- -0.070 0.811 -0.449 RESID 100 (L): -1.933 0.158 ----- 0.297 -0.566 0.272 RESID 101 (F): 0.762 0.222 ----- 0.549 0.514 0.783 RESID 102 (R): -2.543 0.016 ----- -0.331 -0.032 -0.962 RESID 103 (M): -1.270 0.231 ----- -2.068 1.660 -0.337 RESID 104 (F): -3.125 0.005 ----- -0.560 2.872 -0.041 RESID 105 (D): -2.600 -0.247 ----- -1.651 -0.726 -0.798 RESID 106 (K): -1.980 -0.025 ----- -0.353 0.909 -0.862 RESID 107 (N): -2.653 -0.002 ----- -1.630 -1.792 -0.277 RESID 108 (A): 1.363 0.106 ----- 0.824 0.305 -0.168 RESID 109 (D): 1.162 0.063 ----- -0.455 -0.227 -0.078 RESID 110 (G): 5.945 ----- ----- -0.217 ----- 2.538 RESID 111 (Y): -2.456 -0.240 ----- -0.677 1.790 -0.824 RESID 112 (I): 2.883 0.403 ----- 1.268 1.989 0.506 RESID 113 (D): 1.493 -0.042 ----- -0.345 -1.881 0.317 RESID 114 (L): -3.625 0.045 ----- 0.479 0.709 -0.348 RESID 115 (D): -0.599 0.057 ----- -0.183 -0.011 -1.006 RESID 116 (E): 1.145 0.015 ----- -0.149 -0.201 0.777 RESID 117 (L): 0.066 0.052 ----- 0.421 0.031 0.215 RESID 118 (K): -1.632 -0.141 ----- 1.298 0.077 0.370 RESID 119 (I): -0.354 0.135 ----- -0.359 0.580 -0.504 RESID 120 (M): 0.373 0.054 ----- -0.353 0.474 -0.497 RESID 121 (L): -3.327 0.016 ----- -1.087 0.856 0.019 RESID 122 (Q): 2.682 0.153 ----- 0.013 -0.384 0.210 RESID 123 (A): -0.711 0.148 ----- -0.935 -0.162 -0.693 RESID 124 (T): -6.915 -0.057 ----- -1.553 2.030 -0.683 RESID 125 (G): -1.143 ----- ----- 0.551 ----- -0.272 RESID 126 (E): 0.009 -0.239 ----- 0.126 0.252 -0.458 RESID 127 (T): 2.616 0.046 ----- 1.009 -0.016 0.300 RESID 128 (I): 6.721 0.103 ----- -1.180 -2.229 0.127 RESID 129 (T): 2.024 ----- ----- -0.985 1.113 0.771 RESID 130 (E): -4.542 0.158 ----- -0.523 -0.188 -0.062 RESID 131 (D): -0.982 -0.025 ----- -0.173 0.854 -0.728 RESID 132 (D): 0.344 -0.160 ----- 1.431 2.215 -0.854 RESID 133 (I): -4.080 -0.396 ----- 1.724 2.235 -0.430 RESID 134 (E): -2.073 -0.092 ----- -0.340 0.560 0.576 RESID 135 (E): -5.144 0.154 ----- -0.429 0.171 -0.253 RESID 136 (L): 1.887 0.038 ----- 0.521 -0.041 -0.381 RESID 137 (M): -1.753 0.334 ----- -1.459 -1.755 0.542 RESID 138 (K): -1.331 0.152 ----- -0.952 0.483 -0.285 RESID 139 (D): -0.582 -0.124 ----- 0.576 1.623 -0.294 RESID 140 (G): -6.215 ----- ----- 0.172 ----- -0.415 RESID 141 (D): -1.797 -0.474 ----- 0.799 -0.407 0.355 RESID 142 (K): -0.362 0.048 ----- -0.411 0.958 -0.493 RESID 143 (N): -1.987 0.121 ----- -1.146 -1.830 -0.307 RESID 144 (N): -0.610 -0.048 ----- 0.748 0.883 -0.152 RESID 145 (D): 2.189 0.019 ----- -0.542 -0.063 0.581 RESID 146 (G): 4.044 ----- ----- 0.502 ----- 1.120 RESID 147 (R): -0.824 -0.008 ----- -0.013 1.108 -0.590 RESID 148 (I): 4.405 0.394 ----- 2.245 3.760 0.631 RESID 149 (D): 0.423 -0.082 ----- -1.507 -0.836 -0.025 RESID 150 (Y): -3.605 ----- ----- -0.744 -0.312 -0.523 RESID 151 (D): 0.250 -0.337 ----- -0.194 0.328 -0.972 RESID 152 (E): 1.054 -0.034 ----- -0.440 0.243 0.447 RESID 153 (F): 3.903 -0.288 ----- -0.085 0.418 0.595 RESID 154 (L): -0.376 -0.231 ----- 0.049 0.101 0.256 RESID 155 (E): -1.705 0.010 ----- 0.343 0.594 -0.753 RESID 156 (F): -0.679 0.422 ----- -2.001 1.252 0.499 RESID 157 (M): -1.228 0.468 ----- -4.016 0.466 -0.381 RESID 158 (K): 2.129 -0.058 ----- 1.197 0.879 -0.121 RESID 159 (G): 0.469 ----- ----- -0.412 ----- 0.148 RESID 160 (V): 5.770 -0.693 ----- 0.394 -1.251 -0.360 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 69 Average Difference: 0.208 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 73 Average Difference: -0.046 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 70 Average Difference: 0.295 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 64 Average Difference: -0.411 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 69 Average Difference: 0.037 +/- 0.604 ppm