For BMRB entry 17532: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 123.594 -2.359 RESID 99 (I): HA 4.164 4.164 3.870 0.294 RESID 99 (I): C 175.982 175.982 175.149 0.833 RESID 99 (I): CA 61.700 61.700 61.592 0.108 RESID 99 (I): CB 38.572 38.572 37.664 0.908 RESID 99 (I): H 8.045 8.045 8.455 -0.410 RESID 100 (G): N 112.837 112.837 112.117 0.720 RESID 100 (G): C 174.458 174.458 174.721 -0.263 RESID 100 (G): CA 45.249 45.249 44.993 0.256 RESID 100 (G): H 8.467 8.467 8.077 0.390 RESID 101 (V): N 119.763 119.763 122.436 -2.673 RESID 101 (V): HA 3.944 3.944 3.896 0.048 RESID 101 (V): C 177.290 177.290 177.691 -0.401 RESID 101 (V): CA 65.721 65.721 64.629 1.092 RESID 101 (V): CB 32.001 32.001 32.026 -0.025 RESID 101 (V): H 8.180 8.180 8.297 -0.117 RESID 102 (K): N 121.994 121.994 121.411 0.583 RESID 102 (K): HA 4.018 4.018 3.985 0.033 RESID 102 (K): C 178.292 178.292 177.951 0.341 RESID 102 (K): CA 59.780 59.780 60.184 -0.404 RESID 102 (K): CB 32.459 32.459 32.016 0.443 RESID 102 (K): H 8.371 8.371 8.379 -0.008 RESID 103 (E): N 119.064 119.064 117.683 1.381 RESID 103 (E): HA 4.243 4.243 4.329 -0.086 RESID 103 (E): C 179.983 179.983 178.967 1.016 RESID 103 (E): CA 59.947 59.947 58.844 1.103 RESID 103 (E): CB 29.194 29.194 28.417 0.777 RESID 103 (E): H 8.311 8.311 8.627 -0.316 RESID 104 (L): N 121.269 121.269 122.134 -0.865 RESID 104 (L): HA 4.340 4.340 4.155 0.185 RESID 104 (L): C 179.074 179.074 178.610 0.464 RESID 104 (L): CA 58.346 58.346 57.554 0.792 RESID 104 (L): CB 42.350 42.350 41.390 0.960 RESID 104 (L): H 8.314 8.314 7.516 0.798 RESID 105 (R): N 120.637 120.637 119.397 1.240 RESID 105 (R): HA 4.029 4.029 4.028 0.001 RESID 105 (R): C 178.887 178.887 178.408 0.479 RESID 105 (R): CA 59.688 59.688 59.535 0.153 RESID 105 (R): CB 29.392 29.392 30.143 -0.751 RESID 105 (R): H 8.702 8.702 8.546 0.156 RESID 106 (D): N 120.040 120.040 120.043 -0.003 RESID 106 (D): HA 4.444 4.444 4.454 -0.010 RESID 106 (D): C 178.650 178.650 178.188 0.462 RESID 106 (D): CA 57.486 57.486 57.226 0.260 RESID 106 (D): CB 40.150 40.150 40.262 -0.112 RESID 106 (D): H 8.085 8.085 7.750 0.335 RESID 107 (A): N 122.925 122.925 122.240 0.685 RESID 107 (A): HA 4.127 4.127 4.174 -0.047 RESID 107 (A): C 178.387 178.387 179.321 -0.934 RESID 107 (A): CA 54.965 54.965 54.921 0.044 RESID 107 (A): CB 18.229 18.229 18.526 -0.297 RESID 107 (A): H 7.962 7.962 7.627 0.335 RESID 108 (F): N 118.738 118.738 119.641 -0.903 RESID 108 (F): HA 3.089 3.089 3.568 -0.479 RESID 108 (F): C 176.894 176.894 177.137 -0.243 RESID 108 (F): CA 61.300 61.300 61.484 -0.184 RESID 108 (F): CB 39.520 39.520 38.807 0.713 RESID 108 (F): H 8.392 8.392 7.485 0.907 RESID 109 (R): N 115.762 115.762 119.374 -3.612 RESID 109 (R): HA 3.984 3.984 3.889 0.095 RESID 109 (R): C 178.317 178.317 177.882 0.435 RESID 109 (R): CA 58.870 58.870 58.759 0.111 RESID 109 (R): CB 30.081 30.081 29.887 0.194 RESID 109 (R): H 7.748 7.748 7.843 -0.095 RESID 110 (E): N 117.304 117.304 119.077 -1.773 RESID 110 (E): HA 3.964 3.964 3.898 0.066 RESID 110 (E): C 178.128 178.128 178.954 -0.826 RESID 110 (E): CA 58.373 58.373 59.247 -0.874 RESID 110 (E): CB 29.297 29.297 28.896 0.401 RESID 110 (E): H 7.437 7.437 7.474 -0.037 RESID 111 (F): N 116.764 116.764 116.444 0.320 RESID 111 (F): HA 4.518 4.518 4.221 0.297 RESID 111 (F): C 176.554 176.554 177.959 -1.405 RESID 111 (F): CA 58.031 58.031 61.403 -3.372 RESID 111 (F): CB 39.258 39.258 39.108 0.150 RESID 111 (F): H 7.577 7.577 7.532 0.045 RESID 112 (D): N 118.644 118.644 118.086 0.558 RESID 112 (D): HA 4.565 4.565 4.723 -0.158 RESID 112 (D): C 176.980 176.980 176.313 0.667 RESID 112 (D): CA 52.316 52.316 53.069 -0.752 RESID 112 (D): CB 39.066 39.066 38.977 0.089 RESID 112 (D): H 7.519 7.519 8.023 -0.504 RESID 113 (T): N 118.287 118.287 114.758 3.529 RESID 113 (T): HA 4.016 4.016 4.043 -0.027 RESID 113 (T): C 176.393 176.393 175.780 0.613 RESID 113 (T): CA 65.145 65.145 65.271 -0.126 RESID 113 (T): CB 68.837 68.837 69.059 -0.222 RESID 113 (T): H 7.909 7.909 7.947 -0.038 RESID 114 (N): N 115.932 115.932 117.596 -1.664 RESID 114 (N): HA 4.873 4.873 4.570 0.303 RESID 114 (N): C 176.650 176.650 175.960 0.690 RESID 114 (N): CA 51.994 51.994 54.481 -2.487 RESID 114 (N): CB 37.379 37.379 38.451 -1.072 RESID 114 (N): H 8.077 8.077 8.455 -0.378 RESID 115 (G): N 109.332 109.332 107.935 1.397 RESID 115 (G): C 174.800 174.800 173.424 1.376 RESID 115 (G): CA 47.476 47.476 44.715 2.760 RESID 115 (G): H 7.699 7.699 7.855 -0.156 RESID 116 (D): N 118.900 118.900 120.330 -1.430 RESID 116 (D): HA 4.571 4.571 4.322 0.249 RESID 116 (D): C 177.569 177.569 176.918 0.651 RESID 116 (D): CA 53.370 53.370 55.642 -2.272 RESID 116 (D): CB 40.430 40.430 39.901 0.529 RESID 116 (D): H 8.023 8.023 8.718 -0.695 RESID 117 (G): N 112.570 112.570 107.900 4.670 RESID 117 (G): C 173.200 173.200 173.256 -0.056 RESID 117 (G): CA 45.638 45.638 45.881 -0.243 RESID 117 (G): H 10.370 10.370 8.250 2.120 RESID 118 (E): N 117.446 117.446 116.533 0.913 RESID 118 (E): HA 4.920 4.920 5.302 -0.382 RESID 118 (E): C 174.368 174.368 174.819 -0.451 RESID 118 (E): CA 54.009 54.009 53.739 0.270 RESID 118 (E): CB 33.717 33.717 33.418 0.299 RESID 118 (E): H 7.912 7.912 7.793 0.119 RESID 119 (I): N 126.916 126.916 122.278 4.638 RESID 119 (I): HA 4.955 4.955 4.720 0.235 RESID 119 (I): C 175.569 175.569 175.533 0.036 RESID 119 (I): CA 59.779 59.779 60.495 -0.716 RESID 119 (I): CB 37.986 37.986 40.039 -2.053 RESID 119 (I): H 9.396 9.396 8.153 1.243 RESID 120 (S): N 124.347 124.347 120.915 3.432 RESID 120 (S): HA 4.880 4.880 4.897 -0.017 RESID 120 (S): C 175.616 175.616 176.029 -0.413 RESID 120 (S): CA 56.953 56.953 56.913 0.039 RESID 120 (S): CB 65.788 65.788 64.779 1.009 RESID 120 (S): H 9.274 9.274 9.153 0.121 RESID 121 (T): N 114.110 114.110 113.112 0.998 RESID 121 (T): HA 3.843 3.843 4.148 -0.305 RESID 121 (T): CA 66.940 66.940 65.653 1.288 RESID 121 (T): CB 67.965 67.965 68.576 -0.611 RESID 121 (T): H 8.793 8.793 8.765 0.028 RESID 122 (S): HA 4.242 4.242 4.405 -0.163 RESID 122 (S): C 177.216 177.216 176.558 0.658 RESID 122 (S): CA 62.340 62.340 60.914 1.426 RESID 122 (S): CB 62.340 62.340 63.045 -0.705 RESID 123 (E): N 123.363 123.363 123.023 0.340 RESID 123 (E): HA 4.231 4.231 4.154 0.077 RESID 123 (E): C 180.458 180.458 178.678 1.780 RESID 123 (E): CA 58.708 58.708 58.992 -0.284 RESID 123 (E): CB 29.512 29.512 29.674 -0.162 RESID 123 (E): H 7.752 7.752 8.128 -0.376 RESID 124 (L): N 122.468 122.468 120.056 2.412 RESID 124 (L): HA 3.988 3.988 4.119 -0.131 RESID 124 (L): C 177.807 177.807 178.608 -0.801 RESID 124 (L): CA 57.972 57.972 57.656 0.317 RESID 124 (L): CB 41.353 41.353 42.041 -0.688 RESID 124 (L): H 8.815 8.815 7.691 1.124 RESID 125 (R): N 119.165 119.165 118.776 0.389 RESID 125 (R): HA 3.696 3.696 3.938 -0.242 RESID 125 (R): C 178.343 178.343 177.978 0.365 RESID 125 (R): CA 60.485 60.485 59.673 0.812 RESID 125 (R): CB 30.323 30.323 29.739 0.584 RESID 125 (R): H 8.340 8.340 7.714 0.626 RESID 126 (E): N 117.125 117.125 118.666 -1.541 RESID 126 (E): HA 4.179 4.179 4.116 0.063 RESID 126 (E): C 178.776 178.776 178.096 0.680 RESID 126 (E): CA 58.707 58.707 59.101 -0.394 RESID 126 (E): CB 29.607 29.607 29.516 0.091 RESID 126 (E): H 7.675 7.675 8.117 -0.442 RESID 127 (A): N 121.671 121.671 121.770 -0.099 RESID 127 (A): HA 3.870 3.870 4.232 -0.362 RESID 127 (A): C 180.006 180.006 179.819 0.187 RESID 127 (A): CA 54.967 54.967 54.665 0.302 RESID 127 (A): CB 17.785 17.785 18.635 -0.850 RESID 127 (A): H 7.900 7.900 7.276 0.624 RESID 128 (M): N 115.083 115.083 119.080 -3.997 RESID 128 (M): HA 4.211 4.211 4.186 0.025 RESID 128 (M): C 178.160 178.160 178.413 -0.253 RESID 128 (M): CA 57.670 57.670 58.041 -0.371 RESID 128 (M): CB 31.930 31.930 31.595 0.335 RESID 128 (M): H 8.353 8.353 8.185 0.168 RESID 129 (R): N 119.493 119.493 119.704 -0.211 RESID 129 (R): HA 3.747 3.747 3.964 -0.217 RESID 129 (R): CA 59.320 59.320 60.192 -0.872 RESID 129 (R): CB 29.812 29.812 30.102 -0.290 RESID 129 (R): H 7.904 7.904 7.892 0.012 RESID 130 (K): HA 4.073 4.073 4.055 0.018 RESID 130 (K): C 178.421 178.421 179.285 -0.864 RESID 130 (K): CA 59.130 59.130 59.159 -0.029 RESID 130 (K): CB 32.670 32.670 32.192 0.478 RESID 131 (L): N 118.200 118.200 120.150 -1.950 RESID 131 (L): HA 4.246 4.246 4.054 0.192 RESID 131 (L): C 178.363 178.363 178.929 -0.566 RESID 131 (L): CA 57.177 57.177 57.821 -0.644 RESID 131 (L): CB 43.352 43.352 42.106 1.246 RESID 131 (L): H 8.059 8.059 8.065 -0.006 RESID 132 (L): N 115.873 115.873 116.802 -0.929 RESID 132 (L): HA 4.416 4.416 4.267 0.149 RESID 132 (L): C 178.404 178.404 178.104 0.300 RESID 132 (L): CA 55.369 55.369 56.024 -0.655 RESID 132 (L): CB 42.900 42.900 42.955 -0.055 RESID 132 (L): H 8.292 8.292 8.319 -0.027 RESID 133 (G): N 107.097 107.097 105.178 1.919 RESID 133 (G): CA 46.107 46.107 45.154 0.953 RESID 133 (G): H 7.672 7.672 8.391 -0.719 RESID 135 (Q): HA 4.326 4.326 4.476 -0.150 RESID 135 (Q): C 175.917 175.917 176.330 -0.413 RESID 135 (Q): CA 56.390 56.390 55.137 1.253 RESID 135 (Q): CB 29.390 29.390 30.939 -1.548 RESID 136 (V): N 119.530 119.530 124.921 -5.391 RESID 136 (V): HA 4.250 4.250 3.855 0.395 RESID 136 (V): C 175.832 175.832 176.945 -1.113 RESID 136 (V): CA 61.833 61.833 64.152 -2.319 RESID 136 (V): CB 33.037 33.037 31.736 1.301 RESID 136 (V): H 7.878 7.878 8.793 -0.915 RESID 137 (G): N 112.040 112.040 103.549 8.491 RESID 137 (G): CA 45.086 45.086 44.648 0.438 RESID 137 (G): H 8.736 8.736 7.927 0.809 RESID 141 (I): HA 3.765 3.765 3.778 -0.013 RESID 141 (I): C 176.974 176.974 176.869 0.105 RESID 141 (I): CA 63.180 63.180 63.706 -0.526 RESID 141 (I): CB 36.740 36.740 37.837 -1.097 RESID 142 (E): N 118.989 118.989 118.254 0.735 RESID 142 (E): HA 3.955 3.955 4.007 -0.052 RESID 142 (E): C 179.211 179.211 178.673 0.538 RESID 142 (E): CA 59.384 59.384 59.383 0.001 RESID 142 (E): CB 29.116 29.116 28.374 0.742 RESID 142 (E): H 8.067 8.067 8.948 -0.881 RESID 143 (E): N 117.954 117.954 118.451 -0.497 RESID 143 (E): HA 4.045 4.045 4.269 -0.224 RESID 143 (E): C 178.455 178.455 178.668 -0.213 RESID 143 (E): CA 59.228 59.228 57.938 1.290 RESID 143 (E): CB 29.628 29.628 30.144 -0.516 RESID 143 (E): H 7.633 7.633 7.619 0.014 RESID 144 (I): N 119.581 119.581 121.491 -1.910 RESID 144 (I): HA 3.805 3.805 3.774 0.031 RESID 144 (I): C 178.092 178.092 178.206 -0.114 RESID 144 (I): CA 64.947 64.947 64.879 0.068 RESID 144 (I): CB 38.457 38.457 38.096 0.361 RESID 144 (I): H 7.598 7.598 7.848 -0.250 RESID 145 (I): N 116.702 116.702 120.404 -3.702 RESID 145 (I): HA 3.700 3.700 3.628 0.072 RESID 145 (I): C 177.184 177.184 176.849 0.335 RESID 145 (I): CA 64.377 64.377 63.846 0.531 RESID 145 (I): CB 37.478 37.478 37.789 -0.311 RESID 145 (I): H 8.035 8.035 8.039 -0.004 RESID 146 (R): N 118.923 118.923 118.462 0.461 RESID 146 (R): HA 4.091 4.091 3.997 0.094 RESID 146 (R): C 177.768 177.768 177.170 0.598 RESID 146 (R): CA 59.241 59.241 59.793 -0.552 RESID 146 (R): CB 30.132 30.132 29.557 0.575 RESID 146 (R): H 7.554 7.554 7.896 -0.342 RESID 147 (D): N 116.963 116.963 117.593 -0.630 RESID 147 (D): HA 4.580 4.580 4.449 0.131 RESID 147 (D): C 177.272 177.272 178.149 -0.877 RESID 147 (D): CA 55.858 55.858 56.755 -0.897 RESID 147 (D): CB 41.799 41.799 40.559 1.240 RESID 147 (D): H 7.653 7.653 7.459 0.194 RESID 148 (V): N 113.980 113.980 117.470 -3.490 RESID 148 (V): HA 4.134 4.134 3.877 0.257 RESID 148 (V): C 176.607 176.607 177.375 -0.768 RESID 148 (V): CA 63.064 63.064 64.277 -1.213 RESID 148 (V): CB 32.842 32.842 32.459 0.383 RESID 148 (V): H 7.725 7.725 7.585 0.140 RESID 149 (D): N 119.370 119.370 121.067 -1.697 RESID 149 (D): HA 4.737 4.737 4.806 -0.069 RESID 149 (D): C 176.889 176.889 176.503 0.386 RESID 149 (D): CA 52.729 52.729 53.149 -0.420 RESID 149 (D): CB 39.201 39.201 39.299 -0.098 RESID 149 (D): H 7.964 7.964 8.595 -0.631 RESID 150 (L): N 126.597 126.597 121.259 5.338 RESID 150 (L): HA 4.127 4.127 4.416 -0.289 RESID 150 (L): C 178.431 178.431 177.220 1.211 RESID 150 (L): CA 57.443 57.443 55.458 1.985 RESID 150 (L): CB 42.547 42.547 41.651 0.896 RESID 150 (L): H 7.857 7.857 8.220 -0.363 RESID 151 (N): N 112.525 112.525 117.490 -4.965 RESID 151 (N): HA 4.856 4.856 4.783 0.073 RESID 151 (N): C 176.665 176.665 176.064 0.601 RESID 151 (N): CA 51.684 51.684 53.252 -1.568 RESID 151 (N): CB 37.338 37.338 38.947 -1.609 RESID 151 (N): H 8.015 8.015 8.178 -0.163 RESID 152 (G): N 108.895 108.895 107.953 0.942 RESID 152 (G): C 174.818 174.818 174.959 -0.141 RESID 152 (G): CA 47.652 47.652 46.340 1.312 RESID 152 (G): H 7.623 7.623 7.923 -0.300 RESID 153 (D): N 118.899 118.899 119.755 -0.856 RESID 153 (D): HA 4.569 4.569 4.467 0.102 RESID 153 (D): C 177.770 177.770 177.214 0.556 RESID 153 (D): CA 53.422 53.422 53.997 -0.575 RESID 153 (D): CB 40.612 40.612 40.083 0.529 RESID 153 (D): H 8.025 8.025 8.068 -0.043 RESID 154 (G): N 112.922 112.922 108.978 3.944 RESID 154 (G): C 173.426 173.426 173.378 0.048 RESID 154 (G): CA 45.831 45.831 45.188 0.643 RESID 154 (G): H 10.378 10.378 8.803 1.575 RESID 155 (R): N 118.172 118.172 117.776 0.396 RESID 155 (R): HA 4.915 4.915 5.021 -0.106 RESID 155 (R): C 174.500 174.500 174.755 -0.255 RESID 155 (R): CA 53.847 53.847 54.558 -0.711 RESID 155 (R): CB 33.020 33.020 35.084 -2.064 RESID 155 (R): H 8.050 8.050 8.241 -0.191 RESID 156 (V): N 126.397 126.397 120.946 5.451 RESID 156 (V): HA 5.107 5.107 4.773 0.334 RESID 156 (V): C 175.615 175.615 175.328 0.287 RESID 156 (V): CA 61.303 61.303 60.921 0.382 RESID 156 (V): CB 32.915 32.915 33.713 -0.798 RESID 156 (V): H 9.407 9.407 8.159 1.248 RESID 157 (D): N 127.907 127.907 127.086 0.821 RESID 157 (D): HA 5.174 5.174 5.126 0.048 RESID 157 (D): C 176.218 176.218 176.824 -0.606 RESID 157 (D): CA 52.653 52.653 52.468 0.185 RESID 157 (D): CB 41.905 41.905 41.879 0.026 RESID 157 (D): H 8.805 8.805 8.114 0.691 RESID 158 (F): N 118.693 118.693 120.296 -1.603 RESID 158 (F): HA 3.730 3.730 3.735 -0.005 RESID 158 (F): C 176.547 176.547 176.926 -0.379 RESID 158 (F): CA 62.579 62.579 62.297 0.282 RESID 158 (F): CB 38.636 38.636 39.601 -0.965 RESID 158 (F): H 8.836 8.836 8.761 0.075 RESID 159 (E): N 117.881 117.881 118.533 -0.652 RESID 159 (E): HA 3.760 3.760 4.092 -0.332 RESID 159 (E): C 180.429 180.429 178.766 1.663 RESID 159 (E): CA 60.258 60.258 60.044 0.214 RESID 159 (E): CB 28.882 28.882 29.192 -0.309 RESID 159 (E): H 8.159 8.159 8.498 -0.339 RESID 160 (E): N 120.813 120.813 120.029 0.784 RESID 160 (E): HA 4.042 4.042 4.058 -0.016 RESID 160 (E): C 179.544 179.544 178.608 0.936 RESID 160 (E): CA 58.867 58.867 59.021 -0.154 RESID 160 (E): CB 29.685 29.685 29.659 0.026 RESID 160 (E): H 8.583 8.583 9.391 -0.808 RESID 161 (F): N 123.389 123.389 120.378 3.011 RESID 161 (F): HA 4.035 4.035 4.136 -0.101 RESID 161 (F): C 176.432 176.432 177.197 -0.765 RESID 161 (F): CA 61.384 61.384 61.350 0.034 RESID 161 (F): CB 39.650 39.650 39.121 0.529 RESID 161 (F): H 8.835 8.835 7.719 1.116 RESID 162 (V): N 119.378 119.378 118.793 0.585 RESID 162 (V): HA 3.034 3.034 3.610 -0.576 RESID 162 (V): C 179.125 179.125 178.293 0.832 RESID 162 (V): CA 66.924 66.924 66.720 0.204 RESID 162 (V): CB 31.415 31.415 31.182 0.233 RESID 162 (V): H 8.474 8.474 7.598 0.876 RESID 163 (R): N 119.505 119.505 119.083 0.422 RESID 163 (R): HA 3.974 3.974 3.991 -0.017 RESID 163 (R): C 178.602 178.602 178.438 0.164 RESID 163 (R): CA 59.250 59.250 59.156 0.094 RESID 163 (R): CB 29.451 29.451 29.970 -0.519 RESID 163 (R): H 7.513 7.513 7.744 -0.231 RESID 164 (M): N 119.076 119.076 118.939 0.137 RESID 164 (M): HA 4.015 4.015 4.082 -0.067 RESID 164 (M): C 177.036 177.036 177.168 -0.132 RESID 164 (M): CA 58.674 58.674 57.592 1.082 RESID 164 (M): CB 32.734 32.734 32.204 0.530 RESID 164 (M): H 7.735 7.735 7.962 -0.227 RESID 165 (M): N 114.128 114.128 116.716 -2.588 RESID 165 (M): HA 4.418 4.418 4.173 0.245 RESID 165 (M): C 176.607 176.607 176.582 0.025 RESID 165 (M): CA 54.799 54.799 56.518 -1.719 RESID 165 (M): CB 32.119 32.119 32.678 -0.559 RESID 165 (M): H 7.482 7.482 7.364 0.118 RESID 166 (S): N 114.238 114.238 113.997 0.241 RESID 166 (S): HA 4.590 4.590 4.392 0.198 RESID 166 (S): C 173.167 173.167 173.665 -0.498 RESID 166 (S): CA 58.521 58.521 58.661 -0.140 RESID 166 (S): CB 64.174 64.174 63.967 0.207 RESID 166 (S): H 7.530 7.530 7.632 -0.102 N HA C CA CB H RESID 100 (G): 0.720 ----- -0.263 0.256 ----- 0.390 RESID 101 (V): -2.673 0.048 -0.401 1.092 -0.025 -0.117 RESID 102 (K): 0.583 0.033 0.341 -0.404 0.443 -0.008 RESID 103 (E): 1.381 -0.086 1.016 1.103 0.777 -0.316 RESID 104 (L): -0.865 0.185 0.464 0.792 0.960 0.798 RESID 105 (R): 1.240 0.001 0.479 0.153 -0.751 0.156 RESID 106 (D): -0.003 -0.010 0.462 0.260 -0.112 0.335 RESID 107 (A): 0.685 -0.047 -0.934 0.044 -0.297 0.335 RESID 108 (F): -0.903 -0.479 -0.243 -0.184 0.713 0.907 RESID 109 (R): -3.612 0.095 0.435 0.111 0.194 -0.095 RESID 110 (E): -1.773 0.066 -0.826 -0.874 0.401 -0.037 RESID 111 (F): 0.320 0.297 -1.405 -3.372 0.150 0.045 RESID 112 (D): 0.558 -0.158 0.667 -0.752 0.089 -0.504 RESID 113 (T): 3.529 -0.027 0.613 -0.126 -0.222 -0.038 RESID 114 (N): -1.664 0.303 0.690 -2.487 -1.072 -0.378 RESID 115 (G): 1.397 ----- 1.376 2.760 ----- -0.156 RESID 116 (D): -1.430 0.249 0.651 -2.272 0.529 -0.695 RESID 117 (G): 4.670 ----- -0.056 -0.243 ----- 2.120 RESID 118 (E): 0.913 -0.382 -0.451 0.270 0.299 0.119 RESID 119 (I): 4.638 0.235 0.036 -0.716 -2.053 1.243 RESID 120 (S): 3.432 -0.017 -0.413 0.039 1.009 0.121 RESID 121 (T): 0.998 -0.305 ----- 1.288 -0.611 0.028 RESID 122 (S): ----- -0.163 0.658 1.426 -0.705 ----- RESID 123 (E): 0.340 0.077 1.780 -0.284 -0.162 -0.376 RESID 124 (L): 2.412 -0.131 -0.801 0.317 -0.688 1.124 RESID 125 (R): 0.389 -0.242 0.365 0.812 0.584 0.626 RESID 126 (E): -1.541 0.063 0.680 -0.394 0.091 -0.442 RESID 127 (A): -0.099 -0.362 0.187 0.302 -0.850 0.624 RESID 128 (M): -3.997 0.025 -0.253 -0.371 0.335 0.168 RESID 129 (R): -0.211 -0.217 ----- -0.872 -0.290 0.012 RESID 130 (K): ----- 0.018 -0.864 -0.029 0.478 ----- RESID 131 (L): -1.950 0.192 -0.566 -0.644 1.246 -0.006 RESID 132 (L): -0.929 0.149 0.300 -0.655 -0.055 -0.027 RESID 133 (G): 1.919 ----- ----- 0.953 ----- -0.719 RESID 135 (Q): ----- -0.150 -0.413 1.253 -1.548 ----- RESID 136 (V): -5.391 0.395 -1.113 -2.319 1.301 -0.915 RESID 137 (G): 8.491 ----- ----- 0.438 ----- 0.809 RESID 141 (I): ----- -0.013 0.105 -0.526 -1.097 ----- RESID 142 (E): 0.735 -0.052 0.538 0.001 0.742 -0.881 RESID 143 (E): -0.497 -0.224 -0.213 1.290 -0.516 0.014 RESID 144 (I): -1.910 0.031 -0.114 0.068 0.361 -0.250 RESID 145 (I): -3.702 0.072 0.335 0.531 -0.311 -0.004 RESID 146 (R): 0.461 0.094 0.598 -0.552 0.575 -0.342 RESID 147 (D): -0.630 0.131 -0.877 -0.897 1.240 0.194 RESID 148 (V): -3.490 0.257 -0.768 -1.213 0.383 0.140 RESID 149 (D): -1.697 -0.069 0.386 -0.420 -0.098 -0.631 RESID 150 (L): 5.338 -0.289 1.211 1.985 0.896 -0.363 RESID 151 (N): -4.965 0.073 0.601 -1.568 -1.609 -0.163 RESID 152 (G): 0.942 ----- -0.141 1.312 ----- -0.300 RESID 153 (D): -0.856 0.102 0.556 -0.575 0.529 -0.043 RESID 154 (G): 3.944 ----- 0.048 0.643 ----- 1.575 RESID 155 (R): 0.396 -0.106 -0.255 -0.711 -2.064 -0.191 RESID 156 (V): 5.451 0.334 0.287 0.382 -0.798 1.248 RESID 157 (D): 0.821 0.048 -0.606 0.185 0.026 0.691 RESID 158 (F): -1.603 -0.005 -0.379 0.282 -0.965 0.075 RESID 159 (E): -0.652 -0.332 1.663 0.214 -0.309 -0.339 RESID 160 (E): 0.784 -0.016 0.936 -0.154 0.026 -0.808 RESID 161 (F): 3.011 -0.101 -0.765 0.034 0.529 1.116 RESID 162 (V): 0.585 -0.576 0.832 0.204 0.233 0.876 RESID 163 (R): 0.422 -0.017 0.164 0.094 -0.519 -0.231 RESID 164 (M): 0.137 -0.067 -0.132 1.082 0.530 -0.227 RESID 165 (M): -2.588 0.245 0.025 -1.719 -0.559 0.118 RESID 166 (S): 0.241 0.198 -0.498 -0.140 0.207 -0.102 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 60 Average Difference: -0.165 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 71 Average Difference: -0.032 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.688 ppm Count: 60 Average Difference: -0.109 +/- 0.685 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 64 Average Difference: 0.053 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.777 ppm Count: 57 Average Difference: 0.026 +/- 0.783 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 60 Average Difference: -0.098 +/- 0.612 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 121.379 -0.144 RESID 99 (I): HA 4.164 4.164 4.384 -0.220 RESID 99 (I): C 175.982 175.982 176.590 -0.608 RESID 99 (I): CA 61.700 61.700 61.057 0.643 RESID 99 (I): CB 38.572 38.572 38.016 0.556 RESID 99 (I): H 8.045 8.045 7.939 0.106 RESID 100 (G): N 112.837 112.837 114.668 -1.831 RESID 100 (G): C 174.458 174.458 174.729 -0.271 RESID 100 (G): CA 45.249 45.249 44.955 0.294 RESID 100 (G): H 8.467 8.467 8.364 0.103 RESID 101 (V): N 119.763 119.763 120.938 -1.175 RESID 101 (V): HA 3.944 3.944 3.954 -0.010 RESID 101 (V): C 177.290 177.290 177.688 -0.398 RESID 101 (V): CA 65.721 65.721 65.085 0.636 RESID 101 (V): CB 32.001 32.001 31.631 0.370 RESID 101 (V): H 8.180 8.180 8.468 -0.288 RESID 102 (K): N 121.994 121.994 120.809 1.185 RESID 102 (K): HA 4.018 4.018 3.863 0.155 RESID 102 (K): C 178.292 178.292 178.700 -0.408 RESID 102 (K): CA 59.780 59.780 59.299 0.481 RESID 102 (K): CB 32.459 32.459 31.480 0.979 RESID 102 (K): H 8.371 8.371 8.253 0.118 RESID 103 (E): N 119.064 119.064 117.898 1.166 RESID 103 (E): HA 4.243 4.243 4.205 0.038 RESID 103 (E): C 179.983 179.983 178.351 1.632 RESID 103 (E): CA 59.947 59.947 58.803 1.143 RESID 103 (E): CB 29.194 29.194 29.542 -0.348 RESID 103 (E): H 8.311 8.311 8.031 0.280 RESID 104 (L): N 121.269 121.269 119.639 1.630 RESID 104 (L): HA 4.340 4.340 4.539 -0.199 RESID 104 (L): C 179.074 179.074 178.685 0.389 RESID 104 (L): CA 58.346 58.346 56.501 1.845 RESID 104 (L): CB 42.350 42.350 42.252 0.098 RESID 104 (L): H 8.314 8.314 8.045 0.269 RESID 105 (R): N 120.637 120.637 120.912 -0.275 RESID 105 (R): HA 4.029 4.029 4.357 -0.328 RESID 105 (R): C 178.887 178.887 178.052 0.835 RESID 105 (R): CA 59.688 59.688 59.620 0.069 RESID 105 (R): CB 29.392 29.392 30.164 -0.772 RESID 105 (R): H 8.702 8.702 8.912 -0.210 RESID 106 (D): N 120.040 120.040 119.352 0.688 RESID 106 (D): HA 4.444 4.444 4.387 0.057 RESID 106 (D): C 178.650 178.650 177.736 0.914 RESID 106 (D): CA 57.486 57.486 57.198 0.288 RESID 106 (D): CB 40.150 40.150 39.617 0.533 RESID 106 (D): H 8.085 8.085 8.590 -0.505 RESID 107 (A): N 122.925 122.925 121.646 1.279 RESID 107 (A): HA 4.127 4.127 4.032 0.095 RESID 107 (A): C 178.387 178.387 179.322 -0.935 RESID 107 (A): CA 54.965 54.965 54.642 0.323 RESID 107 (A): CB 18.229 18.229 18.517 -0.288 RESID 107 (A): H 7.962 7.962 7.625 0.337 RESID 108 (F): N 118.738 118.738 119.548 -0.810 RESID 108 (F): HA 3.089 3.089 3.583 -0.494 RESID 108 (F): C 176.894 176.894 176.877 0.017 RESID 108 (F): CA 61.300 61.300 60.488 0.812 RESID 108 (F): CB 39.520 39.520 39.020 0.500 RESID 108 (F): H 8.392 8.392 7.472 0.920 RESID 109 (R): N 115.762 115.762 119.491 -3.729 RESID 109 (R): HA 3.984 3.984 3.709 0.275 RESID 109 (R): C 178.317 178.317 177.693 0.624 RESID 109 (R): CA 58.870 58.870 59.239 -0.369 RESID 109 (R): CB 30.081 30.081 30.162 -0.081 RESID 109 (R): H 7.748 7.748 7.818 -0.070 RESID 110 (E): N 117.304 117.304 116.994 0.310 RESID 110 (E): HA 3.964 3.964 3.857 0.107 RESID 110 (E): C 178.128 178.128 179.168 -1.040 RESID 110 (E): CA 58.373 58.373 58.869 -0.496 RESID 110 (E): CB 29.297 29.297 29.052 0.245 RESID 110 (E): H 7.437 7.437 7.472 -0.035 RESID 111 (F): N 116.764 116.764 117.512 -0.748 RESID 111 (F): HA 4.518 4.518 4.203 0.315 RESID 111 (F): C 176.554 176.554 177.483 -0.929 RESID 111 (F): CA 58.031 58.031 60.342 -2.311 RESID 111 (F): CB 39.258 39.258 38.687 0.571 RESID 111 (F): H 7.577 7.577 7.055 0.522 RESID 112 (D): N 118.644 118.644 119.680 -1.036 RESID 112 (D): HA 4.565 4.565 4.834 -0.269 RESID 112 (D): C 176.980 176.980 176.769 0.211 RESID 112 (D): CA 52.316 52.316 54.347 -2.031 RESID 112 (D): CB 39.066 39.066 38.427 0.639 RESID 112 (D): H 7.519 7.519 7.658 -0.139 RESID 113 (T): N 118.287 118.287 115.832 2.455 RESID 113 (T): HA 4.016 4.016 3.949 0.067 RESID 113 (T): C 176.393 176.393 175.863 0.530 RESID 113 (T): CA 65.145 65.145 65.596 -0.451 RESID 113 (T): CB 68.837 68.837 68.960 -0.123 RESID 113 (T): H 7.909 7.909 8.333 -0.424 RESID 114 (N): N 115.932 115.932 119.846 -3.914 RESID 114 (N): HA 4.873 4.873 4.545 0.328 RESID 114 (N): C 176.650 176.650 176.196 0.454 RESID 114 (N): CA 51.994 51.994 54.870 -2.876 RESID 114 (N): CB 37.379 37.379 38.398 -1.019 RESID 114 (N): H 8.077 8.077 8.429 -0.352 RESID 115 (G): N 109.332 109.332 105.713 3.619 RESID 115 (G): C 174.800 174.800 174.803 -0.003 RESID 115 (G): CA 47.476 47.476 45.413 2.063 RESID 115 (G): H 7.699 7.699 8.327 -0.628 RESID 116 (D): N 118.900 118.900 120.522 -1.622 RESID 116 (D): HA 4.571 4.571 4.490 0.081 RESID 116 (D): C 177.569 177.569 177.815 -0.246 RESID 116 (D): CA 53.370 53.370 54.338 -0.968 RESID 116 (D): CB 40.430 40.430 40.136 0.294 RESID 116 (D): H 8.023 8.023 8.129 -0.106 RESID 117 (G): N 112.570 112.570 107.334 5.236 RESID 117 (G): C 173.200 173.200 173.420 -0.220 RESID 117 (G): CA 45.638 45.638 44.922 0.716 RESID 117 (G): H 10.370 10.370 8.198 2.172 RESID 118 (E): N 117.446 117.446 118.432 -0.986 RESID 118 (E): HA 4.920 4.920 5.004 -0.084 RESID 118 (E): C 174.368 174.368 175.041 -0.673 RESID 118 (E): CA 54.009 54.009 54.657 -0.648 RESID 118 (E): CB 33.717 33.717 34.304 -0.587 RESID 118 (E): H 7.912 7.912 8.474 -0.562 RESID 119 (I): N 126.916 126.916 121.847 5.069 RESID 119 (I): HA 4.955 4.955 4.798 0.157 RESID 119 (I): C 175.569 175.569 175.650 -0.081 RESID 119 (I): CA 59.779 59.779 60.331 -0.552 RESID 119 (I): CB 37.986 37.986 38.844 -0.858 RESID 119 (I): H 9.396 9.396 8.094 1.302 RESID 120 (S): N 124.347 124.347 121.502 2.845 RESID 120 (S): HA 4.880 4.880 4.725 0.155 RESID 120 (S): C 175.616 175.616 176.102 -0.486 RESID 120 (S): CA 56.953 56.953 57.135 -0.181 RESID 120 (S): CB 65.788 65.788 65.269 0.519 RESID 120 (S): H 9.274 9.274 7.979 1.295 RESID 121 (T): N 114.110 114.110 112.789 1.321 RESID 121 (T): HA 3.843 3.843 4.161 -0.318 RESID 121 (T): CA 66.940 66.940 65.198 1.742 RESID 121 (T): CB 67.965 67.965 68.585 -0.620 RESID 121 (T): H 8.793 8.793 8.738 0.055 RESID 122 (S): HA 4.242 4.242 4.444 -0.202 RESID 122 (S): C 177.216 177.216 175.800 1.416 RESID 122 (S): CA 62.340 62.340 60.284 2.056 RESID 122 (S): CB 62.340 62.340 62.714 -0.374 RESID 123 (E): N 123.363 123.363 122.246 1.117 RESID 123 (E): HA 4.231 4.231 4.141 0.090 RESID 123 (E): C 180.458 180.458 178.046 2.412 RESID 123 (E): CA 58.708 58.708 58.246 0.462 RESID 123 (E): CB 29.512 29.512 29.595 -0.083 RESID 123 (E): H 7.752 7.752 7.575 0.177 RESID 124 (L): N 122.468 122.468 118.943 3.525 RESID 124 (L): HA 3.988 3.988 4.125 -0.137 RESID 124 (L): C 177.807 177.807 178.366 -0.559 RESID 124 (L): CA 57.972 57.972 56.644 1.328 RESID 124 (L): CB 41.353 41.353 41.703 -0.350 RESID 124 (L): H 8.815 8.815 7.257 1.558 RESID 125 (R): N 119.165 119.165 120.023 -0.858 RESID 125 (R): HA 3.696 3.696 3.909 -0.213 RESID 125 (R): C 178.343 178.343 177.892 0.451 RESID 125 (R): CA 60.485 60.485 60.268 0.217 RESID 125 (R): CB 30.323 30.323 29.835 0.488 RESID 125 (R): H 8.340 8.340 7.483 0.857 RESID 126 (E): N 117.125 117.125 117.661 -0.536 RESID 126 (E): HA 4.179 4.179 4.085 0.094 RESID 126 (E): C 178.776 178.776 178.562 0.214 RESID 126 (E): CA 58.707 58.707 59.383 -0.676 RESID 126 (E): CB 29.607 29.607 29.077 0.530 RESID 126 (E): H 7.675 7.675 8.105 -0.430 RESID 127 (A): N 121.671 121.671 122.746 -1.075 RESID 127 (A): HA 3.870 3.870 4.149 -0.279 RESID 127 (A): C 180.006 180.006 179.284 0.722 RESID 127 (A): CA 54.967 54.967 55.365 -0.398 RESID 127 (A): CB 17.785 17.785 18.402 -0.617 RESID 127 (A): H 7.900 7.900 7.405 0.495 RESID 128 (M): N 115.083 115.083 119.260 -4.177 RESID 128 (M): HA 4.211 4.211 3.953 0.258 RESID 128 (M): C 178.160 178.160 178.445 -0.285 RESID 128 (M): CA 57.670 57.670 59.708 -2.038 RESID 128 (M): CB 31.930 31.930 32.698 -0.768 RESID 128 (M): H 8.353 8.353 8.588 -0.235 RESID 129 (R): N 119.493 119.493 117.656 1.837 RESID 129 (R): HA 3.747 3.747 4.060 -0.313 RESID 129 (R): CA 59.320 59.320 58.929 0.391 RESID 129 (R): CB 29.812 29.812 30.245 -0.433 RESID 129 (R): H 7.904 7.904 7.741 0.163 RESID 130 (K): HA 4.073 4.073 4.111 -0.038 RESID 130 (K): C 178.421 178.421 178.548 -0.127 RESID 130 (K): CA 59.130 59.130 58.736 0.394 RESID 130 (K): CB 32.670 32.670 32.614 0.056 RESID 131 (L): N 118.200 118.200 119.672 -1.472 RESID 131 (L): HA 4.246 4.246 4.207 0.039 RESID 131 (L): C 178.363 178.363 177.690 0.673 RESID 131 (L): CA 57.177 57.177 56.826 0.351 RESID 131 (L): CB 43.352 43.352 42.770 0.582 RESID 131 (L): H 8.059 8.059 8.232 -0.173 RESID 132 (L): N 115.873 115.873 116.219 -0.346 RESID 132 (L): HA 4.416 4.416 3.956 0.460 RESID 132 (L): C 178.404 178.404 176.497 1.907 RESID 132 (L): CA 55.369 55.369 55.507 -0.138 RESID 132 (L): CB 42.900 42.900 41.017 1.883 RESID 132 (L): H 8.292 8.292 8.091 0.201 RESID 133 (G): N 107.097 107.097 106.805 0.292 RESID 133 (G): CA 46.107 46.107 44.595 1.512 RESID 133 (G): H 7.672 7.672 7.951 -0.279 RESID 135 (Q): HA 4.326 4.326 4.477 -0.151 RESID 135 (Q): C 175.917 175.917 174.689 1.228 RESID 135 (Q): CA 56.390 56.390 55.501 0.889 RESID 135 (Q): CB 29.390 29.390 31.008 -1.618 RESID 136 (V): N 119.530 119.530 119.371 0.159 RESID 136 (V): HA 4.250 4.250 3.805 0.445 RESID 136 (V): C 175.832 175.832 176.933 -1.101 RESID 136 (V): CA 61.833 61.833 63.405 -1.572 RESID 136 (V): CB 33.037 33.037 31.757 1.280 RESID 136 (V): H 7.878 7.878 7.935 -0.057 RESID 137 (G): N 112.040 112.040 108.189 3.851 RESID 137 (G): CA 45.086 45.086 45.850 -0.764 RESID 137 (G): H 8.736 8.736 8.598 0.138 RESID 141 (I): HA 3.765 3.765 3.815 -0.050 RESID 141 (I): C 176.974 176.974 177.116 -0.142 RESID 141 (I): CA 63.180 63.180 64.380 -1.200 RESID 141 (I): CB 36.740 36.740 38.093 -1.353 RESID 142 (E): N 118.989 118.989 116.463 2.526 RESID 142 (E): HA 3.955 3.955 4.216 -0.261 RESID 142 (E): C 179.211 179.211 177.283 1.928 RESID 142 (E): CA 59.384 59.384 58.520 0.864 RESID 142 (E): CB 29.116 29.116 28.777 0.339 RESID 142 (E): H 8.067 8.067 8.411 -0.344 RESID 143 (E): N 117.954 117.954 119.489 -1.535 RESID 143 (E): HA 4.045 4.045 4.274 -0.229 RESID 143 (E): C 178.455 178.455 177.636 0.819 RESID 143 (E): CA 59.228 59.228 57.602 1.625 RESID 143 (E): CB 29.628 29.628 30.141 -0.513 RESID 143 (E): H 7.633 7.633 7.336 0.297 RESID 144 (I): N 119.581 119.581 121.543 -1.962 RESID 144 (I): HA 3.805 3.805 3.856 -0.051 RESID 144 (I): C 178.092 178.092 177.105 0.987 RESID 144 (I): CA 64.947 64.947 64.243 0.704 RESID 144 (I): CB 38.457 38.457 38.209 0.248 RESID 144 (I): H 7.598 7.598 8.145 -0.547 RESID 145 (I): N 116.702 116.702 120.323 -3.621 RESID 145 (I): HA 3.700 3.700 3.628 0.072 RESID 145 (I): C 177.184 177.184 177.102 0.082 RESID 145 (I): CA 64.377 64.377 64.640 -0.263 RESID 145 (I): CB 37.478 37.478 37.879 -0.401 RESID 145 (I): H 8.035 8.035 7.458 0.577 RESID 146 (R): N 118.923 118.923 118.190 0.733 RESID 146 (R): HA 4.091 4.091 3.984 0.107 RESID 146 (R): C 177.768 177.768 177.070 0.698 RESID 146 (R): CA 59.241 59.241 59.591 -0.350 RESID 146 (R): CB 30.132 30.132 29.607 0.525 RESID 146 (R): H 7.554 7.554 8.221 -0.667 RESID 147 (D): N 116.963 116.963 117.910 -0.947 RESID 147 (D): HA 4.580 4.580 4.479 0.101 RESID 147 (D): C 177.272 177.272 178.109 -0.837 RESID 147 (D): CA 55.858 55.858 56.261 -0.403 RESID 147 (D): CB 41.799 41.799 40.542 1.257 RESID 147 (D): H 7.653 7.653 7.543 0.110 RESID 148 (V): N 113.980 113.980 117.296 -3.316 RESID 148 (V): HA 4.134 4.134 3.866 0.268 RESID 148 (V): C 176.607 176.607 177.271 -0.664 RESID 148 (V): CA 63.064 63.064 64.584 -1.520 RESID 148 (V): CB 32.842 32.842 32.351 0.491 RESID 148 (V): H 7.725 7.725 7.546 0.179 RESID 149 (D): N 119.370 119.370 121.435 -2.065 RESID 149 (D): HA 4.737 4.737 4.845 -0.108 RESID 149 (D): C 176.889 176.889 176.232 0.657 RESID 149 (D): CA 52.729 52.729 52.993 -0.264 RESID 149 (D): CB 39.201 39.201 39.032 0.169 RESID 149 (D): H 7.964 7.964 8.739 -0.775 RESID 150 (L): N 126.597 126.597 122.472 4.125 RESID 150 (L): HA 4.127 4.127 4.407 -0.280 RESID 150 (L): C 178.431 178.431 176.812 1.619 RESID 150 (L): CA 57.443 57.443 55.106 2.337 RESID 150 (L): CB 42.547 42.547 40.789 1.758 RESID 150 (L): H 7.857 7.857 8.265 -0.408 RESID 151 (N): N 112.525 112.525 115.902 -3.377 RESID 151 (N): HA 4.856 4.856 4.796 0.060 RESID 151 (N): C 176.665 176.665 176.105 0.560 RESID 151 (N): CA 51.684 51.684 52.884 -1.200 RESID 151 (N): CB 37.338 37.338 40.107 -2.769 RESID 151 (N): H 8.015 8.015 7.852 0.163 RESID 152 (G): N 108.895 108.895 110.899 -2.004 RESID 152 (G): C 174.818 174.818 173.400 1.418 RESID 152 (G): CA 47.652 47.652 45.609 2.043 RESID 152 (G): H 7.623 7.623 8.133 -0.510 RESID 153 (D): N 118.899 118.899 120.782 -1.883 RESID 153 (D): HA 4.569 4.569 4.638 -0.069 RESID 153 (D): C 177.770 177.770 176.889 0.881 RESID 153 (D): CA 53.422 53.422 53.975 -0.553 RESID 153 (D): CB 40.612 40.612 41.907 -1.295 RESID 153 (D): H 8.025 8.025 8.251 -0.226 RESID 154 (G): N 112.922 112.922 109.672 3.250 RESID 154 (G): C 173.426 173.426 173.256 0.170 RESID 154 (G): CA 45.831 45.831 45.362 0.469 RESID 154 (G): H 10.378 10.378 8.519 1.859 RESID 155 (R): N 118.172 118.172 116.917 1.255 RESID 155 (R): HA 4.915 4.915 5.124 -0.209 RESID 155 (R): C 174.500 174.500 174.025 0.475 RESID 155 (R): CA 53.847 53.847 54.452 -0.605 RESID 155 (R): CB 33.020 33.020 33.760 -0.740 RESID 155 (R): H 8.050 8.050 8.242 -0.192 RESID 156 (V): N 126.397 126.397 121.179 5.218 RESID 156 (V): HA 5.107 5.107 4.697 0.410 RESID 156 (V): C 175.615 175.615 175.090 0.525 RESID 156 (V): CA 61.303 61.303 61.167 0.136 RESID 156 (V): CB 32.915 32.915 33.578 -0.663 RESID 156 (V): H 9.407 9.407 8.144 1.263 RESID 157 (D): N 127.907 127.907 127.946 -0.039 RESID 157 (D): HA 5.174 5.174 5.098 0.076 RESID 157 (D): C 176.218 176.218 177.273 -1.055 RESID 157 (D): CA 52.653 52.653 53.292 -0.639 RESID 157 (D): CB 41.905 41.905 42.479 -0.574 RESID 157 (D): H 8.805 8.805 8.086 0.719 RESID 158 (F): N 118.693 118.693 120.642 -1.949 RESID 158 (F): HA 3.730 3.730 3.377 0.353 RESID 158 (F): C 176.547 176.547 176.997 -0.450 RESID 158 (F): CA 62.579 62.579 61.043 1.536 RESID 158 (F): CB 38.636 38.636 39.178 -0.542 RESID 158 (F): H 8.836 8.836 8.787 0.049 RESID 159 (E): N 117.881 117.881 119.788 -1.907 RESID 159 (E): HA 3.760 3.760 3.720 0.040 RESID 159 (E): C 180.429 180.429 178.664 1.765 RESID 159 (E): CA 60.258 60.258 59.718 0.540 RESID 159 (E): CB 28.882 28.882 28.603 0.279 RESID 159 (E): H 8.159 8.159 8.739 -0.580 RESID 160 (E): N 120.813 120.813 119.013 1.800 RESID 160 (E): HA 4.042 4.042 4.040 0.002 RESID 160 (E): C 179.544 179.544 178.713 0.831 RESID 160 (E): CA 58.867 58.867 59.170 -0.303 RESID 160 (E): CB 29.685 29.685 29.149 0.536 RESID 160 (E): H 8.583 8.583 8.442 0.141 RESID 161 (F): N 123.389 123.389 120.315 3.074 RESID 161 (F): HA 4.035 4.035 4.163 -0.128 RESID 161 (F): C 176.432 176.432 177.302 -0.870 RESID 161 (F): CA 61.384 61.384 61.467 -0.083 RESID 161 (F): CB 39.650 39.650 39.139 0.511 RESID 161 (F): H 8.835 8.835 8.162 0.673 RESID 162 (V): N 119.378 119.378 119.686 -0.308 RESID 162 (V): HA 3.034 3.034 3.345 -0.311 RESID 162 (V): C 179.125 179.125 177.309 1.816 RESID 162 (V): CA 66.924 66.924 66.598 0.326 RESID 162 (V): CB 31.415 31.415 31.024 0.391 RESID 162 (V): H 8.474 8.474 7.655 0.819 RESID 163 (R): N 119.505 119.505 119.933 -0.428 RESID 163 (R): HA 3.974 3.974 3.903 0.071 RESID 163 (R): C 178.602 178.602 177.758 0.844 RESID 163 (R): CA 59.250 59.250 59.115 0.135 RESID 163 (R): CB 29.451 29.451 30.182 -0.731 RESID 163 (R): H 7.513 7.513 7.852 -0.339 RESID 164 (M): N 119.076 119.076 116.650 2.426 RESID 164 (M): HA 4.015 4.015 4.127 -0.112 RESID 164 (M): C 177.036 177.036 177.468 -0.432 RESID 164 (M): CA 58.674 58.674 57.402 1.272 RESID 164 (M): CB 32.734 32.734 32.374 0.360 RESID 164 (M): H 7.735 7.735 7.808 -0.073 RESID 165 (M): N 114.128 114.128 117.255 -3.127 RESID 165 (M): HA 4.418 4.418 4.176 0.242 RESID 165 (M): C 176.607 176.607 176.665 -0.058 RESID 165 (M): CA 54.799 54.799 57.102 -2.303 RESID 165 (M): CB 32.119 32.119 33.377 -1.258 RESID 165 (M): H 7.482 7.482 7.210 0.272 RESID 166 (S): N 114.238 114.238 114.408 -0.170 RESID 166 (S): HA 4.590 4.590 4.416 0.174 RESID 166 (S): C 173.167 173.167 172.996 0.171 RESID 166 (S): CA 58.521 58.521 58.308 0.213 RESID 166 (S): CB 64.174 64.174 64.400 -0.226 RESID 166 (S): H 7.530 7.530 8.042 -0.512 N HA C CA CB H RESID 100 (G): -1.831 ----- -0.271 0.294 ----- 0.103 RESID 101 (V): -1.175 -0.010 -0.398 0.636 0.370 -0.288 RESID 102 (K): 1.185 0.155 -0.408 0.481 0.979 0.118 RESID 103 (E): 1.166 0.038 1.632 1.143 -0.348 0.280 RESID 104 (L): 1.630 -0.199 0.389 1.845 0.098 0.269 RESID 105 (R): -0.275 -0.328 0.835 0.069 -0.772 -0.210 RESID 106 (D): 0.688 0.057 0.914 0.288 0.533 -0.505 RESID 107 (A): 1.279 0.095 -0.935 0.323 -0.288 0.337 RESID 108 (F): -0.810 -0.494 0.017 0.812 0.500 0.920 RESID 109 (R): -3.729 0.275 0.624 -0.369 -0.081 -0.070 RESID 110 (E): 0.310 0.107 -1.040 -0.496 0.245 -0.035 RESID 111 (F): -0.748 0.315 -0.929 -2.311 0.571 0.522 RESID 112 (D): -1.036 -0.269 0.211 -2.031 0.639 -0.139 RESID 113 (T): 2.455 0.067 0.530 -0.451 -0.123 -0.424 RESID 114 (N): -3.914 0.328 0.454 -2.876 -1.019 -0.352 RESID 115 (G): 3.619 ----- -0.003 2.063 ----- -0.628 RESID 116 (D): -1.622 0.081 -0.246 -0.968 0.294 -0.106 RESID 117 (G): 5.236 ----- -0.220 0.716 ----- 2.172 RESID 118 (E): -0.986 -0.084 -0.673 -0.648 -0.587 -0.562 RESID 119 (I): 5.069 0.157 -0.081 -0.552 -0.858 1.302 RESID 120 (S): 2.845 0.155 -0.486 -0.181 0.519 1.295 RESID 121 (T): 1.321 -0.318 ----- 1.742 -0.620 0.055 RESID 122 (S): ----- -0.202 1.416 2.056 -0.374 ----- RESID 123 (E): 1.117 0.090 2.412 0.462 -0.083 0.177 RESID 124 (L): 3.525 -0.137 -0.559 1.328 -0.350 1.558 RESID 125 (R): -0.858 -0.213 0.451 0.217 0.488 0.857 RESID 126 (E): -0.536 0.094 0.214 -0.676 0.530 -0.430 RESID 127 (A): -1.075 -0.279 0.722 -0.398 -0.617 0.495 RESID 128 (M): -4.177 0.258 -0.285 -2.038 -0.768 -0.235 RESID 129 (R): 1.837 -0.313 ----- 0.391 -0.433 0.163 RESID 130 (K): ----- -0.038 -0.127 0.394 0.056 ----- RESID 131 (L): -1.472 0.039 0.673 0.351 0.582 -0.173 RESID 132 (L): -0.346 0.460 1.907 -0.138 1.883 0.201 RESID 133 (G): 0.292 ----- ----- 1.512 ----- -0.279 RESID 135 (Q): ----- -0.151 1.228 0.889 -1.618 ----- RESID 136 (V): 0.159 0.445 -1.101 -1.572 1.280 -0.057 RESID 137 (G): 3.851 ----- ----- -0.764 ----- 0.138 RESID 141 (I): ----- -0.050 -0.142 -1.200 -1.353 ----- RESID 142 (E): 2.526 -0.261 1.928 0.864 0.339 -0.344 RESID 143 (E): -1.535 -0.229 0.819 1.625 -0.513 0.297 RESID 144 (I): -1.962 -0.051 0.987 0.704 0.248 -0.547 RESID 145 (I): -3.621 0.072 0.082 -0.263 -0.401 0.577 RESID 146 (R): 0.733 0.107 0.698 -0.350 0.525 -0.667 RESID 147 (D): -0.947 0.101 -0.837 -0.403 1.257 0.110 RESID 148 (V): -3.316 0.268 -0.664 -1.520 0.491 0.179 RESID 149 (D): -2.065 -0.108 0.657 -0.264 0.169 -0.775 RESID 150 (L): 4.125 -0.280 1.619 2.337 1.758 -0.408 RESID 151 (N): -3.377 0.060 0.560 -1.200 -2.769 0.163 RESID 152 (G): -2.004 ----- 1.418 2.043 ----- -0.510 RESID 153 (D): -1.883 -0.069 0.881 -0.553 -1.295 -0.226 RESID 154 (G): 3.250 ----- 0.170 0.469 ----- 1.859 RESID 155 (R): 1.255 -0.209 0.475 -0.605 -0.740 -0.192 RESID 156 (V): 5.218 0.410 0.525 0.136 -0.663 1.263 RESID 157 (D): -0.039 0.076 -1.055 -0.639 -0.574 0.719 RESID 158 (F): -1.949 0.353 -0.450 1.536 -0.542 0.049 RESID 159 (E): -1.907 0.040 1.765 0.540 0.279 -0.580 RESID 160 (E): 1.800 0.002 0.831 -0.303 0.536 0.141 RESID 161 (F): 3.074 -0.128 -0.870 -0.083 0.511 0.673 RESID 162 (V): -0.308 -0.311 1.816 0.326 0.391 0.819 RESID 163 (R): -0.428 0.071 0.844 0.135 -0.731 -0.339 RESID 164 (M): 2.426 -0.112 -0.432 1.272 0.360 -0.073 RESID 165 (M): -3.127 0.242 -0.058 -2.303 -1.258 0.272 RESID 166 (S): -0.170 0.174 0.171 0.213 -0.226 -0.512 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 60 Average Difference: -0.144 +/- 2.387 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 71 Average Difference: -0.053 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 60 Average Difference: -0.300 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 64 Average Difference: -0.073 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 0.819 ppm Count: 57 Average Difference: 0.053 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 60 Average Difference: -0.142 +/- 0.632 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 120.553 0.682 RESID 99 (I): HA 4.164 4.164 4.412 -0.248 RESID 99 (I): C 175.982 175.982 176.572 -0.590 RESID 99 (I): CA 61.700 61.700 60.146 1.554 RESID 99 (I): CB 38.572 38.572 39.391 -0.819 RESID 99 (I): H 8.045 8.045 7.714 0.331 RESID 100 (G): N 112.837 112.837 115.525 -2.688 RESID 100 (G): C 174.458 174.458 175.317 -0.859 RESID 100 (G): CA 45.249 45.249 45.825 -0.576 RESID 100 (G): H 8.467 8.467 8.634 -0.167 RESID 101 (V): N 119.763 119.763 125.235 -5.472 RESID 101 (V): HA 3.944 3.944 3.711 0.233 RESID 101 (V): C 177.290 177.290 177.798 -0.508 RESID 101 (V): CA 65.721 65.721 65.393 0.328 RESID 101 (V): CB 32.001 32.001 31.733 0.268 RESID 101 (V): H 8.180 8.180 8.438 -0.258 RESID 102 (K): N 121.994 121.994 120.061 1.933 RESID 102 (K): HA 4.018 4.018 3.987 0.031 RESID 102 (K): C 178.292 178.292 178.488 -0.196 RESID 102 (K): CA 59.780 59.780 60.235 -0.455 RESID 102 (K): CB 32.459 32.459 31.948 0.511 RESID 102 (K): H 8.371 8.371 7.924 0.447 RESID 103 (E): N 119.064 119.064 118.269 0.795 RESID 103 (E): HA 4.243 4.243 4.178 0.065 RESID 103 (E): C 179.983 179.983 178.159 1.824 RESID 103 (E): CA 59.947 59.947 59.072 0.875 RESID 103 (E): CB 29.194 29.194 29.130 0.064 RESID 103 (E): H 8.311 8.311 8.772 -0.461 RESID 104 (L): N 121.269 121.269 118.877 2.392 RESID 104 (L): HA 4.340 4.340 4.643 -0.303 RESID 104 (L): C 179.074 179.074 178.925 0.149 RESID 104 (L): CA 58.346 58.346 56.913 1.433 RESID 104 (L): CB 42.350 42.350 42.527 -0.177 RESID 104 (L): H 8.314 8.314 8.061 0.253 RESID 105 (R): N 120.637 120.637 120.717 -0.080 RESID 105 (R): HA 4.029 4.029 4.201 -0.172 RESID 105 (R): C 178.887 178.887 178.554 0.333 RESID 105 (R): CA 59.688 59.688 60.180 -0.492 RESID 105 (R): CB 29.392 29.392 30.258 -0.866 RESID 105 (R): H 8.702 8.702 8.927 -0.225 RESID 106 (D): N 120.040 120.040 119.065 0.975 RESID 106 (D): HA 4.444 4.444 4.511 -0.067 RESID 106 (D): C 178.650 178.650 177.892 0.758 RESID 106 (D): CA 57.486 57.486 57.231 0.255 RESID 106 (D): CB 40.150 40.150 40.547 -0.397 RESID 106 (D): H 8.085 8.085 8.697 -0.612 RESID 107 (A): N 122.925 122.925 121.901 1.024 RESID 107 (A): HA 4.127 4.127 4.225 -0.098 RESID 107 (A): C 178.387 178.387 179.624 -1.237 RESID 107 (A): CA 54.965 54.965 54.908 0.057 RESID 107 (A): CB 18.229 18.229 18.613 -0.384 RESID 107 (A): H 7.962 7.962 7.504 0.458 RESID 108 (F): N 118.738 118.738 119.792 -1.054 RESID 108 (F): HA 3.089 3.089 3.491 -0.402 RESID 108 (F): C 176.894 176.894 176.888 0.006 RESID 108 (F): CA 61.300 61.300 60.721 0.579 RESID 108 (F): CB 39.520 39.520 39.063 0.457 RESID 108 (F): H 8.392 8.392 8.215 0.177 RESID 109 (R): N 115.762 115.762 119.903 -4.141 RESID 109 (R): HA 3.984 3.984 3.801 0.183 RESID 109 (R): C 178.317 178.317 177.977 0.340 RESID 109 (R): CA 58.870 58.870 59.360 -0.490 RESID 109 (R): CB 30.081 30.081 30.192 -0.111 RESID 109 (R): H 7.748 7.748 7.914 -0.166 RESID 110 (E): N 117.304 117.304 118.138 -0.834 RESID 110 (E): HA 3.964 3.964 3.828 0.136 RESID 110 (E): C 178.128 178.128 178.685 -0.557 RESID 110 (E): CA 58.373 58.373 59.367 -0.994 RESID 110 (E): CB 29.297 29.297 28.933 0.364 RESID 110 (E): H 7.437 7.437 7.625 -0.188 RESID 111 (F): N 116.764 116.764 115.847 0.917 RESID 111 (F): HA 4.518 4.518 4.158 0.360 RESID 111 (F): C 176.554 176.554 177.938 -1.384 RESID 111 (F): CA 58.031 58.031 60.383 -2.352 RESID 111 (F): CB 39.258 39.258 38.885 0.373 RESID 111 (F): H 7.577 7.577 7.345 0.232 RESID 112 (D): N 118.644 118.644 118.507 0.137 RESID 112 (D): HA 4.565 4.565 4.714 -0.149 RESID 112 (D): C 176.980 176.980 176.214 0.766 RESID 112 (D): CA 52.316 52.316 52.501 -0.185 RESID 112 (D): CB 39.066 39.066 38.505 0.561 RESID 112 (D): H 7.519 7.519 7.837 -0.318 RESID 113 (T): N 118.287 118.287 115.944 2.343 RESID 113 (T): HA 4.016 4.016 3.944 0.072 RESID 113 (T): C 176.393 176.393 175.656 0.737 RESID 113 (T): CA 65.145 65.145 65.682 -0.537 RESID 113 (T): CB 68.837 68.837 69.040 -0.203 RESID 113 (T): H 7.909 7.909 7.983 -0.074 RESID 114 (N): N 115.932 115.932 117.723 -1.791 RESID 114 (N): HA 4.873 4.873 4.522 0.351 RESID 114 (N): C 176.650 176.650 176.597 0.053 RESID 114 (N): CA 51.994 51.994 53.483 -1.490 RESID 114 (N): CB 37.379 37.379 38.043 -0.664 RESID 114 (N): H 8.077 8.077 8.139 -0.062 RESID 115 (G): N 109.332 109.332 108.341 0.991 RESID 115 (G): C 174.800 174.800 174.453 0.347 RESID 115 (G): CA 47.476 47.476 45.310 2.166 RESID 115 (G): H 7.699 7.699 8.079 -0.380 RESID 116 (D): N 118.900 118.900 119.714 -0.814 RESID 116 (D): HA 4.571 4.571 4.456 0.115 RESID 116 (D): C 177.569 177.569 177.780 -0.211 RESID 116 (D): CA 53.370 53.370 53.785 -0.415 RESID 116 (D): CB 40.430 40.430 40.435 -0.005 RESID 116 (D): H 8.023 8.023 8.317 -0.294 RESID 117 (G): N 112.570 112.570 108.928 3.642 RESID 117 (G): C 173.200 173.200 173.308 -0.108 RESID 117 (G): CA 45.638 45.638 45.416 0.222 RESID 117 (G): H 10.370 10.370 9.271 1.099 RESID 118 (E): N 117.446 117.446 117.599 -0.153 RESID 118 (E): HA 4.920 4.920 5.047 -0.127 RESID 118 (E): C 174.368 174.368 174.809 -0.441 RESID 118 (E): CA 54.009 54.009 53.998 0.011 RESID 118 (E): CB 33.717 33.717 33.507 0.210 RESID 118 (E): H 7.912 7.912 8.727 -0.815 RESID 119 (I): N 126.916 126.916 122.321 4.595 RESID 119 (I): HA 4.955 4.955 4.449 0.506 RESID 119 (I): C 175.569 175.569 175.161 0.408 RESID 119 (I): CA 59.779 59.779 60.461 -0.682 RESID 119 (I): CB 37.986 37.986 39.438 -1.452 RESID 119 (I): H 9.396 9.396 7.993 1.403 RESID 120 (S): N 124.347 124.347 122.511 1.836 RESID 120 (S): HA 4.880 4.880 4.843 0.037 RESID 120 (S): C 175.616 175.616 175.497 0.119 RESID 120 (S): CA 56.953 56.953 56.502 0.451 RESID 120 (S): CB 65.788 65.788 65.597 0.191 RESID 120 (S): H 9.274 9.274 8.626 0.648 RESID 121 (T): N 114.110 114.110 112.189 1.921 RESID 121 (T): HA 3.843 3.843 4.156 -0.313 RESID 121 (T): CA 66.940 66.940 65.231 1.709 RESID 121 (T): CB 67.965 67.965 68.635 -0.670 RESID 121 (T): H 8.793 8.793 8.662 0.131 RESID 122 (S): HA 4.242 4.242 4.361 -0.119 RESID 122 (S): C 177.216 177.216 176.070 1.146 RESID 122 (S): CA 62.340 62.340 61.203 1.137 RESID 122 (S): CB 62.340 62.340 63.074 -0.734 RESID 123 (E): N 123.363 123.363 121.174 2.189 RESID 123 (E): HA 4.231 4.231 4.297 -0.066 RESID 123 (E): C 180.458 180.458 177.628 2.830 RESID 123 (E): CA 58.708 58.708 57.299 1.409 RESID 123 (E): CB 29.512 29.512 29.366 0.146 RESID 123 (E): H 7.752 7.752 7.586 0.166 RESID 124 (L): N 122.468 122.468 118.385 4.083 RESID 124 (L): HA 3.988 3.988 4.455 -0.467 RESID 124 (L): C 177.807 177.807 178.274 -0.467 RESID 124 (L): CA 57.972 57.972 55.348 2.624 RESID 124 (L): CB 41.353 41.353 41.862 -0.509 RESID 124 (L): H 8.815 8.815 7.345 1.470 RESID 125 (R): N 119.165 119.165 119.467 -0.302 RESID 125 (R): HA 3.696 3.696 3.862 -0.166 RESID 125 (R): C 178.343 178.343 178.255 0.088 RESID 125 (R): CA 60.485 60.485 60.178 0.306 RESID 125 (R): CB 30.323 30.323 30.048 0.275 RESID 125 (R): H 8.340 8.340 7.524 0.816 RESID 126 (E): N 117.125 117.125 119.331 -2.206 RESID 126 (E): HA 4.179 4.179 4.084 0.095 RESID 126 (E): C 178.776 178.776 178.044 0.732 RESID 126 (E): CA 58.707 58.707 58.990 -0.283 RESID 126 (E): CB 29.607 29.607 29.526 0.081 RESID 126 (E): H 7.675 7.675 8.044 -0.369 RESID 127 (A): N 121.671 121.671 120.921 0.750 RESID 127 (A): HA 3.870 3.870 3.940 -0.070 RESID 127 (A): C 180.006 180.006 179.072 0.934 RESID 127 (A): CA 54.967 54.967 54.431 0.536 RESID 127 (A): CB 17.785 17.785 18.445 -0.660 RESID 127 (A): H 7.900 7.900 7.772 0.128 RESID 128 (M): N 115.083 115.083 118.160 -3.077 RESID 128 (M): HA 4.211 4.211 4.166 0.045 RESID 128 (M): C 178.160 178.160 177.705 0.455 RESID 128 (M): CA 57.670 57.670 58.334 -0.665 RESID 128 (M): CB 31.930 31.930 32.043 -0.113 RESID 128 (M): H 8.353 8.353 7.843 0.510 RESID 129 (R): N 119.493 119.493 117.822 1.671 RESID 129 (R): HA 3.747 3.747 4.018 -0.271 RESID 129 (R): CA 59.320 59.320 58.660 0.660 RESID 129 (R): CB 29.812 29.812 29.764 0.048 RESID 129 (R): H 7.904 7.904 7.630 0.274 RESID 130 (K): HA 4.073 4.073 4.147 -0.074 RESID 130 (K): C 178.421 178.421 178.421 0.000 RESID 130 (K): CA 59.130 59.130 58.002 1.128 RESID 130 (K): CB 32.670 32.670 32.579 0.091 RESID 131 (L): N 118.200 118.200 120.608 -2.408 RESID 131 (L): HA 4.246 4.246 4.099 0.147 RESID 131 (L): C 178.363 178.363 177.523 0.840 RESID 131 (L): CA 57.177 57.177 56.845 0.332 RESID 131 (L): CB 43.352 43.352 42.593 0.759 RESID 131 (L): H 8.059 8.059 7.806 0.253 RESID 132 (L): N 115.873 115.873 114.822 1.051 RESID 132 (L): HA 4.416 4.416 3.823 0.593 RESID 132 (L): C 178.404 178.404 176.188 2.216 RESID 132 (L): CA 55.369 55.369 55.361 0.008 RESID 132 (L): CB 42.900 42.900 39.327 3.573 RESID 132 (L): H 8.292 8.292 7.510 0.782 RESID 133 (G): N 107.097 107.097 105.496 1.601 RESID 133 (G): CA 46.107 46.107 44.812 1.295 RESID 133 (G): H 7.672 7.672 8.168 -0.496 RESID 135 (Q): HA 4.326 4.326 4.162 0.164 RESID 135 (Q): C 175.917 175.917 176.104 -0.187 RESID 135 (Q): CA 56.390 56.390 56.823 -0.433 RESID 135 (Q): CB 29.390 29.390 28.309 1.081 RESID 136 (V): N 119.530 119.530 121.475 -1.945 RESID 136 (V): HA 4.250 4.250 4.013 0.237 RESID 136 (V): C 175.832 175.832 176.450 -0.618 RESID 136 (V): CA 61.833 61.833 62.695 -0.862 RESID 136 (V): CB 33.037 33.037 32.075 0.962 RESID 136 (V): H 7.878 7.878 7.171 0.707 RESID 137 (G): N 112.040 112.040 113.835 -1.795 RESID 137 (G): CA 45.086 45.086 44.599 0.487 RESID 137 (G): H 8.736 8.736 8.352 0.384 RESID 141 (I): HA 3.765 3.765 3.708 0.057 RESID 141 (I): C 176.974 176.974 176.167 0.807 RESID 141 (I): CA 63.180 63.180 63.320 -0.140 RESID 141 (I): CB 36.740 36.740 37.587 -0.848 RESID 142 (E): N 118.989 118.989 118.853 0.136 RESID 142 (E): HA 3.955 3.955 4.181 -0.226 RESID 142 (E): C 179.211 179.211 177.133 2.078 RESID 142 (E): CA 59.384 59.384 57.596 1.788 RESID 142 (E): CB 29.116 29.116 29.851 -0.735 RESID 142 (E): H 8.067 8.067 8.559 -0.492 RESID 143 (E): N 117.954 117.954 118.942 -0.988 RESID 143 (E): HA 4.045 4.045 4.336 -0.291 RESID 143 (E): C 178.455 178.455 177.436 1.019 RESID 143 (E): CA 59.228 59.228 58.065 1.163 RESID 143 (E): CB 29.628 29.628 29.329 0.299 RESID 143 (E): H 7.633 7.633 8.422 -0.789 RESID 144 (I): N 119.581 119.581 120.025 -0.444 RESID 144 (I): HA 3.805 3.805 3.891 -0.086 RESID 144 (I): C 178.092 178.092 177.254 0.838 RESID 144 (I): CA 64.947 64.947 63.622 1.325 RESID 144 (I): CB 38.457 38.457 38.050 0.407 RESID 144 (I): H 7.598 7.598 7.888 -0.289 RESID 145 (I): N 116.702 116.702 120.071 -3.369 RESID 145 (I): HA 3.700 3.700 3.659 0.041 RESID 145 (I): C 177.184 177.184 177.048 0.136 RESID 145 (I): CA 64.377 64.377 64.070 0.307 RESID 145 (I): CB 37.478 37.478 37.843 -0.365 RESID 145 (I): H 8.035 8.035 8.057 -0.022 RESID 146 (R): N 118.923 118.923 119.226 -0.303 RESID 146 (R): HA 4.091 4.091 3.948 0.143 RESID 146 (R): C 177.768 177.768 177.850 -0.082 RESID 146 (R): CA 59.241 59.241 59.718 -0.477 RESID 146 (R): CB 30.132 30.132 29.675 0.457 RESID 146 (R): H 7.554 7.554 7.500 0.054 RESID 147 (D): N 116.963 116.963 117.664 -0.701 RESID 147 (D): HA 4.580 4.580 4.426 0.154 RESID 147 (D): C 177.272 177.272 178.341 -1.069 RESID 147 (D): CA 55.858 55.858 56.892 -1.034 RESID 147 (D): CB 41.799 41.799 40.540 1.259 RESID 147 (D): H 7.653 7.653 7.606 0.047 RESID 148 (V): N 113.980 113.980 116.869 -2.889 RESID 148 (V): HA 4.134 4.134 3.818 0.316 RESID 148 (V): C 176.607 176.607 177.135 -0.528 RESID 148 (V): CA 63.064 63.064 65.286 -2.222 RESID 148 (V): CB 32.842 32.842 31.761 1.081 RESID 148 (V): H 7.725 7.725 7.389 0.336 RESID 149 (D): N 119.370 119.370 120.755 -1.385 RESID 149 (D): HA 4.737 4.737 4.692 0.045 RESID 149 (D): C 176.889 176.889 175.840 1.049 RESID 149 (D): CA 52.729 52.729 52.466 0.263 RESID 149 (D): CB 39.201 39.201 38.890 0.311 RESID 149 (D): H 7.964 7.964 8.742 -0.778 RESID 150 (L): N 126.597 126.597 123.149 3.448 RESID 150 (L): HA 4.127 4.127 4.342 -0.215 RESID 150 (L): C 178.431 178.431 177.403 1.028 RESID 150 (L): CA 57.443 57.443 55.501 1.942 RESID 150 (L): CB 42.547 42.547 41.064 1.483 RESID 150 (L): H 7.857 7.857 7.729 0.128 RESID 151 (N): N 112.525 112.525 118.332 -5.807 RESID 151 (N): HA 4.856 4.856 4.680 0.176 RESID 151 (N): C 176.665 176.665 176.497 0.168 RESID 151 (N): CA 51.684 51.684 53.498 -1.814 RESID 151 (N): CB 37.338 37.338 39.658 -2.320 RESID 151 (N): H 8.015 8.015 7.887 0.128 RESID 152 (G): N 108.895 108.895 108.504 0.391 RESID 152 (G): C 174.818 174.818 174.787 0.031 RESID 152 (G): CA 47.652 47.652 45.653 2.000 RESID 152 (G): H 7.623 7.623 8.074 -0.451 RESID 153 (D): N 118.899 118.899 120.287 -1.388 RESID 153 (D): HA 4.569 4.569 4.618 -0.049 RESID 153 (D): C 177.770 177.770 177.102 0.668 RESID 153 (D): CA 53.422 53.422 53.394 0.028 RESID 153 (D): CB 40.612 40.612 40.674 -0.062 RESID 153 (D): H 8.025 8.025 8.050 -0.025 RESID 154 (G): N 112.922 112.922 108.827 4.095 RESID 154 (G): C 173.426 173.426 173.364 0.062 RESID 154 (G): CA 45.831 45.831 45.039 0.792 RESID 154 (G): H 10.378 10.378 8.622 1.756 RESID 155 (R): N 118.172 118.172 117.737 0.435 RESID 155 (R): HA 4.915 4.915 5.122 -0.207 RESID 155 (R): C 174.500 174.500 174.595 -0.095 RESID 155 (R): CA 53.847 53.847 54.527 -0.680 RESID 155 (R): CB 33.020 33.020 35.032 -2.012 RESID 155 (R): H 8.050 8.050 8.395 -0.345 RESID 156 (V): N 126.397 126.397 120.959 5.438 RESID 156 (V): HA 5.107 5.107 4.786 0.321 RESID 156 (V): C 175.615 175.615 175.060 0.555 RESID 156 (V): CA 61.303 61.303 60.423 0.880 RESID 156 (V): CB 32.915 32.915 32.856 0.059 RESID 156 (V): H 9.407 9.407 8.119 1.288 RESID 157 (D): N 127.907 127.907 126.972 0.935 RESID 157 (D): HA 5.174 5.174 5.018 0.156 RESID 157 (D): C 176.218 176.218 177.295 -1.077 RESID 157 (D): CA 52.653 52.653 53.084 -0.431 RESID 157 (D): CB 41.905 41.905 42.630 -0.725 RESID 157 (D): H 8.805 8.805 7.988 0.817 RESID 158 (F): N 118.693 118.693 120.527 -1.834 RESID 158 (F): HA 3.730 3.730 3.753 -0.023 RESID 158 (F): C 176.547 176.547 177.003 -0.456 RESID 158 (F): CA 62.579 62.579 61.653 0.926 RESID 158 (F): CB 38.636 38.636 39.240 -0.604 RESID 158 (F): H 8.836 8.836 8.812 0.024 RESID 159 (E): N 117.881 117.881 118.431 -0.550 RESID 159 (E): HA 3.760 3.760 4.003 -0.243 RESID 159 (E): C 180.429 180.429 178.787 1.642 RESID 159 (E): CA 60.258 60.258 59.975 0.283 RESID 159 (E): CB 28.882 28.882 29.249 -0.367 RESID 159 (E): H 8.159 8.159 8.384 -0.225 RESID 160 (E): N 120.813 120.813 119.775 1.038 RESID 160 (E): HA 4.042 4.042 4.022 0.020 RESID 160 (E): C 179.544 179.544 178.941 0.603 RESID 160 (E): CA 58.867 58.867 58.887 -0.020 RESID 160 (E): CB 29.685 29.685 29.342 0.343 RESID 160 (E): H 8.583 8.583 8.309 0.274 RESID 161 (F): N 123.389 123.389 120.612 2.777 RESID 161 (F): HA 4.035 4.035 4.124 -0.089 RESID 161 (F): C 176.432 176.432 176.950 -0.518 RESID 161 (F): CA 61.384 61.384 61.248 0.135 RESID 161 (F): CB 39.650 39.650 39.200 0.451 RESID 161 (F): H 8.835 8.835 8.014 0.821 RESID 162 (V): N 119.378 119.378 118.534 0.844 RESID 162 (V): HA 3.034 3.034 3.332 -0.298 RESID 162 (V): C 179.125 179.125 178.063 1.062 RESID 162 (V): CA 66.924 66.924 66.028 0.896 RESID 162 (V): CB 31.415 31.415 30.890 0.525 RESID 162 (V): H 8.474 8.474 7.334 1.140 RESID 163 (R): N 119.505 119.505 119.058 0.447 RESID 163 (R): HA 3.974 3.974 3.899 0.075 RESID 163 (R): C 178.602 178.602 178.621 -0.019 RESID 163 (R): CA 59.250 59.250 59.421 -0.171 RESID 163 (R): CB 29.451 29.451 29.818 -0.367 RESID 163 (R): H 7.513 7.513 8.092 -0.579 RESID 164 (M): N 119.076 119.076 119.345 -0.269 RESID 164 (M): HA 4.015 4.015 4.092 -0.077 RESID 164 (M): C 177.036 177.036 177.644 -0.608 RESID 164 (M): CA 58.674 58.674 58.307 0.367 RESID 164 (M): CB 32.734 32.734 32.112 0.622 RESID 164 (M): H 7.735 7.735 7.478 0.257 RESID 165 (M): N 114.128 114.128 115.553 -1.425 RESID 165 (M): HA 4.418 4.418 4.061 0.357 RESID 165 (M): C 176.607 176.607 178.284 -1.677 RESID 165 (M): CA 54.799 54.799 57.873 -3.074 RESID 165 (M): CB 32.119 32.119 32.396 -0.277 RESID 165 (M): H 7.482 7.482 7.428 0.054 RESID 166 (S): N 114.238 114.238 113.796 0.442 RESID 166 (S): HA 4.590 4.590 4.225 0.365 RESID 166 (S): C 173.167 173.167 174.662 -1.495 RESID 166 (S): CA 58.521 58.521 60.283 -1.762 RESID 166 (S): CB 64.174 64.174 63.899 0.275 RESID 166 (S): H 7.530 7.530 7.601 -0.071 N HA C CA CB H RESID 100 (G): -2.688 ----- -0.859 -0.576 ----- -0.167 RESID 101 (V): -5.472 0.233 -0.508 0.328 0.268 -0.258 RESID 102 (K): 1.933 0.031 -0.196 -0.455 0.511 0.447 RESID 103 (E): 0.795 0.065 1.824 0.875 0.064 -0.461 RESID 104 (L): 2.392 -0.303 0.149 1.433 -0.177 0.253 RESID 105 (R): -0.080 -0.172 0.333 -0.492 -0.866 -0.225 RESID 106 (D): 0.975 -0.067 0.758 0.255 -0.397 -0.612 RESID 107 (A): 1.024 -0.098 -1.237 0.057 -0.384 0.458 RESID 108 (F): -1.054 -0.402 0.006 0.579 0.457 0.177 RESID 109 (R): -4.141 0.183 0.340 -0.490 -0.111 -0.166 RESID 110 (E): -0.834 0.136 -0.557 -0.994 0.364 -0.188 RESID 111 (F): 0.917 0.360 -1.384 -2.352 0.373 0.232 RESID 112 (D): 0.137 -0.149 0.766 -0.185 0.561 -0.318 RESID 113 (T): 2.343 0.072 0.737 -0.537 -0.203 -0.074 RESID 114 (N): -1.791 0.351 0.053 -1.490 -0.664 -0.062 RESID 115 (G): 0.991 ----- 0.347 2.166 ----- -0.380 RESID 116 (D): -0.814 0.115 -0.211 -0.415 -0.005 -0.294 RESID 117 (G): 3.642 ----- -0.108 0.222 ----- 1.099 RESID 118 (E): -0.153 -0.127 -0.441 0.011 0.210 -0.815 RESID 119 (I): 4.595 0.506 0.408 -0.682 -1.452 1.403 RESID 120 (S): 1.836 0.037 0.119 0.451 0.191 0.648 RESID 121 (T): 1.921 -0.313 ----- 1.709 -0.670 0.131 RESID 122 (S): ----- -0.119 1.146 1.137 -0.734 ----- RESID 123 (E): 2.189 -0.066 2.830 1.409 0.146 0.166 RESID 124 (L): 4.083 -0.467 -0.467 2.624 -0.509 1.470 RESID 125 (R): -0.302 -0.166 0.088 0.306 0.275 0.816 RESID 126 (E): -2.206 0.095 0.732 -0.283 0.081 -0.369 RESID 127 (A): 0.750 -0.070 0.934 0.536 -0.660 0.128 RESID 128 (M): -3.077 0.045 0.455 -0.665 -0.113 0.510 RESID 129 (R): 1.671 -0.271 ----- 0.660 0.048 0.274 RESID 130 (K): ----- -0.074 0.000 1.128 0.091 ----- RESID 131 (L): -2.408 0.147 0.840 0.332 0.759 0.253 RESID 132 (L): 1.051 0.593 2.216 0.008 3.573 0.782 RESID 133 (G): 1.601 ----- ----- 1.295 ----- -0.496 RESID 135 (Q): ----- 0.164 -0.187 -0.433 1.081 ----- RESID 136 (V): -1.945 0.237 -0.618 -0.862 0.962 0.707 RESID 137 (G): -1.795 ----- ----- 0.487 ----- 0.384 RESID 141 (I): ----- 0.057 0.807 -0.140 -0.848 ----- RESID 142 (E): 0.136 -0.226 2.078 1.788 -0.735 -0.492 RESID 143 (E): -0.988 -0.291 1.019 1.163 0.299 -0.789 RESID 144 (I): -0.444 -0.086 0.838 1.325 0.407 -0.289 RESID 145 (I): -3.369 0.041 0.136 0.307 -0.365 -0.022 RESID 146 (R): -0.303 0.143 -0.082 -0.477 0.457 0.054 RESID 147 (D): -0.701 0.154 -1.069 -1.034 1.259 0.047 RESID 148 (V): -2.889 0.316 -0.528 -2.222 1.081 0.336 RESID 149 (D): -1.385 0.045 1.049 0.263 0.311 -0.778 RESID 150 (L): 3.448 -0.215 1.028 1.942 1.483 0.128 RESID 151 (N): -5.807 0.176 0.168 -1.814 -2.320 0.128 RESID 152 (G): 0.391 ----- 0.031 2.000 ----- -0.451 RESID 153 (D): -1.388 -0.049 0.668 0.028 -0.062 -0.025 RESID 154 (G): 4.095 ----- 0.062 0.792 ----- 1.756 RESID 155 (R): 0.435 -0.207 -0.095 -0.680 -2.012 -0.345 RESID 156 (V): 5.438 0.321 0.555 0.880 0.059 1.288 RESID 157 (D): 0.935 0.156 -1.077 -0.431 -0.725 0.817 RESID 158 (F): -1.834 -0.023 -0.456 0.926 -0.604 0.024 RESID 159 (E): -0.550 -0.243 1.642 0.283 -0.367 -0.225 RESID 160 (E): 1.038 0.020 0.603 -0.020 0.343 0.274 RESID 161 (F): 2.777 -0.089 -0.518 0.135 0.451 0.821 RESID 162 (V): 0.844 -0.298 1.062 0.896 0.525 1.140 RESID 163 (R): 0.447 0.075 -0.019 -0.171 -0.367 -0.579 RESID 164 (M): -0.269 -0.077 -0.608 0.367 0.622 0.257 RESID 165 (M): -1.425 0.357 -1.677 -3.074 -0.277 0.054 RESID 166 (S): 0.442 0.365 -1.495 -1.762 0.275 -0.071 DATA CS_STAT_INFO N RMS: 2.277 ppm Count: 60 Average Difference: -0.097 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 71 Average Difference: -0.063 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 60 Average Difference: -0.197 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 64 Average Difference: -0.155 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 57 Average Difference: -0.020 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 60 Average Difference: -0.147 +/- 0.577 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 118.506 2.729 RESID 99 (I): HA 4.164 4.164 4.614 -0.450 RESID 99 (I): C 175.982 175.982 176.372 -0.390 RESID 99 (I): CA 61.700 61.700 60.507 1.193 RESID 99 (I): CB 38.572 38.572 39.459 -0.887 RESID 99 (I): H 8.045 8.045 7.465 0.580 RESID 100 (G): N 112.837 112.837 110.263 2.574 RESID 100 (G): C 174.458 174.458 175.306 -0.848 RESID 100 (G): CA 45.249 45.249 45.354 -0.105 RESID 100 (G): H 8.467 8.467 8.577 -0.110 RESID 101 (V): N 119.763 119.763 124.652 -4.889 RESID 101 (V): HA 3.944 3.944 3.771 0.173 RESID 101 (V): C 177.290 177.290 178.061 -0.771 RESID 101 (V): CA 65.721 65.721 65.700 0.021 RESID 101 (V): CB 32.001 32.001 31.314 0.687 RESID 101 (V): H 8.180 8.180 8.627 -0.447 RESID 102 (K): N 121.994 121.994 119.375 2.619 RESID 102 (K): HA 4.018 4.018 4.087 -0.069 RESID 102 (K): C 178.292 178.292 178.438 -0.146 RESID 102 (K): CA 59.780 59.780 59.396 0.384 RESID 102 (K): CB 32.459 32.459 31.786 0.673 RESID 102 (K): H 8.371 8.371 8.132 0.239 RESID 103 (E): N 119.064 119.064 120.105 -1.041 RESID 103 (E): HA 4.243 4.243 4.176 0.067 RESID 103 (E): C 179.983 179.983 179.311 0.672 RESID 103 (E): CA 59.947 59.947 59.266 0.681 RESID 103 (E): CB 29.194 29.194 29.246 -0.052 RESID 103 (E): H 8.311 8.311 8.646 -0.335 RESID 104 (L): N 121.269 121.269 120.329 0.940 RESID 104 (L): HA 4.340 4.340 4.406 -0.066 RESID 104 (L): C 179.074 179.074 178.643 0.431 RESID 104 (L): CA 58.346 58.346 57.827 0.519 RESID 104 (L): CB 42.350 42.350 42.155 0.195 RESID 104 (L): H 8.314 8.314 8.307 0.007 RESID 105 (R): N 120.637 120.637 120.547 0.090 RESID 105 (R): HA 4.029 4.029 4.201 -0.172 RESID 105 (R): C 178.887 178.887 178.568 0.319 RESID 105 (R): CA 59.688 59.688 59.955 -0.267 RESID 105 (R): CB 29.392 29.392 30.230 -0.838 RESID 105 (R): H 8.702 8.702 8.768 -0.066 RESID 106 (D): N 120.040 120.040 118.912 1.128 RESID 106 (D): HA 4.444 4.444 4.484 -0.040 RESID 106 (D): C 178.650 178.650 177.851 0.799 RESID 106 (D): CA 57.486 57.486 57.249 0.237 RESID 106 (D): CB 40.150 40.150 40.650 -0.500 RESID 106 (D): H 8.085 8.085 8.704 -0.619 RESID 107 (A): N 122.925 122.925 121.842 1.083 RESID 107 (A): HA 4.127 4.127 4.192 -0.066 RESID 107 (A): C 178.387 178.387 179.644 -1.257 RESID 107 (A): CA 54.965 54.965 54.966 -0.001 RESID 107 (A): CB 18.229 18.229 18.544 -0.315 RESID 107 (A): H 7.962 7.962 7.417 0.545 RESID 108 (F): N 118.738 118.738 119.649 -0.911 RESID 108 (F): HA 3.089 3.089 3.430 -0.341 RESID 108 (F): C 176.894 176.894 176.936 -0.042 RESID 108 (F): CA 61.300 61.300 60.434 0.866 RESID 108 (F): CB 39.520 39.520 38.851 0.669 RESID 108 (F): H 8.392 8.392 7.836 0.556 RESID 109 (R): N 115.762 115.762 119.828 -4.066 RESID 109 (R): HA 3.984 3.984 3.743 0.241 RESID 109 (R): C 178.317 178.317 177.846 0.471 RESID 109 (R): CA 58.870 58.870 59.331 -0.461 RESID 109 (R): CB 30.081 30.081 30.168 -0.087 RESID 109 (R): H 7.748 7.748 7.855 -0.107 RESID 110 (E): N 117.304 117.304 117.780 -0.476 RESID 110 (E): HA 3.964 3.964 3.875 0.089 RESID 110 (E): C 178.128 178.128 178.354 -0.226 RESID 110 (E): CA 58.373 58.373 59.151 -0.778 RESID 110 (E): CB 29.297 29.297 29.132 0.165 RESID 110 (E): H 7.437 7.437 7.635 -0.198 RESID 111 (F): N 116.764 116.764 115.086 1.678 RESID 111 (F): HA 4.518 4.518 4.168 0.350 RESID 111 (F): C 176.554 176.554 177.851 -1.297 RESID 111 (F): CA 58.031 58.031 60.328 -2.297 RESID 111 (F): CB 39.258 39.258 38.956 0.302 RESID 111 (F): H 7.577 7.577 7.381 0.196 RESID 112 (D): N 118.644 118.644 117.990 0.654 RESID 112 (D): HA 4.565 4.565 4.731 -0.166 RESID 112 (D): C 176.980 176.980 176.258 0.722 RESID 112 (D): CA 52.316 52.316 52.402 -0.086 RESID 112 (D): CB 39.066 39.066 38.786 0.280 RESID 112 (D): H 7.519 7.519 7.639 -0.120 RESID 113 (T): N 118.287 118.287 115.068 3.219 RESID 113 (T): HA 4.016 4.016 3.932 0.084 RESID 113 (T): C 176.393 176.393 175.853 0.540 RESID 113 (T): CA 65.145 65.145 65.451 -0.306 RESID 113 (T): CB 68.837 68.837 68.970 -0.133 RESID 113 (T): H 7.909 7.909 7.808 0.101 RESID 114 (N): N 115.932 115.932 117.347 -1.415 RESID 114 (N): HA 4.873 4.873 4.502 0.371 RESID 114 (N): C 176.650 176.650 176.470 0.180 RESID 114 (N): CA 51.994 51.994 53.218 -1.224 RESID 114 (N): CB 37.379 37.379 38.351 -0.972 RESID 114 (N): H 8.077 8.077 8.272 -0.195 RESID 115 (G): N 109.332 109.332 107.744 1.588 RESID 115 (G): C 174.800 174.800 174.615 0.185 RESID 115 (G): CA 47.476 47.476 45.611 1.865 RESID 115 (G): H 7.699 7.699 7.836 -0.137 RESID 116 (D): N 118.900 118.900 121.296 -2.396 RESID 116 (D): HA 4.571 4.571 4.550 0.021 RESID 116 (D): C 177.569 177.569 177.665 -0.096 RESID 116 (D): CA 53.370 53.370 54.919 -1.549 RESID 116 (D): CB 40.430 40.430 40.910 -0.480 RESID 116 (D): H 8.023 8.023 8.066 -0.043 RESID 117 (G): N 112.570 112.570 107.774 4.796 RESID 117 (G): C 173.200 173.200 173.842 -0.642 RESID 117 (G): CA 45.638 45.638 45.427 0.211 RESID 117 (G): H 10.370 10.370 9.129 1.241 RESID 118 (E): N 117.446 117.446 118.375 -0.929 RESID 118 (E): HA 4.920 4.920 4.936 -0.016 RESID 118 (E): C 174.368 174.368 175.020 -0.652 RESID 118 (E): CA 54.009 54.009 54.441 -0.432 RESID 118 (E): CB 33.717 33.717 34.057 -0.340 RESID 118 (E): H 7.912 7.912 7.547 0.365 RESID 119 (I): N 126.916 126.916 123.089 3.827 RESID 119 (I): HA 4.955 4.955 4.584 0.371 RESID 119 (I): C 175.569 175.569 175.163 0.406 RESID 119 (I): CA 59.779 59.779 60.696 -0.917 RESID 119 (I): CB 37.986 37.986 39.555 -1.569 RESID 119 (I): H 9.396 9.396 8.133 1.263 RESID 120 (S): N 124.347 124.347 121.356 2.991 RESID 120 (S): HA 4.880 4.880 4.705 0.175 RESID 120 (S): C 175.616 175.616 175.555 0.061 RESID 120 (S): CA 56.953 56.953 56.714 0.239 RESID 120 (S): CB 65.788 65.788 64.742 1.046 RESID 120 (S): H 9.274 9.274 8.997 0.277 RESID 121 (T): N 114.110 114.110 112.917 1.193 RESID 121 (T): HA 3.843 3.843 4.311 -0.468 RESID 121 (T): CA 66.940 66.940 64.705 2.235 RESID 121 (T): CB 67.965 67.965 68.742 -0.777 RESID 121 (T): H 8.793 8.793 8.366 0.427 RESID 122 (S): HA 4.242 4.242 4.504 -0.262 RESID 122 (S): C 177.216 177.216 176.615 0.601 RESID 122 (S): CA 62.340 62.340 60.025 2.316 RESID 122 (S): CB 62.340 62.340 63.200 -0.861 RESID 123 (E): N 123.363 123.363 121.613 1.750 RESID 123 (E): HA 4.231 4.231 4.251 -0.020 RESID 123 (E): C 180.458 180.458 178.050 2.408 RESID 123 (E): CA 58.708 58.708 58.827 -0.119 RESID 123 (E): CB 29.512 29.512 29.519 -0.007 RESID 123 (E): H 7.752 7.752 8.503 -0.751 RESID 124 (L): N 122.468 122.468 118.163 4.305 RESID 124 (L): HA 3.988 3.988 4.275 -0.287 RESID 124 (L): C 177.807 177.807 178.567 -0.760 RESID 124 (L): CA 57.972 57.972 56.685 1.287 RESID 124 (L): CB 41.353 41.353 41.470 -0.117 RESID 124 (L): H 8.815 8.815 7.541 1.274 RESID 125 (R): N 119.165 119.165 119.440 -0.275 RESID 125 (R): HA 3.696 3.696 3.876 -0.180 RESID 125 (R): C 178.343 178.343 178.468 -0.125 RESID 125 (R): CA 60.485 60.485 60.401 0.084 RESID 125 (R): CB 30.323 30.323 30.080 0.243 RESID 125 (R): H 8.340 8.340 7.621 0.719 RESID 126 (E): N 117.125 117.125 118.378 -1.253 RESID 126 (E): HA 4.179 4.179 4.056 0.123 RESID 126 (E): C 178.776 178.776 178.348 0.428 RESID 126 (E): CA 58.707 58.707 59.299 -0.592 RESID 126 (E): CB 29.607 29.607 28.872 0.735 RESID 126 (E): H 7.675 7.675 8.016 -0.341 RESID 127 (A): N 121.671 121.671 122.684 -1.013 RESID 127 (A): HA 3.870 3.870 3.744 0.126 RESID 127 (A): C 180.006 180.006 179.073 0.933 RESID 127 (A): CA 54.967 54.967 54.770 0.197 RESID 127 (A): CB 17.785 17.785 18.415 -0.630 RESID 127 (A): H 7.900 7.900 7.312 0.588 RESID 128 (M): N 115.083 115.083 118.332 -3.249 RESID 128 (M): HA 4.211 4.211 4.047 0.164 RESID 128 (M): C 178.160 178.160 177.888 0.272 RESID 128 (M): CA 57.670 57.670 58.407 -0.737 RESID 128 (M): CB 31.930 31.930 32.186 -0.256 RESID 128 (M): H 8.353 8.353 8.429 -0.076 RESID 129 (R): N 119.493 119.493 118.469 1.024 RESID 129 (R): HA 3.747 3.747 4.046 -0.299 RESID 129 (R): CA 59.320 59.320 58.601 0.719 RESID 129 (R): CB 29.812 29.812 28.910 0.902 RESID 129 (R): H 7.904 7.904 7.699 0.205 RESID 130 (K): HA 4.073 4.073 4.113 -0.040 RESID 130 (K): C 178.421 178.421 177.979 0.442 RESID 130 (K): CA 59.130 59.130 57.735 1.395 RESID 130 (K): CB 32.670 32.670 32.023 0.647 RESID 131 (L): N 118.200 118.200 119.500 -1.300 RESID 131 (L): HA 4.246 4.246 4.069 0.177 RESID 131 (L): C 178.363 178.363 177.750 0.613 RESID 131 (L): CA 57.177 57.177 56.649 0.528 RESID 131 (L): CB 43.352 43.352 42.799 0.553 RESID 131 (L): H 8.059 8.059 8.100 -0.041 RESID 132 (L): N 115.873 115.873 116.553 -0.680 RESID 132 (L): HA 4.416 4.416 3.879 0.537 RESID 132 (L): C 178.404 178.404 176.309 2.095 RESID 132 (L): CA 55.369 55.369 55.240 0.129 RESID 132 (L): CB 42.900 42.900 40.869 2.031 RESID 132 (L): H 8.292 8.292 7.894 0.398 RESID 133 (G): N 107.097 107.097 105.246 1.851 RESID 133 (G): CA 46.107 46.107 44.715 1.392 RESID 133 (G): H 7.672 7.672 7.855 -0.183 RESID 135 (Q): HA 4.326 4.326 4.303 0.023 RESID 135 (Q): C 175.917 175.917 175.429 0.488 RESID 135 (Q): CA 56.390 56.390 55.995 0.395 RESID 135 (Q): CB 29.390 29.390 29.346 0.044 RESID 136 (V): N 119.530 119.530 117.927 1.603 RESID 136 (V): HA 4.250 4.250 4.418 -0.168 RESID 136 (V): C 175.832 175.832 175.072 0.760 RESID 136 (V): CA 61.833 61.833 61.131 0.702 RESID 136 (V): CB 33.037 33.037 32.380 0.656 RESID 136 (V): H 7.878 7.878 8.201 -0.323 RESID 137 (G): N 112.040 112.040 113.599 -1.559 RESID 137 (G): CA 45.086 45.086 45.309 -0.223 RESID 137 (G): H 8.736 8.736 8.081 0.655 RESID 141 (I): HA 3.765 3.765 3.658 0.107 RESID 141 (I): C 176.974 176.974 176.392 0.582 RESID 141 (I): CA 63.180 63.180 63.066 0.114 RESID 141 (I): CB 36.740 36.740 37.150 -0.410 RESID 142 (E): N 118.989 118.989 117.712 1.277 RESID 142 (E): HA 3.955 3.955 4.044 -0.089 RESID 142 (E): C 179.211 179.211 177.192 2.019 RESID 142 (E): CA 59.384 59.384 58.235 1.149 RESID 142 (E): CB 29.116 29.116 29.247 -0.131 RESID 142 (E): H 8.067 8.067 8.522 -0.455 RESID 143 (E): N 117.954 117.954 117.858 0.096 RESID 143 (E): HA 4.045 4.045 4.210 -0.165 RESID 143 (E): C 178.455 178.455 178.319 0.136 RESID 143 (E): CA 59.228 59.228 58.559 0.669 RESID 143 (E): CB 29.628 29.628 29.561 0.067 RESID 143 (E): H 7.633 7.633 7.758 -0.125 RESID 144 (I): N 119.581 119.581 121.053 -1.472 RESID 144 (I): HA 3.805 3.805 3.788 0.017 RESID 144 (I): C 178.092 178.092 177.768 0.324 RESID 144 (I): CA 64.947 64.947 64.715 0.232 RESID 144 (I): CB 38.457 38.457 37.942 0.515 RESID 144 (I): H 7.598 7.598 7.702 -0.104 RESID 145 (I): N 116.702 116.702 120.603 -3.901 RESID 145 (I): HA 3.700 3.700 3.584 0.116 RESID 145 (I): C 177.184 177.184 177.110 0.074 RESID 145 (I): CA 64.377 64.377 65.175 -0.798 RESID 145 (I): CB 37.478 37.478 37.964 -0.486 RESID 145 (I): H 8.035 8.035 7.507 0.528 RESID 146 (R): N 118.923 118.923 118.012 0.911 RESID 146 (R): HA 4.091 4.091 3.945 0.146 RESID 146 (R): C 177.768 177.768 177.774 -0.006 RESID 146 (R): CA 59.241 59.241 59.658 -0.417 RESID 146 (R): CB 30.132 30.132 29.619 0.513 RESID 146 (R): H 7.554 7.554 8.131 -0.577 RESID 147 (D): N 116.963 116.963 118.690 -1.727 RESID 147 (D): HA 4.580 4.580 4.445 0.135 RESID 147 (D): C 177.272 177.272 178.834 -1.562 RESID 147 (D): CA 55.858 55.858 56.741 -0.883 RESID 147 (D): CB 41.799 41.799 40.655 1.144 RESID 147 (D): H 7.653 7.653 7.619 0.034 RESID 148 (V): N 113.980 113.980 118.488 -4.508 RESID 148 (V): HA 4.134 4.134 3.757 0.377 RESID 148 (V): C 176.607 176.607 177.675 -1.068 RESID 148 (V): CA 63.064 63.064 65.594 -2.530 RESID 148 (V): CB 32.842 32.842 31.620 1.222 RESID 148 (V): H 7.725 7.725 7.851 -0.126 RESID 149 (D): N 119.370 119.370 120.290 -0.920 RESID 149 (D): HA 4.737 4.737 4.689 0.048 RESID 149 (D): C 176.889 176.889 176.031 0.858 RESID 149 (D): CA 52.729 52.729 52.337 0.392 RESID 149 (D): CB 39.201 39.201 38.761 0.440 RESID 149 (D): H 7.964 7.964 8.671 -0.707 RESID 150 (L): N 126.597 126.597 121.430 5.167 RESID 150 (L): HA 4.127 4.127 4.174 -0.047 RESID 150 (L): C 178.431 178.431 177.736 0.695 RESID 150 (L): CA 57.443 57.443 55.806 1.637 RESID 150 (L): CB 42.547 42.547 41.342 1.205 RESID 150 (L): H 7.857 7.857 7.539 0.318 RESID 151 (N): N 112.525 112.525 117.935 -5.410 RESID 151 (N): HA 4.856 4.856 4.550 0.306 RESID 151 (N): C 176.665 176.665 176.384 0.281 RESID 151 (N): CA 51.684 51.684 54.547 -2.863 RESID 151 (N): CB 37.338 37.338 39.490 -2.152 RESID 151 (N): H 8.015 8.015 7.718 0.297 RESID 152 (G): N 108.895 108.895 108.025 0.870 RESID 152 (G): C 174.818 174.818 174.099 0.719 RESID 152 (G): CA 47.652 47.652 45.509 2.143 RESID 152 (G): H 7.623 7.623 8.016 -0.393 RESID 153 (D): N 118.899 118.899 118.126 0.773 RESID 153 (D): HA 4.569 4.569 4.713 -0.144 RESID 153 (D): C 177.770 177.770 177.440 0.330 RESID 153 (D): CA 53.422 53.422 53.308 0.114 RESID 153 (D): CB 40.612 40.612 40.999 -0.388 RESID 153 (D): H 8.025 8.025 8.185 -0.160 RESID 154 (G): N 112.922 112.922 110.242 2.680 RESID 154 (G): C 173.426 173.426 173.033 0.393 RESID 154 (G): CA 45.831 45.831 45.188 0.643 RESID 154 (G): H 10.378 10.378 8.317 2.061 RESID 155 (R): N 118.172 118.172 119.568 -1.396 RESID 155 (R): HA 4.915 4.915 4.919 -0.004 RESID 155 (R): C 174.500 174.500 174.175 0.325 RESID 155 (R): CA 53.847 53.847 54.710 -0.863 RESID 155 (R): CB 33.020 33.020 34.124 -1.104 RESID 155 (R): H 8.050 8.050 8.749 -0.699 RESID 156 (V): N 126.397 126.397 123.995 2.402 RESID 156 (V): HA 5.107 5.107 4.814 0.293 RESID 156 (V): C 175.615 175.615 174.677 0.938 RESID 156 (V): CA 61.303 61.303 60.593 0.710 RESID 156 (V): CB 32.915 32.915 32.306 0.610 RESID 156 (V): H 9.407 9.407 8.340 1.067 RESID 157 (D): N 127.907 127.907 127.824 0.083 RESID 157 (D): HA 5.174 5.174 4.799 0.375 RESID 157 (D): C 176.218 176.218 177.436 -1.218 RESID 157 (D): CA 52.653 52.653 52.872 -0.219 RESID 157 (D): CB 41.905 41.905 42.780 -0.875 RESID 157 (D): H 8.805 8.805 8.146 0.659 RESID 158 (F): N 118.693 118.693 119.893 -1.200 RESID 158 (F): HA 3.730 3.730 3.737 -0.007 RESID 158 (F): C 176.547 176.547 177.052 -0.505 RESID 158 (F): CA 62.579 62.579 61.132 1.447 RESID 158 (F): CB 38.636 38.636 39.314 -0.678 RESID 158 (F): H 8.836 8.836 8.359 0.477 RESID 159 (E): N 117.881 117.881 120.055 -2.174 RESID 159 (E): HA 3.760 3.760 4.029 -0.269 RESID 159 (E): C 180.429 180.429 178.524 1.905 RESID 159 (E): CA 60.258 60.258 59.651 0.606 RESID 159 (E): CB 28.882 28.882 28.896 -0.014 RESID 159 (E): H 8.159 8.159 8.659 -0.500 RESID 160 (E): N 120.813 120.813 118.388 2.425 RESID 160 (E): HA 4.042 4.042 4.017 0.025 RESID 160 (E): C 179.544 179.544 178.620 0.924 RESID 160 (E): CA 58.867 58.867 58.804 0.063 RESID 160 (E): CB 29.685 29.685 29.159 0.526 RESID 160 (E): H 8.583 8.583 8.741 -0.158 RESID 161 (F): N 123.389 123.389 120.122 3.267 RESID 161 (F): HA 4.035 4.035 4.131 -0.096 RESID 161 (F): C 176.432 176.432 177.478 -1.046 RESID 161 (F): CA 61.384 61.384 61.186 0.198 RESID 161 (F): CB 39.650 39.650 38.990 0.660 RESID 161 (F): H 8.835 8.835 7.527 1.308 RESID 162 (V): N 119.378 119.378 119.236 0.142 RESID 162 (V): HA 3.034 3.034 3.344 -0.310 RESID 162 (V): C 179.125 179.125 177.645 1.480 RESID 162 (V): CA 66.924 66.924 65.510 1.414 RESID 162 (V): CB 31.415 31.415 30.904 0.511 RESID 162 (V): H 8.474 8.474 7.228 1.246 RESID 163 (R): N 119.505 119.505 118.706 0.799 RESID 163 (R): HA 3.974 3.974 3.881 0.093 RESID 163 (R): C 178.602 178.602 177.418 1.184 RESID 163 (R): CA 59.250 59.250 58.809 0.441 RESID 163 (R): CB 29.451 29.451 30.034 -0.583 RESID 163 (R): H 7.513 7.513 7.373 0.140 RESID 164 (M): N 119.076 119.076 116.280 2.796 RESID 164 (M): HA 4.015 4.015 4.052 -0.037 RESID 164 (M): C 177.036 177.036 177.567 -0.531 RESID 164 (M): CA 58.674 58.674 57.925 0.750 RESID 164 (M): CB 32.734 32.734 32.472 0.262 RESID 164 (M): H 7.735 7.735 7.227 0.508 RESID 165 (M): N 114.128 114.128 116.390 -2.262 RESID 165 (M): HA 4.418 4.418 4.230 0.188 RESID 165 (M): C 176.607 176.607 176.769 -0.162 RESID 165 (M): CA 54.799 54.799 56.195 -1.396 RESID 165 (M): CB 32.119 32.119 32.719 -0.600 RESID 165 (M): H 7.482 7.482 7.324 0.158 RESID 166 (S): N 114.238 114.238 114.923 -0.685 RESID 166 (S): HA 4.590 4.590 4.344 0.246 RESID 166 (S): C 173.167 173.167 174.288 -1.121 RESID 166 (S): CA 58.521 58.521 58.489 0.032 RESID 166 (S): CB 64.174 64.174 64.010 0.164 RESID 166 (S): H 7.530 7.530 7.592 -0.062 N HA C CA CB H RESID 100 (G): 2.574 ----- -0.848 -0.105 ----- -0.110 RESID 101 (V): -4.889 0.173 -0.771 0.021 0.687 -0.447 RESID 102 (K): 2.619 -0.069 -0.146 0.384 0.673 0.239 RESID 103 (E): -1.041 0.067 0.672 0.681 -0.052 -0.335 RESID 104 (L): 0.940 -0.066 0.431 0.519 0.195 0.007 RESID 105 (R): 0.090 -0.172 0.319 -0.267 -0.838 -0.066 RESID 106 (D): 1.128 -0.040 0.799 0.237 -0.500 -0.619 RESID 107 (A): 1.083 -0.066 -1.257 -0.001 -0.315 0.545 RESID 108 (F): -0.911 -0.341 -0.042 0.866 0.669 0.556 RESID 109 (R): -4.066 0.241 0.471 -0.461 -0.087 -0.107 RESID 110 (E): -0.476 0.089 -0.226 -0.778 0.165 -0.198 RESID 111 (F): 1.678 0.350 -1.297 -2.297 0.302 0.196 RESID 112 (D): 0.654 -0.166 0.722 -0.086 0.280 -0.120 RESID 113 (T): 3.219 0.084 0.540 -0.306 -0.133 0.101 RESID 114 (N): -1.415 0.371 0.180 -1.224 -0.972 -0.195 RESID 115 (G): 1.588 ----- 0.185 1.865 ----- -0.137 RESID 116 (D): -2.396 0.021 -0.096 -1.549 -0.480 -0.043 RESID 117 (G): 4.796 ----- -0.642 0.211 ----- 1.241 RESID 118 (E): -0.929 -0.016 -0.652 -0.432 -0.340 0.365 RESID 119 (I): 3.827 0.371 0.406 -0.917 -1.569 1.263 RESID 120 (S): 2.991 0.175 0.061 0.239 1.046 0.277 RESID 121 (T): 1.193 -0.468 ----- 2.235 -0.777 0.427 RESID 122 (S): ----- -0.262 0.601 2.316 -0.861 ----- RESID 123 (E): 1.750 -0.020 2.408 -0.119 -0.007 -0.751 RESID 124 (L): 4.305 -0.287 -0.760 1.287 -0.117 1.274 RESID 125 (R): -0.275 -0.180 -0.125 0.084 0.243 0.719 RESID 126 (E): -1.253 0.123 0.428 -0.592 0.735 -0.341 RESID 127 (A): -1.013 0.126 0.933 0.197 -0.630 0.588 RESID 128 (M): -3.249 0.164 0.272 -0.737 -0.256 -0.076 RESID 129 (R): 1.024 -0.299 ----- 0.719 0.902 0.205 RESID 130 (K): ----- -0.040 0.442 1.395 0.647 ----- RESID 131 (L): -1.300 0.177 0.613 0.528 0.553 -0.041 RESID 132 (L): -0.680 0.537 2.095 0.129 2.031 0.398 RESID 133 (G): 1.851 ----- ----- 1.392 ----- -0.183 RESID 135 (Q): ----- 0.023 0.488 0.395 0.044 ----- RESID 136 (V): 1.603 -0.168 0.760 0.702 0.656 -0.323 RESID 137 (G): -1.559 ----- ----- -0.223 ----- 0.655 RESID 141 (I): ----- 0.107 0.582 0.114 -0.410 ----- RESID 142 (E): 1.277 -0.089 2.019 1.149 -0.131 -0.455 RESID 143 (E): 0.096 -0.165 0.136 0.669 0.067 -0.125 RESID 144 (I): -1.472 0.017 0.324 0.232 0.515 -0.104 RESID 145 (I): -3.901 0.116 0.074 -0.798 -0.486 0.528 RESID 146 (R): 0.911 0.146 -0.006 -0.417 0.513 -0.577 RESID 147 (D): -1.727 0.135 -1.562 -0.883 1.144 0.034 RESID 148 (V): -4.508 0.377 -1.068 -2.530 1.222 -0.126 RESID 149 (D): -0.920 0.048 0.858 0.392 0.440 -0.707 RESID 150 (L): 5.167 -0.047 0.695 1.637 1.205 0.318 RESID 151 (N): -5.410 0.306 0.281 -2.863 -2.152 0.297 RESID 152 (G): 0.870 ----- 0.719 2.143 ----- -0.393 RESID 153 (D): 0.773 -0.144 0.330 0.114 -0.388 -0.160 RESID 154 (G): 2.680 ----- 0.393 0.643 ----- 2.061 RESID 155 (R): -1.396 -0.004 0.325 -0.863 -1.104 -0.699 RESID 156 (V): 2.402 0.293 0.938 0.710 0.610 1.067 RESID 157 (D): 0.083 0.375 -1.218 -0.219 -0.875 0.659 RESID 158 (F): -1.200 -0.007 -0.505 1.447 -0.678 0.477 RESID 159 (E): -2.174 -0.269 1.905 0.606 -0.014 -0.500 RESID 160 (E): 2.425 0.025 0.924 0.063 0.526 -0.158 RESID 161 (F): 3.267 -0.096 -1.046 0.198 0.660 1.308 RESID 162 (V): 0.142 -0.310 1.480 1.414 0.511 1.246 RESID 163 (R): 0.799 0.093 1.184 0.441 -0.583 0.140 RESID 164 (M): 2.796 -0.037 -0.531 0.750 0.262 0.508 RESID 165 (M): -2.262 0.188 -0.162 -1.396 -0.600 0.158 RESID 166 (S): -0.685 0.246 -1.121 0.032 0.164 -0.062 DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 60 Average Difference: -0.237 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 71 Average Difference: -0.069 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 60 Average Difference: -0.209 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 64 Average Difference: -0.161 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 0.745 ppm Count: 57 Average Difference: -0.025 +/- 0.751 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 60 Average Difference: -0.171 +/- 0.578 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 121.679 -0.444 RESID 99 (I): HA 4.164 4.164 4.183 -0.019 RESID 99 (I): C 175.982 175.982 177.194 -1.212 RESID 99 (I): CA 61.700 61.700 64.091 -2.391 RESID 99 (I): CB 38.572 38.572 37.819 0.753 RESID 99 (I): H 8.045 8.045 9.082 -1.037 RESID 100 (G): N 112.837 112.837 107.220 5.617 RESID 100 (G): C 174.458 174.458 175.851 -1.393 RESID 100 (G): CA 45.249 45.249 45.023 0.226 RESID 100 (G): H 8.467 8.467 8.196 0.271 RESID 101 (V): N 119.763 119.763 118.371 1.392 RESID 101 (V): HA 3.944 3.944 3.929 0.015 RESID 101 (V): C 177.290 177.290 176.997 0.293 RESID 101 (V): CA 65.721 65.721 64.753 0.968 RESID 101 (V): CB 32.001 32.001 32.068 -0.067 RESID 101 (V): H 8.180 8.180 8.039 0.141 RESID 102 (K): N 121.994 121.994 121.663 0.331 RESID 102 (K): HA 4.018 4.018 4.025 -0.007 RESID 102 (K): C 178.292 178.292 178.319 -0.027 RESID 102 (K): CA 59.780 59.780 60.143 -0.363 RESID 102 (K): CB 32.459 32.459 31.739 0.720 RESID 102 (K): H 8.371 8.371 8.471 -0.100 RESID 103 (E): N 119.064 119.064 116.683 2.381 RESID 103 (E): HA 4.243 4.243 4.120 0.123 RESID 103 (E): C 179.983 179.983 178.875 1.108 RESID 103 (E): CA 59.947 59.947 59.441 0.506 RESID 103 (E): CB 29.194 29.194 29.131 0.063 RESID 103 (E): H 8.311 8.311 8.895 -0.584 RESID 104 (L): N 121.269 121.269 118.636 2.633 RESID 104 (L): HA 4.340 4.340 4.502 -0.162 RESID 104 (L): C 179.074 179.074 178.684 0.390 RESID 104 (L): CA 58.346 58.346 56.604 1.742 RESID 104 (L): CB 42.350 42.350 42.303 0.047 RESID 104 (L): H 8.314 8.314 7.196 1.118 RESID 105 (R): N 120.637 120.637 121.049 -0.412 RESID 105 (R): HA 4.029 4.029 4.236 -0.207 RESID 105 (R): C 178.887 178.887 178.575 0.312 RESID 105 (R): CA 59.688 59.688 60.152 -0.464 RESID 105 (R): CB 29.392 29.392 30.261 -0.869 RESID 105 (R): H 8.702 8.702 8.892 -0.190 RESID 106 (D): N 120.040 120.040 119.162 0.878 RESID 106 (D): HA 4.444 4.444 4.469 -0.025 RESID 106 (D): C 178.650 178.650 178.134 0.516 RESID 106 (D): CA 57.486 57.486 57.366 0.120 RESID 106 (D): CB 40.150 40.150 40.205 -0.055 RESID 106 (D): H 8.085 8.085 8.743 -0.658 RESID 107 (A): N 122.925 122.925 122.015 0.910 RESID 107 (A): HA 4.127 4.127 4.157 -0.030 RESID 107 (A): C 178.387 178.387 179.468 -1.081 RESID 107 (A): CA 54.965 54.965 54.852 0.113 RESID 107 (A): CB 18.229 18.229 18.660 -0.431 RESID 107 (A): H 7.962 7.962 7.699 0.263 RESID 108 (F): N 118.738 118.738 119.297 -0.559 RESID 108 (F): HA 3.089 3.089 3.499 -0.410 RESID 108 (F): C 176.894 176.894 177.118 -0.224 RESID 108 (F): CA 61.300 61.300 60.715 0.585 RESID 108 (F): CB 39.520 39.520 38.924 0.596 RESID 108 (F): H 8.392 8.392 7.759 0.633 RESID 109 (R): N 115.762 115.762 117.863 -2.101 RESID 109 (R): HA 3.984 3.984 3.831 0.153 RESID 109 (R): C 178.317 178.317 178.049 0.268 RESID 109 (R): CA 58.870 58.870 58.582 0.288 RESID 109 (R): CB 30.081 30.081 29.513 0.568 RESID 109 (R): H 7.748 7.748 7.641 0.107 RESID 110 (E): N 117.304 117.304 117.523 -0.219 RESID 110 (E): HA 3.964 3.964 3.936 0.028 RESID 110 (E): C 178.128 178.128 178.261 -0.133 RESID 110 (E): CA 58.373 58.373 58.481 -0.108 RESID 110 (E): CB 29.297 29.297 29.099 0.198 RESID 110 (E): H 7.437 7.437 7.284 0.153 RESID 111 (F): N 116.764 116.764 115.526 1.238 RESID 111 (F): HA 4.518 4.518 4.206 0.312 RESID 111 (F): C 176.554 176.554 177.255 -0.701 RESID 111 (F): CA 58.031 58.031 60.632 -2.601 RESID 111 (F): CB 39.258 39.258 38.979 0.279 RESID 111 (F): H 7.577 7.577 7.146 0.431 RESID 112 (D): N 118.644 118.644 118.871 -0.227 RESID 112 (D): HA 4.565 4.565 4.769 -0.204 RESID 112 (D): C 176.980 176.980 176.896 0.084 RESID 112 (D): CA 52.316 52.316 53.125 -0.809 RESID 112 (D): CB 39.066 39.066 39.045 0.021 RESID 112 (D): H 7.519 7.519 7.538 -0.019 RESID 113 (T): N 118.287 118.287 117.248 1.039 RESID 113 (T): HA 4.016 4.016 3.978 0.038 RESID 113 (T): C 176.393 176.393 175.616 0.777 RESID 113 (T): CA 65.145 65.145 65.625 -0.480 RESID 113 (T): CB 68.837 68.837 69.087 -0.250 RESID 113 (T): H 7.909 7.909 8.244 -0.335 RESID 114 (N): N 115.932 115.932 117.509 -1.577 RESID 114 (N): HA 4.873 4.873 4.520 0.353 RESID 114 (N): C 176.650 176.650 176.777 -0.127 RESID 114 (N): CA 51.994 51.994 53.679 -1.685 RESID 114 (N): CB 37.379 37.379 38.415 -1.036 RESID 114 (N): H 8.077 8.077 8.046 0.031 RESID 115 (G): N 109.332 109.332 107.490 1.842 RESID 115 (G): C 174.800 174.800 174.912 -0.112 RESID 115 (G): CA 47.476 47.476 45.233 2.243 RESID 115 (G): H 7.699 7.699 8.793 -1.094 RESID 116 (D): N 118.900 118.900 121.682 -2.782 RESID 116 (D): HA 4.571 4.571 4.488 0.083 RESID 116 (D): C 177.569 177.569 177.843 -0.274 RESID 116 (D): CA 53.370 53.370 54.156 -0.786 RESID 116 (D): CB 40.430 40.430 40.867 -0.437 RESID 116 (D): H 8.023 8.023 8.747 -0.724 RESID 117 (G): N 112.570 112.570 108.852 3.718 RESID 117 (G): C 173.200 173.200 173.425 -0.225 RESID 117 (G): CA 45.638 45.638 45.089 0.549 RESID 117 (G): H 10.370 10.370 9.046 1.324 RESID 118 (E): N 117.446 117.446 118.103 -0.657 RESID 118 (E): HA 4.920 4.920 5.022 -0.102 RESID 118 (E): C 174.368 174.368 174.956 -0.588 RESID 118 (E): CA 54.009 54.009 54.601 -0.592 RESID 118 (E): CB 33.717 33.717 34.182 -0.465 RESID 118 (E): H 7.912 7.912 8.900 -0.988 RESID 119 (I): N 126.916 126.916 122.608 4.308 RESID 119 (I): HA 4.955 4.955 4.793 0.162 RESID 119 (I): C 175.569 175.569 175.893 -0.324 RESID 119 (I): CA 59.779 59.779 58.685 1.094 RESID 119 (I): CB 37.986 37.986 37.160 0.826 RESID 119 (I): H 9.396 9.396 8.110 1.286 RESID 120 (S): N 124.347 124.347 122.057 2.290 RESID 120 (S): HA 4.880 4.880 4.688 0.193 RESID 120 (S): C 175.616 175.616 175.510 0.106 RESID 120 (S): CA 56.953 56.953 57.235 -0.282 RESID 120 (S): CB 65.788 65.788 65.178 0.610 RESID 120 (S): H 9.274 9.274 8.812 0.462 RESID 121 (T): N 114.110 114.110 111.155 2.955 RESID 121 (T): HA 3.843 3.843 4.298 -0.455 RESID 121 (T): CA 66.940 66.940 64.244 2.696 RESID 121 (T): CB 67.965 67.965 68.534 -0.569 RESID 121 (T): H 8.793 8.793 8.428 0.365 RESID 122 (S): HA 4.242 4.242 4.527 -0.285 RESID 122 (S): C 177.216 177.216 175.910 1.306 RESID 122 (S): CA 62.340 62.340 61.112 1.228 RESID 122 (S): CB 62.340 62.340 63.713 -1.373 RESID 123 (E): N 123.363 123.363 121.561 1.802 RESID 123 (E): HA 4.231 4.231 4.132 0.099 RESID 123 (E): C 180.458 180.458 178.691 1.767 RESID 123 (E): CA 58.708 58.708 58.727 -0.019 RESID 123 (E): CB 29.512 29.512 29.515 -0.003 RESID 123 (E): H 7.752 7.752 7.553 0.199 RESID 124 (L): N 122.468 122.468 119.373 3.095 RESID 124 (L): HA 3.988 3.988 4.135 -0.147 RESID 124 (L): C 177.807 177.807 178.587 -0.780 RESID 124 (L): CA 57.972 57.972 57.517 0.456 RESID 124 (L): CB 41.353 41.353 41.639 -0.286 RESID 124 (L): H 8.815 8.815 7.918 0.897 RESID 125 (R): N 119.165 119.165 119.380 -0.215 RESID 125 (R): HA 3.696 3.696 3.937 -0.241 RESID 125 (R): C 178.343 178.343 178.650 -0.307 RESID 125 (R): CA 60.485 60.485 59.333 1.152 RESID 125 (R): CB 30.323 30.323 29.595 0.728 RESID 125 (R): H 8.340 8.340 7.738 0.602 RESID 126 (E): N 117.125 117.125 117.772 -0.647 RESID 126 (E): HA 4.179 4.179 4.107 0.072 RESID 126 (E): C 178.776 178.776 178.335 0.441 RESID 126 (E): CA 58.707 58.707 59.083 -0.376 RESID 126 (E): CB 29.607 29.607 28.961 0.646 RESID 126 (E): H 7.675 7.675 7.988 -0.313 RESID 127 (A): N 121.671 121.671 122.034 -0.363 RESID 127 (A): HA 3.870 3.870 4.082 -0.212 RESID 127 (A): C 180.006 180.006 179.969 0.037 RESID 127 (A): CA 54.967 54.967 54.934 0.033 RESID 127 (A): CB 17.785 17.785 18.577 -0.792 RESID 127 (A): H 7.900 7.900 7.313 0.587 RESID 128 (M): N 115.083 115.083 117.585 -2.502 RESID 128 (M): HA 4.211 4.211 4.077 0.134 RESID 128 (M): C 178.160 178.160 178.327 -0.167 RESID 128 (M): CA 57.670 57.670 58.151 -0.481 RESID 128 (M): CB 31.930 31.930 31.416 0.514 RESID 128 (M): H 8.353 8.353 8.707 -0.354 RESID 129 (R): N 119.493 119.493 117.384 2.109 RESID 129 (R): HA 3.747 3.747 4.078 -0.331 RESID 129 (R): CA 59.320 59.320 58.614 0.706 RESID 129 (R): CB 29.812 29.812 29.833 -0.021 RESID 129 (R): H 7.904 7.904 7.833 0.071 RESID 130 (K): HA 4.073 4.073 4.146 -0.073 RESID 130 (K): C 178.421 178.421 178.141 0.280 RESID 130 (K): CA 59.130 59.130 58.306 0.824 RESID 130 (K): CB 32.670 32.670 32.781 -0.111 RESID 131 (L): N 118.200 118.200 119.247 -1.047 RESID 131 (L): HA 4.246 4.246 4.149 0.097 RESID 131 (L): C 178.363 178.363 177.862 0.501 RESID 131 (L): CA 57.177 57.177 57.047 0.130 RESID 131 (L): CB 43.352 43.352 42.707 0.645 RESID 131 (L): H 8.059 8.059 7.770 0.289 RESID 132 (L): N 115.873 115.873 115.022 0.851 RESID 132 (L): HA 4.416 4.416 3.839 0.577 RESID 132 (L): C 178.404 178.404 178.308 0.096 RESID 132 (L): CA 55.369 55.369 55.650 -0.281 RESID 132 (L): CB 42.900 42.900 39.972 2.928 RESID 132 (L): H 8.292 8.292 7.724 0.568 RESID 133 (G): N 107.097 107.097 107.073 0.024 RESID 133 (G): CA 46.107 46.107 46.502 -0.395 RESID 133 (G): H 7.672 7.672 8.668 -0.996 RESID 135 (Q): HA 4.326 4.326 4.473 -0.147 RESID 135 (Q): C 175.917 175.917 175.875 0.042 RESID 135 (Q): CA 56.390 56.390 55.308 1.082 RESID 135 (Q): CB 29.390 29.390 28.191 1.199 RESID 136 (V): N 119.530 119.530 122.009 -2.479 RESID 136 (V): HA 4.250 4.250 3.783 0.467 RESID 136 (V): C 175.832 175.832 176.912 -1.080 RESID 136 (V): CA 61.833 61.833 63.903 -2.070 RESID 136 (V): CB 33.037 33.037 32.059 0.978 RESID 136 (V): H 7.878 7.878 8.536 -0.658 RESID 137 (G): N 112.040 112.040 106.799 5.241 RESID 137 (G): CA 45.086 45.086 44.946 0.140 RESID 137 (G): H 8.736 8.736 8.323 0.413 RESID 141 (I): HA 3.765 3.765 3.829 -0.064 RESID 141 (I): C 176.974 176.974 176.691 0.283 RESID 141 (I): CA 63.180 63.180 64.563 -1.383 RESID 141 (I): CB 36.740 36.740 38.024 -1.284 RESID 142 (E): N 118.989 118.989 117.866 1.123 RESID 142 (E): HA 3.955 3.955 4.018 -0.063 RESID 142 (E): C 179.211 179.211 178.462 0.749 RESID 142 (E): CA 59.384 59.384 59.030 0.354 RESID 142 (E): CB 29.116 29.116 28.387 0.729 RESID 142 (E): H 8.067 8.067 8.969 -0.902 RESID 143 (E): N 117.954 117.954 118.955 -1.001 RESID 143 (E): HA 4.045 4.045 4.310 -0.265 RESID 143 (E): C 178.455 178.455 178.364 0.091 RESID 143 (E): CA 59.228 59.228 58.499 0.729 RESID 143 (E): CB 29.628 29.628 29.904 -0.276 RESID 143 (E): H 7.633 7.633 7.401 0.232 RESID 144 (I): N 119.581 119.581 121.665 -2.084 RESID 144 (I): HA 3.805 3.805 3.773 0.032 RESID 144 (I): C 178.092 178.092 177.799 0.293 RESID 144 (I): CA 64.947 64.947 65.314 -0.367 RESID 144 (I): CB 38.457 38.457 38.021 0.436 RESID 144 (I): H 7.598 7.598 7.975 -0.377 RESID 145 (I): N 116.702 116.702 120.611 -3.909 RESID 145 (I): HA 3.700 3.700 3.652 0.048 RESID 145 (I): C 177.184 177.184 177.012 0.172 RESID 145 (I): CA 64.377 64.377 64.507 -0.130 RESID 145 (I): CB 37.478 37.478 37.913 -0.435 RESID 145 (I): H 8.035 8.035 7.829 0.206 RESID 146 (R): N 118.923 118.923 119.533 -0.610 RESID 146 (R): HA 4.091 4.091 3.919 0.172 RESID 146 (R): C 177.768 177.768 178.115 -0.347 RESID 146 (R): CA 59.241 59.241 59.955 -0.714 RESID 146 (R): CB 30.132 30.132 29.843 0.289 RESID 146 (R): H 7.554 7.554 7.710 -0.156 RESID 147 (D): N 116.963 116.963 118.918 -1.955 RESID 147 (D): HA 4.580 4.580 4.449 0.131 RESID 147 (D): C 177.272 177.272 179.088 -1.816 RESID 147 (D): CA 55.858 55.858 56.944 -1.086 RESID 147 (D): CB 41.799 41.799 40.593 1.206 RESID 147 (D): H 7.653 7.653 7.712 -0.059 RESID 148 (V): N 113.980 113.980 118.825 -4.845 RESID 148 (V): HA 4.134 4.134 3.777 0.357 RESID 148 (V): C 176.607 176.607 177.483 -0.876 RESID 148 (V): CA 63.064 63.064 65.668 -2.604 RESID 148 (V): CB 32.842 32.842 31.911 0.931 RESID 148 (V): H 7.725 7.725 8.226 -0.501 RESID 149 (D): N 119.370 119.370 120.501 -1.131 RESID 149 (D): HA 4.737 4.737 4.662 0.075 RESID 149 (D): C 176.889 176.889 175.793 1.096 RESID 149 (D): CA 52.729 52.729 52.385 0.345 RESID 149 (D): CB 39.201 39.201 39.028 0.173 RESID 149 (D): H 7.964 7.964 8.793 -0.828 RESID 150 (L): N 126.597 126.597 121.211 5.386 RESID 150 (L): HA 4.127 4.127 4.214 -0.087 RESID 150 (L): C 178.431 178.431 177.684 0.747 RESID 150 (L): CA 57.443 57.443 55.998 1.445 RESID 150 (L): CB 42.547 42.547 41.447 1.100 RESID 150 (L): H 7.857 7.857 7.687 0.170 RESID 151 (N): N 112.525 112.525 118.281 -5.756 RESID 151 (N): HA 4.856 4.856 4.636 0.220 RESID 151 (N): C 176.665 176.665 176.652 0.013 RESID 151 (N): CA 51.684 51.684 54.097 -2.413 RESID 151 (N): CB 37.338 37.338 39.638 -2.300 RESID 151 (N): H 8.015 8.015 7.746 0.269 RESID 152 (G): N 108.895 108.895 108.520 0.375 RESID 152 (G): C 174.818 174.818 174.010 0.808 RESID 152 (G): CA 47.652 47.652 45.676 1.976 RESID 152 (G): H 7.623 7.623 7.898 -0.275 RESID 153 (D): N 118.899 118.899 117.961 0.938 RESID 153 (D): HA 4.569 4.569 4.735 -0.166 RESID 153 (D): C 177.770 177.770 176.955 0.815 RESID 153 (D): CA 53.422 53.422 52.985 0.437 RESID 153 (D): CB 40.612 40.612 41.023 -0.411 RESID 153 (D): H 8.025 8.025 8.179 -0.154 RESID 154 (G): N 112.922 112.922 109.321 3.601 RESID 154 (G): C 173.426 173.426 173.585 -0.159 RESID 154 (G): CA 45.831 45.831 45.163 0.668 RESID 154 (G): H 10.378 10.378 8.454 1.924 RESID 155 (R): N 118.172 118.172 118.043 0.129 RESID 155 (R): HA 4.915 4.915 4.912 0.003 RESID 155 (R): C 174.500 174.500 174.579 -0.079 RESID 155 (R): CA 53.847 53.847 54.642 -0.794 RESID 155 (R): CB 33.020 33.020 35.053 -2.033 RESID 155 (R): H 8.050 8.050 8.559 -0.509 RESID 156 (V): N 126.397 126.397 120.999 5.398 RESID 156 (V): HA 5.107 5.107 4.820 0.287 RESID 156 (V): C 175.615 175.615 175.434 0.181 RESID 156 (V): CA 61.303 61.303 61.168 0.135 RESID 156 (V): CB 32.915 32.915 33.295 -0.380 RESID 156 (V): H 9.407 9.407 8.180 1.227 RESID 157 (D): N 127.907 127.907 126.645 1.262 RESID 157 (D): HA 5.174 5.174 4.889 0.285 RESID 157 (D): C 176.218 176.218 177.014 -0.796 RESID 157 (D): CA 52.653 52.653 52.530 0.123 RESID 157 (D): CB 41.905 41.905 42.066 -0.161 RESID 157 (D): H 8.805 8.805 7.846 0.959 RESID 158 (F): N 118.693 118.693 119.475 -0.782 RESID 158 (F): HA 3.730 3.730 3.543 0.187 RESID 158 (F): C 176.547 176.547 177.033 -0.486 RESID 158 (F): CA 62.579 62.579 61.497 1.082 RESID 158 (F): CB 38.636 38.636 39.178 -0.542 RESID 158 (F): H 8.836 8.836 8.716 0.120 RESID 159 (E): N 117.881 117.881 118.569 -0.688 RESID 159 (E): HA 3.760 3.760 3.816 -0.056 RESID 159 (E): C 180.429 180.429 178.994 1.435 RESID 159 (E): CA 60.258 60.258 59.984 0.274 RESID 159 (E): CB 28.882 28.882 29.261 -0.379 RESID 159 (E): H 8.159 8.159 8.624 -0.465 RESID 160 (E): N 120.813 120.813 119.558 1.255 RESID 160 (E): HA 4.042 4.042 3.975 0.067 RESID 160 (E): C 179.544 179.544 179.003 0.541 RESID 160 (E): CA 58.867 58.867 58.925 -0.058 RESID 160 (E): CB 29.685 29.685 29.477 0.208 RESID 160 (E): H 8.583 8.583 9.369 -0.786 RESID 161 (F): N 123.389 123.389 120.106 3.283 RESID 161 (F): HA 4.035 4.035 4.152 -0.117 RESID 161 (F): C 176.432 176.432 177.584 -1.152 RESID 161 (F): CA 61.384 61.384 61.102 0.282 RESID 161 (F): CB 39.650 39.650 39.202 0.448 RESID 161 (F): H 8.835 8.835 7.957 0.878 RESID 162 (V): N 119.378 119.378 119.562 -0.184 RESID 162 (V): HA 3.034 3.034 3.361 -0.327 RESID 162 (V): C 179.125 179.125 177.967 1.158 RESID 162 (V): CA 66.924 66.924 65.962 0.963 RESID 162 (V): CB 31.415 31.415 30.919 0.496 RESID 162 (V): H 8.474 8.474 7.429 1.045 RESID 163 (R): N 119.505 119.505 119.285 0.220 RESID 163 (R): HA 3.974 3.974 3.921 0.053 RESID 163 (R): C 178.602 178.602 178.177 0.425 RESID 163 (R): CA 59.250 59.250 58.793 0.457 RESID 163 (R): CB 29.451 29.451 29.343 0.108 RESID 163 (R): H 7.513 7.513 8.246 -0.733 RESID 164 (M): N 119.076 119.076 117.565 1.511 RESID 164 (M): HA 4.015 4.015 4.173 -0.158 RESID 164 (M): C 177.036 177.036 177.779 -0.743 RESID 164 (M): CA 58.674 58.674 57.937 0.737 RESID 164 (M): CB 32.734 32.734 31.572 1.162 RESID 164 (M): H 7.735 7.735 7.271 0.464 RESID 165 (M): N 114.128 114.128 119.345 -5.217 RESID 165 (M): HA 4.418 4.418 4.154 0.264 RESID 165 (M): C 176.607 176.607 178.566 -1.959 RESID 165 (M): CA 54.799 54.799 56.706 -1.907 RESID 165 (M): CB 32.119 32.119 31.479 0.640 RESID 165 (M): H 7.482 7.482 8.348 -0.866 RESID 166 (S): N 114.238 114.238 113.633 0.605 RESID 166 (S): HA 4.590 4.590 4.256 0.334 RESID 166 (S): C 173.167 173.167 174.787 -1.620 RESID 166 (S): CA 58.521 58.521 59.857 -1.336 RESID 166 (S): CB 64.174 64.174 63.559 0.615 RESID 166 (S): H 7.530 7.530 7.626 -0.096 N HA C CA CB H RESID 100 (G): 5.617 ----- -1.393 0.226 ----- 0.271 RESID 101 (V): 1.392 0.015 0.293 0.968 -0.067 0.141 RESID 102 (K): 0.331 -0.007 -0.027 -0.363 0.720 -0.100 RESID 103 (E): 2.381 0.123 1.108 0.506 0.063 -0.584 RESID 104 (L): 2.633 -0.162 0.390 1.742 0.047 1.118 RESID 105 (R): -0.412 -0.207 0.312 -0.464 -0.869 -0.190 RESID 106 (D): 0.878 -0.025 0.516 0.120 -0.055 -0.658 RESID 107 (A): 0.910 -0.030 -1.081 0.113 -0.431 0.263 RESID 108 (F): -0.559 -0.410 -0.224 0.585 0.596 0.633 RESID 109 (R): -2.101 0.153 0.268 0.288 0.568 0.107 RESID 110 (E): -0.219 0.028 -0.133 -0.108 0.198 0.153 RESID 111 (F): 1.238 0.312 -0.701 -2.601 0.279 0.431 RESID 112 (D): -0.227 -0.204 0.084 -0.809 0.021 -0.019 RESID 113 (T): 1.039 0.038 0.777 -0.480 -0.250 -0.335 RESID 114 (N): -1.577 0.353 -0.127 -1.685 -1.036 0.031 RESID 115 (G): 1.842 ----- -0.112 2.243 ----- -1.094 RESID 116 (D): -2.782 0.083 -0.274 -0.786 -0.437 -0.724 RESID 117 (G): 3.718 ----- -0.225 0.549 ----- 1.324 RESID 118 (E): -0.657 -0.102 -0.588 -0.592 -0.465 -0.988 RESID 119 (I): 4.308 0.162 -0.324 1.094 0.826 1.286 RESID 120 (S): 2.290 0.193 0.106 -0.282 0.610 0.462 RESID 121 (T): 2.955 -0.455 ----- 2.696 -0.569 0.365 RESID 122 (S): ----- -0.285 1.306 1.228 -1.373 ----- RESID 123 (E): 1.802 0.099 1.767 -0.019 -0.003 0.199 RESID 124 (L): 3.095 -0.147 -0.780 0.456 -0.286 0.897 RESID 125 (R): -0.215 -0.241 -0.307 1.152 0.728 0.602 RESID 126 (E): -0.647 0.072 0.441 -0.376 0.646 -0.313 RESID 127 (A): -0.363 -0.212 0.037 0.033 -0.792 0.587 RESID 128 (M): -2.502 0.134 -0.167 -0.481 0.514 -0.354 RESID 129 (R): 2.109 -0.331 ----- 0.706 -0.021 0.071 RESID 130 (K): ----- -0.073 0.280 0.824 -0.111 ----- RESID 131 (L): -1.047 0.097 0.501 0.130 0.645 0.289 RESID 132 (L): 0.851 0.577 0.096 -0.281 2.928 0.568 RESID 133 (G): 0.024 ----- ----- -0.395 ----- -0.996 RESID 135 (Q): ----- -0.147 0.042 1.082 1.199 ----- RESID 136 (V): -2.479 0.467 -1.080 -2.070 0.978 -0.658 RESID 137 (G): 5.241 ----- ----- 0.140 ----- 0.413 RESID 141 (I): ----- -0.064 0.283 -1.383 -1.284 ----- RESID 142 (E): 1.123 -0.063 0.749 0.354 0.729 -0.902 RESID 143 (E): -1.001 -0.265 0.091 0.729 -0.276 0.232 RESID 144 (I): -2.084 0.032 0.293 -0.367 0.436 -0.377 RESID 145 (I): -3.909 0.048 0.172 -0.130 -0.435 0.206 RESID 146 (R): -0.610 0.172 -0.347 -0.714 0.289 -0.156 RESID 147 (D): -1.955 0.131 -1.816 -1.086 1.206 -0.059 RESID 148 (V): -4.845 0.357 -0.876 -2.604 0.931 -0.501 RESID 149 (D): -1.131 0.075 1.096 0.345 0.173 -0.828 RESID 150 (L): 5.386 -0.087 0.747 1.445 1.100 0.170 RESID 151 (N): -5.756 0.220 0.013 -2.413 -2.300 0.269 RESID 152 (G): 0.375 ----- 0.808 1.976 ----- -0.275 RESID 153 (D): 0.938 -0.166 0.815 0.437 -0.411 -0.154 RESID 154 (G): 3.601 ----- -0.159 0.668 ----- 1.924 RESID 155 (R): 0.129 0.003 -0.079 -0.794 -2.033 -0.509 RESID 156 (V): 5.398 0.287 0.181 0.135 -0.380 1.227 RESID 157 (D): 1.262 0.285 -0.796 0.123 -0.161 0.959 RESID 158 (F): -0.782 0.187 -0.486 1.082 -0.542 0.120 RESID 159 (E): -0.688 -0.056 1.435 0.274 -0.379 -0.465 RESID 160 (E): 1.255 0.067 0.541 -0.058 0.208 -0.786 RESID 161 (F): 3.283 -0.117 -1.152 0.282 0.448 0.878 RESID 162 (V): -0.184 -0.327 1.158 0.963 0.496 1.045 RESID 163 (R): 0.220 0.053 0.425 0.457 0.108 -0.733 RESID 164 (M): 1.511 -0.158 -0.743 0.737 1.162 0.464 RESID 165 (M): -5.217 0.264 -1.959 -1.907 0.640 -0.866 RESID 166 (S): 0.605 0.334 -1.620 -1.336 0.615 -0.096 DATA CS_STAT_INFO N RMS: 2.506 ppm Count: 60 Average Difference: -0.422 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 71 Average Difference: -0.067 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 60 Average Difference: 0.028 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 64 Average Difference: 0.001 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 0.838 ppm Count: 57 Average Difference: -0.103 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 60 Average Difference: -0.049 +/- 0.676 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 121.814 -0.579 RESID 99 (I): HA 4.164 4.164 3.801 0.363 RESID 99 (I): C 175.982 175.982 176.809 -0.827 RESID 99 (I): CA 61.700 61.700 62.831 -1.131 RESID 99 (I): CB 38.572 38.572 38.856 -0.284 RESID 99 (I): H 8.045 8.045 8.329 -0.284 RESID 100 (G): N 112.837 112.837 116.149 -3.312 RESID 100 (G): C 174.458 174.458 175.449 -0.991 RESID 100 (G): CA 45.249 45.249 45.265 -0.016 RESID 100 (G): H 8.467 8.467 8.583 -0.116 RESID 101 (V): N 119.763 119.763 125.880 -6.117 RESID 101 (V): HA 3.944 3.944 3.757 0.187 RESID 101 (V): C 177.290 177.290 177.544 -0.254 RESID 101 (V): CA 65.721 65.721 65.172 0.549 RESID 101 (V): CB 32.001 32.001 31.314 0.687 RESID 101 (V): H 8.180 8.180 8.501 -0.321 RESID 102 (K): N 121.994 121.994 121.656 0.338 RESID 102 (K): HA 4.018 4.018 3.945 0.073 RESID 102 (K): C 178.292 178.292 178.194 0.098 RESID 102 (K): CA 59.780 59.780 60.623 -0.843 RESID 102 (K): CB 32.459 32.459 32.215 0.244 RESID 102 (K): H 8.371 8.371 7.557 0.814 RESID 103 (E): N 119.064 119.064 119.040 0.024 RESID 103 (E): HA 4.243 4.243 4.152 0.091 RESID 103 (E): C 179.983 179.983 179.510 0.473 RESID 103 (E): CA 59.947 59.947 59.294 0.653 RESID 103 (E): CB 29.194 29.194 28.835 0.359 RESID 103 (E): H 8.311 8.311 8.400 -0.089 RESID 104 (L): N 121.269 121.269 119.918 1.351 RESID 104 (L): HA 4.340 4.340 4.379 -0.039 RESID 104 (L): C 179.074 179.074 179.035 0.039 RESID 104 (L): CA 58.346 58.346 58.530 -0.184 RESID 104 (L): CB 42.350 42.350 42.075 0.274 RESID 104 (L): H 8.314 8.314 8.059 0.255 RESID 105 (R): N 120.637 120.637 120.600 0.037 RESID 105 (R): HA 4.029 4.029 4.239 -0.210 RESID 105 (R): C 178.887 178.887 178.534 0.353 RESID 105 (R): CA 59.688 59.688 59.997 -0.309 RESID 105 (R): CB 29.392 29.392 30.133 -0.741 RESID 105 (R): H 8.702 8.702 8.766 -0.064 RESID 106 (D): N 120.040 120.040 119.695 0.345 RESID 106 (D): HA 4.444 4.444 4.402 0.042 RESID 106 (D): C 178.650 178.650 178.364 0.286 RESID 106 (D): CA 57.486 57.486 57.456 0.030 RESID 106 (D): CB 40.150 40.150 40.206 -0.056 RESID 106 (D): H 8.085 8.085 8.806 -0.721 RESID 107 (A): N 122.925 122.925 123.076 -0.151 RESID 107 (A): HA 4.127 4.127 4.032 0.095 RESID 107 (A): C 178.387 178.387 179.273 -0.886 RESID 107 (A): CA 54.965 54.965 54.755 0.210 RESID 107 (A): CB 18.229 18.229 18.906 -0.677 RESID 107 (A): H 7.962 7.962 7.540 0.422 RESID 108 (F): N 118.738 118.738 119.694 -0.956 RESID 108 (F): HA 3.089 3.089 3.548 -0.459 RESID 108 (F): C 176.894 176.894 177.055 -0.161 RESID 108 (F): CA 61.300 61.300 60.629 0.671 RESID 108 (F): CB 39.520 39.520 38.915 0.605 RESID 108 (F): H 8.392 8.392 7.908 0.484 RESID 109 (R): N 115.762 115.762 119.554 -3.792 RESID 109 (R): HA 3.984 3.984 4.003 -0.019 RESID 109 (R): C 178.317 178.317 177.705 0.612 RESID 109 (R): CA 58.870 58.870 58.719 0.150 RESID 109 (R): CB 30.081 30.081 30.110 -0.029 RESID 109 (R): H 7.748 7.748 8.284 -0.536 RESID 110 (E): N 117.304 117.304 118.067 -0.763 RESID 110 (E): HA 3.964 3.964 3.876 0.088 RESID 110 (E): C 178.128 178.128 178.475 -0.347 RESID 110 (E): CA 58.373 58.373 59.065 -0.692 RESID 110 (E): CB 29.297 29.297 29.455 -0.158 RESID 110 (E): H 7.437 7.437 7.809 -0.372 RESID 111 (F): N 116.764 116.764 116.021 0.743 RESID 111 (F): HA 4.518 4.518 4.184 0.334 RESID 111 (F): C 176.554 176.554 176.844 -0.290 RESID 111 (F): CA 58.031 58.031 60.293 -2.262 RESID 111 (F): CB 39.258 39.258 38.834 0.424 RESID 111 (F): H 7.577 7.577 7.140 0.437 RESID 112 (D): N 118.644 118.644 119.203 -0.559 RESID 112 (D): HA 4.565 4.565 4.514 0.051 RESID 112 (D): C 176.980 176.980 176.874 0.106 RESID 112 (D): CA 52.316 52.316 55.563 -3.247 RESID 112 (D): CB 39.066 39.066 39.653 -0.587 RESID 112 (D): H 7.519 7.519 7.605 -0.086 RESID 113 (T): N 118.287 118.287 118.405 -0.118 RESID 113 (T): HA 4.016 4.016 4.300 -0.284 RESID 113 (T): C 176.393 176.393 175.312 1.081 RESID 113 (T): CA 65.145 65.145 64.520 0.625 RESID 113 (T): CB 68.837 68.837 69.461 -0.624 RESID 113 (T): H 7.909 7.909 8.247 -0.338 RESID 114 (N): N 115.932 115.932 118.687 -2.755 RESID 114 (N): HA 4.873 4.873 4.721 0.152 RESID 114 (N): C 176.650 176.650 176.180 0.470 RESID 114 (N): CA 51.994 51.994 53.102 -1.108 RESID 114 (N): CB 37.379 37.379 38.345 -0.966 RESID 114 (N): H 8.077 8.077 8.064 0.013 RESID 115 (G): N 109.332 109.332 108.314 1.018 RESID 115 (G): C 174.800 174.800 175.023 -0.223 RESID 115 (G): CA 47.476 47.476 45.398 2.078 RESID 115 (G): H 7.699 7.699 8.264 -0.565 RESID 116 (D): N 118.900 118.900 120.530 -1.630 RESID 116 (D): HA 4.571 4.571 4.537 0.034 RESID 116 (D): C 177.569 177.569 177.858 -0.289 RESID 116 (D): CA 53.370 53.370 53.669 -0.299 RESID 116 (D): CB 40.430 40.430 40.700 -0.270 RESID 116 (D): H 8.023 8.023 9.019 -0.996 RESID 117 (G): N 112.570 112.570 108.501 4.069 RESID 117 (G): C 173.200 173.200 173.279 -0.079 RESID 117 (G): CA 45.638 45.638 45.444 0.194 RESID 117 (G): H 10.370 10.370 8.823 1.547 RESID 118 (E): N 117.446 117.446 117.037 0.409 RESID 118 (E): HA 4.920 4.920 5.249 -0.329 RESID 118 (E): C 174.368 174.368 174.695 -0.327 RESID 118 (E): CA 54.009 54.009 54.095 -0.086 RESID 118 (E): CB 33.717 33.717 33.492 0.224 RESID 118 (E): H 7.912 7.912 8.334 -0.422 RESID 119 (I): N 126.916 126.916 121.324 5.592 RESID 119 (I): HA 4.955 4.955 4.825 0.130 RESID 119 (I): C 175.569 175.569 175.403 0.166 RESID 119 (I): CA 59.779 59.779 58.954 0.825 RESID 119 (I): CB 37.986 37.986 38.761 -0.775 RESID 119 (I): H 9.396 9.396 8.149 1.247 RESID 120 (S): N 124.347 124.347 121.359 2.988 RESID 120 (S): HA 4.880 4.880 4.921 -0.041 RESID 120 (S): C 175.616 175.616 175.806 -0.190 RESID 120 (S): CA 56.953 56.953 56.764 0.189 RESID 120 (S): CB 65.788 65.788 65.483 0.305 RESID 120 (S): H 9.274 9.274 8.696 0.578 RESID 121 (T): N 114.110 114.110 113.904 0.206 RESID 121 (T): HA 3.843 3.843 4.089 -0.246 RESID 121 (T): CA 66.940 66.940 65.856 1.084 RESID 121 (T): CB 67.965 67.965 68.421 -0.456 RESID 121 (T): H 8.793 8.793 8.850 -0.057 RESID 122 (S): HA 4.242 4.242 4.263 -0.021 RESID 122 (S): C 177.216 177.216 176.107 1.109 RESID 122 (S): CA 62.340 62.340 60.579 1.761 RESID 122 (S): CB 62.340 62.340 62.969 -0.629 RESID 123 (E): N 123.363 123.363 121.031 2.332 RESID 123 (E): HA 4.231 4.231 4.269 -0.038 RESID 123 (E): C 180.458 180.458 178.408 2.050 RESID 123 (E): CA 58.708 58.708 58.449 0.259 RESID 123 (E): CB 29.512 29.512 30.150 -0.638 RESID 123 (E): H 7.752 7.752 7.432 0.320 RESID 124 (L): N 122.468 122.468 121.522 0.946 RESID 124 (L): HA 3.988 3.988 3.966 0.022 RESID 124 (L): C 177.807 177.807 178.229 -0.422 RESID 124 (L): CA 57.972 57.972 58.107 -0.135 RESID 124 (L): CB 41.353 41.353 42.159 -0.806 RESID 124 (L): H 8.815 8.815 8.544 0.271 RESID 125 (R): N 119.165 119.165 119.224 -0.059 RESID 125 (R): HA 3.696 3.696 3.883 -0.187 RESID 125 (R): C 178.343 178.343 178.172 0.171 RESID 125 (R): CA 60.485 60.485 59.949 0.536 RESID 125 (R): CB 30.323 30.323 30.113 0.210 RESID 125 (R): H 8.340 8.340 8.199 0.141 RESID 126 (E): N 117.125 117.125 116.738 0.387 RESID 126 (E): HA 4.179 4.179 4.136 0.043 RESID 126 (E): C 178.776 178.776 177.607 1.169 RESID 126 (E): CA 58.707 58.707 58.575 0.132 RESID 126 (E): CB 29.607 29.607 29.312 0.295 RESID 126 (E): H 7.675 7.675 7.889 -0.214 RESID 127 (A): N 121.671 121.671 122.342 -0.671 RESID 127 (A): HA 3.870 3.870 4.250 -0.380 RESID 127 (A): C 180.006 180.006 178.925 1.081 RESID 127 (A): CA 54.967 54.967 54.570 0.397 RESID 127 (A): CB 17.785 17.785 19.079 -1.294 RESID 127 (A): H 7.900 7.900 7.824 0.076 RESID 128 (M): N 115.083 115.083 118.772 -3.689 RESID 128 (M): HA 4.211 4.211 4.030 0.181 RESID 128 (M): C 178.160 178.160 178.397 -0.237 RESID 128 (M): CA 57.670 57.670 59.294 -1.623 RESID 128 (M): CB 31.930 31.930 32.439 -0.509 RESID 128 (M): H 8.353 8.353 8.469 -0.116 RESID 129 (R): N 119.493 119.493 119.023 0.470 RESID 129 (R): HA 3.747 3.747 4.140 -0.393 RESID 129 (R): CA 59.320 59.320 58.847 0.473 RESID 129 (R): CB 29.812 29.812 29.732 0.080 RESID 129 (R): H 7.904 7.904 8.334 -0.430 RESID 130 (K): HA 4.073 4.073 4.216 -0.143 RESID 130 (K): C 178.421 178.421 178.094 0.327 RESID 130 (K): CA 59.130 59.130 57.541 1.589 RESID 130 (K): CB 32.670 32.670 32.822 -0.152 RESID 131 (L): N 118.200 118.200 120.817 -2.617 RESID 131 (L): HA 4.246 4.246 4.197 0.049 RESID 131 (L): C 178.363 178.363 177.508 0.855 RESID 131 (L): CA 57.177 57.177 56.479 0.698 RESID 131 (L): CB 43.352 43.352 42.607 0.745 RESID 131 (L): H 8.059 8.059 8.329 -0.270 RESID 132 (L): N 115.873 115.873 117.056 -1.183 RESID 132 (L): HA 4.416 4.416 3.986 0.430 RESID 132 (L): C 178.404 178.404 177.332 1.072 RESID 132 (L): CA 55.369 55.369 55.438 -0.069 RESID 132 (L): CB 42.900 42.900 41.076 1.824 RESID 132 (L): H 8.292 8.292 7.715 0.577 RESID 133 (G): N 107.097 107.097 104.583 2.514 RESID 133 (G): CA 46.107 46.107 46.057 0.050 RESID 133 (G): H 7.672 7.672 8.285 -0.613 RESID 135 (Q): HA 4.326 4.326 4.019 0.307 RESID 135 (Q): C 175.917 175.917 176.921 -1.004 RESID 135 (Q): CA 56.390 56.390 58.653 -2.263 RESID 135 (Q): CB 29.390 29.390 29.004 0.386 RESID 136 (V): N 119.530 119.530 114.964 4.566 RESID 136 (V): HA 4.250 4.250 4.068 0.182 RESID 136 (V): C 175.832 175.832 175.783 0.049 RESID 136 (V): CA 61.833 61.833 61.590 0.243 RESID 136 (V): CB 33.037 33.037 29.615 3.422 RESID 136 (V): H 7.878 7.878 7.798 0.080 RESID 137 (G): N 112.040 112.040 109.277 2.763 RESID 137 (G): CA 45.086 45.086 45.474 -0.389 RESID 137 (G): H 8.736 8.736 7.553 1.183 RESID 141 (I): HA 3.765 3.765 3.993 -0.228 RESID 141 (I): C 176.974 176.974 177.105 -0.131 RESID 141 (I): CA 63.180 63.180 61.093 2.087 RESID 141 (I): CB 36.740 36.740 37.688 -0.948 RESID 142 (E): N 118.989 118.989 119.425 -0.436 RESID 142 (E): HA 3.955 3.955 3.954 0.001 RESID 142 (E): C 179.211 179.211 177.966 1.245 RESID 142 (E): CA 59.384 59.384 59.512 -0.128 RESID 142 (E): CB 29.116 29.116 28.753 0.362 RESID 142 (E): H 8.067 8.067 8.815 -0.748 RESID 143 (E): N 117.954 117.954 118.023 -0.069 RESID 143 (E): HA 4.045 4.045 4.187 -0.142 RESID 143 (E): C 178.455 178.455 178.763 -0.308 RESID 143 (E): CA 59.228 59.228 58.751 0.477 RESID 143 (E): CB 29.628 29.628 29.578 0.050 RESID 143 (E): H 7.633 7.633 7.599 0.034 RESID 144 (I): N 119.581 119.581 120.681 -1.100 RESID 144 (I): HA 3.805 3.805 3.625 0.180 RESID 144 (I): C 178.092 178.092 177.912 0.180 RESID 144 (I): CA 64.947 64.947 64.596 0.351 RESID 144 (I): CB 38.457 38.457 37.899 0.558 RESID 144 (I): H 7.598 7.598 7.167 0.431 RESID 145 (I): N 116.702 116.702 120.147 -3.445 RESID 145 (I): HA 3.700 3.700 3.670 0.030 RESID 145 (I): C 177.184 177.184 176.650 0.534 RESID 145 (I): CA 64.377 64.377 62.936 1.441 RESID 145 (I): CB 37.478 37.478 37.891 -0.413 RESID 145 (I): H 8.035 8.035 8.375 -0.340 RESID 146 (R): N 118.923 118.923 119.672 -0.749 RESID 146 (R): HA 4.091 4.091 3.899 0.192 RESID 146 (R): C 177.768 177.768 177.424 0.344 RESID 146 (R): CA 59.241 59.241 59.740 -0.499 RESID 146 (R): CB 30.132 30.132 29.640 0.492 RESID 146 (R): H 7.554 7.554 7.776 -0.222 RESID 147 (D): N 116.963 116.963 118.124 -1.161 RESID 147 (D): HA 4.580 4.580 4.377 0.203 RESID 147 (D): C 177.272 177.272 178.519 -1.247 RESID 147 (D): CA 55.858 55.858 56.772 -0.914 RESID 147 (D): CB 41.799 41.799 40.378 1.421 RESID 147 (D): H 7.653 7.653 7.636 0.017 RESID 148 (V): N 113.980 113.980 117.960 -3.980 RESID 148 (V): HA 4.134 4.134 3.792 0.342 RESID 148 (V): C 176.607 176.607 177.358 -0.751 RESID 148 (V): CA 63.064 63.064 65.610 -2.546 RESID 148 (V): CB 32.842 32.842 32.012 0.830 RESID 148 (V): H 7.725 7.725 7.266 0.459 RESID 149 (D): N 119.370 119.370 120.985 -1.615 RESID 149 (D): HA 4.737 4.737 4.710 0.027 RESID 149 (D): C 176.889 176.889 175.810 1.079 RESID 149 (D): CA 52.729 52.729 52.460 0.269 RESID 149 (D): CB 39.201 39.201 39.518 -0.317 RESID 149 (D): H 7.964 7.964 8.677 -0.713 RESID 150 (L): N 126.597 126.597 120.440 6.157 RESID 150 (L): HA 4.127 4.127 4.304 -0.177 RESID 150 (L): C 178.431 178.431 177.135 1.296 RESID 150 (L): CA 57.443 57.443 55.724 1.719 RESID 150 (L): CB 42.547 42.547 41.216 1.331 RESID 150 (L): H 7.857 7.857 7.533 0.324 RESID 151 (N): N 112.525 112.525 116.791 -4.266 RESID 151 (N): HA 4.856 4.856 4.762 0.094 RESID 151 (N): C 176.665 176.665 176.105 0.560 RESID 151 (N): CA 51.684 51.684 53.395 -1.711 RESID 151 (N): CB 37.338 37.338 39.364 -2.026 RESID 151 (N): H 8.015 8.015 8.032 -0.017 RESID 152 (G): N 108.895 108.895 108.223 0.672 RESID 152 (G): C 174.818 174.818 174.595 0.223 RESID 152 (G): CA 47.652 47.652 46.567 1.085 RESID 152 (G): H 7.623 7.623 8.068 -0.445 RESID 153 (D): N 118.899 118.899 120.035 -1.136 RESID 153 (D): HA 4.569 4.569 4.611 -0.042 RESID 153 (D): C 177.770 177.770 177.683 0.087 RESID 153 (D): CA 53.422 53.422 53.340 0.082 RESID 153 (D): CB 40.612 40.612 40.445 0.167 RESID 153 (D): H 8.025 8.025 8.090 -0.065 RESID 154 (G): N 112.922 112.922 110.280 2.642 RESID 154 (G): C 173.426 173.426 173.045 0.381 RESID 154 (G): CA 45.831 45.831 45.181 0.651 RESID 154 (G): H 10.378 10.378 9.175 1.203 RESID 155 (R): N 118.172 118.172 119.730 -1.558 RESID 155 (R): HA 4.915 4.915 4.720 0.195 RESID 155 (R): C 174.500 174.500 174.141 0.359 RESID 155 (R): CA 53.847 53.847 54.886 -1.039 RESID 155 (R): CB 33.020 33.020 33.776 -0.756 RESID 155 (R): H 8.050 8.050 8.431 -0.381 RESID 156 (V): N 126.397 126.397 124.413 1.984 RESID 156 (V): HA 5.107 5.107 4.780 0.327 RESID 156 (V): C 175.615 175.615 175.030 0.585 RESID 156 (V): CA 61.303 61.303 60.478 0.825 RESID 156 (V): CB 32.915 32.915 34.611 -1.696 RESID 156 (V): H 9.407 9.407 8.127 1.280 RESID 157 (D): N 127.907 127.907 125.693 2.214 RESID 157 (D): HA 5.174 5.174 5.167 0.007 RESID 157 (D): C 176.218 176.218 176.977 -0.759 RESID 157 (D): CA 52.653 52.653 52.778 -0.124 RESID 157 (D): CB 41.905 41.905 43.496 -1.591 RESID 157 (D): H 8.805 8.805 8.510 0.295 RESID 158 (F): N 118.693 118.693 120.868 -2.175 RESID 158 (F): HA 3.730 3.730 3.418 0.312 RESID 158 (F): C 176.547 176.547 176.597 -0.050 RESID 158 (F): CA 62.579 62.579 61.775 0.804 RESID 158 (F): CB 38.636 38.636 39.267 -0.631 RESID 158 (F): H 8.836 8.836 8.837 -0.001 RESID 159 (E): N 117.881 117.881 118.313 -0.432 RESID 159 (E): HA 3.760 3.760 3.902 -0.142 RESID 159 (E): C 180.429 180.429 178.308 2.121 RESID 159 (E): CA 60.258 60.258 59.655 0.603 RESID 159 (E): CB 28.882 28.882 28.179 0.703 RESID 159 (E): H 8.159 8.159 8.917 -0.758 RESID 160 (E): N 120.813 120.813 119.072 1.741 RESID 160 (E): HA 4.042 4.042 4.063 -0.021 RESID 160 (E): C 179.544 179.544 178.646 0.898 RESID 160 (E): CA 58.867 58.867 58.705 0.162 RESID 160 (E): CB 29.685 29.685 29.166 0.519 RESID 160 (E): H 8.583 8.583 8.575 0.008 RESID 161 (F): N 123.389 123.389 121.284 2.105 RESID 161 (F): HA 4.035 4.035 4.151 -0.116 RESID 161 (F): C 176.432 176.432 177.005 -0.573 RESID 161 (F): CA 61.384 61.384 61.303 0.081 RESID 161 (F): CB 39.650 39.650 39.124 0.526 RESID 161 (F): H 8.835 8.835 7.857 0.978 RESID 162 (V): N 119.378 119.378 118.667 0.711 RESID 162 (V): HA 3.034 3.034 3.332 -0.298 RESID 162 (V): C 179.125 179.125 177.760 1.365 RESID 162 (V): CA 66.924 66.924 66.350 0.575 RESID 162 (V): CB 31.415 31.415 30.860 0.555 RESID 162 (V): H 8.474 8.474 7.456 1.018 RESID 163 (R): N 119.505 119.505 119.886 -0.381 RESID 163 (R): HA 3.974 3.974 3.893 0.081 RESID 163 (R): C 178.602 178.602 178.624 -0.022 RESID 163 (R): CA 59.250 59.250 59.543 -0.293 RESID 163 (R): CB 29.451 29.451 30.042 -0.591 RESID 163 (R): H 7.513 7.513 7.735 -0.222 RESID 164 (M): N 119.076 119.076 118.766 0.310 RESID 164 (M): HA 4.015 4.015 4.161 -0.146 RESID 164 (M): C 177.036 177.036 177.824 -0.788 RESID 164 (M): CA 58.674 58.674 57.874 0.800 RESID 164 (M): CB 32.734 32.734 32.111 0.623 RESID 164 (M): H 7.735 7.735 7.949 -0.214 RESID 165 (M): N 114.128 114.128 118.059 -3.931 RESID 165 (M): HA 4.418 4.418 4.022 0.396 RESID 165 (M): C 176.607 176.607 177.655 -1.048 RESID 165 (M): CA 54.799 54.799 58.363 -3.564 RESID 165 (M): CB 32.119 32.119 32.503 -0.384 RESID 165 (M): H 7.482 7.482 7.394 0.088 RESID 166 (S): N 114.238 114.238 113.166 1.072 RESID 166 (S): HA 4.590 4.590 4.213 0.377 RESID 166 (S): C 173.167 173.167 174.781 -1.614 RESID 166 (S): CA 58.521 58.521 59.943 -1.422 RESID 166 (S): CB 64.174 64.174 63.672 0.502 RESID 166 (S): H 7.530 7.530 7.590 -0.060 N HA C CA CB H RESID 100 (G): -3.312 ----- -0.991 -0.016 ----- -0.116 RESID 101 (V): -6.117 0.187 -0.254 0.549 0.687 -0.321 RESID 102 (K): 0.338 0.073 0.098 -0.843 0.244 0.814 RESID 103 (E): 0.024 0.091 0.473 0.653 0.359 -0.089 RESID 104 (L): 1.351 -0.039 0.039 -0.184 0.274 0.255 RESID 105 (R): 0.037 -0.210 0.353 -0.309 -0.741 -0.064 RESID 106 (D): 0.345 0.042 0.286 0.030 -0.056 -0.721 RESID 107 (A): -0.151 0.095 -0.886 0.210 -0.677 0.422 RESID 108 (F): -0.956 -0.459 -0.161 0.671 0.605 0.484 RESID 109 (R): -3.792 -0.019 0.612 0.150 -0.029 -0.536 RESID 110 (E): -0.763 0.088 -0.347 -0.692 -0.158 -0.372 RESID 111 (F): 0.743 0.334 -0.290 -2.262 0.424 0.437 RESID 112 (D): -0.559 0.051 0.106 -3.247 -0.587 -0.086 RESID 113 (T): -0.118 -0.284 1.081 0.625 -0.624 -0.338 RESID 114 (N): -2.755 0.152 0.470 -1.108 -0.966 0.013 RESID 115 (G): 1.018 ----- -0.223 2.078 ----- -0.565 RESID 116 (D): -1.630 0.034 -0.289 -0.299 -0.270 -0.996 RESID 117 (G): 4.069 ----- -0.079 0.194 ----- 1.547 RESID 118 (E): 0.409 -0.329 -0.327 -0.086 0.224 -0.422 RESID 119 (I): 5.592 0.130 0.166 0.825 -0.775 1.247 RESID 120 (S): 2.988 -0.041 -0.190 0.189 0.305 0.578 RESID 121 (T): 0.206 -0.246 ----- 1.084 -0.456 -0.057 RESID 122 (S): ----- -0.021 1.109 1.761 -0.629 ----- RESID 123 (E): 2.332 -0.038 2.050 0.259 -0.638 0.320 RESID 124 (L): 0.946 0.022 -0.422 -0.135 -0.806 0.271 RESID 125 (R): -0.059 -0.187 0.171 0.536 0.210 0.141 RESID 126 (E): 0.387 0.043 1.169 0.132 0.295 -0.214 RESID 127 (A): -0.671 -0.380 1.081 0.397 -1.294 0.076 RESID 128 (M): -3.689 0.181 -0.237 -1.623 -0.509 -0.116 RESID 129 (R): 0.470 -0.393 ----- 0.473 0.080 -0.430 RESID 130 (K): ----- -0.143 0.327 1.589 -0.152 ----- RESID 131 (L): -2.617 0.049 0.855 0.698 0.745 -0.270 RESID 132 (L): -1.183 0.430 1.072 -0.069 1.824 0.577 RESID 133 (G): 2.514 ----- ----- 0.050 ----- -0.613 RESID 135 (Q): ----- 0.307 -1.004 -2.263 0.386 ----- RESID 136 (V): 4.566 0.182 0.049 0.243 3.422 0.080 RESID 137 (G): 2.763 ----- ----- -0.389 ----- 1.183 RESID 141 (I): ----- -0.228 -0.131 2.087 -0.948 ----- RESID 142 (E): -0.436 0.001 1.245 -0.128 0.362 -0.748 RESID 143 (E): -0.069 -0.142 -0.308 0.477 0.050 0.034 RESID 144 (I): -1.100 0.180 0.180 0.351 0.558 0.431 RESID 145 (I): -3.445 0.030 0.534 1.441 -0.413 -0.340 RESID 146 (R): -0.749 0.192 0.344 -0.499 0.492 -0.222 RESID 147 (D): -1.161 0.203 -1.247 -0.914 1.421 0.017 RESID 148 (V): -3.980 0.342 -0.751 -2.546 0.830 0.459 RESID 149 (D): -1.615 0.027 1.079 0.269 -0.317 -0.713 RESID 150 (L): 6.157 -0.177 1.296 1.719 1.331 0.324 RESID 151 (N): -4.266 0.094 0.560 -1.711 -2.026 -0.017 RESID 152 (G): 0.672 ----- 0.223 1.085 ----- -0.445 RESID 153 (D): -1.136 -0.042 0.087 0.082 0.167 -0.065 RESID 154 (G): 2.642 ----- 0.381 0.651 ----- 1.203 RESID 155 (R): -1.558 0.195 0.359 -1.039 -0.756 -0.381 RESID 156 (V): 1.984 0.327 0.585 0.825 -1.696 1.280 RESID 157 (D): 2.214 0.007 -0.759 -0.124 -1.591 0.295 RESID 158 (F): -2.175 0.312 -0.050 0.804 -0.631 -0.001 RESID 159 (E): -0.432 -0.142 2.121 0.603 0.703 -0.758 RESID 160 (E): 1.741 -0.021 0.898 0.162 0.519 0.008 RESID 161 (F): 2.105 -0.116 -0.573 0.081 0.526 0.978 RESID 162 (V): 0.711 -0.298 1.365 0.575 0.555 1.018 RESID 163 (R): -0.381 0.081 -0.022 -0.293 -0.591 -0.222 RESID 164 (M): 0.310 -0.146 -0.788 0.800 0.623 -0.214 RESID 165 (M): -3.931 0.396 -1.048 -3.564 -0.384 0.088 RESID 166 (S): 1.072 0.377 -1.614 -1.422 0.502 -0.060 DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 60 Average Difference: 0.078 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 71 Average Difference: -0.091 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.785 ppm Count: 60 Average Difference: -0.150 +/- 0.777 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 64 Average Difference: 0.023 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 57 Average Difference: 0.005 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 60 Average Difference: -0.063 +/- 0.563 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 121.506 -0.271 RESID 99 (I): HA 4.164 4.164 3.856 0.308 RESID 99 (I): C 175.982 175.982 174.982 1.000 RESID 99 (I): CA 61.700 61.700 61.520 0.180 RESID 99 (I): CB 38.572 38.572 37.522 1.050 RESID 99 (I): H 8.045 8.045 8.398 -0.353 RESID 100 (G): N 112.837 112.837 111.980 0.857 RESID 100 (G): C 174.458 174.458 174.860 -0.402 RESID 100 (G): CA 45.249 45.249 44.957 0.292 RESID 100 (G): H 8.467 8.467 8.106 0.361 RESID 101 (V): N 119.763 119.763 119.814 -0.051 RESID 101 (V): HA 3.944 3.944 4.081 -0.137 RESID 101 (V): C 177.290 177.290 177.567 -0.277 RESID 101 (V): CA 65.721 65.721 64.725 0.996 RESID 101 (V): CB 32.001 32.001 32.032 -0.031 RESID 101 (V): H 8.180 8.180 8.149 0.031 RESID 102 (K): N 121.994 121.994 120.830 1.164 RESID 102 (K): HA 4.018 4.018 4.077 -0.059 RESID 102 (K): C 178.292 178.292 178.418 -0.126 RESID 102 (K): CA 59.780 59.780 60.006 -0.226 RESID 102 (K): CB 32.459 32.459 31.838 0.621 RESID 102 (K): H 8.371 8.371 8.418 -0.047 RESID 103 (E): N 119.064 119.064 117.203 1.861 RESID 103 (E): HA 4.243 4.243 4.194 0.049 RESID 103 (E): C 179.983 179.983 179.068 0.915 RESID 103 (E): CA 59.947 59.947 59.183 0.764 RESID 103 (E): CB 29.194 29.194 29.131 0.062 RESID 103 (E): H 8.311 8.311 8.611 -0.300 RESID 104 (L): N 121.269 121.269 120.426 0.843 RESID 104 (L): HA 4.340 4.340 4.488 -0.148 RESID 104 (L): C 179.074 179.074 179.360 -0.286 RESID 104 (L): CA 58.346 58.346 57.446 0.901 RESID 104 (L): CB 42.350 42.350 42.230 0.119 RESID 104 (L): H 8.314 8.314 7.530 0.784 RESID 105 (R): N 120.637 120.637 120.014 0.623 RESID 105 (R): HA 4.029 4.029 4.248 -0.219 RESID 105 (R): C 178.887 178.887 178.817 0.070 RESID 105 (R): CA 59.688 59.688 59.279 0.409 RESID 105 (R): CB 29.392 29.392 29.426 -0.034 RESID 105 (R): H 8.702 8.702 8.949 -0.247 RESID 106 (D): N 120.040 120.040 119.397 0.643 RESID 106 (D): HA 4.444 4.444 4.474 -0.030 RESID 106 (D): C 178.650 178.650 177.777 0.873 RESID 106 (D): CA 57.486 57.486 57.277 0.209 RESID 106 (D): CB 40.150 40.150 40.569 -0.419 RESID 106 (D): H 8.085 8.085 8.478 -0.393 RESID 107 (A): N 122.925 122.925 122.556 0.369 RESID 107 (A): HA 4.127 4.127 3.991 0.136 RESID 107 (A): C 178.387 178.387 179.292 -0.905 RESID 107 (A): CA 54.965 54.965 54.755 0.210 RESID 107 (A): CB 18.229 18.229 18.755 -0.525 RESID 107 (A): H 7.962 7.962 7.458 0.504 RESID 108 (F): N 118.738 118.738 119.251 -0.513 RESID 108 (F): HA 3.089 3.089 3.596 -0.507 RESID 108 (F): C 176.894 176.894 177.343 -0.449 RESID 108 (F): CA 61.300 61.300 60.793 0.507 RESID 108 (F): CB 39.520 39.520 39.079 0.441 RESID 108 (F): H 8.392 8.392 8.285 0.107 RESID 109 (R): N 115.762 115.762 117.929 -2.167 RESID 109 (R): HA 3.984 3.984 3.741 0.243 RESID 109 (R): C 178.317 178.317 177.625 0.692 RESID 109 (R): CA 58.870 58.870 59.203 -0.333 RESID 109 (R): CB 30.081 30.081 29.986 0.095 RESID 109 (R): H 7.748 7.748 8.208 -0.460 RESID 110 (E): N 117.304 117.304 118.143 -0.839 RESID 110 (E): HA 3.964 3.964 3.815 0.149 RESID 110 (E): C 178.128 178.128 178.404 -0.276 RESID 110 (E): CA 58.373 58.373 58.944 -0.571 RESID 110 (E): CB 29.297 29.297 29.436 -0.139 RESID 110 (E): H 7.437 7.437 7.592 -0.155 RESID 111 (F): N 116.764 116.764 114.877 1.887 RESID 111 (F): HA 4.518 4.518 4.186 0.332 RESID 111 (F): C 176.554 176.554 177.412 -0.858 RESID 111 (F): CA 58.031 58.031 60.129 -2.098 RESID 111 (F): CB 39.258 39.258 38.835 0.423 RESID 111 (F): H 7.577 7.577 7.142 0.435 RESID 112 (D): N 118.644 118.644 119.213 -0.569 RESID 112 (D): HA 4.565 4.565 4.788 -0.223 RESID 112 (D): C 176.980 176.980 176.944 0.036 RESID 112 (D): CA 52.316 52.316 53.359 -1.044 RESID 112 (D): CB 39.066 39.066 38.968 0.098 RESID 112 (D): H 7.519 7.519 7.498 0.021 RESID 113 (T): N 118.287 118.287 117.000 1.287 RESID 113 (T): HA 4.016 4.016 3.925 0.091 RESID 113 (T): C 176.393 176.393 175.881 0.512 RESID 113 (T): CA 65.145 65.145 65.350 -0.205 RESID 113 (T): CB 68.837 68.837 69.051 -0.214 RESID 113 (T): H 7.909 7.909 8.343 -0.434 RESID 114 (N): N 115.932 115.932 118.300 -2.368 RESID 114 (N): HA 4.873 4.873 4.513 0.360 RESID 114 (N): C 176.650 176.650 176.122 0.528 RESID 114 (N): CA 51.994 51.994 53.866 -1.872 RESID 114 (N): CB 37.379 37.379 38.678 -1.299 RESID 114 (N): H 8.077 8.077 8.412 -0.335 RESID 115 (G): N 109.332 109.332 105.872 3.460 RESID 115 (G): C 174.800 174.800 174.942 -0.142 RESID 115 (G): CA 47.476 47.476 45.162 2.314 RESID 115 (G): H 7.699 7.699 7.994 -0.295 RESID 116 (D): N 118.900 118.900 121.199 -2.299 RESID 116 (D): HA 4.571 4.571 4.493 0.078 RESID 116 (D): C 177.569 177.569 177.642 -0.073 RESID 116 (D): CA 53.370 53.370 55.042 -1.672 RESID 116 (D): CB 40.430 40.430 40.904 -0.474 RESID 116 (D): H 8.023 8.023 8.076 -0.053 RESID 117 (G): N 112.570 112.570 107.981 4.589 RESID 117 (G): C 173.200 173.200 173.398 -0.198 RESID 117 (G): CA 45.638 45.638 45.151 0.487 RESID 117 (G): H 10.370 10.370 9.196 1.174 RESID 118 (E): N 117.446 117.446 117.871 -0.425 RESID 118 (E): HA 4.920 4.920 5.006 -0.086 RESID 118 (E): C 174.368 174.368 175.118 -0.750 RESID 118 (E): CA 54.009 54.009 54.655 -0.646 RESID 118 (E): CB 33.717 33.717 33.402 0.315 RESID 118 (E): H 7.912 7.912 7.524 0.388 RESID 119 (I): N 126.916 126.916 122.974 3.942 RESID 119 (I): HA 4.955 4.955 4.671 0.284 RESID 119 (I): C 175.569 175.569 176.191 -0.622 RESID 119 (I): CA 59.779 59.779 58.739 1.040 RESID 119 (I): CB 37.986 37.986 37.367 0.619 RESID 119 (I): H 9.396 9.396 8.087 1.309 RESID 120 (S): N 124.347 124.347 122.288 2.059 RESID 120 (S): HA 4.880 4.880 4.689 0.191 RESID 120 (S): C 175.616 175.616 175.362 0.254 RESID 120 (S): CA 56.953 56.953 58.466 -1.513 RESID 120 (S): CB 65.788 65.788 64.154 1.634 RESID 120 (S): H 9.274 9.274 9.049 0.225 RESID 121 (T): N 114.110 114.110 111.438 2.672 RESID 121 (T): HA 3.843 3.843 4.354 -0.511 RESID 121 (T): CA 66.940 66.940 64.363 2.577 RESID 121 (T): CB 67.965 67.965 69.206 -1.241 RESID 121 (T): H 8.793 8.793 8.481 0.312 RESID 122 (S): HA 4.242 4.242 4.359 -0.117 RESID 122 (S): C 177.216 177.216 176.243 0.973 RESID 122 (S): CA 62.340 62.340 60.058 2.282 RESID 122 (S): CB 62.340 62.340 62.813 -0.473 RESID 123 (E): N 123.363 123.363 121.529 1.834 RESID 123 (E): HA 4.231 4.231 4.160 0.071 RESID 123 (E): C 180.458 180.458 178.506 1.952 RESID 123 (E): CA 58.708 58.708 58.856 -0.148 RESID 123 (E): CB 29.512 29.512 29.192 0.320 RESID 123 (E): H 7.752 7.752 8.585 -0.833 RESID 124 (L): N 122.468 122.468 118.800 3.668 RESID 124 (L): HA 3.988 3.988 4.173 -0.185 RESID 124 (L): C 177.807 177.807 178.703 -0.896 RESID 124 (L): CA 57.972 57.972 57.412 0.560 RESID 124 (L): CB 41.353 41.353 40.905 0.448 RESID 124 (L): H 8.815 8.815 7.608 1.207 RESID 125 (R): N 119.165 119.165 120.385 -1.220 RESID 125 (R): HA 3.696 3.696 3.896 -0.200 RESID 125 (R): C 178.343 178.343 178.609 -0.266 RESID 125 (R): CA 60.485 60.485 60.062 0.423 RESID 125 (R): CB 30.323 30.323 30.046 0.277 RESID 125 (R): H 8.340 8.340 7.706 0.634 RESID 126 (E): N 117.125 117.125 118.245 -1.120 RESID 126 (E): HA 4.179 4.179 4.063 0.116 RESID 126 (E): C 178.776 178.776 178.874 -0.098 RESID 126 (E): CA 58.707 58.707 58.975 -0.268 RESID 126 (E): CB 29.607 29.607 29.436 0.171 RESID 126 (E): H 7.675 7.675 7.811 -0.137 RESID 127 (A): N 121.671 121.671 122.217 -0.546 RESID 127 (A): HA 3.870 3.870 4.204 -0.334 RESID 127 (A): C 180.006 180.006 179.683 0.323 RESID 127 (A): CA 54.967 54.967 54.841 0.126 RESID 127 (A): CB 17.785 17.785 18.612 -0.827 RESID 127 (A): H 7.900 7.900 7.377 0.523 RESID 128 (M): N 115.083 115.083 118.580 -3.497 RESID 128 (M): HA 4.211 4.211 4.083 0.128 RESID 128 (M): C 178.160 178.160 177.793 0.367 RESID 128 (M): CA 57.670 57.670 58.543 -0.873 RESID 128 (M): CB 31.930 31.930 32.234 -0.304 RESID 128 (M): H 8.353 8.353 8.724 -0.371 RESID 129 (R): N 119.493 119.493 117.588 1.905 RESID 129 (R): HA 3.747 3.747 4.247 -0.500 RESID 129 (R): CA 59.320 59.320 59.448 -0.128 RESID 129 (R): CB 29.812 29.812 29.829 -0.017 RESID 129 (R): H 7.904 7.904 7.871 0.033 RESID 130 (K): HA 4.073 4.073 4.015 0.058 RESID 130 (K): C 178.421 178.421 179.077 -0.656 RESID 130 (K): CA 59.130 59.130 58.854 0.276 RESID 130 (K): CB 32.670 32.670 31.888 0.782 RESID 131 (L): N 118.200 118.200 119.131 -0.931 RESID 131 (L): HA 4.246 4.246 4.165 0.081 RESID 131 (L): C 178.363 178.363 179.003 -0.640 RESID 131 (L): CA 57.177 57.177 57.676 -0.499 RESID 131 (L): CB 43.352 43.352 42.121 1.231 RESID 131 (L): H 8.059 8.059 8.240 -0.181 RESID 132 (L): N 115.873 115.873 116.956 -1.083 RESID 132 (L): HA 4.416 4.416 4.468 -0.052 RESID 132 (L): C 178.404 178.404 178.089 0.315 RESID 132 (L): CA 55.369 55.369 55.096 0.273 RESID 132 (L): CB 42.900 42.900 42.429 0.471 RESID 132 (L): H 8.292 8.292 7.972 0.320 RESID 133 (G): N 107.097 107.097 107.207 -0.110 RESID 133 (G): CA 46.107 46.107 46.463 -0.356 RESID 133 (G): H 7.672 7.672 8.385 -0.713 RESID 135 (Q): HA 4.326 4.326 4.111 0.215 RESID 135 (Q): C 175.917 175.917 177.076 -1.159 RESID 135 (Q): CA 56.390 56.390 56.500 -0.110 RESID 135 (Q): CB 29.390 29.390 28.951 0.439 RESID 136 (V): N 119.530 119.530 115.456 4.074 RESID 136 (V): HA 4.250 4.250 3.868 0.382 RESID 136 (V): C 175.832 175.832 176.341 -0.509 RESID 136 (V): CA 61.833 61.833 64.153 -2.320 RESID 136 (V): CB 33.037 33.037 32.152 0.885 RESID 136 (V): H 7.878 7.878 8.550 -0.672 RESID 137 (G): N 112.040 112.040 105.417 6.623 RESID 137 (G): CA 45.086 45.086 44.218 0.868 RESID 137 (G): H 8.736 8.736 7.666 1.070 RESID 141 (I): HA 3.765 3.765 3.838 -0.073 RESID 141 (I): C 176.974 176.974 177.185 -0.211 RESID 141 (I): CA 63.180 63.180 64.202 -1.022 RESID 141 (I): CB 36.740 36.740 38.134 -1.394 RESID 142 (E): N 118.989 118.989 118.006 0.983 RESID 142 (E): HA 3.955 3.955 4.276 -0.321 RESID 142 (E): C 179.211 179.211 177.774 1.437 RESID 142 (E): CA 59.384 59.384 58.327 1.057 RESID 142 (E): CB 29.116 29.116 28.699 0.417 RESID 142 (E): H 8.067 8.067 8.573 -0.506 RESID 143 (E): N 117.954 117.954 118.622 -0.668 RESID 143 (E): HA 4.045 4.045 4.258 -0.213 RESID 143 (E): C 178.455 178.455 177.915 0.540 RESID 143 (E): CA 59.228 59.228 58.007 1.221 RESID 143 (E): CB 29.628 29.628 29.972 -0.344 RESID 143 (E): H 7.633 7.633 7.423 0.210 RESID 144 (I): N 119.581 119.581 121.517 -1.936 RESID 144 (I): HA 3.805 3.805 3.862 -0.057 RESID 144 (I): C 178.092 178.092 177.132 0.960 RESID 144 (I): CA 64.947 64.947 64.300 0.647 RESID 144 (I): CB 38.457 38.457 38.264 0.193 RESID 144 (I): H 7.598 7.598 7.756 -0.158 RESID 145 (I): N 116.702 116.702 120.203 -3.501 RESID 145 (I): HA 3.700 3.700 3.663 0.037 RESID 145 (I): C 177.184 177.184 176.954 0.230 RESID 145 (I): CA 64.377 64.377 63.930 0.447 RESID 145 (I): CB 37.478 37.478 37.759 -0.281 RESID 145 (I): H 8.035 8.035 7.572 0.463 RESID 146 (R): N 118.923 118.923 119.188 -0.265 RESID 146 (R): HA 4.091 4.091 3.929 0.162 RESID 146 (R): C 177.768 177.768 177.409 0.359 RESID 146 (R): CA 59.241 59.241 59.542 -0.301 RESID 146 (R): CB 30.132 30.132 29.754 0.378 RESID 146 (R): H 7.554 7.554 8.116 -0.562 RESID 147 (D): N 116.963 116.963 117.781 -0.818 RESID 147 (D): HA 4.580 4.580 4.469 0.111 RESID 147 (D): C 177.272 177.272 178.668 -1.396 RESID 147 (D): CA 55.858 55.858 56.866 -1.008 RESID 147 (D): CB 41.799 41.799 40.630 1.169 RESID 147 (D): H 7.653 7.653 7.617 0.036 RESID 148 (V): N 113.980 113.980 116.310 -2.330 RESID 148 (V): HA 4.134 4.134 3.982 0.152 RESID 148 (V): C 176.607 176.607 177.279 -0.672 RESID 148 (V): CA 63.064 63.064 63.600 -0.536 RESID 148 (V): CB 32.842 32.842 31.868 0.974 RESID 148 (V): H 7.725 7.725 7.639 0.086 RESID 149 (D): N 119.370 119.370 121.511 -2.141 RESID 149 (D): HA 4.737 4.737 4.925 -0.188 RESID 149 (D): C 176.889 176.889 176.031 0.858 RESID 149 (D): CA 52.729 52.729 52.235 0.494 RESID 149 (D): CB 39.201 39.201 39.216 -0.015 RESID 149 (D): H 7.964 7.964 8.582 -0.618 RESID 150 (L): N 126.597 126.597 120.470 6.127 RESID 150 (L): HA 4.127 4.127 4.301 -0.174 RESID 150 (L): C 178.431 178.431 176.909 1.522 RESID 150 (L): CA 57.443 57.443 55.962 1.481 RESID 150 (L): CB 42.547 42.547 40.960 1.587 RESID 150 (L): H 7.857 7.857 7.345 0.512 RESID 151 (N): N 112.525 112.525 116.485 -3.960 RESID 151 (N): HA 4.856 4.856 4.661 0.195 RESID 151 (N): C 176.665 176.665 176.533 0.132 RESID 151 (N): CA 51.684 51.684 53.173 -1.489 RESID 151 (N): CB 37.338 37.338 38.907 -1.569 RESID 151 (N): H 8.015 8.015 7.919 0.096 RESID 152 (G): N 108.895 108.895 109.040 -0.145 RESID 152 (G): C 174.818 174.818 174.265 0.553 RESID 152 (G): CA 47.652 47.652 45.833 1.819 RESID 152 (G): H 7.623 7.623 7.982 -0.359 RESID 153 (D): N 118.899 118.899 120.849 -1.950 RESID 153 (D): HA 4.569 4.569 4.636 -0.067 RESID 153 (D): C 177.770 177.770 177.400 0.370 RESID 153 (D): CA 53.422 53.422 54.452 -1.030 RESID 153 (D): CB 40.612 40.612 40.984 -0.372 RESID 153 (D): H 8.025 8.025 8.202 -0.177 RESID 154 (G): N 112.922 112.922 108.022 4.900 RESID 154 (G): C 173.426 173.426 173.445 -0.019 RESID 154 (G): CA 45.831 45.831 45.216 0.615 RESID 154 (G): H 10.378 10.378 8.557 1.821 RESID 155 (R): N 118.172 118.172 116.768 1.404 RESID 155 (R): HA 4.915 4.915 4.957 -0.042 RESID 155 (R): C 174.500 174.500 173.917 0.583 RESID 155 (R): CA 53.847 53.847 53.924 -0.077 RESID 155 (R): CB 33.020 33.020 33.049 -0.029 RESID 155 (R): H 8.050 8.050 7.590 0.460 RESID 156 (V): N 126.397 126.397 121.555 4.842 RESID 156 (V): HA 5.107 5.107 4.922 0.185 RESID 156 (V): C 175.615 175.615 175.251 0.364 RESID 156 (V): CA 61.303 61.303 61.034 0.269 RESID 156 (V): CB 32.915 32.915 33.781 -0.866 RESID 156 (V): H 9.407 9.407 7.987 1.420 RESID 157 (D): N 127.907 127.907 127.803 0.104 RESID 157 (D): HA 5.174 5.174 5.154 0.020 RESID 157 (D): C 176.218 176.218 177.031 -0.813 RESID 157 (D): CA 52.653 52.653 52.778 -0.125 RESID 157 (D): CB 41.905 41.905 42.372 -0.467 RESID 157 (D): H 8.805 8.805 8.156 0.649 RESID 158 (F): N 118.693 118.693 121.148 -2.455 RESID 158 (F): HA 3.730 3.730 3.249 0.481 RESID 158 (F): C 176.547 176.547 176.848 -0.301 RESID 158 (F): CA 62.579 62.579 61.648 0.931 RESID 158 (F): CB 38.636 38.636 38.988 -0.352 RESID 158 (F): H 8.836 8.836 8.817 0.019 RESID 159 (E): N 117.881 117.881 118.694 -0.813 RESID 159 (E): HA 3.760 3.760 3.783 -0.023 RESID 159 (E): C 180.429 180.429 178.642 1.787 RESID 159 (E): CA 60.258 60.258 60.145 0.113 RESID 159 (E): CB 28.882 28.882 28.765 0.117 RESID 159 (E): H 8.159 8.159 8.764 -0.605 RESID 160 (E): N 120.813 120.813 119.498 1.315 RESID 160 (E): HA 4.042 4.042 4.039 0.003 RESID 160 (E): C 179.544 179.544 178.709 0.835 RESID 160 (E): CA 58.867 58.867 58.994 -0.127 RESID 160 (E): CB 29.685 29.685 29.299 0.386 RESID 160 (E): H 8.583 8.583 8.436 0.147 RESID 161 (F): N 123.389 123.389 121.325 2.064 RESID 161 (F): HA 4.035 4.035 4.150 -0.115 RESID 161 (F): C 176.432 176.432 177.037 -0.605 RESID 161 (F): CA 61.384 61.384 61.306 0.078 RESID 161 (F): CB 39.650 39.650 39.245 0.405 RESID 161 (F): H 8.835 8.835 8.329 0.505 RESID 162 (V): N 119.378 119.378 119.181 0.197 RESID 162 (V): HA 3.034 3.034 3.226 -0.192 RESID 162 (V): C 179.125 179.125 177.664 1.461 RESID 162 (V): CA 66.924 66.924 66.561 0.363 RESID 162 (V): CB 31.415 31.415 30.816 0.599 RESID 162 (V): H 8.474 8.474 8.009 0.465 RESID 163 (R): N 119.505 119.505 120.287 -0.782 RESID 163 (R): HA 3.974 3.974 3.941 0.033 RESID 163 (R): C 178.602 178.602 178.175 0.427 RESID 163 (R): CA 59.250 59.250 59.018 0.232 RESID 163 (R): CB 29.451 29.451 30.062 -0.611 RESID 163 (R): H 7.513 7.513 7.695 -0.182 RESID 164 (M): N 119.076 119.076 116.478 2.598 RESID 164 (M): HA 4.015 4.015 4.106 -0.091 RESID 164 (M): C 177.036 177.036 177.686 -0.650 RESID 164 (M): CA 58.674 58.674 57.431 1.243 RESID 164 (M): CB 32.734 32.734 32.488 0.246 RESID 164 (M): H 7.735 7.735 7.854 -0.119 RESID 165 (M): N 114.128 114.128 116.761 -2.633 RESID 165 (M): HA 4.418 4.418 4.135 0.283 RESID 165 (M): C 176.607 176.607 176.490 0.117 RESID 165 (M): CA 54.799 54.799 56.177 -1.378 RESID 165 (M): CB 32.119 32.119 32.966 -0.847 RESID 165 (M): H 7.482 7.482 7.500 -0.018 RESID 166 (S): N 114.238 114.238 114.432 -0.194 RESID 166 (S): HA 4.590 4.590 4.385 0.205 RESID 166 (S): C 173.167 173.167 173.842 -0.675 RESID 166 (S): CA 58.521 58.521 58.284 0.237 RESID 166 (S): CB 64.174 64.174 64.416 -0.242 RESID 166 (S): H 7.530 7.530 8.050 -0.520 N HA C CA CB H RESID 100 (G): 0.857 ----- -0.402 0.292 ----- 0.361 RESID 101 (V): -0.051 -0.137 -0.277 0.996 -0.031 0.031 RESID 102 (K): 1.164 -0.059 -0.126 -0.226 0.621 -0.047 RESID 103 (E): 1.861 0.049 0.915 0.764 0.062 -0.300 RESID 104 (L): 0.843 -0.148 -0.286 0.901 0.119 0.784 RESID 105 (R): 0.623 -0.219 0.070 0.409 -0.034 -0.247 RESID 106 (D): 0.643 -0.030 0.873 0.209 -0.419 -0.393 RESID 107 (A): 0.369 0.136 -0.905 0.210 -0.525 0.504 RESID 108 (F): -0.513 -0.507 -0.449 0.507 0.441 0.107 RESID 109 (R): -2.167 0.243 0.692 -0.333 0.095 -0.460 RESID 110 (E): -0.839 0.149 -0.276 -0.571 -0.139 -0.155 RESID 111 (F): 1.887 0.332 -0.858 -2.098 0.423 0.435 RESID 112 (D): -0.569 -0.223 0.036 -1.044 0.098 0.021 RESID 113 (T): 1.287 0.091 0.512 -0.205 -0.214 -0.434 RESID 114 (N): -2.368 0.360 0.528 -1.872 -1.299 -0.335 RESID 115 (G): 3.460 ----- -0.142 2.314 ----- -0.295 RESID 116 (D): -2.299 0.078 -0.073 -1.672 -0.474 -0.053 RESID 117 (G): 4.589 ----- -0.198 0.487 ----- 1.174 RESID 118 (E): -0.425 -0.086 -0.750 -0.646 0.315 0.388 RESID 119 (I): 3.942 0.284 -0.622 1.040 0.619 1.309 RESID 120 (S): 2.059 0.191 0.254 -1.513 1.634 0.225 RESID 121 (T): 2.672 -0.511 ----- 2.577 -1.241 0.312 RESID 122 (S): ----- -0.117 0.973 2.282 -0.473 ----- RESID 123 (E): 1.834 0.071 1.952 -0.148 0.320 -0.833 RESID 124 (L): 3.668 -0.185 -0.896 0.560 0.448 1.207 RESID 125 (R): -1.220 -0.200 -0.266 0.423 0.277 0.634 RESID 126 (E): -1.120 0.116 -0.098 -0.268 0.171 -0.137 RESID 127 (A): -0.546 -0.334 0.323 0.126 -0.827 0.523 RESID 128 (M): -3.497 0.128 0.367 -0.873 -0.304 -0.371 RESID 129 (R): 1.905 -0.500 ----- -0.128 -0.017 0.033 RESID 130 (K): ----- 0.058 -0.656 0.276 0.782 ----- RESID 131 (L): -0.931 0.081 -0.640 -0.499 1.231 -0.181 RESID 132 (L): -1.083 -0.052 0.315 0.273 0.471 0.320 RESID 133 (G): -0.110 ----- ----- -0.356 ----- -0.713 RESID 135 (Q): ----- 0.215 -1.159 -0.110 0.439 ----- RESID 136 (V): 4.074 0.382 -0.509 -2.320 0.885 -0.672 RESID 137 (G): 6.623 ----- ----- 0.868 ----- 1.070 RESID 141 (I): ----- -0.073 -0.211 -1.022 -1.394 ----- RESID 142 (E): 0.983 -0.321 1.437 1.057 0.417 -0.506 RESID 143 (E): -0.668 -0.213 0.540 1.221 -0.344 0.210 RESID 144 (I): -1.936 -0.057 0.960 0.647 0.193 -0.158 RESID 145 (I): -3.501 0.037 0.230 0.447 -0.281 0.463 RESID 146 (R): -0.265 0.162 0.359 -0.301 0.378 -0.562 RESID 147 (D): -0.818 0.111 -1.396 -1.008 1.169 0.036 RESID 148 (V): -2.330 0.152 -0.672 -0.536 0.974 0.086 RESID 149 (D): -2.141 -0.188 0.858 0.494 -0.015 -0.618 RESID 150 (L): 6.127 -0.174 1.522 1.481 1.587 0.512 RESID 151 (N): -3.960 0.195 0.132 -1.489 -1.569 0.096 RESID 152 (G): -0.145 ----- 0.553 1.819 ----- -0.359 RESID 153 (D): -1.950 -0.067 0.370 -1.030 -0.372 -0.177 RESID 154 (G): 4.900 ----- -0.019 0.615 ----- 1.821 RESID 155 (R): 1.404 -0.042 0.583 -0.077 -0.029 0.460 RESID 156 (V): 4.842 0.185 0.364 0.269 -0.866 1.420 RESID 157 (D): 0.104 0.020 -0.813 -0.125 -0.467 0.649 RESID 158 (F): -2.455 0.481 -0.301 0.931 -0.352 0.019 RESID 159 (E): -0.813 -0.023 1.787 0.113 0.117 -0.605 RESID 160 (E): 1.315 0.003 0.835 -0.127 0.386 0.147 RESID 161 (F): 2.064 -0.115 -0.605 0.078 0.405 0.505 RESID 162 (V): 0.197 -0.192 1.461 0.363 0.599 0.465 RESID 163 (R): -0.782 0.033 0.427 0.232 -0.611 -0.182 RESID 164 (M): 2.598 -0.091 -0.650 1.243 0.246 -0.119 RESID 165 (M): -2.633 0.283 0.117 -1.378 -0.847 -0.018 RESID 166 (S): -0.194 0.205 -0.675 0.237 -0.242 -0.520 DATA CS_STAT_INFO N RMS: 2.413 ppm Count: 60 Average Difference: -0.438 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 71 Average Difference: -0.062 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.746 ppm Count: 60 Average Difference: -0.107 +/- 0.745 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 64 Average Difference: -0.078 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 0.684 ppm Count: 57 Average Difference: -0.063 +/- 0.687 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 60 Average Difference: -0.109 +/- 0.567 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 121.170 0.065 RESID 99 (I): HA 4.164 4.164 4.396 -0.232 RESID 99 (I): C 175.982 175.982 175.081 0.901 RESID 99 (I): CA 61.700 61.700 61.191 0.509 RESID 99 (I): CB 38.572 38.572 39.711 -1.139 RESID 99 (I): H 8.045 8.045 7.896 0.149 RESID 100 (G): N 112.837 112.837 114.154 -1.317 RESID 100 (G): C 174.458 174.458 175.096 -0.638 RESID 100 (G): CA 45.249 45.249 45.886 -0.637 RESID 100 (G): H 8.467 8.467 8.456 0.011 RESID 101 (V): N 119.763 119.763 123.451 -3.688 RESID 101 (V): HA 3.944 3.944 3.771 0.173 RESID 101 (V): C 177.290 177.290 177.525 -0.235 RESID 101 (V): CA 65.721 65.721 66.131 -0.410 RESID 101 (V): CB 32.001 32.001 31.845 0.156 RESID 101 (V): H 8.180 8.180 8.105 0.075 RESID 102 (K): N 121.994 121.994 120.697 1.297 RESID 102 (K): HA 4.018 4.018 4.071 -0.053 RESID 102 (K): C 178.292 178.292 178.578 -0.286 RESID 102 (K): CA 59.780 59.780 60.085 -0.305 RESID 102 (K): CB 32.459 32.459 31.493 0.966 RESID 102 (K): H 8.371 8.371 8.461 -0.090 RESID 103 (E): N 119.064 119.064 117.893 1.171 RESID 103 (E): HA 4.243 4.243 4.149 0.094 RESID 103 (E): C 179.983 179.983 178.810 1.173 RESID 103 (E): CA 59.947 59.947 59.206 0.740 RESID 103 (E): CB 29.194 29.194 29.061 0.133 RESID 103 (E): H 8.311 8.311 8.938 -0.627 RESID 104 (L): N 121.269 121.269 118.951 2.318 RESID 104 (L): HA 4.340 4.340 4.621 -0.281 RESID 104 (L): C 179.074 179.074 178.661 0.413 RESID 104 (L): CA 58.346 58.346 57.293 1.053 RESID 104 (L): CB 42.350 42.350 42.437 -0.087 RESID 104 (L): H 8.314 8.314 7.243 1.071 RESID 105 (R): N 120.637 120.637 120.796 -0.159 RESID 105 (R): HA 4.029 4.029 4.188 -0.159 RESID 105 (R): C 178.887 178.887 178.450 0.437 RESID 105 (R): CA 59.688 59.688 60.153 -0.465 RESID 105 (R): CB 29.392 29.392 30.229 -0.837 RESID 105 (R): H 8.702 8.702 8.992 -0.290 RESID 106 (D): N 120.040 120.040 119.106 0.934 RESID 106 (D): HA 4.444 4.444 4.471 -0.027 RESID 106 (D): C 178.650 178.650 177.890 0.760 RESID 106 (D): CA 57.486 57.486 57.267 0.219 RESID 106 (D): CB 40.150 40.150 40.542 -0.392 RESID 106 (D): H 8.085 8.085 8.732 -0.647 RESID 107 (A): N 122.925 122.925 121.924 1.001 RESID 107 (A): HA 4.127 4.127 4.122 0.005 RESID 107 (A): C 178.387 178.387 179.525 -1.138 RESID 107 (A): CA 54.965 54.965 54.864 0.101 RESID 107 (A): CB 18.229 18.229 18.511 -0.282 RESID 107 (A): H 7.962 7.962 7.492 0.470 RESID 108 (F): N 118.738 118.738 119.228 -0.490 RESID 108 (F): HA 3.089 3.089 3.586 -0.497 RESID 108 (F): C 176.894 176.894 177.239 -0.345 RESID 108 (F): CA 61.300 61.300 60.617 0.683 RESID 108 (F): CB 39.520 39.520 38.906 0.614 RESID 108 (F): H 8.392 8.392 8.074 0.318 RESID 109 (R): N 115.762 115.762 117.568 -1.806 RESID 109 (R): HA 3.984 3.984 3.779 0.205 RESID 109 (R): C 178.317 178.317 177.625 0.692 RESID 109 (R): CA 58.870 58.870 59.241 -0.371 RESID 109 (R): CB 30.081 30.081 29.952 0.129 RESID 109 (R): H 7.748 7.748 7.986 -0.238 RESID 110 (E): N 117.304 117.304 118.076 -0.772 RESID 110 (E): HA 3.964 3.964 3.896 0.068 RESID 110 (E): C 178.128 178.128 178.153 -0.025 RESID 110 (E): CA 58.373 58.373 58.718 -0.345 RESID 110 (E): CB 29.297 29.297 29.172 0.125 RESID 110 (E): H 7.437 7.437 7.395 0.042 RESID 111 (F): N 116.764 116.764 115.075 1.689 RESID 111 (F): HA 4.518 4.518 4.175 0.343 RESID 111 (F): C 176.554 176.554 177.137 -0.583 RESID 111 (F): CA 58.031 58.031 60.481 -2.450 RESID 111 (F): CB 39.258 39.258 38.857 0.401 RESID 111 (F): H 7.577 7.577 7.172 0.405 RESID 112 (D): N 118.644 118.644 118.918 -0.274 RESID 112 (D): HA 4.565 4.565 4.606 -0.041 RESID 112 (D): C 176.980 176.980 177.392 -0.412 RESID 112 (D): CA 52.316 52.316 54.169 -1.853 RESID 112 (D): CB 39.066 39.066 39.298 -0.232 RESID 112 (D): H 7.519 7.519 7.611 -0.092 RESID 113 (T): N 118.287 118.287 117.748 0.539 RESID 113 (T): HA 4.016 4.016 3.992 0.024 RESID 113 (T): C 176.393 176.393 175.680 0.713 RESID 113 (T): CA 65.145 65.145 65.647 -0.502 RESID 113 (T): CB 68.837 68.837 69.038 -0.201 RESID 113 (T): H 7.909 7.909 8.535 -0.626 RESID 114 (N): N 115.932 115.932 118.101 -2.169 RESID 114 (N): HA 4.873 4.873 4.512 0.361 RESID 114 (N): C 176.650 176.650 176.304 0.346 RESID 114 (N): CA 51.994 51.994 54.241 -2.247 RESID 114 (N): CB 37.379 37.379 38.963 -1.584 RESID 114 (N): H 8.077 8.077 7.955 0.122 RESID 115 (G): N 109.332 109.332 106.907 2.425 RESID 115 (G): C 174.800 174.800 174.689 0.111 RESID 115 (G): CA 47.476 47.476 45.465 2.011 RESID 115 (G): H 7.699 7.699 8.325 -0.626 RESID 116 (D): N 118.900 118.900 121.552 -2.652 RESID 116 (D): HA 4.571 4.571 4.532 0.039 RESID 116 (D): C 177.569 177.569 177.769 -0.200 RESID 116 (D): CA 53.370 53.370 53.462 -0.092 RESID 116 (D): CB 40.430 40.430 40.576 -0.146 RESID 116 (D): H 8.023 8.023 8.017 0.006 RESID 117 (G): N 112.570 112.570 109.124 3.446 RESID 117 (G): C 173.200 173.200 173.463 -0.263 RESID 117 (G): CA 45.638 45.638 45.249 0.389 RESID 117 (G): H 10.370 10.370 9.003 1.367 RESID 118 (E): N 117.446 117.446 118.269 -0.823 RESID 118 (E): HA 4.920 4.920 5.350 -0.430 RESID 118 (E): C 174.368 174.368 175.127 -0.759 RESID 118 (E): CA 54.009 54.009 54.218 -0.209 RESID 118 (E): CB 33.717 33.717 34.242 -0.525 RESID 118 (E): H 7.912 7.912 8.308 -0.396 RESID 119 (I): N 126.916 126.916 122.968 3.948 RESID 119 (I): HA 4.955 4.955 4.685 0.270 RESID 119 (I): C 175.569 175.569 176.013 -0.444 RESID 119 (I): CA 59.779 59.779 58.727 1.052 RESID 119 (I): CB 37.986 37.986 37.162 0.824 RESID 119 (I): H 9.396 9.396 8.134 1.262 RESID 120 (S): N 124.347 124.347 120.939 3.408 RESID 120 (S): HA 4.880 4.880 4.804 0.076 RESID 120 (S): C 175.616 175.616 175.854 -0.238 RESID 120 (S): CA 56.953 56.953 57.736 -0.783 RESID 120 (S): CB 65.788 65.788 64.880 0.908 RESID 120 (S): H 9.274 9.274 8.397 0.877 RESID 121 (T): N 114.110 114.110 112.870 1.240 RESID 121 (T): HA 3.843 3.843 4.161 -0.318 RESID 121 (T): CA 66.940 66.940 65.380 1.560 RESID 121 (T): CB 67.965 67.965 68.780 -0.815 RESID 121 (T): H 8.793 8.793 8.725 0.068 RESID 122 (S): HA 4.242 4.242 4.413 -0.171 RESID 122 (S): C 177.216 177.216 176.099 1.117 RESID 122 (S): CA 62.340 62.340 59.695 2.645 RESID 122 (S): CB 62.340 62.340 62.684 -0.344 RESID 123 (E): N 123.363 123.363 119.346 4.017 RESID 123 (E): HA 4.231 4.231 4.159 0.072 RESID 123 (E): C 180.458 180.458 178.311 2.147 RESID 123 (E): CA 58.708 58.708 58.485 0.223 RESID 123 (E): CB 29.512 29.512 29.534 -0.022 RESID 123 (E): H 7.752 7.752 8.532 -0.780 RESID 124 (L): N 122.468 122.468 118.017 4.451 RESID 124 (L): HA 3.988 3.988 4.315 -0.327 RESID 124 (L): C 177.807 177.807 178.132 -0.325 RESID 124 (L): CA 57.972 57.972 56.302 1.670 RESID 124 (L): CB 41.353 41.353 41.720 -0.367 RESID 124 (L): H 8.815 8.815 7.324 1.491 RESID 125 (R): N 119.165 119.165 120.612 -1.447 RESID 125 (R): HA 3.696 3.696 3.900 -0.204 RESID 125 (R): C 178.343 178.343 178.256 0.087 RESID 125 (R): CA 60.485 60.485 60.114 0.372 RESID 125 (R): CB 30.323 30.323 30.087 0.236 RESID 125 (R): H 8.340 8.340 7.626 0.714 RESID 126 (E): N 117.125 117.125 118.591 -1.466 RESID 126 (E): HA 4.179 4.179 4.079 0.100 RESID 126 (E): C 178.776 178.776 178.298 0.478 RESID 126 (E): CA 58.707 58.707 59.029 -0.322 RESID 126 (E): CB 29.607 29.607 29.274 0.333 RESID 126 (E): H 7.675 7.675 7.923 -0.248 RESID 127 (A): N 121.671 121.671 121.804 -0.133 RESID 127 (A): HA 3.870 3.870 4.124 -0.254 RESID 127 (A): C 180.006 180.006 179.716 0.290 RESID 127 (A): CA 54.967 54.967 54.821 0.146 RESID 127 (A): CB 17.785 17.785 18.470 -0.685 RESID 127 (A): H 7.900 7.900 7.464 0.436 RESID 128 (M): N 115.083 115.083 118.236 -3.153 RESID 128 (M): HA 4.211 4.211 4.143 0.068 RESID 128 (M): C 178.160 178.160 177.948 0.212 RESID 128 (M): CA 57.670 57.670 58.229 -0.559 RESID 128 (M): CB 31.930 31.930 32.268 -0.338 RESID 128 (M): H 8.353 8.353 8.360 -0.007 RESID 129 (R): N 119.493 119.493 118.134 1.359 RESID 129 (R): HA 3.747 3.747 4.086 -0.339 RESID 129 (R): CA 59.320 59.320 59.904 -0.584 RESID 129 (R): CB 29.812 29.812 29.815 -0.003 RESID 129 (R): H 7.904 7.904 7.668 0.236 RESID 130 (K): HA 4.073 4.073 4.092 -0.019 RESID 130 (K): C 178.421 178.421 179.002 -0.581 RESID 130 (K): CA 59.130 59.130 58.692 0.438 RESID 130 (K): CB 32.670 32.670 32.203 0.467 RESID 131 (L): N 118.200 118.200 119.832 -1.632 RESID 131 (L): HA 4.246 4.246 4.095 0.151 RESID 131 (L): C 178.363 178.363 177.666 0.697 RESID 131 (L): CA 57.177 57.177 57.764 -0.587 RESID 131 (L): CB 43.352 43.352 42.655 0.697 RESID 131 (L): H 8.059 8.059 8.131 -0.072 RESID 132 (L): N 115.873 115.873 114.084 1.789 RESID 132 (L): HA 4.416 4.416 4.414 0.002 RESID 132 (L): C 178.404 178.404 176.865 1.539 RESID 132 (L): CA 55.369 55.369 54.887 0.482 RESID 132 (L): CB 42.900 42.900 44.811 -1.911 RESID 132 (L): H 8.292 8.292 8.382 -0.090 RESID 133 (G): N 107.097 107.097 105.809 1.288 RESID 133 (G): CA 46.107 46.107 45.528 0.579 RESID 133 (G): H 7.672 7.672 7.795 -0.123 RESID 135 (Q): HA 4.326 4.326 3.612 0.714 RESID 135 (Q): C 175.917 175.917 173.833 2.084 RESID 135 (Q): CA 56.390 56.390 55.662 0.728 RESID 135 (Q): CB 29.390 29.390 27.960 1.430 RESID 136 (V): N 119.530 119.530 120.682 -1.152 RESID 136 (V): HA 4.250 4.250 4.226 0.024 RESID 136 (V): C 175.832 175.832 175.992 -0.160 RESID 136 (V): CA 61.833 61.833 61.371 0.462 RESID 136 (V): CB 33.037 33.037 33.512 -0.475 RESID 136 (V): H 7.878 7.878 7.729 0.149 RESID 137 (G): N 112.040 112.040 114.560 -2.520 RESID 137 (G): CA 45.086 45.086 46.606 -1.520 RESID 137 (G): H 8.736 8.736 8.549 0.187 RESID 141 (I): HA 3.765 3.765 3.694 0.071 RESID 141 (I): C 176.974 176.974 177.371 -0.397 RESID 141 (I): CA 63.180 63.180 64.631 -1.451 RESID 141 (I): CB 36.740 36.740 37.798 -1.058 RESID 142 (E): N 118.989 118.989 117.252 1.737 RESID 142 (E): HA 3.955 3.955 4.062 -0.107 RESID 142 (E): C 179.211 179.211 177.194 2.017 RESID 142 (E): CA 59.384 59.384 58.671 0.713 RESID 142 (E): CB 29.116 29.116 28.643 0.473 RESID 142 (E): H 8.067 8.067 8.783 -0.716 RESID 143 (E): N 117.954 117.954 117.267 0.687 RESID 143 (E): HA 4.045 4.045 4.284 -0.239 RESID 143 (E): C 178.455 178.455 178.202 0.253 RESID 143 (E): CA 59.228 59.228 57.533 1.695 RESID 143 (E): CB 29.628 29.628 30.323 -0.695 RESID 143 (E): H 7.633 7.633 7.564 0.069 RESID 144 (I): N 119.581 119.581 121.173 -1.592 RESID 144 (I): HA 3.805 3.805 3.719 0.086 RESID 144 (I): C 178.092 178.092 177.807 0.285 RESID 144 (I): CA 64.947 64.947 64.720 0.227 RESID 144 (I): CB 38.457 38.457 37.932 0.525 RESID 144 (I): H 7.598 7.598 7.283 0.315 RESID 145 (I): N 116.702 116.702 120.399 -3.697 RESID 145 (I): HA 3.700 3.700 3.621 0.079 RESID 145 (I): C 177.184 177.184 176.920 0.264 RESID 145 (I): CA 64.377 64.377 64.490 -0.113 RESID 145 (I): CB 37.478 37.478 37.875 -0.397 RESID 145 (I): H 8.035 8.035 7.655 0.380 RESID 146 (R): N 118.923 118.923 117.621 1.302 RESID 146 (R): HA 4.091 4.091 3.992 0.099 RESID 146 (R): C 177.768 177.768 177.307 0.461 RESID 146 (R): CA 59.241 59.241 59.286 -0.045 RESID 146 (R): CB 30.132 30.132 29.620 0.512 RESID 146 (R): H 7.554 7.554 7.472 0.082 RESID 147 (D): N 116.963 116.963 118.035 -1.072 RESID 147 (D): HA 4.580 4.580 4.460 0.120 RESID 147 (D): C 177.272 177.272 178.060 -0.788 RESID 147 (D): CA 55.858 55.858 56.741 -0.883 RESID 147 (D): CB 41.799 41.799 40.713 1.086 RESID 147 (D): H 7.653 7.653 7.808 -0.155 RESID 148 (V): N 113.980 113.980 117.484 -3.504 RESID 148 (V): HA 4.134 4.134 3.883 0.251 RESID 148 (V): C 176.607 176.607 177.242 -0.635 RESID 148 (V): CA 63.064 63.064 64.909 -1.845 RESID 148 (V): CB 32.842 32.842 32.020 0.822 RESID 148 (V): H 7.725 7.725 7.517 0.208 RESID 149 (D): N 119.370 119.370 121.358 -1.988 RESID 149 (D): HA 4.737 4.737 4.801 -0.064 RESID 149 (D): C 176.889 176.889 175.989 0.900 RESID 149 (D): CA 52.729 52.729 53.563 -0.834 RESID 149 (D): CB 39.201 39.201 38.882 0.319 RESID 149 (D): H 7.964 7.964 8.595 -0.631 RESID 150 (L): N 126.597 126.597 119.902 6.695 RESID 150 (L): HA 4.127 4.127 4.388 -0.261 RESID 150 (L): C 178.431 178.431 176.894 1.537 RESID 150 (L): CA 57.443 57.443 54.407 3.037 RESID 150 (L): CB 42.547 42.547 41.105 1.442 RESID 150 (L): H 7.857 7.857 8.148 -0.291 RESID 151 (N): N 112.525 112.525 116.246 -3.721 RESID 151 (N): HA 4.856 4.856 4.770 0.086 RESID 151 (N): C 176.665 176.665 175.803 0.862 RESID 151 (N): CA 51.684 51.684 53.069 -1.385 RESID 151 (N): CB 37.338 37.338 40.697 -3.359 RESID 151 (N): H 8.015 8.015 7.651 0.364 RESID 152 (G): N 108.895 108.895 111.033 -2.138 RESID 152 (G): C 174.818 174.818 173.330 1.488 RESID 152 (G): CA 47.652 47.652 45.442 2.210 RESID 152 (G): H 7.623 7.623 8.188 -0.565 RESID 153 (D): N 118.899 118.899 120.492 -1.593 RESID 153 (D): HA 4.569 4.569 4.617 -0.048 RESID 153 (D): C 177.770 177.770 177.154 0.616 RESID 153 (D): CA 53.422 53.422 54.352 -0.930 RESID 153 (D): CB 40.612 40.612 41.992 -1.380 RESID 153 (D): H 8.025 8.025 8.483 -0.458 RESID 154 (G): N 112.922 112.922 109.800 3.122 RESID 154 (G): C 173.426 173.426 173.296 0.130 RESID 154 (G): CA 45.831 45.831 45.241 0.590 RESID 154 (G): H 10.378 10.378 9.168 1.210 RESID 155 (R): N 118.172 118.172 117.506 0.666 RESID 155 (R): HA 4.915 4.915 5.171 -0.256 RESID 155 (R): C 174.500 174.500 174.658 -0.158 RESID 155 (R): CA 53.847 53.847 54.520 -0.673 RESID 155 (R): CB 33.020 33.020 35.013 -1.993 RESID 155 (R): H 8.050 8.050 7.728 0.322 RESID 156 (V): N 126.397 126.397 120.359 6.038 RESID 156 (V): HA 5.107 5.107 4.661 0.446 RESID 156 (V): C 175.615 175.615 175.234 0.381 RESID 156 (V): CA 61.303 61.303 60.844 0.459 RESID 156 (V): CB 32.915 32.915 32.816 0.099 RESID 156 (V): H 9.407 9.407 8.181 1.226 RESID 157 (D): N 127.907 127.907 127.696 0.211 RESID 157 (D): HA 5.174 5.174 5.037 0.137 RESID 157 (D): C 176.218 176.218 176.728 -0.510 RESID 157 (D): CA 52.653 52.653 52.615 0.038 RESID 157 (D): CB 41.905 41.905 43.464 -1.559 RESID 157 (D): H 8.805 8.805 8.046 0.759 RESID 158 (F): N 118.693 118.693 120.132 -1.439 RESID 158 (F): HA 3.730 3.730 3.424 0.306 RESID 158 (F): C 176.547 176.547 177.024 -0.477 RESID 158 (F): CA 62.579 62.579 61.553 1.026 RESID 158 (F): CB 38.636 38.636 39.446 -0.809 RESID 158 (F): H 8.836 8.836 8.795 0.041 RESID 159 (E): N 117.881 117.881 118.547 -0.666 RESID 159 (E): HA 3.760 3.760 3.773 -0.013 RESID 159 (E): C 180.429 180.429 178.606 1.823 RESID 159 (E): CA 60.258 60.258 59.773 0.485 RESID 159 (E): CB 28.882 28.882 28.946 -0.064 RESID 159 (E): H 8.159 8.159 7.806 0.353 RESID 160 (E): N 120.813 120.813 120.011 0.802 RESID 160 (E): HA 4.042 4.042 4.052 -0.010 RESID 160 (E): C 179.544 179.544 178.573 0.971 RESID 160 (E): CA 58.867 58.867 58.871 -0.004 RESID 160 (E): CB 29.685 29.685 29.551 0.134 RESID 160 (E): H 8.583 8.583 8.062 0.521 RESID 161 (F): N 123.389 123.389 120.526 2.863 RESID 161 (F): HA 4.035 4.035 4.148 -0.113 RESID 161 (F): C 176.432 176.432 177.169 -0.737 RESID 161 (F): CA 61.384 61.384 61.294 0.090 RESID 161 (F): CB 39.650 39.650 39.114 0.536 RESID 161 (F): H 8.835 8.835 8.067 0.768 RESID 162 (V): N 119.378 119.378 118.716 0.662 RESID 162 (V): HA 3.034 3.034 3.313 -0.279 RESID 162 (V): C 179.125 179.125 177.897 1.228 RESID 162 (V): CA 66.924 66.924 66.458 0.466 RESID 162 (V): CB 31.415 31.415 30.859 0.556 RESID 162 (V): H 8.474 8.474 7.516 0.958 RESID 163 (R): N 119.505 119.505 118.632 0.873 RESID 163 (R): HA 3.974 3.974 3.989 -0.015 RESID 163 (R): C 178.602 178.602 178.904 -0.302 RESID 163 (R): CA 59.250 59.250 58.530 0.720 RESID 163 (R): CB 29.451 29.451 29.425 0.026 RESID 163 (R): H 7.513 7.513 7.800 -0.287 RESID 164 (M): N 119.076 119.076 119.032 0.044 RESID 164 (M): HA 4.015 4.015 4.136 -0.121 RESID 164 (M): C 177.036 177.036 177.737 -0.701 RESID 164 (M): CA 58.674 58.674 57.738 0.936 RESID 164 (M): CB 32.734 32.734 31.999 0.735 RESID 164 (M): H 7.735 7.735 7.765 -0.030 RESID 165 (M): N 114.128 114.128 117.825 -3.697 RESID 165 (M): HA 4.418 4.418 4.063 0.355 RESID 165 (M): C 176.607 176.607 177.984 -1.377 RESID 165 (M): CA 54.799 54.799 58.294 -3.494 RESID 165 (M): CB 32.119 32.119 32.773 -0.654 RESID 165 (M): H 7.482 7.482 7.469 0.013 RESID 166 (S): N 114.238 114.238 114.224 0.014 RESID 166 (S): HA 4.590 4.590 4.193 0.397 RESID 166 (S): C 173.167 173.167 175.285 -2.118 RESID 166 (S): CA 58.521 58.521 59.842 -1.321 RESID 166 (S): CB 64.174 64.174 63.606 0.568 RESID 166 (S): H 7.530 7.530 7.913 -0.383 N HA C CA CB H RESID 100 (G): -1.317 ----- -0.638 -0.637 ----- 0.011 RESID 101 (V): -3.688 0.173 -0.235 -0.410 0.156 0.075 RESID 102 (K): 1.297 -0.053 -0.286 -0.305 0.966 -0.090 RESID 103 (E): 1.171 0.094 1.173 0.740 0.133 -0.627 RESID 104 (L): 2.318 -0.281 0.413 1.053 -0.087 1.071 RESID 105 (R): -0.159 -0.159 0.437 -0.465 -0.837 -0.290 RESID 106 (D): 0.934 -0.027 0.760 0.219 -0.392 -0.647 RESID 107 (A): 1.001 0.005 -1.138 0.101 -0.282 0.470 RESID 108 (F): -0.490 -0.497 -0.345 0.683 0.614 0.318 RESID 109 (R): -1.806 0.205 0.692 -0.371 0.129 -0.238 RESID 110 (E): -0.772 0.068 -0.025 -0.345 0.125 0.042 RESID 111 (F): 1.689 0.343 -0.583 -2.450 0.401 0.405 RESID 112 (D): -0.274 -0.041 -0.412 -1.853 -0.232 -0.092 RESID 113 (T): 0.539 0.024 0.713 -0.502 -0.201 -0.626 RESID 114 (N): -2.169 0.361 0.346 -2.247 -1.584 0.122 RESID 115 (G): 2.425 ----- 0.111 2.011 ----- -0.626 RESID 116 (D): -2.652 0.039 -0.200 -0.092 -0.146 0.006 RESID 117 (G): 3.446 ----- -0.263 0.389 ----- 1.367 RESID 118 (E): -0.823 -0.430 -0.759 -0.209 -0.525 -0.396 RESID 119 (I): 3.948 0.270 -0.444 1.052 0.824 1.262 RESID 120 (S): 3.408 0.076 -0.238 -0.783 0.908 0.877 RESID 121 (T): 1.240 -0.318 ----- 1.560 -0.815 0.068 RESID 122 (S): ----- -0.171 1.117 2.645 -0.344 ----- RESID 123 (E): 4.017 0.072 2.147 0.223 -0.022 -0.780 RESID 124 (L): 4.451 -0.327 -0.325 1.670 -0.367 1.491 RESID 125 (R): -1.447 -0.204 0.087 0.372 0.236 0.714 RESID 126 (E): -1.466 0.100 0.478 -0.322 0.333 -0.248 RESID 127 (A): -0.133 -0.254 0.290 0.146 -0.685 0.436 RESID 128 (M): -3.153 0.068 0.212 -0.559 -0.338 -0.007 RESID 129 (R): 1.359 -0.339 ----- -0.584 -0.003 0.236 RESID 130 (K): ----- -0.019 -0.581 0.438 0.467 ----- RESID 131 (L): -1.632 0.151 0.697 -0.587 0.697 -0.072 RESID 132 (L): 1.789 0.002 1.539 0.482 -1.911 -0.090 RESID 133 (G): 1.288 ----- ----- 0.579 ----- -0.123 RESID 135 (Q): ----- 0.714 2.084 0.728 1.430 ----- RESID 136 (V): -1.152 0.024 -0.160 0.462 -0.475 0.149 RESID 137 (G): -2.520 ----- ----- -1.520 ----- 0.187 RESID 141 (I): ----- 0.071 -0.397 -1.451 -1.058 ----- RESID 142 (E): 1.737 -0.107 2.017 0.713 0.473 -0.716 RESID 143 (E): 0.687 -0.239 0.253 1.695 -0.695 0.069 RESID 144 (I): -1.592 0.086 0.285 0.227 0.525 0.315 RESID 145 (I): -3.697 0.079 0.264 -0.113 -0.397 0.380 RESID 146 (R): 1.302 0.099 0.461 -0.045 0.512 0.082 RESID 147 (D): -1.072 0.120 -0.788 -0.883 1.086 -0.155 RESID 148 (V): -3.504 0.251 -0.635 -1.845 0.822 0.208 RESID 149 (D): -1.988 -0.064 0.900 -0.834 0.319 -0.631 RESID 150 (L): 6.695 -0.261 1.537 3.037 1.442 -0.291 RESID 151 (N): -3.721 0.086 0.862 -1.385 -3.359 0.364 RESID 152 (G): -2.138 ----- 1.488 2.210 ----- -0.565 RESID 153 (D): -1.593 -0.048 0.616 -0.930 -1.380 -0.458 RESID 154 (G): 3.122 ----- 0.130 0.590 ----- 1.210 RESID 155 (R): 0.666 -0.256 -0.158 -0.673 -1.993 0.322 RESID 156 (V): 6.038 0.446 0.381 0.459 0.099 1.226 RESID 157 (D): 0.211 0.137 -0.510 0.038 -1.559 0.759 RESID 158 (F): -1.439 0.306 -0.477 1.026 -0.809 0.041 RESID 159 (E): -0.666 -0.013 1.823 0.485 -0.064 0.353 RESID 160 (E): 0.802 -0.010 0.971 -0.004 0.134 0.521 RESID 161 (F): 2.863 -0.113 -0.737 0.090 0.536 0.768 RESID 162 (V): 0.662 -0.279 1.228 0.466 0.556 0.958 RESID 163 (R): 0.873 -0.015 -0.302 0.720 0.026 -0.287 RESID 164 (M): 0.044 -0.121 -0.701 0.936 0.735 -0.030 RESID 165 (M): -3.697 0.355 -1.377 -3.494 -0.654 0.013 RESID 166 (S): 0.014 0.397 -2.118 -1.321 0.568 -0.383 DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 60 Average Difference: -0.189 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 71 Average Difference: -0.060 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 60 Average Difference: -0.210 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 64 Average Difference: -0.024 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 57 Average Difference: 0.125 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 60 Average Difference: -0.143 +/- 0.554 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 117.263 3.972 RESID 99 (I): HA 4.164 4.164 4.789 -0.625 RESID 99 (I): C 175.982 175.982 175.824 0.158 RESID 99 (I): CA 61.700 61.700 59.997 1.703 RESID 99 (I): CB 38.572 38.572 40.430 -1.858 RESID 99 (I): H 8.045 8.045 7.661 0.384 RESID 100 (G): N 112.837 112.837 110.762 2.075 RESID 100 (G): C 174.458 174.458 175.512 -1.054 RESID 100 (G): CA 45.249 45.249 46.289 -1.040 RESID 100 (G): H 8.467 8.467 8.757 -0.290 RESID 101 (V): N 119.763 119.763 123.495 -3.732 RESID 101 (V): HA 3.944 3.944 3.854 0.090 RESID 101 (V): C 177.290 177.290 177.837 -0.547 RESID 101 (V): CA 65.721 65.721 66.271 -0.550 RESID 101 (V): CB 32.001 32.001 31.609 0.392 RESID 101 (V): H 8.180 8.180 7.971 0.209 RESID 102 (K): N 121.994 121.994 120.025 1.969 RESID 102 (K): HA 4.018 4.018 4.065 -0.047 RESID 102 (K): C 178.292 178.292 178.668 -0.376 RESID 102 (K): CA 59.780 59.780 60.038 -0.258 RESID 102 (K): CB 32.459 32.459 31.737 0.722 RESID 102 (K): H 8.371 8.371 8.349 0.022 RESID 103 (E): N 119.064 119.064 117.364 1.700 RESID 103 (E): HA 4.243 4.243 4.165 0.078 RESID 103 (E): C 179.983 179.983 178.280 1.703 RESID 103 (E): CA 59.947 59.947 59.066 0.881 RESID 103 (E): CB 29.194 29.194 29.177 0.017 RESID 103 (E): H 8.311 8.311 8.832 -0.521 RESID 104 (L): N 121.269 121.269 119.599 1.670 RESID 104 (L): HA 4.340 4.340 4.580 -0.240 RESID 104 (L): C 179.074 179.074 178.599 0.475 RESID 104 (L): CA 58.346 58.346 56.909 1.437 RESID 104 (L): CB 42.350 42.350 42.618 -0.268 RESID 104 (L): H 8.314 8.314 7.592 0.722 RESID 105 (R): N 120.637 120.637 120.715 -0.078 RESID 105 (R): HA 4.029 4.029 4.168 -0.139 RESID 105 (R): C 178.887 178.887 178.379 0.508 RESID 105 (R): CA 59.688 59.688 60.158 -0.470 RESID 105 (R): CB 29.392 29.392 30.171 -0.779 RESID 105 (R): H 8.702 8.702 8.896 -0.194 RESID 106 (D): N 120.040 120.040 118.968 1.072 RESID 106 (D): HA 4.444 4.444 4.429 0.015 RESID 106 (D): C 178.650 178.650 177.777 0.873 RESID 106 (D): CA 57.486 57.486 57.258 0.228 RESID 106 (D): CB 40.150 40.150 40.443 -0.293 RESID 106 (D): H 8.085 8.085 8.562 -0.477 RESID 107 (A): N 122.925 122.925 122.038 0.887 RESID 107 (A): HA 4.127 4.127 4.010 0.117 RESID 107 (A): C 178.387 178.387 179.363 -0.976 RESID 107 (A): CA 54.965 54.965 54.898 0.067 RESID 107 (A): CB 18.229 18.229 18.474 -0.245 RESID 107 (A): H 7.962 7.962 7.435 0.527 RESID 108 (F): N 118.738 118.738 119.885 -1.147 RESID 108 (F): HA 3.089 3.089 3.429 -0.340 RESID 108 (F): C 176.894 176.894 177.108 -0.214 RESID 108 (F): CA 61.300 61.300 60.983 0.317 RESID 108 (F): CB 39.520 39.520 38.666 0.854 RESID 108 (F): H 8.392 8.392 8.005 0.387 RESID 109 (R): N 115.762 115.762 118.977 -3.215 RESID 109 (R): HA 3.984 3.984 3.660 0.324 RESID 109 (R): C 178.317 178.317 177.504 0.813 RESID 109 (R): CA 58.870 58.870 59.137 -0.267 RESID 109 (R): CB 30.081 30.081 30.198 -0.117 RESID 109 (R): H 7.748 7.748 7.970 -0.222 RESID 110 (E): N 117.304 117.304 117.715 -0.411 RESID 110 (E): HA 3.964 3.964 3.842 0.122 RESID 110 (E): C 178.128 178.128 178.404 -0.276 RESID 110 (E): CA 58.373 58.373 58.838 -0.465 RESID 110 (E): CB 29.297 29.297 29.162 0.135 RESID 110 (E): H 7.437 7.437 7.719 -0.282 RESID 111 (F): N 116.764 116.764 114.337 2.427 RESID 111 (F): HA 4.518 4.518 4.195 0.323 RESID 111 (F): C 176.554 176.554 177.261 -0.707 RESID 111 (F): CA 58.031 58.031 59.925 -1.894 RESID 111 (F): CB 39.258 39.258 38.639 0.619 RESID 111 (F): H 7.577 7.577 7.017 0.560 RESID 112 (D): N 118.644 118.644 119.106 -0.462 RESID 112 (D): HA 4.565 4.565 4.562 0.003 RESID 112 (D): C 176.980 176.980 177.296 -0.316 RESID 112 (D): CA 52.316 52.316 54.268 -1.952 RESID 112 (D): CB 39.066 39.066 39.264 -0.198 RESID 112 (D): H 7.519 7.519 7.556 -0.037 RESID 113 (T): N 118.287 118.287 117.586 0.701 RESID 113 (T): HA 4.016 4.016 4.059 -0.043 RESID 113 (T): C 176.393 176.393 175.471 0.922 RESID 113 (T): CA 65.145 65.145 65.042 0.103 RESID 113 (T): CB 68.837 68.837 69.039 -0.202 RESID 113 (T): H 7.909 7.909 8.567 -0.658 RESID 114 (N): N 115.932 115.932 118.564 -2.632 RESID 114 (N): HA 4.873 4.873 4.529 0.344 RESID 114 (N): C 176.650 176.650 176.343 0.307 RESID 114 (N): CA 51.994 51.994 54.057 -2.063 RESID 114 (N): CB 37.379 37.379 39.111 -1.732 RESID 114 (N): H 8.077 8.077 7.788 0.289 RESID 115 (G): N 109.332 109.332 107.211 2.121 RESID 115 (G): C 174.800 174.800 174.639 0.161 RESID 115 (G): CA 47.476 47.476 45.687 1.789 RESID 115 (G): H 7.699 7.699 8.209 -0.510 RESID 116 (D): N 118.900 118.900 121.214 -2.314 RESID 116 (D): HA 4.571 4.571 4.589 -0.018 RESID 116 (D): C 177.569 177.569 177.667 -0.098 RESID 116 (D): CA 53.370 53.370 53.049 0.321 RESID 116 (D): CB 40.430 40.430 40.439 -0.009 RESID 116 (D): H 8.023 8.023 7.942 0.081 RESID 117 (G): N 112.570 112.570 108.933 3.637 RESID 117 (G): C 173.200 173.200 173.342 -0.142 RESID 117 (G): CA 45.638 45.638 45.483 0.155 RESID 117 (G): H 10.370 10.370 8.421 1.949 RESID 118 (E): N 117.446 117.446 116.979 0.467 RESID 118 (E): HA 4.920 4.920 5.828 -0.908 RESID 118 (E): C 174.368 174.368 175.062 -0.694 RESID 118 (E): CA 54.009 54.009 53.723 0.286 RESID 118 (E): CB 33.717 33.717 34.048 -0.331 RESID 118 (E): H 7.912 7.912 8.704 -0.792 RESID 119 (I): N 126.916 126.916 120.629 6.287 RESID 119 (I): HA 4.955 4.955 4.645 0.310 RESID 119 (I): C 175.569 175.569 175.040 0.529 RESID 119 (I): CA 59.779 59.779 60.381 -0.602 RESID 119 (I): CB 37.986 37.986 39.569 -1.583 RESID 119 (I): H 9.396 9.396 8.278 1.118 RESID 120 (S): N 124.347 124.347 120.601 3.746 RESID 120 (S): HA 4.880 4.880 5.314 -0.434 RESID 120 (S): C 175.616 175.616 175.848 -0.232 RESID 120 (S): CA 56.953 56.953 55.864 1.089 RESID 120 (S): CB 65.788 65.788 65.625 0.163 RESID 120 (S): H 9.274 9.274 8.071 1.203 RESID 121 (T): N 114.110 114.110 115.725 -1.615 RESID 121 (T): HA 3.843 3.843 4.053 -0.210 RESID 121 (T): CA 66.940 66.940 66.123 0.817 RESID 121 (T): CB 67.965 67.965 68.515 -0.550 RESID 121 (T): H 8.793 8.793 8.946 -0.153 RESID 122 (S): HA 4.242 4.242 4.165 0.077 RESID 122 (S): C 177.216 177.216 175.645 1.571 RESID 122 (S): CA 62.340 62.340 60.508 1.832 RESID 122 (S): CB 62.340 62.340 62.798 -0.458 RESID 123 (E): N 123.363 123.363 122.201 1.162 RESID 123 (E): HA 4.231 4.231 4.320 -0.089 RESID 123 (E): C 180.458 180.458 177.686 2.772 RESID 123 (E): CA 58.708 58.708 57.666 1.042 RESID 123 (E): CB 29.512 29.512 30.150 -0.638 RESID 123 (E): H 7.752 7.752 7.243 0.509 RESID 124 (L): N 122.468 122.468 121.536 0.932 RESID 124 (L): HA 3.988 3.988 3.897 0.091 RESID 124 (L): C 177.807 177.807 178.380 -0.573 RESID 124 (L): CA 57.972 57.972 58.036 -0.064 RESID 124 (L): CB 41.353 41.353 41.984 -0.631 RESID 124 (L): H 8.815 8.815 8.620 0.195 RESID 125 (R): N 119.165 119.165 118.743 0.422 RESID 125 (R): HA 3.696 3.696 3.925 -0.229 RESID 125 (R): C 178.343 178.343 178.278 0.065 RESID 125 (R): CA 60.485 60.485 59.394 1.091 RESID 125 (R): CB 30.323 30.323 29.951 0.372 RESID 125 (R): H 8.340 8.340 7.754 0.586 RESID 126 (E): N 117.125 117.125 118.386 -1.261 RESID 126 (E): HA 4.179 4.179 4.115 0.064 RESID 126 (E): C 178.776 178.776 178.666 0.110 RESID 126 (E): CA 58.707 58.707 58.845 -0.138 RESID 126 (E): CB 29.607 29.607 29.254 0.353 RESID 126 (E): H 7.675 7.675 7.957 -0.282 RESID 127 (A): N 121.671 121.671 122.816 -1.145 RESID 127 (A): HA 3.870 3.870 4.216 -0.346 RESID 127 (A): C 180.006 180.006 179.685 0.321 RESID 127 (A): CA 54.967 54.967 55.050 -0.083 RESID 127 (A): CB 17.785 17.785 18.545 -0.760 RESID 127 (A): H 7.900 7.900 7.736 0.164 RESID 128 (M): N 115.083 115.083 118.024 -2.941 RESID 128 (M): HA 4.211 4.211 4.048 0.163 RESID 128 (M): C 178.160 178.160 178.335 -0.175 RESID 128 (M): CA 57.670 57.670 59.376 -1.706 RESID 128 (M): CB 31.930 31.930 32.379 -0.449 RESID 128 (M): H 8.353 8.353 7.932 0.421 RESID 129 (R): N 119.493 119.493 120.223 -0.730 RESID 129 (R): HA 3.747 3.747 4.039 -0.292 RESID 129 (R): CA 59.320 59.320 59.373 -0.053 RESID 129 (R): CB 29.812 29.812 30.176 -0.364 RESID 129 (R): H 7.904 7.904 7.582 0.322 RESID 130 (K): HA 4.073 4.073 4.141 -0.068 RESID 130 (K): C 178.421 178.421 178.920 -0.499 RESID 130 (K): CA 59.130 59.130 57.925 1.204 RESID 130 (K): CB 32.670 32.670 32.351 0.319 RESID 131 (L): N 118.200 118.200 119.529 -1.329 RESID 131 (L): HA 4.246 4.246 4.200 0.046 RESID 131 (L): C 178.363 178.363 177.894 0.469 RESID 131 (L): CA 57.177 57.177 57.548 -0.371 RESID 131 (L): CB 43.352 43.352 42.652 0.700 RESID 131 (L): H 8.059 8.059 7.835 0.224 RESID 132 (L): N 115.873 115.873 115.449 0.424 RESID 132 (L): HA 4.416 4.416 4.498 -0.082 RESID 132 (L): C 178.404 178.404 177.573 0.831 RESID 132 (L): CA 55.369 55.369 55.055 0.314 RESID 132 (L): CB 42.900 42.900 44.083 -1.183 RESID 132 (L): H 8.292 8.292 8.098 0.194 RESID 133 (G): N 107.097 107.097 106.733 0.364 RESID 133 (G): CA 46.107 46.107 45.409 0.698 RESID 133 (G): H 7.672 7.672 7.870 -0.198 RESID 135 (Q): HA 4.326 4.326 4.421 -0.095 RESID 135 (Q): C 175.917 175.917 175.363 0.554 RESID 135 (Q): CA 56.390 56.390 54.621 1.769 RESID 135 (Q): CB 29.390 29.390 30.476 -1.086 RESID 136 (V): N 119.530 119.530 121.190 -1.660 RESID 136 (V): HA 4.250 4.250 3.905 0.345 RESID 136 (V): C 175.832 175.832 176.440 -0.608 RESID 136 (V): CA 61.833 61.833 63.598 -1.765 RESID 136 (V): CB 33.037 33.037 32.382 0.655 RESID 136 (V): H 7.878 7.878 8.463 -0.585 RESID 137 (G): N 112.040 112.040 105.014 7.026 RESID 137 (G): CA 45.086 45.086 44.878 0.208 RESID 137 (G): H 8.736 8.736 7.756 0.980 RESID 141 (I): HA 3.765 3.765 4.139 -0.374 RESID 141 (I): C 176.974 176.974 176.601 0.373 RESID 141 (I): CA 63.180 63.180 61.807 1.373 RESID 141 (I): CB 36.740 36.740 38.865 -2.126 RESID 142 (E): N 118.989 118.989 120.088 -1.099 RESID 142 (E): HA 3.955 3.955 4.251 -0.296 RESID 142 (E): C 179.211 179.211 177.164 2.047 RESID 142 (E): CA 59.384 59.384 57.922 1.462 RESID 142 (E): CB 29.116 29.116 29.385 -0.269 RESID 142 (E): H 8.067 8.067 8.394 -0.327 RESID 143 (E): N 117.954 117.954 118.640 -0.686 RESID 143 (E): HA 4.045 4.045 4.316 -0.271 RESID 143 (E): C 178.455 178.455 177.649 0.806 RESID 143 (E): CA 59.228 59.228 57.508 1.720 RESID 143 (E): CB 29.628 29.628 29.538 0.090 RESID 143 (E): H 7.633 7.633 8.424 -0.791 RESID 144 (I): N 119.581 119.581 120.951 -1.370 RESID 144 (I): HA 3.805 3.805 3.868 -0.063 RESID 144 (I): C 178.092 178.092 177.106 0.986 RESID 144 (I): CA 64.947 64.947 63.602 1.345 RESID 144 (I): CB 38.457 38.457 38.049 0.408 RESID 144 (I): H 7.598 7.598 7.936 -0.338 RESID 145 (I): N 116.702 116.702 119.661 -2.959 RESID 145 (I): HA 3.700 3.700 3.683 0.017 RESID 145 (I): C 177.184 177.184 176.801 0.383 RESID 145 (I): CA 64.377 64.377 63.678 0.698 RESID 145 (I): CB 37.478 37.478 37.840 -0.362 RESID 145 (I): H 8.035 8.035 8.077 -0.042 RESID 146 (R): N 118.923 118.923 120.070 -1.147 RESID 146 (R): HA 4.091 4.091 3.927 0.164 RESID 146 (R): C 177.768 177.768 177.479 0.289 RESID 146 (R): CA 59.241 59.241 59.761 -0.520 RESID 146 (R): CB 30.132 30.132 29.710 0.422 RESID 146 (R): H 7.554 7.554 7.530 0.024 RESID 147 (D): N 116.963 116.963 118.299 -1.336 RESID 147 (D): HA 4.580 4.580 4.387 0.193 RESID 147 (D): C 177.272 177.272 178.478 -1.206 RESID 147 (D): CA 55.858 55.858 56.791 -0.933 RESID 147 (D): CB 41.799 41.799 40.440 1.359 RESID 147 (D): H 7.653 7.653 7.698 -0.045 RESID 148 (V): N 113.980 113.980 117.480 -3.500 RESID 148 (V): HA 4.134 4.134 3.818 0.316 RESID 148 (V): C 176.607 176.607 176.948 -0.341 RESID 148 (V): CA 63.064 63.064 65.514 -2.450 RESID 148 (V): CB 32.842 32.842 32.097 0.745 RESID 148 (V): H 7.725 7.725 7.300 0.425 RESID 149 (D): N 119.370 119.370 120.590 -1.220 RESID 149 (D): HA 4.737 4.737 4.712 0.025 RESID 149 (D): C 176.889 176.889 175.811 1.078 RESID 149 (D): CA 52.729 52.729 52.962 -0.233 RESID 149 (D): CB 39.201 39.201 39.724 -0.523 RESID 149 (D): H 7.964 7.964 8.650 -0.686 RESID 150 (L): N 126.597 126.597 123.496 3.101 RESID 150 (L): HA 4.127 4.127 4.415 -0.288 RESID 150 (L): C 178.431 178.431 176.533 1.898 RESID 150 (L): CA 57.443 57.443 55.662 1.781 RESID 150 (L): CB 42.547 42.547 41.496 1.051 RESID 150 (L): H 7.857 7.857 7.469 0.388 RESID 151 (N): N 112.525 112.525 115.218 -2.693 RESID 151 (N): HA 4.856 4.856 4.709 0.147 RESID 151 (N): C 176.665 176.665 176.362 0.303 RESID 151 (N): CA 51.684 51.684 52.670 -0.987 RESID 151 (N): CB 37.338 37.338 38.380 -1.042 RESID 151 (N): H 8.015 8.015 7.816 0.199 RESID 152 (G): N 108.895 108.895 107.652 1.243 RESID 152 (G): C 174.818 174.818 175.234 -0.416 RESID 152 (G): CA 47.652 47.652 46.059 1.593 RESID 152 (G): H 7.623 7.623 7.858 -0.235 RESID 153 (D): N 118.899 118.899 122.221 -3.322 RESID 153 (D): HA 4.569 4.569 4.617 -0.048 RESID 153 (D): C 177.770 177.770 177.233 0.537 RESID 153 (D): CA 53.422 53.422 54.936 -1.514 RESID 153 (D): CB 40.612 40.612 41.188 -0.576 RESID 153 (D): H 8.025 8.025 9.044 -1.019 RESID 154 (G): N 112.922 112.922 107.775 5.147 RESID 154 (G): C 173.426 173.426 172.786 0.640 RESID 154 (G): CA 45.831 45.831 45.360 0.471 RESID 154 (G): H 10.378 10.378 9.401 0.977 RESID 155 (R): N 118.172 118.172 117.471 0.701 RESID 155 (R): HA 4.915 4.915 5.536 -0.621 RESID 155 (R): C 174.500 174.500 174.108 0.392 RESID 155 (R): CA 53.847 53.847 54.053 -0.206 RESID 155 (R): CB 33.020 33.020 34.041 -1.021 RESID 155 (R): H 8.050 8.050 7.761 0.289 RESID 156 (V): N 126.397 126.397 121.448 4.949 RESID 156 (V): HA 5.107 5.107 4.968 0.139 RESID 156 (V): C 175.615 175.615 174.799 0.816 RESID 156 (V): CA 61.303 61.303 60.782 0.521 RESID 156 (V): CB 32.915 32.915 34.649 -1.734 RESID 156 (V): H 9.407 9.407 8.337 1.070 RESID 157 (D): N 127.907 127.907 126.342 1.565 RESID 157 (D): HA 5.174 5.174 5.162 0.012 RESID 157 (D): C 176.218 176.218 177.122 -0.904 RESID 157 (D): CA 52.653 52.653 52.377 0.276 RESID 157 (D): CB 41.905 41.905 42.891 -0.986 RESID 157 (D): H 8.805 8.805 8.117 0.688 RESID 158 (F): N 118.693 118.693 120.527 -1.834 RESID 158 (F): HA 3.730 3.730 3.514 0.216 RESID 158 (F): C 176.547 176.547 176.529 0.018 RESID 158 (F): CA 62.579 62.579 61.417 1.162 RESID 158 (F): CB 38.636 38.636 39.216 -0.580 RESID 158 (F): H 8.836 8.836 8.696 0.140 RESID 159 (E): N 117.881 117.881 118.285 -0.404 RESID 159 (E): HA 3.760 3.760 3.774 -0.014 RESID 159 (E): C 180.429 180.429 178.290 2.139 RESID 159 (E): CA 60.258 60.258 59.543 0.715 RESID 159 (E): CB 28.882 28.882 28.149 0.733 RESID 159 (E): H 8.159 8.159 8.818 -0.659 RESID 160 (E): N 120.813 120.813 118.907 1.906 RESID 160 (E): HA 4.042 4.042 4.050 -0.008 RESID 160 (E): C 179.544 179.544 178.597 0.947 RESID 160 (E): CA 58.867 58.867 58.584 0.283 RESID 160 (E): CB 29.685 29.685 29.167 0.518 RESID 160 (E): H 8.583 8.583 8.522 0.061 RESID 161 (F): N 123.389 123.389 120.989 2.400 RESID 161 (F): HA 4.035 4.035 4.114 -0.079 RESID 161 (F): C 176.432 176.432 177.112 -0.680 RESID 161 (F): CA 61.384 61.384 61.264 0.120 RESID 161 (F): CB 39.650 39.650 39.073 0.577 RESID 161 (F): H 8.835 8.835 7.826 1.009 RESID 162 (V): N 119.378 119.378 118.383 0.995 RESID 162 (V): HA 3.034 3.034 3.371 -0.337 RESID 162 (V): C 179.125 179.125 177.838 1.287 RESID 162 (V): CA 66.924 66.924 66.326 0.598 RESID 162 (V): CB 31.415 31.415 30.965 0.450 RESID 162 (V): H 8.474 8.474 7.428 1.046 RESID 163 (R): N 119.505 119.505 119.633 -0.128 RESID 163 (R): HA 3.974 3.974 3.860 0.114 RESID 163 (R): C 178.602 178.602 177.490 1.112 RESID 163 (R): CA 59.250 59.250 58.922 0.328 RESID 163 (R): CB 29.451 29.451 29.904 -0.453 RESID 163 (R): H 7.513 7.513 7.432 0.081 RESID 164 (M): N 119.076 119.076 117.144 1.932 RESID 164 (M): HA 4.015 4.015 4.093 -0.078 RESID 164 (M): C 177.036 177.036 177.822 -0.786 RESID 164 (M): CA 58.674 58.674 58.131 0.543 RESID 164 (M): CB 32.734 32.734 32.471 0.263 RESID 164 (M): H 7.735 7.735 7.268 0.467 RESID 165 (M): N 114.128 114.128 117.995 -3.867 RESID 165 (M): HA 4.418 4.418 4.204 0.214 RESID 165 (M): C 176.607 176.607 177.215 -0.608 RESID 165 (M): CA 54.799 54.799 56.490 -1.691 RESID 165 (M): CB 32.119 32.119 32.576 -0.457 RESID 165 (M): H 7.482 7.482 7.375 0.107 RESID 166 (S): N 114.238 114.238 114.542 -0.304 RESID 166 (S): HA 4.590 4.590 4.425 0.165 RESID 166 (S): C 173.167 173.167 173.111 0.056 RESID 166 (S): CA 58.521 58.521 58.950 -0.429 RESID 166 (S): CB 64.174 64.174 64.184 -0.010 RESID 166 (S): H 7.530 7.530 7.552 -0.022 N HA C CA CB H RESID 100 (G): 2.075 ----- -1.054 -1.040 ----- -0.290 RESID 101 (V): -3.732 0.090 -0.547 -0.550 0.392 0.209 RESID 102 (K): 1.969 -0.047 -0.376 -0.258 0.722 0.022 RESID 103 (E): 1.700 0.078 1.703 0.881 0.017 -0.521 RESID 104 (L): 1.670 -0.240 0.475 1.437 -0.268 0.722 RESID 105 (R): -0.078 -0.139 0.508 -0.470 -0.779 -0.194 RESID 106 (D): 1.072 0.015 0.873 0.228 -0.293 -0.477 RESID 107 (A): 0.887 0.117 -0.976 0.067 -0.245 0.527 RESID 108 (F): -1.147 -0.340 -0.214 0.317 0.854 0.387 RESID 109 (R): -3.215 0.324 0.813 -0.267 -0.117 -0.222 RESID 110 (E): -0.411 0.122 -0.276 -0.465 0.135 -0.282 RESID 111 (F): 2.427 0.323 -0.707 -1.894 0.619 0.560 RESID 112 (D): -0.462 0.003 -0.316 -1.952 -0.198 -0.037 RESID 113 (T): 0.701 -0.043 0.922 0.103 -0.202 -0.658 RESID 114 (N): -2.632 0.344 0.307 -2.063 -1.732 0.289 RESID 115 (G): 2.121 ----- 0.161 1.789 ----- -0.510 RESID 116 (D): -2.314 -0.018 -0.098 0.321 -0.009 0.081 RESID 117 (G): 3.637 ----- -0.142 0.155 ----- 1.949 RESID 118 (E): 0.467 -0.908 -0.694 0.286 -0.331 -0.792 RESID 119 (I): 6.287 0.310 0.529 -0.602 -1.583 1.118 RESID 120 (S): 3.746 -0.434 -0.232 1.089 0.163 1.203 RESID 121 (T): -1.615 -0.210 ----- 0.817 -0.550 -0.153 RESID 122 (S): ----- 0.077 1.571 1.832 -0.458 ----- RESID 123 (E): 1.162 -0.089 2.772 1.042 -0.638 0.509 RESID 124 (L): 0.932 0.091 -0.573 -0.064 -0.631 0.195 RESID 125 (R): 0.422 -0.229 0.065 1.091 0.372 0.586 RESID 126 (E): -1.261 0.064 0.110 -0.138 0.353 -0.282 RESID 127 (A): -1.145 -0.346 0.321 -0.083 -0.760 0.164 RESID 128 (M): -2.941 0.163 -0.175 -1.706 -0.449 0.421 RESID 129 (R): -0.730 -0.292 ----- -0.053 -0.364 0.322 RESID 130 (K): ----- -0.068 -0.499 1.204 0.319 ----- RESID 131 (L): -1.329 0.046 0.469 -0.371 0.700 0.224 RESID 132 (L): 0.424 -0.082 0.831 0.314 -1.183 0.194 RESID 133 (G): 0.364 ----- ----- 0.698 ----- -0.198 RESID 135 (Q): ----- -0.095 0.554 1.769 -1.086 ----- RESID 136 (V): -1.660 0.345 -0.608 -1.765 0.655 -0.585 RESID 137 (G): 7.026 ----- ----- 0.208 ----- 0.980 RESID 141 (I): ----- -0.374 0.373 1.373 -2.126 ----- RESID 142 (E): -1.099 -0.296 2.047 1.462 -0.269 -0.327 RESID 143 (E): -0.686 -0.271 0.806 1.720 0.090 -0.791 RESID 144 (I): -1.370 -0.063 0.986 1.345 0.408 -0.338 RESID 145 (I): -2.959 0.017 0.383 0.698 -0.362 -0.042 RESID 146 (R): -1.147 0.164 0.289 -0.520 0.422 0.024 RESID 147 (D): -1.336 0.193 -1.206 -0.933 1.359 -0.045 RESID 148 (V): -3.500 0.316 -0.341 -2.450 0.745 0.425 RESID 149 (D): -1.220 0.025 1.078 -0.233 -0.523 -0.686 RESID 150 (L): 3.101 -0.288 1.898 1.781 1.051 0.388 RESID 151 (N): -2.693 0.147 0.303 -0.987 -1.042 0.199 RESID 152 (G): 1.243 ----- -0.416 1.593 ----- -0.235 RESID 153 (D): -3.322 -0.048 0.537 -1.514 -0.576 -1.019 RESID 154 (G): 5.147 ----- 0.640 0.471 ----- 0.977 RESID 155 (R): 0.701 -0.621 0.392 -0.206 -1.021 0.289 RESID 156 (V): 4.949 0.139 0.816 0.521 -1.734 1.070 RESID 157 (D): 1.565 0.012 -0.904 0.276 -0.986 0.688 RESID 158 (F): -1.834 0.216 0.018 1.162 -0.580 0.140 RESID 159 (E): -0.404 -0.014 2.139 0.715 0.733 -0.659 RESID 160 (E): 1.906 -0.008 0.947 0.283 0.518 0.061 RESID 161 (F): 2.400 -0.079 -0.680 0.120 0.577 1.009 RESID 162 (V): 0.995 -0.337 1.287 0.598 0.450 1.046 RESID 163 (R): -0.128 0.114 1.112 0.328 -0.453 0.081 RESID 164 (M): 1.932 -0.078 -0.786 0.543 0.263 0.467 RESID 165 (M): -3.867 0.214 -0.608 -1.691 -0.457 0.107 RESID 166 (S): -0.304 0.165 0.056 -0.429 -0.010 -0.022 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 60 Average Difference: -0.274 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 71 Average Difference: -0.029 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 60 Average Difference: -0.280 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 64 Average Difference: -0.151 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 57 Average Difference: 0.210 +/- 0.766 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 60 Average Difference: -0.144 +/- 0.576 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 120.657 0.578 RESID 99 (I): HA 4.164 4.164 3.976 0.188 RESID 99 (I): C 175.982 175.982 176.676 -0.694 RESID 99 (I): CA 61.700 61.700 62.821 -1.121 RESID 99 (I): CB 38.572 38.572 38.196 0.376 RESID 99 (I): H 8.045 8.045 8.172 -0.127 RESID 100 (G): N 112.837 112.837 106.436 6.401 RESID 100 (G): C 174.458 174.458 175.550 -1.092 RESID 100 (G): CA 45.249 45.249 44.932 0.317 RESID 100 (G): H 8.467 8.467 7.912 0.555 RESID 101 (V): N 119.763 119.763 121.909 -2.146 RESID 101 (V): HA 3.944 3.944 3.678 0.266 RESID 101 (V): C 177.290 177.290 177.443 -0.153 RESID 101 (V): CA 65.721 65.721 65.643 0.078 RESID 101 (V): CB 32.001 32.001 31.954 0.047 RESID 101 (V): H 8.180 8.180 8.122 0.058 RESID 102 (K): N 121.994 121.994 119.900 2.094 RESID 102 (K): HA 4.018 4.018 4.010 0.008 RESID 102 (K): C 178.292 178.292 178.466 -0.174 RESID 102 (K): CA 59.780 59.780 59.858 -0.079 RESID 102 (K): CB 32.459 32.459 32.029 0.430 RESID 102 (K): H 8.371 8.371 8.538 -0.167 RESID 103 (E): N 119.064 119.064 117.313 1.751 RESID 103 (E): HA 4.243 4.243 4.140 0.103 RESID 103 (E): C 179.983 179.983 178.924 1.059 RESID 103 (E): CA 59.947 59.947 59.007 0.940 RESID 103 (E): CB 29.194 29.194 29.461 -0.267 RESID 103 (E): H 8.311 8.311 7.918 0.393 RESID 104 (L): N 121.269 121.269 119.814 1.455 RESID 104 (L): HA 4.340 4.340 4.451 -0.111 RESID 104 (L): C 179.074 179.074 178.815 0.259 RESID 104 (L): CA 58.346 58.346 57.295 1.051 RESID 104 (L): CB 42.350 42.350 42.528 -0.178 RESID 104 (L): H 8.314 8.314 7.519 0.795 RESID 105 (R): N 120.637 120.637 120.541 0.096 RESID 105 (R): HA 4.029 4.029 4.268 -0.239 RESID 105 (R): C 178.887 178.887 178.501 0.386 RESID 105 (R): CA 59.688 59.688 59.654 0.034 RESID 105 (R): CB 29.392 29.392 30.133 -0.741 RESID 105 (R): H 8.702 8.702 8.770 -0.068 RESID 106 (D): N 120.040 120.040 119.657 0.383 RESID 106 (D): HA 4.444 4.444 4.517 -0.073 RESID 106 (D): C 178.650 178.650 177.623 1.027 RESID 106 (D): CA 57.486 57.486 57.188 0.298 RESID 106 (D): CB 40.150 40.150 40.698 -0.548 RESID 106 (D): H 8.085 8.085 8.450 -0.365 RESID 107 (A): N 122.925 122.925 122.506 0.419 RESID 107 (A): HA 4.127 4.127 4.128 -0.001 RESID 107 (A): C 178.387 178.387 179.147 -0.760 RESID 107 (A): CA 54.965 54.965 54.758 0.207 RESID 107 (A): CB 18.229 18.229 18.560 -0.331 RESID 107 (A): H 7.962 7.962 7.492 0.470 RESID 108 (F): N 118.738 118.738 119.184 -0.446 RESID 108 (F): HA 3.089 3.089 3.164 -0.075 RESID 108 (F): C 176.894 176.894 176.963 -0.069 RESID 108 (F): CA 61.300 61.300 60.272 1.028 RESID 108 (F): CB 39.520 39.520 38.832 0.688 RESID 108 (F): H 8.392 8.392 7.688 0.704 RESID 109 (R): N 115.762 115.762 119.185 -3.423 RESID 109 (R): HA 3.984 3.984 3.691 0.293 RESID 109 (R): C 178.317 178.317 177.642 0.675 RESID 109 (R): CA 58.870 58.870 59.303 -0.433 RESID 109 (R): CB 30.081 30.081 30.135 -0.054 RESID 109 (R): H 7.748 7.748 7.750 -0.002 RESID 110 (E): N 117.304 117.304 116.202 1.102 RESID 110 (E): HA 3.964 3.964 4.082 -0.118 RESID 110 (E): C 178.128 178.128 177.580 0.548 RESID 110 (E): CA 58.373 58.373 58.498 -0.126 RESID 110 (E): CB 29.297 29.297 29.888 -0.591 RESID 110 (E): H 7.437 7.437 7.921 -0.484 RESID 111 (F): N 116.764 116.764 114.572 2.192 RESID 111 (F): HA 4.518 4.518 4.371 0.147 RESID 111 (F): C 176.554 176.554 176.131 0.423 RESID 111 (F): CA 58.031 58.031 58.831 -0.800 RESID 111 (F): CB 39.258 39.258 39.693 -0.435 RESID 111 (F): H 7.577 7.577 7.455 0.122 RESID 112 (D): N 118.644 118.644 120.401 -1.757 RESID 112 (D): HA 4.565 4.565 4.794 -0.229 RESID 112 (D): C 176.980 176.980 176.998 -0.018 RESID 112 (D): CA 52.316 52.316 52.826 -0.510 RESID 112 (D): CB 39.066 39.066 39.627 -0.561 RESID 112 (D): H 7.519 7.519 7.621 -0.102 RESID 113 (T): N 118.287 118.287 118.734 -0.447 RESID 113 (T): HA 4.016 4.016 3.974 0.042 RESID 113 (T): C 176.393 176.393 175.917 0.476 RESID 113 (T): CA 65.145 65.145 65.207 -0.062 RESID 113 (T): CB 68.837 68.837 69.014 -0.177 RESID 113 (T): H 7.909 7.909 7.905 0.004 RESID 114 (N): N 115.932 115.932 118.496 -2.564 RESID 114 (N): HA 4.873 4.873 4.500 0.373 RESID 114 (N): C 176.650 176.650 176.386 0.264 RESID 114 (N): CA 51.994 51.994 54.129 -2.135 RESID 114 (N): CB 37.379 37.379 38.953 -1.574 RESID 114 (N): H 8.077 8.077 8.137 -0.060 RESID 115 (G): N 109.332 109.332 107.037 2.295 RESID 115 (G): C 174.800 174.800 174.539 0.261 RESID 115 (G): CA 47.476 47.476 45.538 1.938 RESID 115 (G): H 7.699 7.699 8.933 -1.234 RESID 116 (D): N 118.900 118.900 121.497 -2.597 RESID 116 (D): HA 4.571 4.571 4.564 0.007 RESID 116 (D): C 177.569 177.569 177.690 -0.121 RESID 116 (D): CA 53.370 53.370 53.173 0.197 RESID 116 (D): CB 40.430 40.430 40.604 -0.174 RESID 116 (D): H 8.023 8.023 7.950 0.073 RESID 117 (G): N 112.570 112.570 109.250 3.320 RESID 117 (G): C 173.200 173.200 173.420 -0.220 RESID 117 (G): CA 45.638 45.638 45.411 0.227 RESID 117 (G): H 10.370 10.370 8.887 1.483 RESID 118 (E): N 117.446 117.446 117.934 -0.488 RESID 118 (E): HA 4.920 4.920 5.564 -0.644 RESID 118 (E): C 174.368 174.368 175.178 -0.810 RESID 118 (E): CA 54.009 54.009 54.155 -0.146 RESID 118 (E): CB 33.717 33.717 34.537 -0.820 RESID 118 (E): H 7.912 7.912 8.516 -0.604 RESID 119 (I): N 126.916 126.916 122.919 3.997 RESID 119 (I): HA 4.955 4.955 4.691 0.264 RESID 119 (I): C 175.569 175.569 175.712 -0.143 RESID 119 (I): CA 59.779 59.779 58.420 1.359 RESID 119 (I): CB 37.986 37.986 38.131 -0.145 RESID 119 (I): H 9.396 9.396 8.150 1.246 RESID 120 (S): N 124.347 124.347 120.414 3.933 RESID 120 (S): HA 4.880 4.880 4.725 0.155 RESID 120 (S): C 175.616 175.616 175.854 -0.238 RESID 120 (S): CA 56.953 56.953 58.176 -1.223 RESID 120 (S): CB 65.788 65.788 64.557 1.231 RESID 120 (S): H 9.274 9.274 8.988 0.286 RESID 121 (T): N 114.110 114.110 114.580 -0.470 RESID 121 (T): HA 3.843 3.843 4.139 -0.296 RESID 121 (T): CA 66.940 66.940 65.306 1.634 RESID 121 (T): CB 67.965 67.965 68.804 -0.839 RESID 121 (T): H 8.793 8.793 8.733 0.060 RESID 122 (S): HA 4.242 4.242 4.249 -0.007 RESID 122 (S): C 177.216 177.216 176.249 0.967 RESID 122 (S): CA 62.340 62.340 60.563 1.777 RESID 122 (S): CB 62.340 62.340 62.719 -0.379 RESID 123 (E): N 123.363 123.363 121.906 1.457 RESID 123 (E): HA 4.231 4.231 4.065 0.166 RESID 123 (E): C 180.458 180.458 178.324 2.134 RESID 123 (E): CA 58.708 58.708 59.031 -0.323 RESID 123 (E): CB 29.512 29.512 29.305 0.207 RESID 123 (E): H 7.752 7.752 8.418 -0.666 RESID 124 (L): N 122.468 122.468 119.754 2.714 RESID 124 (L): HA 3.988 3.988 4.032 -0.044 RESID 124 (L): C 177.807 177.807 178.331 -0.524 RESID 124 (L): CA 57.972 57.972 57.828 0.144 RESID 124 (L): CB 41.353 41.353 41.553 -0.200 RESID 124 (L): H 8.815 8.815 7.573 1.242 RESID 125 (R): N 119.165 119.165 119.865 -0.700 RESID 125 (R): HA 3.696 3.696 3.818 -0.122 RESID 125 (R): C 178.343 178.343 178.321 0.022 RESID 125 (R): CA 60.485 60.485 60.133 0.352 RESID 125 (R): CB 30.323 30.323 29.950 0.373 RESID 125 (R): H 8.340 8.340 8.031 0.309 RESID 126 (E): N 117.125 117.125 118.783 -1.658 RESID 126 (E): HA 4.179 4.179 3.961 0.218 RESID 126 (E): C 178.776 178.776 178.761 0.015 RESID 126 (E): CA 58.707 58.707 59.116 -0.409 RESID 126 (E): CB 29.607 29.607 29.275 0.332 RESID 126 (E): H 7.675 7.675 7.648 0.027 RESID 127 (A): N 121.671 121.671 122.623 -0.952 RESID 127 (A): HA 3.870 3.870 3.626 0.244 RESID 127 (A): C 180.006 180.006 179.244 0.762 RESID 127 (A): CA 54.967 54.967 54.758 0.209 RESID 127 (A): CB 17.785 17.785 18.076 -0.291 RESID 127 (A): H 7.900 7.900 7.398 0.502 RESID 128 (M): N 115.083 115.083 118.763 -3.680 RESID 128 (M): HA 4.211 4.211 4.142 0.069 RESID 128 (M): C 178.160 178.160 178.051 0.109 RESID 128 (M): CA 57.670 57.670 57.667 0.003 RESID 128 (M): CB 31.930 31.930 32.349 -0.418 RESID 128 (M): H 8.353 8.353 8.520 -0.167 RESID 129 (R): N 119.493 119.493 119.426 0.067 RESID 129 (R): HA 3.747 3.747 3.935 -0.188 RESID 129 (R): CA 59.320 59.320 59.687 -0.367 RESID 129 (R): CB 29.812 29.812 30.168 -0.356 RESID 129 (R): H 7.904 7.904 8.411 -0.507 RESID 130 (K): HA 4.073 4.073 4.022 0.051 RESID 130 (K): C 178.421 178.421 178.556 -0.135 RESID 130 (K): CA 59.130 59.130 59.108 0.022 RESID 130 (K): CB 32.670 32.670 32.270 0.399 RESID 131 (L): N 118.200 118.200 120.770 -2.570 RESID 131 (L): HA 4.246 4.246 4.110 0.136 RESID 131 (L): C 178.363 178.363 177.986 0.377 RESID 131 (L): CA 57.177 57.177 57.877 -0.700 RESID 131 (L): CB 43.352 43.352 42.469 0.883 RESID 131 (L): H 8.059 8.059 7.816 0.243 RESID 132 (L): N 115.873 115.873 116.116 -0.243 RESID 132 (L): HA 4.416 4.416 4.523 -0.107 RESID 132 (L): C 178.404 178.404 177.557 0.847 RESID 132 (L): CA 55.369 55.369 55.227 0.142 RESID 132 (L): CB 42.900 42.900 42.994 -0.094 RESID 132 (L): H 8.292 8.292 8.137 0.155 RESID 133 (G): N 107.097 107.097 106.325 0.772 RESID 133 (G): CA 46.107 46.107 45.512 0.595 RESID 133 (G): H 7.672 7.672 8.377 -0.705 RESID 135 (Q): HA 4.326 4.326 4.180 0.146 RESID 135 (Q): C 175.917 175.917 175.962 -0.045 RESID 135 (Q): CA 56.390 56.390 55.581 0.809 RESID 135 (Q): CB 29.390 29.390 29.102 0.288 RESID 136 (V): N 119.530 119.530 126.210 -6.680 RESID 136 (V): HA 4.250 4.250 3.887 0.363 RESID 136 (V): C 175.832 175.832 176.205 -0.373 RESID 136 (V): CA 61.833 61.833 63.822 -1.989 RESID 136 (V): CB 33.037 33.037 32.239 0.798 RESID 136 (V): H 7.878 7.878 8.469 -0.591 RESID 137 (G): N 112.040 112.040 103.219 8.821 RESID 137 (G): CA 45.086 45.086 44.810 0.276 RESID 137 (G): H 8.736 8.736 7.582 1.154 RESID 141 (I): HA 3.765 3.765 3.581 0.184 RESID 141 (I): C 176.974 176.974 177.363 -0.389 RESID 141 (I): CA 63.180 63.180 64.965 -1.785 RESID 141 (I): CB 36.740 36.740 37.094 -0.354 RESID 142 (E): N 118.989 118.989 119.948 -0.959 RESID 142 (E): HA 3.955 3.955 3.932 0.023 RESID 142 (E): C 179.211 179.211 177.695 1.516 RESID 142 (E): CA 59.384 59.384 58.691 0.694 RESID 142 (E): CB 29.116 29.116 29.014 0.102 RESID 142 (E): H 8.067 8.067 8.664 -0.597 RESID 143 (E): N 117.954 117.954 118.825 -0.871 RESID 143 (E): HA 4.045 4.045 4.285 -0.240 RESID 143 (E): C 178.455 178.455 178.165 0.290 RESID 143 (E): CA 59.228 59.228 57.467 1.761 RESID 143 (E): CB 29.628 29.628 30.356 -0.728 RESID 143 (E): H 7.633 7.633 7.961 -0.328 RESID 144 (I): N 119.581 119.581 121.244 -1.663 RESID 144 (I): HA 3.805 3.805 3.735 0.070 RESID 144 (I): C 178.092 178.092 177.646 0.446 RESID 144 (I): CA 64.947 64.947 64.939 0.008 RESID 144 (I): CB 38.457 38.457 38.045 0.412 RESID 144 (I): H 7.598 7.598 8.053 -0.455 RESID 145 (I): N 116.702 116.702 120.700 -3.998 RESID 145 (I): HA 3.700 3.700 3.626 0.074 RESID 145 (I): C 177.184 177.184 177.185 -0.001 RESID 145 (I): CA 64.377 64.377 65.483 -1.106 RESID 145 (I): CB 37.478 37.478 38.034 -0.556 RESID 145 (I): H 8.035 8.035 7.659 0.376 RESID 146 (R): N 118.923 118.923 117.717 1.206 RESID 146 (R): HA 4.091 4.091 4.007 0.084 RESID 146 (R): C 177.768 177.768 177.652 0.116 RESID 146 (R): CA 59.241 59.241 59.042 0.199 RESID 146 (R): CB 30.132 30.132 29.157 0.975 RESID 146 (R): H 7.554 7.554 7.661 -0.107 RESID 147 (D): N 116.963 116.963 117.989 -1.026 RESID 147 (D): HA 4.580 4.580 4.487 0.093 RESID 147 (D): C 177.272 177.272 178.109 -0.837 RESID 147 (D): CA 55.858 55.858 56.602 -0.744 RESID 147 (D): CB 41.799 41.799 40.733 1.065 RESID 147 (D): H 7.653 7.653 7.691 -0.038 RESID 148 (V): N 113.980 113.980 117.306 -3.326 RESID 148 (V): HA 4.134 4.134 3.843 0.291 RESID 148 (V): C 176.607 176.607 177.086 -0.479 RESID 148 (V): CA 63.064 63.064 64.983 -1.919 RESID 148 (V): CB 32.842 32.842 32.215 0.627 RESID 148 (V): H 7.725 7.725 7.770 -0.045 RESID 149 (D): N 119.370 119.370 121.042 -1.672 RESID 149 (D): HA 4.737 4.737 4.817 -0.080 RESID 149 (D): C 176.889 176.889 175.858 1.031 RESID 149 (D): CA 52.729 52.729 53.658 -0.929 RESID 149 (D): CB 39.201 39.201 39.090 0.112 RESID 149 (D): H 7.964 7.964 8.535 -0.571 RESID 150 (L): N 126.597 126.597 122.744 3.853 RESID 150 (L): HA 4.127 4.127 4.533 -0.406 RESID 150 (L): C 178.431 178.431 176.870 1.561 RESID 150 (L): CA 57.443 57.443 54.270 3.173 RESID 150 (L): CB 42.547 42.547 41.614 0.933 RESID 150 (L): H 7.857 7.857 8.112 -0.255 RESID 151 (N): N 112.525 112.525 116.794 -4.269 RESID 151 (N): HA 4.856 4.856 4.766 0.090 RESID 151 (N): C 176.665 176.665 176.339 0.326 RESID 151 (N): CA 51.684 51.684 52.613 -0.929 RESID 151 (N): CB 37.338 37.338 39.078 -1.740 RESID 151 (N): H 8.015 8.015 7.895 0.120 RESID 152 (G): N 108.895 108.895 110.557 -1.662 RESID 152 (G): C 174.818 174.818 173.714 1.104 RESID 152 (G): CA 47.652 47.652 45.778 1.874 RESID 152 (G): H 7.623 7.623 8.183 -0.560 RESID 153 (D): N 118.899 118.899 120.286 -1.387 RESID 153 (D): HA 4.569 4.569 4.722 -0.153 RESID 153 (D): C 177.770 177.770 176.872 0.898 RESID 153 (D): CA 53.422 53.422 53.502 -0.079 RESID 153 (D): CB 40.612 40.612 42.078 -1.466 RESID 153 (D): H 8.025 8.025 8.364 -0.339 RESID 154 (G): N 112.922 112.922 109.564 3.358 RESID 154 (G): C 173.426 173.426 173.567 -0.141 RESID 154 (G): CA 45.831 45.831 45.455 0.376 RESID 154 (G): H 10.378 10.378 8.866 1.512 RESID 155 (R): N 118.172 118.172 117.300 0.872 RESID 155 (R): HA 4.915 4.915 5.218 -0.303 RESID 155 (R): C 174.500 174.500 174.089 0.411 RESID 155 (R): CA 53.847 53.847 54.513 -0.666 RESID 155 (R): CB 33.020 33.020 34.955 -1.935 RESID 155 (R): H 8.050 8.050 7.636 0.414 RESID 156 (V): N 126.397 126.397 119.688 6.709 RESID 156 (V): HA 5.107 5.107 4.835 0.272 RESID 156 (V): C 175.615 175.615 175.303 0.312 RESID 156 (V): CA 61.303 61.303 61.237 0.066 RESID 156 (V): CB 32.915 32.915 33.337 -0.422 RESID 156 (V): H 9.407 9.407 8.082 1.325 RESID 157 (D): N 127.907 127.907 127.409 0.498 RESID 157 (D): HA 5.174 5.174 5.064 0.110 RESID 157 (D): C 176.218 176.218 177.330 -1.112 RESID 157 (D): CA 52.653 52.653 52.901 -0.248 RESID 157 (D): CB 41.905 41.905 42.477 -0.572 RESID 157 (D): H 8.805 8.805 8.044 0.761 RESID 158 (F): N 118.693 118.693 121.270 -2.577 RESID 158 (F): HA 3.730 3.730 3.316 0.414 RESID 158 (F): C 176.547 176.547 176.665 -0.118 RESID 158 (F): CA 62.579 62.579 61.402 1.177 RESID 158 (F): CB 38.636 38.636 39.023 -0.387 RESID 158 (F): H 8.836 8.836 8.914 -0.078 RESID 159 (E): N 117.881 117.881 118.475 -0.594 RESID 159 (E): HA 3.760 3.760 3.756 0.004 RESID 159 (E): C 180.429 180.429 178.896 1.533 RESID 159 (E): CA 60.258 60.258 59.581 0.677 RESID 159 (E): CB 28.882 28.882 28.417 0.465 RESID 159 (E): H 8.159 8.159 8.757 -0.598 RESID 160 (E): N 120.813 120.813 119.787 1.026 RESID 160 (E): HA 4.042 4.042 4.045 -0.003 RESID 160 (E): C 179.544 179.544 178.674 0.870 RESID 160 (E): CA 58.867 58.867 59.036 -0.169 RESID 160 (E): CB 29.685 29.685 29.175 0.510 RESID 160 (E): H 8.583 8.583 8.355 0.228 RESID 161 (F): N 123.389 123.389 120.254 3.135 RESID 161 (F): HA 4.035 4.035 4.090 -0.055 RESID 161 (F): C 176.432 176.432 177.262 -0.830 RESID 161 (F): CA 61.384 61.384 61.342 0.042 RESID 161 (F): CB 39.650 39.650 38.920 0.730 RESID 161 (F): H 8.835 8.835 8.229 0.606 RESID 162 (V): N 119.378 119.378 119.378 0.000 RESID 162 (V): HA 3.034 3.034 3.232 -0.198 RESID 162 (V): C 179.125 179.125 177.475 1.650 RESID 162 (V): CA 66.924 66.924 66.404 0.520 RESID 162 (V): CB 31.415 31.415 31.072 0.343 RESID 162 (V): H 8.474 8.474 7.405 1.069 RESID 163 (R): N 119.505 119.505 119.401 0.104 RESID 163 (R): HA 3.974 3.974 3.874 0.100 RESID 163 (R): C 178.602 178.602 179.079 -0.477 RESID 163 (R): CA 59.250 59.250 59.077 0.173 RESID 163 (R): CB 29.451 29.451 30.103 -0.652 RESID 163 (R): H 7.513 7.513 7.546 -0.033 RESID 164 (M): N 119.076 119.076 119.865 -0.789 RESID 164 (M): HA 4.015 4.015 4.120 -0.105 RESID 164 (M): C 177.036 177.036 177.662 -0.626 RESID 164 (M): CA 58.674 58.674 57.316 1.358 RESID 164 (M): CB 32.734 32.734 32.338 0.396 RESID 164 (M): H 7.735 7.735 8.190 -0.455 RESID 165 (M): N 114.128 114.128 118.267 -4.139 RESID 165 (M): HA 4.418 4.418 4.002 0.416 RESID 165 (M): C 176.607 176.607 177.247 -0.640 RESID 165 (M): CA 54.799 54.799 57.668 -2.869 RESID 165 (M): CB 32.119 32.119 32.198 -0.079 RESID 165 (M): H 7.482 7.482 7.526 -0.044 RESID 166 (S): N 114.238 114.238 114.704 -0.466 RESID 166 (S): HA 4.590 4.590 4.171 0.419 RESID 166 (S): C 173.167 173.167 174.973 -1.806 RESID 166 (S): CA 58.521 58.521 60.345 -1.824 RESID 166 (S): CB 64.174 64.174 63.566 0.608 RESID 166 (S): H 7.530 7.530 7.410 0.120 N HA C CA CB H RESID 100 (G): 6.401 ----- -1.092 0.317 ----- 0.555 RESID 101 (V): -2.146 0.266 -0.153 0.078 0.047 0.058 RESID 102 (K): 2.094 0.008 -0.174 -0.079 0.430 -0.167 RESID 103 (E): 1.751 0.103 1.059 0.940 -0.267 0.393 RESID 104 (L): 1.455 -0.111 0.259 1.051 -0.178 0.795 RESID 105 (R): 0.096 -0.239 0.386 0.034 -0.741 -0.068 RESID 106 (D): 0.383 -0.073 1.027 0.298 -0.548 -0.365 RESID 107 (A): 0.419 -0.001 -0.760 0.207 -0.331 0.470 RESID 108 (F): -0.446 -0.075 -0.069 1.028 0.688 0.704 RESID 109 (R): -3.423 0.293 0.675 -0.433 -0.054 -0.002 RESID 110 (E): 1.102 -0.118 0.548 -0.126 -0.591 -0.484 RESID 111 (F): 2.192 0.147 0.423 -0.800 -0.435 0.122 RESID 112 (D): -1.757 -0.229 -0.018 -0.510 -0.561 -0.102 RESID 113 (T): -0.447 0.042 0.476 -0.062 -0.177 0.004 RESID 114 (N): -2.564 0.373 0.264 -2.135 -1.574 -0.060 RESID 115 (G): 2.295 ----- 0.261 1.938 ----- -1.234 RESID 116 (D): -2.597 0.007 -0.121 0.197 -0.174 0.073 RESID 117 (G): 3.320 ----- -0.220 0.227 ----- 1.483 RESID 118 (E): -0.488 -0.644 -0.810 -0.146 -0.820 -0.604 RESID 119 (I): 3.997 0.264 -0.143 1.359 -0.145 1.246 RESID 120 (S): 3.933 0.155 -0.238 -1.223 1.231 0.286 RESID 121 (T): -0.470 -0.296 ----- 1.634 -0.839 0.060 RESID 122 (S): ----- -0.007 0.967 1.777 -0.379 ----- RESID 123 (E): 1.457 0.166 2.134 -0.323 0.207 -0.666 RESID 124 (L): 2.714 -0.044 -0.524 0.144 -0.200 1.242 RESID 125 (R): -0.700 -0.122 0.022 0.352 0.373 0.309 RESID 126 (E): -1.658 0.218 0.015 -0.409 0.332 0.027 RESID 127 (A): -0.952 0.244 0.762 0.209 -0.291 0.502 RESID 128 (M): -3.680 0.069 0.109 0.003 -0.418 -0.167 RESID 129 (R): 0.067 -0.188 ----- -0.367 -0.356 -0.507 RESID 130 (K): ----- 0.051 -0.135 0.022 0.399 ----- RESID 131 (L): -2.570 0.136 0.377 -0.700 0.883 0.243 RESID 132 (L): -0.243 -0.107 0.847 0.142 -0.094 0.155 RESID 133 (G): 0.772 ----- ----- 0.595 ----- -0.705 RESID 135 (Q): ----- 0.146 -0.045 0.809 0.288 ----- RESID 136 (V): -6.680 0.363 -0.373 -1.989 0.798 -0.591 RESID 137 (G): 8.821 ----- ----- 0.276 ----- 1.154 RESID 141 (I): ----- 0.184 -0.389 -1.785 -0.354 ----- RESID 142 (E): -0.959 0.023 1.516 0.694 0.102 -0.597 RESID 143 (E): -0.871 -0.240 0.290 1.761 -0.728 -0.328 RESID 144 (I): -1.663 0.070 0.446 0.008 0.412 -0.455 RESID 145 (I): -3.998 0.074 -0.001 -1.106 -0.556 0.376 RESID 146 (R): 1.206 0.084 0.116 0.199 0.975 -0.107 RESID 147 (D): -1.026 0.093 -0.837 -0.744 1.065 -0.038 RESID 148 (V): -3.326 0.291 -0.479 -1.919 0.627 -0.045 RESID 149 (D): -1.672 -0.080 1.031 -0.929 0.112 -0.571 RESID 150 (L): 3.853 -0.406 1.561 3.173 0.933 -0.255 RESID 151 (N): -4.269 0.090 0.326 -0.929 -1.740 0.120 RESID 152 (G): -1.662 ----- 1.104 1.874 ----- -0.560 RESID 153 (D): -1.387 -0.153 0.898 -0.079 -1.466 -0.339 RESID 154 (G): 3.358 ----- -0.141 0.376 ----- 1.512 RESID 155 (R): 0.872 -0.303 0.411 -0.666 -1.935 0.414 RESID 156 (V): 6.709 0.272 0.312 0.066 -0.422 1.325 RESID 157 (D): 0.498 0.110 -1.112 -0.248 -0.572 0.761 RESID 158 (F): -2.577 0.414 -0.118 1.177 -0.387 -0.078 RESID 159 (E): -0.594 0.004 1.533 0.677 0.465 -0.598 RESID 160 (E): 1.026 -0.003 0.870 -0.169 0.510 0.228 RESID 161 (F): 3.135 -0.055 -0.830 0.042 0.730 0.606 RESID 162 (V): 0.000 -0.198 1.650 0.520 0.343 1.069 RESID 163 (R): 0.104 0.100 -0.477 0.173 -0.652 -0.033 RESID 164 (M): -0.789 -0.105 -0.626 1.358 0.396 -0.455 RESID 165 (M): -4.139 0.416 -0.640 -2.869 -0.079 -0.044 RESID 166 (S): -0.466 0.419 -1.806 -1.824 0.608 0.120 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 60 Average Difference: -0.073 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 71 Average Difference: -0.081 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.773 ppm Count: 60 Average Difference: -0.161 +/- 0.762 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 64 Average Difference: -0.032 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 0.687 ppm Count: 57 Average Difference: 0.083 +/- 0.688 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 60 Average Difference: -0.101 +/- 0.595 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 120.867 0.368 RESID 99 (I): HA 4.164 4.164 4.060 0.104 RESID 99 (I): C 175.982 175.982 177.051 -1.069 RESID 99 (I): CA 61.700 61.700 62.680 -0.980 RESID 99 (I): CB 38.572 38.572 37.543 1.029 RESID 99 (I): H 8.045 8.045 8.297 -0.252 RESID 100 (G): N 112.837 112.837 107.551 5.286 RESID 100 (G): C 174.458 174.458 175.588 -1.130 RESID 100 (G): CA 45.249 45.249 45.499 -0.250 RESID 100 (G): H 8.467 8.467 8.160 0.307 RESID 101 (V): N 119.763 119.763 121.559 -1.796 RESID 101 (V): HA 3.944 3.944 3.954 -0.010 RESID 101 (V): C 177.290 177.290 177.623 -0.333 RESID 101 (V): CA 65.721 65.721 63.947 1.774 RESID 101 (V): CB 32.001 32.001 31.878 0.123 RESID 101 (V): H 8.180 8.180 7.990 0.190 RESID 102 (K): N 121.994 121.994 121.612 0.382 RESID 102 (K): HA 4.018 4.018 4.012 0.006 RESID 102 (K): C 178.292 178.292 178.185 0.107 RESID 102 (K): CA 59.780 59.780 60.344 -0.564 RESID 102 (K): CB 32.459 32.459 31.982 0.477 RESID 102 (K): H 8.371 8.371 8.544 -0.173 RESID 103 (E): N 119.064 119.064 116.346 2.718 RESID 103 (E): HA 4.243 4.243 4.168 0.075 RESID 103 (E): C 179.983 179.983 178.389 1.594 RESID 103 (E): CA 59.947 59.947 59.067 0.880 RESID 103 (E): CB 29.194 29.194 29.104 0.090 RESID 103 (E): H 8.311 8.311 8.839 -0.528 RESID 104 (L): N 121.269 121.269 119.371 1.898 RESID 104 (L): HA 4.340 4.340 4.542 -0.202 RESID 104 (L): C 179.074 179.074 178.272 0.802 RESID 104 (L): CA 58.346 58.346 57.503 0.843 RESID 104 (L): CB 42.350 42.350 42.271 0.079 RESID 104 (L): H 8.314 8.314 7.262 1.052 RESID 105 (R): N 120.637 120.637 120.943 -0.306 RESID 105 (R): HA 4.029 4.029 4.124 -0.095 RESID 105 (R): C 178.887 178.887 178.645 0.242 RESID 105 (R): CA 59.688 59.688 60.164 -0.477 RESID 105 (R): CB 29.392 29.392 30.314 -0.922 RESID 105 (R): H 8.702 8.702 8.838 -0.136 RESID 106 (D): N 120.040 120.040 119.193 0.847 RESID 106 (D): HA 4.444 4.444 4.512 -0.068 RESID 106 (D): C 178.650 178.650 178.223 0.427 RESID 106 (D): CA 57.486 57.486 57.227 0.259 RESID 106 (D): CB 40.150 40.150 40.217 -0.067 RESID 106 (D): H 8.085 8.085 8.783 -0.698 RESID 107 (A): N 122.925 122.925 122.522 0.403 RESID 107 (A): HA 4.127 4.127 4.204 -0.077 RESID 107 (A): C 178.387 178.387 179.349 -0.962 RESID 107 (A): CA 54.965 54.965 54.767 0.199 RESID 107 (A): CB 18.229 18.229 18.721 -0.492 RESID 107 (A): H 7.962 7.962 7.497 0.465 RESID 108 (F): N 118.738 118.738 119.544 -0.806 RESID 108 (F): HA 3.089 3.089 3.267 -0.178 RESID 108 (F): C 176.894 176.894 176.961 -0.067 RESID 108 (F): CA 61.300 61.300 60.841 0.459 RESID 108 (F): CB 39.520 39.520 38.795 0.725 RESID 108 (F): H 8.392 8.392 8.003 0.389 RESID 109 (R): N 115.762 115.762 119.047 -3.285 RESID 109 (R): HA 3.984 3.984 3.788 0.196 RESID 109 (R): C 178.317 178.317 177.737 0.580 RESID 109 (R): CA 58.870 58.870 59.457 -0.587 RESID 109 (R): CB 30.081 30.081 30.156 -0.075 RESID 109 (R): H 7.748 7.748 7.598 0.150 RESID 110 (E): N 117.304 117.304 115.763 1.541 RESID 110 (E): HA 3.964 3.964 4.000 -0.036 RESID 110 (E): C 178.128 178.128 177.937 0.191 RESID 110 (E): CA 58.373 58.373 58.452 -0.079 RESID 110 (E): CB 29.297 29.297 29.666 -0.369 RESID 110 (E): H 7.437 7.437 7.573 -0.136 RESID 111 (F): N 116.764 116.764 116.634 0.130 RESID 111 (F): HA 4.518 4.518 4.353 0.165 RESID 111 (F): C 176.554 176.554 176.210 0.344 RESID 111 (F): CA 58.031 58.031 60.119 -2.088 RESID 111 (F): CB 39.258 39.258 40.150 -0.892 RESID 111 (F): H 7.577 7.577 7.425 0.152 RESID 112 (D): N 118.644 118.644 119.734 -1.090 RESID 112 (D): HA 4.565 4.565 4.809 -0.244 RESID 112 (D): C 176.980 176.980 177.121 -0.141 RESID 112 (D): CA 52.316 52.316 53.190 -0.873 RESID 112 (D): CB 39.066 39.066 39.409 -0.343 RESID 112 (D): H 7.519 7.519 8.066 -0.547 RESID 113 (T): N 118.287 118.287 119.049 -0.762 RESID 113 (T): HA 4.016 4.016 4.007 0.009 RESID 113 (T): C 176.393 176.393 175.585 0.808 RESID 113 (T): CA 65.145 65.145 65.324 -0.179 RESID 113 (T): CB 68.837 68.837 69.080 -0.243 RESID 113 (T): H 7.909 7.909 8.068 -0.159 RESID 114 (N): N 115.932 115.932 118.352 -2.420 RESID 114 (N): HA 4.873 4.873 4.517 0.356 RESID 114 (N): C 176.650 176.650 176.481 0.169 RESID 114 (N): CA 51.994 51.994 54.302 -2.308 RESID 114 (N): CB 37.379 37.379 39.077 -1.698 RESID 114 (N): H 8.077 8.077 7.908 0.169 RESID 115 (G): N 109.332 109.332 106.148 3.184 RESID 115 (G): C 174.800 174.800 174.911 -0.111 RESID 115 (G): CA 47.476 47.476 45.615 1.861 RESID 115 (G): H 7.699 7.699 8.638 -0.939 RESID 116 (D): N 118.900 118.900 121.363 -2.463 RESID 116 (D): HA 4.571 4.571 4.515 0.056 RESID 116 (D): C 177.569 177.569 177.506 0.063 RESID 116 (D): CA 53.370 53.370 55.324 -1.954 RESID 116 (D): CB 40.430 40.430 41.206 -0.776 RESID 116 (D): H 8.023 8.023 8.189 -0.166 RESID 117 (G): N 112.570 112.570 106.706 5.864 RESID 117 (G): C 173.200 173.200 172.701 0.499 RESID 117 (G): CA 45.638 45.638 45.124 0.514 RESID 117 (G): H 10.370 10.370 8.590 1.780 RESID 118 (E): N 117.446 117.446 117.279 0.167 RESID 118 (E): HA 4.920 4.920 5.579 -0.659 RESID 118 (E): C 174.368 174.368 174.582 -0.214 RESID 118 (E): CA 54.009 54.009 53.681 0.328 RESID 118 (E): CB 33.717 33.717 33.578 0.139 RESID 118 (E): H 7.912 7.912 7.462 0.450 RESID 119 (I): N 126.916 126.916 121.344 5.572 RESID 119 (I): HA 4.955 4.955 4.698 0.257 RESID 119 (I): C 175.569 175.569 175.583 -0.014 RESID 119 (I): CA 59.779 59.779 58.976 0.803 RESID 119 (I): CB 37.986 37.986 37.746 0.240 RESID 119 (I): H 9.396 9.396 8.143 1.253 RESID 120 (S): N 124.347 124.347 121.161 3.186 RESID 120 (S): HA 4.880 4.880 4.865 0.015 RESID 120 (S): C 175.616 175.616 176.095 -0.479 RESID 120 (S): CA 56.953 56.953 56.946 0.007 RESID 120 (S): CB 65.788 65.788 65.512 0.276 RESID 120 (S): H 9.274 9.274 8.589 0.685 RESID 121 (T): N 114.110 114.110 113.077 1.033 RESID 121 (T): HA 3.843 3.843 4.091 -0.248 RESID 121 (T): CA 66.940 66.940 65.327 1.613 RESID 121 (T): CB 67.965 67.965 68.568 -0.603 RESID 121 (T): H 8.793 8.793 8.736 0.057 RESID 122 (S): HA 4.242 4.242 4.338 -0.096 RESID 122 (S): C 177.216 177.216 176.464 0.752 RESID 122 (S): CA 62.340 62.340 60.871 1.469 RESID 122 (S): CB 62.340 62.340 62.837 -0.497 RESID 123 (E): N 123.363 123.363 122.998 0.365 RESID 123 (E): HA 4.231 4.231 4.231 0.000 RESID 123 (E): C 180.458 180.458 177.729 2.729 RESID 123 (E): CA 58.708 58.708 58.117 0.591 RESID 123 (E): CB 29.512 29.512 29.479 0.033 RESID 123 (E): H 7.752 7.752 7.911 -0.159 RESID 124 (L): N 122.468 122.468 119.125 3.343 RESID 124 (L): HA 3.988 3.988 4.278 -0.290 RESID 124 (L): C 177.807 177.807 178.126 -0.319 RESID 124 (L): CA 57.972 57.972 56.847 1.125 RESID 124 (L): CB 41.353 41.353 41.879 -0.526 RESID 124 (L): H 8.815 8.815 7.403 1.412 RESID 125 (R): N 119.165 119.165 120.177 -1.012 RESID 125 (R): HA 3.696 3.696 3.929 -0.233 RESID 125 (R): C 178.343 178.343 178.074 0.269 RESID 125 (R): CA 60.485 60.485 60.357 0.128 RESID 125 (R): CB 30.323 30.323 29.848 0.475 RESID 125 (R): H 8.340 8.340 7.538 0.802 RESID 126 (E): N 117.125 117.125 117.614 -0.489 RESID 126 (E): HA 4.179 4.179 4.038 0.141 RESID 126 (E): C 178.776 178.776 178.438 0.338 RESID 126 (E): CA 58.707 58.707 59.335 -0.628 RESID 126 (E): CB 29.607 29.607 28.929 0.678 RESID 126 (E): H 7.675 7.675 8.104 -0.429 RESID 127 (A): N 121.671 121.671 123.161 -1.490 RESID 127 (A): HA 3.870 3.870 3.872 -0.002 RESID 127 (A): C 180.006 180.006 179.739 0.267 RESID 127 (A): CA 54.967 54.967 54.862 0.105 RESID 127 (A): CB 17.785 17.785 18.452 -0.667 RESID 127 (A): H 7.900 7.900 7.260 0.640 RESID 128 (M): N 115.083 115.083 117.558 -2.475 RESID 128 (M): HA 4.211 4.211 4.196 0.015 RESID 128 (M): C 178.160 178.160 178.569 -0.409 RESID 128 (M): CA 57.670 57.670 57.581 0.089 RESID 128 (M): CB 31.930 31.930 31.552 0.378 RESID 128 (M): H 8.353 8.353 8.638 -0.285 RESID 129 (R): N 119.493 119.493 120.477 -0.984 RESID 129 (R): HA 3.747 3.747 3.948 -0.201 RESID 129 (R): CA 59.320 59.320 59.791 -0.471 RESID 129 (R): CB 29.812 29.812 30.236 -0.424 RESID 129 (R): H 7.904 7.904 8.414 -0.510 RESID 130 (K): HA 4.073 4.073 3.984 0.089 RESID 130 (K): C 178.421 178.421 179.110 -0.689 RESID 130 (K): CA 59.130 59.130 58.960 0.170 RESID 130 (K): CB 32.670 32.670 32.207 0.463 RESID 131 (L): N 118.200 118.200 119.711 -1.511 RESID 131 (L): HA 4.246 4.246 4.055 0.191 RESID 131 (L): C 178.363 178.363 178.055 0.308 RESID 131 (L): CA 57.177 57.177 57.493 -0.316 RESID 131 (L): CB 43.352 43.352 42.585 0.767 RESID 131 (L): H 8.059 8.059 7.799 0.260 RESID 132 (L): N 115.873 115.873 115.650 0.223 RESID 132 (L): HA 4.416 4.416 4.557 -0.141 RESID 132 (L): C 178.404 178.404 176.501 1.903 RESID 132 (L): CA 55.369 55.369 54.615 0.754 RESID 132 (L): CB 42.900 42.900 44.885 -1.985 RESID 132 (L): H 8.292 8.292 7.821 0.471 RESID 133 (G): N 107.097 107.097 109.663 -2.566 RESID 133 (G): CA 46.107 46.107 45.927 0.180 RESID 133 (G): H 7.672 7.672 7.739 -0.067 RESID 135 (Q): HA 4.326 4.326 3.829 0.497 RESID 135 (Q): C 175.917 175.917 175.346 0.571 RESID 135 (Q): CA 56.390 56.390 58.431 -2.041 RESID 135 (Q): CB 29.390 29.390 27.667 1.723 RESID 136 (V): N 119.530 119.530 113.800 5.730 RESID 136 (V): HA 4.250 4.250 4.452 -0.202 RESID 136 (V): C 175.832 175.832 175.270 0.562 RESID 136 (V): CA 61.833 61.833 59.766 2.067 RESID 136 (V): CB 33.037 33.037 33.844 -0.807 RESID 136 (V): H 7.878 7.878 7.879 -0.001 RESID 137 (G): N 112.040 112.040 108.367 3.673 RESID 137 (G): CA 45.086 45.086 44.598 0.488 RESID 137 (G): H 8.736 8.736 8.222 0.514 RESID 141 (I): HA 3.765 3.765 3.936 -0.171 RESID 141 (I): C 176.974 176.974 177.222 -0.248 RESID 141 (I): CA 63.180 63.180 63.325 -0.145 RESID 141 (I): CB 36.740 36.740 38.388 -1.648 RESID 142 (E): N 118.989 118.989 119.337 -0.348 RESID 142 (E): HA 3.955 3.955 4.256 -0.301 RESID 142 (E): C 179.211 179.211 177.432 1.779 RESID 142 (E): CA 59.384 59.384 58.218 1.166 RESID 142 (E): CB 29.116 29.116 29.315 -0.199 RESID 142 (E): H 8.067 8.067 8.482 -0.415 RESID 143 (E): N 117.954 117.954 118.053 -0.099 RESID 143 (E): HA 4.045 4.045 4.322 -0.277 RESID 143 (E): C 178.455 178.455 177.796 0.659 RESID 143 (E): CA 59.228 59.228 57.465 1.763 RESID 143 (E): CB 29.628 29.628 30.122 -0.493 RESID 143 (E): H 7.633 7.633 7.564 0.069 RESID 144 (I): N 119.581 119.581 121.062 -1.481 RESID 144 (I): HA 3.805 3.805 3.843 -0.038 RESID 144 (I): C 178.092 178.092 177.166 0.926 RESID 144 (I): CA 64.947 64.947 64.050 0.897 RESID 144 (I): CB 38.457 38.457 38.324 0.133 RESID 144 (I): H 7.598 7.598 7.389 0.209 RESID 145 (I): N 116.702 116.702 120.222 -3.520 RESID 145 (I): HA 3.700 3.700 3.633 0.067 RESID 145 (I): C 177.184 177.184 176.713 0.471 RESID 145 (I): CA 64.377 64.377 64.196 0.181 RESID 145 (I): CB 37.478 37.478 37.899 -0.421 RESID 145 (I): H 8.035 8.035 7.745 0.290 RESID 146 (R): N 118.923 118.923 120.185 -1.262 RESID 146 (R): HA 4.091 4.091 3.911 0.180 RESID 146 (R): C 177.768 177.768 177.474 0.294 RESID 146 (R): CA 59.241 59.241 59.631 -0.390 RESID 146 (R): CB 30.132 30.132 29.761 0.371 RESID 146 (R): H 7.554 7.554 7.517 0.037 RESID 147 (D): N 116.963 116.963 117.997 -1.034 RESID 147 (D): HA 4.580 4.580 4.459 0.121 RESID 147 (D): C 177.272 177.272 178.325 -1.053 RESID 147 (D): CA 55.858 55.858 56.599 -0.741 RESID 147 (D): CB 41.799 41.799 40.687 1.112 RESID 147 (D): H 7.653 7.653 7.675 -0.022 RESID 148 (V): N 113.980 113.980 117.247 -3.267 RESID 148 (V): HA 4.134 4.134 3.780 0.354 RESID 148 (V): C 176.607 176.607 176.851 -0.244 RESID 148 (V): CA 63.064 63.064 65.499 -2.435 RESID 148 (V): CB 32.842 32.842 31.890 0.952 RESID 148 (V): H 7.725 7.725 7.555 0.170 RESID 149 (D): N 119.370 119.370 120.626 -1.256 RESID 149 (D): HA 4.737 4.737 4.689 0.048 RESID 149 (D): C 176.889 176.889 175.821 1.068 RESID 149 (D): CA 52.729 52.729 53.236 -0.507 RESID 149 (D): CB 39.201 39.201 39.400 -0.199 RESID 149 (D): H 7.964 7.964 8.523 -0.559 RESID 150 (L): N 126.597 126.597 125.045 1.552 RESID 150 (L): HA 4.127 4.127 4.526 -0.399 RESID 150 (L): C 178.431 178.431 176.168 2.263 RESID 150 (L): CA 57.443 57.443 54.069 3.374 RESID 150 (L): CB 42.547 42.547 41.102 1.445 RESID 150 (L): H 7.857 7.857 7.580 0.277 RESID 151 (N): N 112.525 112.525 117.226 -4.701 RESID 151 (N): HA 4.856 4.856 4.719 0.137 RESID 151 (N): C 176.665 176.665 175.750 0.915 RESID 151 (N): CA 51.684 51.684 52.798 -1.114 RESID 151 (N): CB 37.338 37.338 39.147 -1.809 RESID 151 (N): H 8.015 8.015 7.761 0.254 RESID 152 (G): N 108.895 108.895 109.181 -0.286 RESID 152 (G): C 174.818 174.818 173.959 0.859 RESID 152 (G): CA 47.652 47.652 45.777 1.875 RESID 152 (G): H 7.623 7.623 8.299 -0.676 RESID 153 (D): N 118.899 118.899 119.973 -1.074 RESID 153 (D): HA 4.569 4.569 4.741 -0.172 RESID 153 (D): C 177.770 177.770 176.505 1.265 RESID 153 (D): CA 53.422 53.422 54.355 -0.933 RESID 153 (D): CB 40.612 40.612 43.516 -2.904 RESID 153 (D): H 8.025 8.025 8.027 -0.002 RESID 154 (G): N 112.922 112.922 110.138 2.784 RESID 154 (G): C 173.426 173.426 173.102 0.324 RESID 154 (G): CA 45.831 45.831 45.896 -0.065 RESID 154 (G): H 10.378 10.378 9.302 1.076 RESID 155 (R): N 118.172 118.172 115.620 2.552 RESID 155 (R): HA 4.915 4.915 5.042 -0.127 RESID 155 (R): C 174.500 174.500 173.380 1.120 RESID 155 (R): CA 53.847 53.847 54.290 -0.443 RESID 155 (R): CB 33.020 33.020 33.393 -0.373 RESID 155 (R): H 8.050 8.050 7.531 0.519 RESID 156 (V): N 126.397 126.397 119.578 6.819 RESID 156 (V): HA 5.107 5.107 4.886 0.221 RESID 156 (V): C 175.615 175.615 175.143 0.472 RESID 156 (V): CA 61.303 61.303 61.174 0.129 RESID 156 (V): CB 32.915 32.915 33.526 -0.611 RESID 156 (V): H 9.407 9.407 8.357 1.050 RESID 157 (D): N 127.907 127.907 127.163 0.744 RESID 157 (D): HA 5.174 5.174 5.103 0.071 RESID 157 (D): C 176.218 176.218 177.378 -1.160 RESID 157 (D): CA 52.653 52.653 52.624 0.029 RESID 157 (D): CB 41.905 41.905 42.441 -0.536 RESID 157 (D): H 8.805 8.805 8.217 0.588 RESID 158 (F): N 118.693 118.693 120.882 -2.189 RESID 158 (F): HA 3.730 3.730 3.530 0.200 RESID 158 (F): C 176.547 176.547 177.213 -0.666 RESID 158 (F): CA 62.579 62.579 62.120 0.459 RESID 158 (F): CB 38.636 38.636 39.456 -0.820 RESID 158 (F): H 8.836 8.836 8.763 0.073 RESID 159 (E): N 117.881 117.881 119.222 -1.341 RESID 159 (E): HA 3.760 3.760 3.985 -0.225 RESID 159 (E): C 180.429 180.429 178.469 1.960 RESID 159 (E): CA 60.258 60.258 59.825 0.433 RESID 159 (E): CB 28.882 28.882 28.997 -0.115 RESID 159 (E): H 8.159 8.159 8.798 -0.639 RESID 160 (E): N 120.813 120.813 118.573 2.240 RESID 160 (E): HA 4.042 4.042 4.035 0.007 RESID 160 (E): C 179.544 179.544 178.610 0.934 RESID 160 (E): CA 58.867 58.867 58.840 0.027 RESID 160 (E): CB 29.685 29.685 29.300 0.385 RESID 160 (E): H 8.583 8.583 8.559 0.024 RESID 161 (F): N 123.389 123.389 121.077 2.312 RESID 161 (F): HA 4.035 4.035 4.120 -0.085 RESID 161 (F): C 176.432 176.432 176.803 -0.371 RESID 161 (F): CA 61.384 61.384 61.308 0.076 RESID 161 (F): CB 39.650 39.650 39.120 0.530 RESID 161 (F): H 8.835 8.835 7.974 0.861 RESID 162 (V): N 119.378 119.378 118.908 0.470 RESID 162 (V): HA 3.034 3.034 3.278 -0.244 RESID 162 (V): C 179.125 179.125 177.750 1.375 RESID 162 (V): CA 66.924 66.924 66.551 0.373 RESID 162 (V): CB 31.415 31.415 31.312 0.103 RESID 162 (V): H 8.474 8.474 7.372 1.102 RESID 163 (R): N 119.505 119.505 117.830 1.675 RESID 163 (R): HA 3.974 3.974 3.897 0.077 RESID 163 (R): C 178.602 178.602 178.674 -0.072 RESID 163 (R): CA 59.250 59.250 59.470 -0.220 RESID 163 (R): CB 29.451 29.451 29.894 -0.443 RESID 163 (R): H 7.513 7.513 7.421 0.092 RESID 164 (M): N 119.076 119.076 118.125 0.951 RESID 164 (M): HA 4.015 4.015 4.036 -0.021 RESID 164 (M): C 177.036 177.036 177.508 -0.472 RESID 164 (M): CA 58.674 58.674 58.402 0.272 RESID 164 (M): CB 32.734 32.734 32.182 0.552 RESID 164 (M): H 7.735 7.735 7.169 0.566 RESID 165 (M): N 114.128 114.128 118.776 -4.648 RESID 165 (M): HA 4.418 4.418 4.055 0.363 RESID 165 (M): C 176.607 176.607 177.764 -1.157 RESID 165 (M): CA 54.799 54.799 57.573 -2.774 RESID 165 (M): CB 32.119 32.119 32.224 -0.105 RESID 165 (M): H 7.482 7.482 7.332 0.150 RESID 166 (S): N 114.238 114.238 114.106 0.132 RESID 166 (S): HA 4.590 4.590 4.126 0.464 RESID 166 (S): C 173.167 173.167 175.165 -1.998 RESID 166 (S): CA 58.521 58.521 60.233 -1.712 RESID 166 (S): CB 64.174 64.174 63.618 0.556 RESID 166 (S): H 7.530 7.530 7.587 -0.057 N HA C CA CB H RESID 100 (G): 5.286 ----- -1.130 -0.250 ----- 0.307 RESID 101 (V): -1.796 -0.010 -0.333 1.774 0.123 0.190 RESID 102 (K): 0.382 0.006 0.107 -0.564 0.477 -0.173 RESID 103 (E): 2.718 0.075 1.594 0.880 0.090 -0.528 RESID 104 (L): 1.898 -0.202 0.802 0.843 0.079 1.052 RESID 105 (R): -0.306 -0.095 0.242 -0.477 -0.922 -0.136 RESID 106 (D): 0.847 -0.068 0.427 0.259 -0.067 -0.698 RESID 107 (A): 0.403 -0.077 -0.962 0.199 -0.492 0.465 RESID 108 (F): -0.806 -0.178 -0.067 0.459 0.725 0.389 RESID 109 (R): -3.285 0.196 0.580 -0.587 -0.075 0.150 RESID 110 (E): 1.541 -0.036 0.191 -0.079 -0.369 -0.136 RESID 111 (F): 0.130 0.165 0.344 -2.088 -0.892 0.152 RESID 112 (D): -1.090 -0.244 -0.141 -0.873 -0.343 -0.547 RESID 113 (T): -0.762 0.009 0.808 -0.179 -0.243 -0.159 RESID 114 (N): -2.420 0.356 0.169 -2.308 -1.698 0.169 RESID 115 (G): 3.184 ----- -0.111 1.861 ----- -0.939 RESID 116 (D): -2.463 0.056 0.063 -1.954 -0.776 -0.166 RESID 117 (G): 5.864 ----- 0.499 0.514 ----- 1.780 RESID 118 (E): 0.167 -0.659 -0.214 0.328 0.139 0.450 RESID 119 (I): 5.572 0.257 -0.014 0.803 0.240 1.253 RESID 120 (S): 3.186 0.015 -0.479 0.007 0.276 0.685 RESID 121 (T): 1.033 -0.248 ----- 1.613 -0.603 0.057 RESID 122 (S): ----- -0.096 0.752 1.469 -0.497 ----- RESID 123 (E): 0.365 0.000 2.729 0.591 0.033 -0.159 RESID 124 (L): 3.343 -0.290 -0.319 1.125 -0.526 1.412 RESID 125 (R): -1.012 -0.233 0.269 0.128 0.475 0.802 RESID 126 (E): -0.489 0.141 0.338 -0.628 0.678 -0.429 RESID 127 (A): -1.490 -0.002 0.267 0.105 -0.667 0.640 RESID 128 (M): -2.475 0.015 -0.409 0.089 0.378 -0.285 RESID 129 (R): -0.984 -0.201 ----- -0.471 -0.424 -0.510 RESID 130 (K): ----- 0.089 -0.689 0.170 0.463 ----- RESID 131 (L): -1.511 0.191 0.308 -0.316 0.767 0.260 RESID 132 (L): 0.223 -0.141 1.903 0.754 -1.985 0.471 RESID 133 (G): -2.566 ----- ----- 0.180 ----- -0.067 RESID 135 (Q): ----- 0.497 0.571 -2.041 1.723 ----- RESID 136 (V): 5.730 -0.202 0.562 2.067 -0.807 -0.001 RESID 137 (G): 3.673 ----- ----- 0.488 ----- 0.514 RESID 141 (I): ----- -0.171 -0.248 -0.145 -1.648 ----- RESID 142 (E): -0.348 -0.301 1.779 1.166 -0.199 -0.415 RESID 143 (E): -0.099 -0.277 0.659 1.763 -0.493 0.069 RESID 144 (I): -1.481 -0.038 0.926 0.897 0.133 0.209 RESID 145 (I): -3.520 0.067 0.471 0.181 -0.421 0.290 RESID 146 (R): -1.262 0.180 0.294 -0.390 0.371 0.037 RESID 147 (D): -1.034 0.121 -1.053 -0.741 1.112 -0.022 RESID 148 (V): -3.267 0.354 -0.244 -2.435 0.952 0.170 RESID 149 (D): -1.256 0.048 1.068 -0.507 -0.199 -0.559 RESID 150 (L): 1.552 -0.399 2.263 3.374 1.445 0.277 RESID 151 (N): -4.701 0.137 0.915 -1.114 -1.809 0.254 RESID 152 (G): -0.286 ----- 0.859 1.875 ----- -0.676 RESID 153 (D): -1.074 -0.172 1.265 -0.933 -2.904 -0.002 RESID 154 (G): 2.784 ----- 0.324 -0.065 ----- 1.076 RESID 155 (R): 2.552 -0.127 1.120 -0.443 -0.373 0.519 RESID 156 (V): 6.819 0.221 0.472 0.129 -0.611 1.050 RESID 157 (D): 0.744 0.071 -1.160 0.029 -0.536 0.588 RESID 158 (F): -2.189 0.200 -0.666 0.459 -0.820 0.073 RESID 159 (E): -1.341 -0.225 1.960 0.433 -0.115 -0.639 RESID 160 (E): 2.240 0.007 0.934 0.027 0.385 0.024 RESID 161 (F): 2.312 -0.085 -0.371 0.076 0.530 0.861 RESID 162 (V): 0.470 -0.244 1.375 0.373 0.103 1.102 RESID 163 (R): 1.675 0.077 -0.072 -0.220 -0.443 0.092 RESID 164 (M): 0.951 -0.021 -0.472 0.272 0.552 0.566 RESID 165 (M): -4.648 0.363 -1.157 -2.774 -0.105 0.150 RESID 166 (S): 0.132 0.464 -1.998 -1.712 0.556 -0.057 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 60 Average Difference: -0.303 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 71 Average Difference: -0.033 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 60 Average Difference: -0.281 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 64 Average Difference: -0.039 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 57 Average Difference: 0.144 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 60 Average Difference: -0.184 +/- 0.555 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 115.809 5.426 RESID 99 (I): HA 4.164 4.164 4.816 -0.652 RESID 99 (I): C 175.982 175.982 176.351 -0.369 RESID 99 (I): CA 61.700 61.700 60.156 1.544 RESID 99 (I): CB 38.572 38.572 41.175 -2.603 RESID 99 (I): H 8.045 8.045 8.059 -0.014 RESID 100 (G): N 112.837 112.837 111.336 1.501 RESID 100 (G): C 174.458 174.458 175.557 -1.099 RESID 100 (G): CA 45.249 45.249 46.181 -0.932 RESID 100 (G): H 8.467 8.467 8.659 -0.192 RESID 101 (V): N 119.763 119.763 119.700 0.063 RESID 101 (V): HA 3.944 3.944 3.898 0.046 RESID 101 (V): C 177.290 177.290 177.321 -0.031 RESID 101 (V): CA 65.721 65.721 65.644 0.077 RESID 101 (V): CB 32.001 32.001 31.671 0.330 RESID 101 (V): H 8.180 8.180 7.903 0.277 RESID 102 (K): N 121.994 121.994 120.432 1.562 RESID 102 (K): HA 4.018 4.018 3.988 0.030 RESID 102 (K): C 178.292 178.292 178.199 0.093 RESID 102 (K): CA 59.780 59.780 60.275 -0.495 RESID 102 (K): CB 32.459 32.459 31.603 0.856 RESID 102 (K): H 8.371 8.371 8.352 0.019 RESID 103 (E): N 119.064 119.064 116.518 2.546 RESID 103 (E): HA 4.243 4.243 4.197 0.046 RESID 103 (E): C 179.983 179.983 179.113 0.870 RESID 103 (E): CA 59.947 59.947 59.239 0.709 RESID 103 (E): CB 29.194 29.194 28.945 0.249 RESID 103 (E): H 8.311 8.311 8.923 -0.612 RESID 104 (L): N 121.269 121.269 120.070 1.199 RESID 104 (L): HA 4.340 4.340 4.520 -0.180 RESID 104 (L): C 179.074 179.074 179.205 -0.131 RESID 104 (L): CA 58.346 58.346 57.443 0.903 RESID 104 (L): CB 42.350 42.350 42.304 0.046 RESID 104 (L): H 8.314 8.314 7.175 1.139 RESID 105 (R): N 120.637 120.637 120.432 0.205 RESID 105 (R): HA 4.029 4.029 4.235 -0.206 RESID 105 (R): C 178.887 178.887 178.907 -0.020 RESID 105 (R): CA 59.688 59.688 59.356 0.332 RESID 105 (R): CB 29.392 29.392 29.535 -0.143 RESID 105 (R): H 8.702 8.702 8.955 -0.253 RESID 106 (D): N 120.040 120.040 119.381 0.659 RESID 106 (D): HA 4.444 4.444 4.517 -0.073 RESID 106 (D): C 178.650 178.650 178.062 0.588 RESID 106 (D): CA 57.486 57.486 57.290 0.196 RESID 106 (D): CB 40.150 40.150 40.289 -0.139 RESID 106 (D): H 8.085 8.085 8.476 -0.391 RESID 107 (A): N 122.925 122.925 122.090 0.835 RESID 107 (A): HA 4.127 4.127 4.242 -0.115 RESID 107 (A): C 178.387 178.387 179.594 -1.207 RESID 107 (A): CA 54.965 54.965 54.873 0.092 RESID 107 (A): CB 18.229 18.229 18.698 -0.469 RESID 107 (A): H 7.962 7.962 7.669 0.293 RESID 108 (F): N 118.738 118.738 119.809 -1.071 RESID 108 (F): HA 3.089 3.089 3.308 -0.219 RESID 108 (F): C 176.894 176.894 177.069 -0.175 RESID 108 (F): CA 61.300 61.300 60.653 0.647 RESID 108 (F): CB 39.520 39.520 38.815 0.705 RESID 108 (F): H 8.392 8.392 8.080 0.312 RESID 109 (R): N 115.762 115.762 117.547 -1.785 RESID 109 (R): HA 3.984 3.984 3.786 0.198 RESID 109 (R): C 178.317 178.317 177.414 0.903 RESID 109 (R): CA 58.870 58.870 58.468 0.402 RESID 109 (R): CB 30.081 30.081 29.308 0.773 RESID 109 (R): H 7.748 7.748 7.747 0.001 RESID 110 (E): N 117.304 117.304 118.173 -0.869 RESID 110 (E): HA 3.964 3.964 4.020 -0.056 RESID 110 (E): C 178.128 178.128 178.019 0.109 RESID 110 (E): CA 58.373 58.373 58.699 -0.326 RESID 110 (E): CB 29.297 29.297 29.090 0.207 RESID 110 (E): H 7.437 7.437 7.413 0.024 RESID 111 (F): N 116.764 116.764 115.886 0.878 RESID 111 (F): HA 4.518 4.518 4.192 0.326 RESID 111 (F): C 176.554 176.554 177.292 -0.738 RESID 111 (F): CA 58.031 58.031 60.937 -2.906 RESID 111 (F): CB 39.258 39.258 39.043 0.215 RESID 111 (F): H 7.577 7.577 7.358 0.219 RESID 112 (D): N 118.644 118.644 119.296 -0.652 RESID 112 (D): HA 4.565 4.565 4.388 0.177 RESID 112 (D): C 176.980 176.980 176.724 0.256 RESID 112 (D): CA 52.316 52.316 55.149 -2.833 RESID 112 (D): CB 39.066 39.066 38.727 0.339 RESID 112 (D): H 7.519 7.519 7.607 -0.088 RESID 113 (T): N 118.287 118.287 117.280 1.007 RESID 113 (T): HA 4.016 4.016 4.031 -0.015 RESID 113 (T): C 176.393 176.393 175.647 0.746 RESID 113 (T): CA 65.145 65.145 65.365 -0.220 RESID 113 (T): CB 68.837 68.837 69.041 -0.204 RESID 113 (T): H 7.909 7.909 8.920 -1.011 RESID 114 (N): N 115.932 115.932 119.169 -3.237 RESID 114 (N): HA 4.873 4.873 4.663 0.210 RESID 114 (N): C 176.650 176.650 176.235 0.415 RESID 114 (N): CA 51.994 51.994 53.488 -1.494 RESID 114 (N): CB 37.379 37.379 38.345 -0.966 RESID 114 (N): H 8.077 8.077 8.067 0.010 RESID 115 (G): N 109.332 109.332 108.057 1.275 RESID 115 (G): C 174.800 174.800 174.815 -0.015 RESID 115 (G): CA 47.476 47.476 45.258 2.218 RESID 115 (G): H 7.699 7.699 8.188 -0.489 RESID 116 (D): N 118.900 118.900 120.892 -1.992 RESID 116 (D): HA 4.571 4.571 4.519 0.052 RESID 116 (D): C 177.569 177.569 177.827 -0.258 RESID 116 (D): CA 53.370 53.370 53.843 -0.473 RESID 116 (D): CB 40.430 40.430 40.695 -0.265 RESID 116 (D): H 8.023 8.023 8.533 -0.510 RESID 117 (G): N 112.570 112.570 108.049 4.521 RESID 117 (G): C 173.200 173.200 173.198 0.002 RESID 117 (G): CA 45.638 45.638 45.331 0.306 RESID 117 (G): H 10.370 10.370 8.805 1.565 RESID 118 (E): N 117.446 117.446 116.889 0.557 RESID 118 (E): HA 4.920 4.920 5.672 -0.752 RESID 118 (E): C 174.368 174.368 174.985 -0.617 RESID 118 (E): CA 54.009 54.009 53.762 0.247 RESID 118 (E): CB 33.717 33.717 33.581 0.136 RESID 118 (E): H 7.912 7.912 8.423 -0.511 RESID 119 (I): N 126.916 126.916 121.889 5.027 RESID 119 (I): HA 4.955 4.955 4.464 0.491 RESID 119 (I): C 175.569 175.569 175.835 -0.266 RESID 119 (I): CA 59.779 59.779 58.804 0.975 RESID 119 (I): CB 37.986 37.986 36.944 1.042 RESID 119 (I): H 9.396 9.396 8.096 1.300 RESID 120 (S): N 124.347 124.347 121.633 2.714 RESID 120 (S): HA 4.880 4.880 4.773 0.107 RESID 120 (S): C 175.616 175.616 175.821 -0.205 RESID 120 (S): CA 56.953 56.953 57.178 -0.225 RESID 120 (S): CB 65.788 65.788 65.410 0.378 RESID 120 (S): H 9.274 9.274 8.386 0.888 RESID 121 (T): N 114.110 114.110 111.892 2.218 RESID 121 (T): HA 3.843 3.843 4.130 -0.287 RESID 121 (T): CA 66.940 66.940 64.763 2.177 RESID 121 (T): CB 67.965 67.965 68.624 -0.659 RESID 121 (T): H 8.793 8.793 8.639 0.154 RESID 122 (S): HA 4.242 4.242 4.366 -0.124 RESID 122 (S): C 177.216 177.216 176.194 1.022 RESID 122 (S): CA 62.340 62.340 60.466 1.874 RESID 122 (S): CB 62.340 62.340 63.310 -0.971 RESID 123 (E): N 123.363 123.363 121.998 1.365 RESID 123 (E): HA 4.231 4.231 4.282 -0.051 RESID 123 (E): C 180.458 180.458 178.553 1.905 RESID 123 (E): CA 58.708 58.708 58.638 0.070 RESID 123 (E): CB 29.512 29.512 29.397 0.115 RESID 123 (E): H 7.752 7.752 7.632 0.120 RESID 124 (L): N 122.468 122.468 118.708 3.760 RESID 124 (L): HA 3.988 3.988 4.242 -0.254 RESID 124 (L): C 177.807 177.807 178.603 -0.796 RESID 124 (L): CA 57.972 57.972 56.986 0.986 RESID 124 (L): CB 41.353 41.353 41.667 -0.314 RESID 124 (L): H 8.815 8.815 7.371 1.444 RESID 125 (R): N 119.165 119.165 120.422 -1.257 RESID 125 (R): HA 3.696 3.696 3.933 -0.237 RESID 125 (R): C 178.343 178.343 178.422 -0.079 RESID 125 (R): CA 60.485 60.485 59.796 0.689 RESID 125 (R): CB 30.323 30.323 29.938 0.385 RESID 125 (R): H 8.340 8.340 7.469 0.871 RESID 126 (E): N 117.125 117.125 118.101 -0.976 RESID 126 (E): HA 4.179 4.179 4.081 0.098 RESID 126 (E): C 178.776 178.776 178.699 0.077 RESID 126 (E): CA 58.707 58.707 59.218 -0.511 RESID 126 (E): CB 29.607 29.607 29.114 0.493 RESID 126 (E): H 7.675 7.675 7.832 -0.157 RESID 127 (A): N 121.671 121.671 122.355 -0.684 RESID 127 (A): HA 3.870 3.870 4.038 -0.168 RESID 127 (A): C 180.006 180.006 179.250 0.756 RESID 127 (A): CA 54.967 54.967 54.621 0.346 RESID 127 (A): CB 17.785 17.785 18.689 -0.905 RESID 127 (A): H 7.900 7.900 7.302 0.598 RESID 128 (M): N 115.083 115.083 118.347 -3.264 RESID 128 (M): HA 4.211 4.211 4.128 0.083 RESID 128 (M): C 178.160 178.160 178.042 0.118 RESID 128 (M): CA 57.670 57.670 58.428 -0.758 RESID 128 (M): CB 31.930 31.930 32.301 -0.371 RESID 128 (M): H 8.353 8.353 8.506 -0.153 RESID 129 (R): N 119.493 119.493 117.559 1.934 RESID 129 (R): HA 3.747 3.747 4.050 -0.303 RESID 129 (R): CA 59.320 59.320 59.040 0.280 RESID 129 (R): CB 29.812 29.812 29.794 0.017 RESID 129 (R): H 7.904 7.904 7.763 0.141 RESID 130 (K): HA 4.073 4.073 4.179 -0.106 RESID 130 (K): C 178.421 178.421 178.290 0.131 RESID 130 (K): CA 59.130 59.130 57.959 1.171 RESID 130 (K): CB 32.670 32.670 32.827 -0.157 RESID 131 (L): N 118.200 118.200 120.329 -2.129 RESID 131 (L): HA 4.246 4.246 4.148 0.098 RESID 131 (L): C 178.363 178.363 177.709 0.654 RESID 131 (L): CA 57.177 57.177 56.810 0.367 RESID 131 (L): CB 43.352 43.352 42.888 0.464 RESID 131 (L): H 8.059 8.059 8.228 -0.169 RESID 132 (L): N 115.873 115.873 114.813 1.060 RESID 132 (L): HA 4.416 4.416 3.877 0.539 RESID 132 (L): C 178.404 178.404 177.851 0.553 RESID 132 (L): CA 55.369 55.369 55.579 -0.210 RESID 132 (L): CB 42.900 42.900 39.744 3.156 RESID 132 (L): H 8.292 8.292 8.163 0.129 RESID 133 (G): N 107.097 107.097 104.725 2.372 RESID 133 (G): CA 46.107 46.107 45.891 0.216 RESID 133 (G): H 7.672 7.672 8.573 -0.901 RESID 135 (Q): HA 4.326 4.326 4.112 0.214 RESID 135 (Q): C 175.917 175.917 176.352 -0.435 RESID 135 (Q): CA 56.390 56.390 58.392 -2.002 RESID 135 (Q): CB 29.390 29.390 28.937 0.453 RESID 136 (V): N 119.530 119.530 110.182 9.348 RESID 136 (V): HA 4.250 4.250 4.343 -0.093 RESID 136 (V): C 175.832 175.832 175.017 0.815 RESID 136 (V): CA 61.833 61.833 61.448 0.385 RESID 136 (V): CB 33.037 33.037 32.023 1.014 RESID 136 (V): H 7.878 7.878 7.797 0.081 RESID 137 (G): N 112.040 112.040 107.656 4.384 RESID 137 (G): CA 45.086 45.086 44.731 0.354 RESID 137 (G): H 8.736 8.736 7.831 0.905 RESID 141 (I): HA 3.765 3.765 3.619 0.146 RESID 141 (I): C 176.974 176.974 175.967 1.007 RESID 141 (I): CA 63.180 63.180 62.871 0.309 RESID 141 (I): CB 36.740 36.740 36.818 -0.078 RESID 142 (E): N 118.989 118.989 119.679 -0.690 RESID 142 (E): HA 3.955 3.955 4.017 -0.062 RESID 142 (E): C 179.211 179.211 177.630 1.581 RESID 142 (E): CA 59.384 59.384 58.711 0.673 RESID 142 (E): CB 29.116 29.116 29.824 -0.708 RESID 142 (E): H 8.067 8.067 7.892 0.175 RESID 143 (E): N 117.954 117.954 118.115 -0.161 RESID 143 (E): HA 4.045 4.045 4.204 -0.159 RESID 143 (E): C 178.455 178.455 178.137 0.318 RESID 143 (E): CA 59.228 59.228 58.650 0.578 RESID 143 (E): CB 29.628 29.628 28.930 0.698 RESID 143 (E): H 7.633 7.633 8.569 -0.936 RESID 144 (I): N 119.581 119.581 121.287 -1.706 RESID 144 (I): HA 3.805 3.805 3.810 -0.005 RESID 144 (I): C 178.092 178.092 177.750 0.342 RESID 144 (I): CA 64.947 64.947 64.566 0.381 RESID 144 (I): CB 38.457 38.457 37.803 0.654 RESID 144 (I): H 7.598 7.598 7.537 0.061 RESID 145 (I): N 116.702 116.702 120.104 -3.402 RESID 145 (I): HA 3.700 3.700 3.623 0.077 RESID 145 (I): C 177.184 177.184 176.933 0.251 RESID 145 (I): CA 64.377 64.377 64.643 -0.266 RESID 145 (I): CB 37.478 37.478 38.063 -0.585 RESID 145 (I): H 8.035 8.035 7.487 0.548 RESID 146 (R): N 118.923 118.923 118.539 0.384 RESID 146 (R): HA 4.091 4.091 3.946 0.145 RESID 146 (R): C 177.768 177.768 176.927 0.841 RESID 146 (R): CA 59.241 59.241 59.172 0.069 RESID 146 (R): CB 30.132 30.132 29.820 0.312 RESID 146 (R): H 7.554 7.554 7.817 -0.263 RESID 147 (D): N 116.963 116.963 117.922 -0.959 RESID 147 (D): HA 4.580 4.580 4.528 0.052 RESID 147 (D): C 177.272 177.272 177.900 -0.628 RESID 147 (D): CA 55.858 55.858 56.511 -0.652 RESID 147 (D): CB 41.799 41.799 40.878 0.921 RESID 147 (D): H 7.653 7.653 7.600 0.053 RESID 148 (V): N 113.980 113.980 118.616 -4.636 RESID 148 (V): HA 4.134 4.134 3.805 0.329 RESID 148 (V): C 176.607 176.607 176.618 -0.011 RESID 148 (V): CA 63.064 63.064 65.402 -2.338 RESID 148 (V): CB 32.842 32.842 32.037 0.805 RESID 148 (V): H 7.725 7.725 7.625 0.100 RESID 149 (D): N 119.370 119.370 116.789 2.581 RESID 149 (D): HA 4.737 4.737 4.683 0.054 RESID 149 (D): C 176.889 176.889 175.122 1.767 RESID 149 (D): CA 52.729 52.729 53.109 -0.381 RESID 149 (D): CB 39.201 39.201 42.644 -3.443 RESID 149 (D): H 7.964 7.964 8.087 -0.123 RESID 150 (L): N 126.597 126.597 120.685 5.912 RESID 150 (L): HA 4.127 4.127 4.312 -0.185 RESID 150 (L): C 178.431 178.431 176.414 2.017 RESID 150 (L): CA 57.443 57.443 55.074 2.369 RESID 150 (L): CB 42.547 42.547 42.541 0.006 RESID 150 (L): H 7.857 7.857 8.374 -0.517 RESID 151 (N): N 112.525 112.525 119.335 -6.810 RESID 151 (N): HA 4.856 4.856 4.800 0.056 RESID 151 (N): C 176.665 176.665 175.674 0.991 RESID 151 (N): CA 51.684 51.684 53.567 -1.883 RESID 151 (N): CB 37.338 37.338 38.962 -1.624 RESID 151 (N): H 8.015 8.015 8.230 -0.215 RESID 152 (G): N 108.895 108.895 109.649 -0.754 RESID 152 (G): C 174.818 174.818 173.927 0.891 RESID 152 (G): CA 47.652 47.652 45.849 1.803 RESID 152 (G): H 7.623 7.623 8.323 -0.700 RESID 153 (D): N 118.899 118.899 118.186 0.713 RESID 153 (D): HA 4.569 4.569 4.590 -0.021 RESID 153 (D): C 177.770 177.770 177.505 0.265 RESID 153 (D): CA 53.422 53.422 54.266 -0.844 RESID 153 (D): CB 40.612 40.612 41.274 -0.662 RESID 153 (D): H 8.025 8.025 8.310 -0.285 RESID 154 (G): N 112.922 112.922 110.843 2.079 RESID 154 (G): C 173.426 173.426 172.939 0.487 RESID 154 (G): CA 45.831 45.831 45.111 0.721 RESID 154 (G): H 10.378 10.378 8.719 1.659 RESID 155 (R): N 118.172 118.172 119.823 -1.651 RESID 155 (R): HA 4.915 4.915 4.772 0.143 RESID 155 (R): C 174.500 174.500 174.045 0.455 RESID 155 (R): CA 53.847 53.847 55.186 -1.339 RESID 155 (R): CB 33.020 33.020 33.011 0.009 RESID 155 (R): H 8.050 8.050 8.403 -0.353 RESID 156 (V): N 126.397 126.397 126.030 0.367 RESID 156 (V): HA 5.107 5.107 4.657 0.450 RESID 156 (V): C 175.615 175.615 174.984 0.631 RESID 156 (V): CA 61.303 61.303 60.983 0.320 RESID 156 (V): CB 32.915 32.915 33.686 -0.771 RESID 156 (V): H 9.407 9.407 8.478 0.929 RESID 157 (D): N 127.907 127.907 127.984 -0.077 RESID 157 (D): HA 5.174 5.174 4.769 0.405 RESID 157 (D): C 176.218 176.218 177.803 -1.585 RESID 157 (D): CA 52.653 52.653 52.225 0.428 RESID 157 (D): CB 41.905 41.905 42.578 -0.673 RESID 157 (D): H 8.805 8.805 8.441 0.364 RESID 158 (F): N 118.693 118.693 119.670 -0.977 RESID 158 (F): HA 3.730 3.730 3.828 -0.098 RESID 158 (F): C 176.547 176.547 176.435 0.112 RESID 158 (F): CA 62.579 62.579 60.783 1.796 RESID 158 (F): CB 38.636 38.636 39.154 -0.518 RESID 158 (F): H 8.836 8.836 8.411 0.425 RESID 159 (E): N 117.881 117.881 119.477 -1.596 RESID 159 (E): HA 3.760 3.760 3.893 -0.134 RESID 159 (E): C 180.429 180.429 178.819 1.610 RESID 159 (E): CA 60.258 60.258 60.044 0.214 RESID 159 (E): CB 28.882 28.882 28.418 0.464 RESID 159 (E): H 8.159 8.159 8.767 -0.608 RESID 160 (E): N 120.813 120.813 118.710 2.103 RESID 160 (E): HA 4.042 4.042 4.023 0.019 RESID 160 (E): C 179.544 179.544 178.814 0.730 RESID 160 (E): CA 58.867 58.867 58.844 0.023 RESID 160 (E): CB 29.685 29.685 29.165 0.520 RESID 160 (E): H 8.583 8.583 8.648 -0.065 RESID 161 (F): N 123.389 123.389 120.267 3.122 RESID 161 (F): HA 4.035 4.035 4.134 -0.099 RESID 161 (F): C 176.432 176.432 177.310 -0.878 RESID 161 (F): CA 61.384 61.384 60.926 0.458 RESID 161 (F): CB 39.650 39.650 39.064 0.586 RESID 161 (F): H 8.835 8.835 7.419 1.416 RESID 162 (V): N 119.378 119.378 119.749 -0.371 RESID 162 (V): HA 3.034 3.034 3.290 -0.256 RESID 162 (V): C 179.125 179.125 177.794 1.331 RESID 162 (V): CA 66.924 66.924 65.946 0.978 RESID 162 (V): CB 31.415 31.415 30.754 0.661 RESID 162 (V): H 8.474 8.474 7.664 0.810 RESID 163 (R): N 119.505 119.505 117.614 1.891 RESID 163 (R): HA 3.974 3.974 3.949 0.025 RESID 163 (R): C 178.602 178.602 178.758 -0.156 RESID 163 (R): CA 59.250 59.250 58.358 0.893 RESID 163 (R): CB 29.451 29.451 29.275 0.176 RESID 163 (R): H 7.513 7.513 7.958 -0.445 RESID 164 (M): N 119.076 119.076 118.924 0.152 RESID 164 (M): HA 4.015 4.015 4.061 -0.046 RESID 164 (M): C 177.036 177.036 177.745 -0.709 RESID 164 (M): CA 58.674 58.674 58.732 -0.058 RESID 164 (M): CB 32.734 32.734 32.146 0.588 RESID 164 (M): H 7.735 7.735 7.275 0.460 RESID 165 (M): N 114.128 114.128 119.417 -5.289 RESID 165 (M): HA 4.418 4.418 4.165 0.253 RESID 165 (M): C 176.607 176.607 177.923 -1.316 RESID 165 (M): CA 54.799 54.799 57.689 -2.890 RESID 165 (M): CB 32.119 32.119 32.562 -0.443 RESID 165 (M): H 7.482 7.482 7.733 -0.251 RESID 166 (S): N 114.238 114.238 114.341 -0.103 RESID 166 (S): HA 4.590 4.590 4.255 0.335 RESID 166 (S): C 173.167 173.167 175.446 -2.279 RESID 166 (S): CA 58.521 58.521 60.065 -1.544 RESID 166 (S): CB 64.174 64.174 63.255 0.919 RESID 166 (S): H 7.530 7.530 7.575 -0.045 N HA C CA CB H RESID 100 (G): 1.501 ----- -1.099 -0.932 ----- -0.192 RESID 101 (V): 0.063 0.046 -0.031 0.077 0.330 0.277 RESID 102 (K): 1.562 0.030 0.093 -0.495 0.856 0.019 RESID 103 (E): 2.546 0.046 0.870 0.709 0.249 -0.612 RESID 104 (L): 1.199 -0.180 -0.131 0.903 0.046 1.139 RESID 105 (R): 0.205 -0.206 -0.020 0.332 -0.143 -0.253 RESID 106 (D): 0.659 -0.073 0.588 0.196 -0.139 -0.391 RESID 107 (A): 0.835 -0.115 -1.207 0.092 -0.469 0.293 RESID 108 (F): -1.071 -0.219 -0.175 0.647 0.705 0.312 RESID 109 (R): -1.785 0.198 0.903 0.402 0.773 0.001 RESID 110 (E): -0.869 -0.056 0.109 -0.326 0.207 0.024 RESID 111 (F): 0.878 0.326 -0.738 -2.906 0.215 0.219 RESID 112 (D): -0.652 0.177 0.256 -2.833 0.339 -0.088 RESID 113 (T): 1.007 -0.015 0.746 -0.220 -0.204 -1.011 RESID 114 (N): -3.237 0.210 0.415 -1.494 -0.966 0.010 RESID 115 (G): 1.275 ----- -0.015 2.218 ----- -0.489 RESID 116 (D): -1.992 0.052 -0.258 -0.473 -0.265 -0.510 RESID 117 (G): 4.521 ----- 0.002 0.306 ----- 1.565 RESID 118 (E): 0.557 -0.752 -0.617 0.247 0.136 -0.511 RESID 119 (I): 5.027 0.491 -0.266 0.975 1.042 1.300 RESID 120 (S): 2.714 0.107 -0.205 -0.225 0.378 0.888 RESID 121 (T): 2.218 -0.287 ----- 2.177 -0.659 0.154 RESID 122 (S): ----- -0.124 1.022 1.874 -0.971 ----- RESID 123 (E): 1.365 -0.051 1.905 0.070 0.115 0.120 RESID 124 (L): 3.760 -0.254 -0.796 0.986 -0.314 1.444 RESID 125 (R): -1.257 -0.237 -0.079 0.689 0.385 0.871 RESID 126 (E): -0.976 0.098 0.077 -0.511 0.493 -0.157 RESID 127 (A): -0.684 -0.168 0.756 0.346 -0.905 0.598 RESID 128 (M): -3.264 0.083 0.118 -0.758 -0.371 -0.153 RESID 129 (R): 1.934 -0.303 ----- 0.280 0.017 0.141 RESID 130 (K): ----- -0.106 0.131 1.171 -0.157 ----- RESID 131 (L): -2.129 0.098 0.654 0.367 0.464 -0.169 RESID 132 (L): 1.060 0.539 0.553 -0.210 3.156 0.129 RESID 133 (G): 2.372 ----- ----- 0.216 ----- -0.901 RESID 135 (Q): ----- 0.214 -0.435 -2.002 0.453 ----- RESID 136 (V): 9.348 -0.093 0.815 0.385 1.014 0.081 RESID 137 (G): 4.384 ----- ----- 0.354 ----- 0.905 RESID 141 (I): ----- 0.146 1.007 0.309 -0.078 ----- RESID 142 (E): -0.690 -0.062 1.581 0.673 -0.708 0.175 RESID 143 (E): -0.161 -0.159 0.318 0.578 0.698 -0.936 RESID 144 (I): -1.706 -0.005 0.342 0.381 0.654 0.061 RESID 145 (I): -3.402 0.077 0.251 -0.266 -0.585 0.548 RESID 146 (R): 0.384 0.145 0.841 0.069 0.312 -0.263 RESID 147 (D): -0.959 0.052 -0.628 -0.652 0.921 0.053 RESID 148 (V): -4.636 0.329 -0.011 -2.338 0.805 0.100 RESID 149 (D): 2.581 0.054 1.767 -0.381 -3.443 -0.123 RESID 150 (L): 5.912 -0.185 2.017 2.369 0.006 -0.517 RESID 151 (N): -6.810 0.056 0.991 -1.883 -1.624 -0.215 RESID 152 (G): -0.754 ----- 0.891 1.803 ----- -0.700 RESID 153 (D): 0.713 -0.021 0.265 -0.844 -0.662 -0.285 RESID 154 (G): 2.079 ----- 0.487 0.721 ----- 1.659 RESID 155 (R): -1.651 0.143 0.455 -1.339 0.009 -0.353 RESID 156 (V): 0.367 0.450 0.631 0.320 -0.771 0.929 RESID 157 (D): -0.077 0.405 -1.585 0.428 -0.673 0.364 RESID 158 (F): -0.977 -0.098 0.112 1.796 -0.518 0.425 RESID 159 (E): -1.596 -0.134 1.610 0.214 0.464 -0.608 RESID 160 (E): 2.103 0.019 0.730 0.023 0.520 -0.065 RESID 161 (F): 3.122 -0.099 -0.878 0.458 0.586 1.416 RESID 162 (V): -0.371 -0.256 1.331 0.978 0.661 0.810 RESID 163 (R): 1.891 0.025 -0.156 0.893 0.176 -0.445 RESID 164 (M): 0.152 -0.046 -0.709 -0.058 0.588 0.460 RESID 165 (M): -5.289 0.253 -1.316 -2.890 -0.443 -0.251 RESID 166 (S): -0.103 0.335 -2.279 -1.544 0.919 -0.045 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 60 Average Difference: -0.477 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 71 Average Difference: -0.065 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 60 Average Difference: -0.194 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 64 Average Difference: -0.062 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 57 Average Difference: -0.018 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 60 Average Difference: -0.121 +/- 0.622 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 116.106 5.129 RESID 99 (I): HA 4.164 4.164 4.403 -0.239 RESID 99 (I): C 175.982 175.982 175.446 0.536 RESID 99 (I): CA 61.700 61.700 61.074 0.626 RESID 99 (I): CB 38.572 38.572 38.636 -0.064 RESID 99 (I): H 8.045 8.045 8.010 0.035 RESID 100 (G): N 112.837 112.837 109.892 2.945 RESID 100 (G): C 174.458 174.458 175.362 -0.904 RESID 100 (G): CA 45.249 45.249 43.929 1.320 RESID 100 (G): H 8.467 8.467 7.557 0.910 RESID 101 (V): N 119.763 119.763 120.267 -0.504 RESID 101 (V): HA 3.944 3.944 3.808 0.136 RESID 101 (V): C 177.290 177.290 177.770 -0.480 RESID 101 (V): CA 65.721 65.721 65.490 0.230 RESID 101 (V): CB 32.001 32.001 32.077 -0.076 RESID 101 (V): H 8.180 8.180 8.479 -0.299 RESID 102 (K): N 121.994 121.994 120.707 1.287 RESID 102 (K): HA 4.018 4.018 3.981 0.037 RESID 102 (K): C 178.292 178.292 178.641 -0.349 RESID 102 (K): CA 59.780 59.780 60.540 -0.760 RESID 102 (K): CB 32.459 32.459 31.887 0.572 RESID 102 (K): H 8.371 8.371 8.154 0.217 RESID 103 (E): N 119.064 119.064 119.027 0.037 RESID 103 (E): HA 4.243 4.243 4.156 0.087 RESID 103 (E): C 179.983 179.983 179.329 0.654 RESID 103 (E): CA 59.947 59.947 59.279 0.668 RESID 103 (E): CB 29.194 29.194 28.869 0.326 RESID 103 (E): H 8.311 8.311 8.452 -0.141 RESID 104 (L): N 121.269 121.269 119.441 1.828 RESID 104 (L): HA 4.340 4.340 4.396 -0.056 RESID 104 (L): C 179.074 179.074 179.041 0.033 RESID 104 (L): CA 58.346 58.346 57.525 0.821 RESID 104 (L): CB 42.350 42.350 41.913 0.437 RESID 104 (L): H 8.314 8.314 7.533 0.781 RESID 105 (R): N 120.637 120.637 120.552 0.085 RESID 105 (R): HA 4.029 4.029 4.097 -0.068 RESID 105 (R): C 178.887 178.887 178.656 0.231 RESID 105 (R): CA 59.688 59.688 59.926 -0.238 RESID 105 (R): CB 29.392 29.392 30.132 -0.740 RESID 105 (R): H 8.702 8.702 8.868 -0.166 RESID 106 (D): N 120.040 120.040 119.456 0.584 RESID 106 (D): HA 4.444 4.444 4.490 -0.046 RESID 106 (D): C 178.650 178.650 178.301 0.349 RESID 106 (D): CA 57.486 57.486 57.254 0.232 RESID 106 (D): CB 40.150 40.150 40.337 -0.188 RESID 106 (D): H 8.085 8.085 8.682 -0.597 RESID 107 (A): N 122.925 122.925 122.542 0.383 RESID 107 (A): HA 4.127 4.127 4.155 -0.028 RESID 107 (A): C 178.387 178.387 179.008 -0.621 RESID 107 (A): CA 54.965 54.965 55.073 -0.108 RESID 107 (A): CB 18.229 18.229 18.781 -0.552 RESID 107 (A): H 7.962 7.962 7.571 0.391 RESID 108 (F): N 118.738 118.738 119.790 -1.052 RESID 108 (F): HA 3.089 3.089 3.314 -0.225 RESID 108 (F): C 176.894 176.894 177.019 -0.125 RESID 108 (F): CA 61.300 61.300 61.532 -0.232 RESID 108 (F): CB 39.520 39.520 38.989 0.532 RESID 108 (F): H 8.392 8.392 8.046 0.346 RESID 109 (R): N 115.762 115.762 119.326 -3.564 RESID 109 (R): HA 3.984 3.984 3.970 0.014 RESID 109 (R): C 178.317 178.317 178.271 0.046 RESID 109 (R): CA 58.870 58.870 58.880 -0.010 RESID 109 (R): CB 30.081 30.081 29.825 0.256 RESID 109 (R): H 7.748 7.748 7.805 -0.057 RESID 110 (E): N 117.304 117.304 119.347 -2.043 RESID 110 (E): HA 3.964 3.964 3.895 0.069 RESID 110 (E): C 178.128 178.128 178.739 -0.611 RESID 110 (E): CA 58.373 58.373 59.327 -0.954 RESID 110 (E): CB 29.297 29.297 29.025 0.272 RESID 110 (E): H 7.437 7.437 7.555 -0.118 RESID 111 (F): N 116.764 116.764 115.693 1.071 RESID 111 (F): HA 4.518 4.518 4.181 0.337 RESID 111 (F): C 176.554 176.554 177.955 -1.401 RESID 111 (F): CA 58.031 58.031 61.100 -3.069 RESID 111 (F): CB 39.258 39.258 38.986 0.272 RESID 111 (F): H 7.577 7.577 7.537 0.040 RESID 112 (D): N 118.644 118.644 117.955 0.689 RESID 112 (D): HA 4.565 4.565 4.712 -0.147 RESID 112 (D): C 176.980 176.980 176.637 0.343 RESID 112 (D): CA 52.316 52.316 52.600 -0.284 RESID 112 (D): CB 39.066 39.066 39.082 -0.016 RESID 112 (D): H 7.519 7.519 7.879 -0.360 RESID 113 (T): N 118.287 118.287 115.865 2.422 RESID 113 (T): HA 4.016 4.016 4.001 0.015 RESID 113 (T): C 176.393 176.393 175.756 0.637 RESID 113 (T): CA 65.145 65.145 65.535 -0.391 RESID 113 (T): CB 68.837 68.837 68.894 -0.057 RESID 113 (T): H 7.909 7.909 8.058 -0.149 RESID 114 (N): N 115.932 115.932 118.606 -2.674 RESID 114 (N): HA 4.873 4.873 4.570 0.303 RESID 114 (N): C 176.650 176.650 176.356 0.294 RESID 114 (N): CA 51.994 51.994 54.160 -2.166 RESID 114 (N): CB 37.379 37.379 37.734 -0.355 RESID 114 (N): H 8.077 8.077 8.332 -0.255 RESID 115 (G): N 109.332 109.332 106.924 2.408 RESID 115 (G): C 174.800 174.800 174.444 0.356 RESID 115 (G): CA 47.476 47.476 45.069 2.406 RESID 115 (G): H 7.699 7.699 8.300 -0.601 RESID 116 (D): N 118.900 118.900 121.345 -2.445 RESID 116 (D): HA 4.571 4.571 4.544 0.027 RESID 116 (D): C 177.569 177.569 177.737 -0.168 RESID 116 (D): CA 53.370 53.370 55.229 -1.859 RESID 116 (D): CB 40.430 40.430 40.901 -0.471 RESID 116 (D): H 8.023 8.023 8.877 -0.854 RESID 117 (G): N 112.570 112.570 108.217 4.353 RESID 117 (G): C 173.200 173.200 173.316 -0.116 RESID 117 (G): CA 45.638 45.638 45.529 0.109 RESID 117 (G): H 10.370 10.370 9.401 0.969 RESID 118 (E): N 117.446 117.446 117.600 -0.154 RESID 118 (E): HA 4.920 4.920 5.244 -0.324 RESID 118 (E): C 174.368 174.368 174.749 -0.381 RESID 118 (E): CA 54.009 54.009 53.804 0.205 RESID 118 (E): CB 33.717 33.717 33.218 0.499 RESID 118 (E): H 7.912 7.912 7.522 0.390 RESID 119 (I): N 126.916 126.916 121.727 5.189 RESID 119 (I): HA 4.955 4.955 4.683 0.272 RESID 119 (I): C 175.569 175.569 175.409 0.160 RESID 119 (I): CA 59.779 59.779 60.549 -0.770 RESID 119 (I): CB 37.986 37.986 39.553 -1.567 RESID 119 (I): H 9.396 9.396 8.097 1.299 RESID 120 (S): N 124.347 124.347 120.437 3.910 RESID 120 (S): HA 4.880 4.880 4.828 0.052 RESID 120 (S): C 175.616 175.616 175.706 -0.090 RESID 120 (S): CA 56.953 56.953 56.263 0.690 RESID 120 (S): CB 65.788 65.788 65.054 0.734 RESID 120 (S): H 9.274 9.274 8.994 0.280 RESID 121 (T): N 114.110 114.110 113.594 0.516 RESID 121 (T): HA 3.843 3.843 4.142 -0.299 RESID 121 (T): CA 66.940 66.940 65.787 1.153 RESID 121 (T): CB 67.965 67.965 68.898 -0.933 RESID 121 (T): H 8.793 8.793 8.798 -0.005 RESID 122 (S): HA 4.242 4.242 4.286 -0.044 RESID 122 (S): C 177.216 177.216 176.509 0.707 RESID 122 (S): CA 62.340 62.340 60.851 1.489 RESID 122 (S): CB 62.340 62.340 62.882 -0.542 RESID 123 (E): N 123.363 123.363 120.526 2.837 RESID 123 (E): HA 4.231 4.231 4.127 0.104 RESID 123 (E): C 180.458 180.458 178.575 1.883 RESID 123 (E): CA 58.708 58.708 58.787 -0.079 RESID 123 (E): CB 29.512 29.512 29.431 0.081 RESID 123 (E): H 7.752 7.752 8.540 -0.788 RESID 124 (L): N 122.468 122.468 119.479 2.989 RESID 124 (L): HA 3.988 3.988 4.160 -0.172 RESID 124 (L): C 177.807 177.807 178.593 -0.786 RESID 124 (L): CA 57.972 57.972 57.524 0.448 RESID 124 (L): CB 41.353 41.353 41.613 -0.260 RESID 124 (L): H 8.815 8.815 7.272 1.543 RESID 125 (R): N 119.165 119.165 119.895 -0.730 RESID 125 (R): HA 3.696 3.696 3.894 -0.198 RESID 125 (R): C 178.343 178.343 178.190 0.153 RESID 125 (R): CA 60.485 60.485 59.845 0.640 RESID 125 (R): CB 30.323 30.323 29.875 0.449 RESID 125 (R): H 8.340 8.340 7.844 0.496 RESID 126 (E): N 117.125 117.125 118.905 -1.780 RESID 126 (E): HA 4.179 4.179 4.044 0.135 RESID 126 (E): C 178.776 178.776 178.477 0.299 RESID 126 (E): CA 58.707 58.707 59.179 -0.472 RESID 126 (E): CB 29.607 29.607 29.222 0.385 RESID 126 (E): H 7.675 7.675 7.682 -0.007 RESID 127 (A): N 121.671 121.671 121.860 -0.189 RESID 127 (A): HA 3.870 3.870 3.905 -0.035 RESID 127 (A): C 180.006 180.006 179.103 0.903 RESID 127 (A): CA 54.967 54.967 55.005 -0.038 RESID 127 (A): CB 17.785 17.785 18.576 -0.791 RESID 127 (A): H 7.900 7.900 7.372 0.528 RESID 128 (M): N 115.083 115.083 119.566 -4.483 RESID 128 (M): HA 4.211 4.211 3.995 0.216 RESID 128 (M): C 178.160 178.160 177.978 0.182 RESID 128 (M): CA 57.670 57.670 59.352 -1.682 RESID 128 (M): CB 31.930 31.930 32.562 -0.631 RESID 128 (M): H 8.353 8.353 8.589 -0.236 RESID 129 (R): N 119.493 119.493 119.125 0.368 RESID 129 (R): HA 3.747 3.747 4.101 -0.354 RESID 129 (R): CA 59.320 59.320 59.919 -0.598 RESID 129 (R): CB 29.812 29.812 30.054 -0.242 RESID 129 (R): H 7.904 7.904 7.880 0.024 RESID 130 (K): HA 4.073 4.073 3.897 0.176 RESID 130 (K): C 178.421 178.421 179.273 -0.852 RESID 130 (K): CA 59.130 59.130 59.224 -0.094 RESID 130 (K): CB 32.670 32.670 32.186 0.484 RESID 131 (L): N 118.200 118.200 120.661 -2.461 RESID 131 (L): HA 4.246 4.246 4.028 0.218 RESID 131 (L): C 178.363 178.363 178.738 -0.375 RESID 131 (L): CA 57.177 57.177 57.613 -0.436 RESID 131 (L): CB 43.352 43.352 41.931 1.421 RESID 131 (L): H 8.059 8.059 8.206 -0.147 RESID 132 (L): N 115.873 115.873 117.152 -1.279 RESID 132 (L): HA 4.416 4.416 4.195 0.221 RESID 132 (L): C 178.404 178.404 177.916 0.488 RESID 132 (L): CA 55.369 55.369 56.357 -0.988 RESID 132 (L): CB 42.900 42.900 42.640 0.260 RESID 132 (L): H 8.292 8.292 8.345 -0.053 RESID 133 (G): N 107.097 107.097 104.414 2.683 RESID 133 (G): CA 46.107 46.107 44.769 1.338 RESID 133 (G): H 7.672 7.672 8.112 -0.440 RESID 135 (Q): HA 4.326 4.326 4.585 -0.259 RESID 135 (Q): C 175.917 175.917 174.798 1.119 RESID 135 (Q): CA 56.390 56.390 54.711 1.679 RESID 135 (Q): CB 29.390 29.390 30.456 -1.066 RESID 136 (V): N 119.530 119.530 119.244 0.286 RESID 136 (V): HA 4.250 4.250 4.241 0.009 RESID 136 (V): C 175.832 175.832 176.271 -0.439 RESID 136 (V): CA 61.833 61.833 61.311 0.522 RESID 136 (V): CB 33.037 33.037 33.847 -0.810 RESID 136 (V): H 7.878 7.878 8.244 -0.366 RESID 137 (G): N 112.040 112.040 113.398 -1.358 RESID 137 (G): CA 45.086 45.086 44.904 0.182 RESID 137 (G): H 8.736 8.736 8.542 0.194 RESID 141 (I): HA 3.765 3.765 3.559 0.206 RESID 141 (I): C 176.974 176.974 176.275 0.699 RESID 141 (I): CA 63.180 63.180 63.250 -0.070 RESID 141 (I): CB 36.740 36.740 36.591 0.149 RESID 142 (E): N 118.989 118.989 118.040 0.949 RESID 142 (E): HA 3.955 3.955 4.037 -0.082 RESID 142 (E): C 179.211 179.211 177.860 1.351 RESID 142 (E): CA 59.384 59.384 58.423 0.960 RESID 142 (E): CB 29.116 29.116 29.220 -0.104 RESID 142 (E): H 8.067 8.067 8.097 -0.030 RESID 143 (E): N 117.954 117.954 119.005 -1.051 RESID 143 (E): HA 4.045 4.045 4.210 -0.165 RESID 143 (E): C 178.455 178.455 178.443 0.012 RESID 143 (E): CA 59.228 59.228 58.645 0.583 RESID 143 (E): CB 29.628 29.628 29.832 -0.204 RESID 143 (E): H 7.633 7.633 7.680 -0.047 RESID 144 (I): N 119.581 119.581 120.795 -1.214 RESID 144 (I): HA 3.805 3.805 3.755 0.050 RESID 144 (I): C 178.092 178.092 177.973 0.119 RESID 144 (I): CA 64.947 64.947 64.980 -0.033 RESID 144 (I): CB 38.457 38.457 37.926 0.531 RESID 144 (I): H 7.598 7.598 7.876 -0.278 RESID 145 (I): N 116.702 116.702 119.876 -3.174 RESID 145 (I): HA 3.700 3.700 3.584 0.116 RESID 145 (I): C 177.184 177.184 176.830 0.354 RESID 145 (I): CA 64.377 64.377 64.583 -0.206 RESID 145 (I): CB 37.478 37.478 38.081 -0.603 RESID 145 (I): H 8.035 8.035 7.483 0.552 RESID 146 (R): N 118.923 118.923 120.127 -1.204 RESID 146 (R): HA 4.091 4.091 3.882 0.209 RESID 146 (R): C 177.768 177.768 177.607 0.161 RESID 146 (R): CA 59.241 59.241 59.681 -0.440 RESID 146 (R): CB 30.132 30.132 29.817 0.315 RESID 146 (R): H 7.554 7.554 7.876 -0.322 RESID 147 (D): N 116.963 116.963 115.976 0.987 RESID 147 (D): HA 4.580 4.580 4.452 0.128 RESID 147 (D): C 177.272 177.272 178.020 -0.748 RESID 147 (D): CA 55.858 55.858 56.737 -0.879 RESID 147 (D): CB 41.799 41.799 40.782 1.017 RESID 147 (D): H 7.653 7.653 7.725 -0.072 RESID 148 (V): N 113.980 113.980 117.444 -3.464 RESID 148 (V): HA 4.134 4.134 3.946 0.188 RESID 148 (V): C 176.607 176.607 177.164 -0.557 RESID 148 (V): CA 63.064 63.064 64.624 -1.560 RESID 148 (V): CB 32.842 32.842 32.234 0.608 RESID 148 (V): H 7.725 7.725 7.345 0.380 RESID 149 (D): N 119.370 119.370 121.590 -2.220 RESID 149 (D): HA 4.737 4.737 4.659 0.078 RESID 149 (D): C 176.889 176.889 176.053 0.836 RESID 149 (D): CA 52.729 52.729 54.001 -1.272 RESID 149 (D): CB 39.201 39.201 38.368 0.833 RESID 149 (D): H 7.964 7.964 8.783 -0.819 RESID 150 (L): N 126.597 126.597 119.050 7.547 RESID 150 (L): HA 4.127 4.127 4.253 -0.126 RESID 150 (L): C 178.431 178.431 176.452 1.979 RESID 150 (L): CA 57.443 57.443 56.111 1.332 RESID 150 (L): CB 42.547 42.547 40.986 1.560 RESID 150 (L): H 7.857 7.857 7.988 -0.131 RESID 151 (N): N 112.525 112.525 113.606 -1.081 RESID 151 (N): HA 4.856 4.856 4.741 0.115 RESID 151 (N): C 176.665 176.665 176.034 0.631 RESID 151 (N): CA 51.684 51.684 52.419 -0.735 RESID 151 (N): CB 37.338 37.338 38.491 -1.153 RESID 151 (N): H 8.015 8.015 7.670 0.345 RESID 152 (G): N 108.895 108.895 109.428 -0.533 RESID 152 (G): C 174.818 174.818 173.710 1.108 RESID 152 (G): CA 47.652 47.652 46.003 1.649 RESID 152 (G): H 7.623 7.623 7.920 -0.297 RESID 153 (D): N 118.899 118.899 121.857 -2.958 RESID 153 (D): HA 4.569 4.569 4.730 -0.161 RESID 153 (D): C 177.770 177.770 176.851 0.919 RESID 153 (D): CA 53.422 53.422 54.072 -0.650 RESID 153 (D): CB 40.612 40.612 42.517 -1.905 RESID 153 (D): H 8.025 8.025 8.246 -0.221 RESID 154 (G): N 112.922 112.922 108.315 4.607 RESID 154 (G): C 173.426 173.426 173.051 0.375 RESID 154 (G): CA 45.831 45.831 45.427 0.404 RESID 154 (G): H 10.378 10.378 8.767 1.611 RESID 155 (R): N 118.172 118.172 117.307 0.865 RESID 155 (R): HA 4.915 4.915 5.230 -0.315 RESID 155 (R): C 174.500 174.500 174.485 0.015 RESID 155 (R): CA 53.847 53.847 54.470 -0.623 RESID 155 (R): CB 33.020 33.020 35.238 -2.218 RESID 155 (R): H 8.050 8.050 7.543 0.507 RESID 156 (V): N 126.397 126.397 121.534 4.863 RESID 156 (V): HA 5.107 5.107 4.853 0.254 RESID 156 (V): C 175.615 175.615 175.190 0.425 RESID 156 (V): CA 61.303 61.303 60.259 1.044 RESID 156 (V): CB 32.915 32.915 32.598 0.317 RESID 156 (V): H 9.407 9.407 8.116 1.291 RESID 157 (D): N 127.907 127.907 127.383 0.524 RESID 157 (D): HA 5.174 5.174 5.257 -0.083 RESID 157 (D): C 176.218 176.218 177.390 -1.172 RESID 157 (D): CA 52.653 52.653 52.708 -0.055 RESID 157 (D): CB 41.905 41.905 42.925 -1.020 RESID 157 (D): H 8.805 8.805 8.130 0.675 RESID 158 (F): N 118.693 118.693 121.448 -2.755 RESID 158 (F): HA 3.730 3.730 3.912 -0.182 RESID 158 (F): C 176.547 176.547 177.188 -0.641 RESID 158 (F): CA 62.579 62.579 62.125 0.454 RESID 158 (F): CB 38.636 38.636 39.374 -0.738 RESID 158 (F): H 8.836 8.836 8.874 -0.038 RESID 159 (E): N 117.881 117.881 119.633 -1.752 RESID 159 (E): HA 3.760 3.760 3.949 -0.189 RESID 159 (E): C 180.429 180.429 178.702 1.727 RESID 159 (E): CA 60.258 60.258 59.966 0.292 RESID 159 (E): CB 28.882 28.882 28.907 -0.025 RESID 159 (E): H 8.159 8.159 8.774 -0.615 RESID 160 (E): N 120.813 120.813 118.918 1.895 RESID 160 (E): HA 4.042 4.042 4.015 0.027 RESID 160 (E): C 179.544 179.544 178.794 0.750 RESID 160 (E): CA 58.867 58.867 59.194 -0.327 RESID 160 (E): CB 29.685 29.685 29.309 0.376 RESID 160 (E): H 8.583 8.583 8.649 -0.066 RESID 161 (F): N 123.389 123.389 121.385 2.004 RESID 161 (F): HA 4.035 4.035 4.160 -0.125 RESID 161 (F): C 176.432 176.432 176.835 -0.403 RESID 161 (F): CA 61.384 61.384 61.378 0.006 RESID 161 (F): CB 39.650 39.650 39.313 0.337 RESID 161 (F): H 8.835 8.835 8.252 0.583 RESID 162 (V): N 119.378 119.378 118.840 0.538 RESID 162 (V): HA 3.034 3.034 3.358 -0.324 RESID 162 (V): C 179.125 179.125 178.149 0.976 RESID 162 (V): CA 66.924 66.924 66.664 0.260 RESID 162 (V): CB 31.415 31.415 30.877 0.538 RESID 162 (V): H 8.474 8.474 7.697 0.777 RESID 163 (R): N 119.505 119.505 118.815 0.690 RESID 163 (R): HA 3.974 3.974 3.901 0.073 RESID 163 (R): C 178.602 178.602 178.572 0.030 RESID 163 (R): CA 59.250 59.250 59.535 -0.284 RESID 163 (R): CB 29.451 29.451 29.877 -0.426 RESID 163 (R): H 7.513 7.513 7.472 0.041 RESID 164 (M): N 119.076 119.076 119.635 -0.559 RESID 164 (M): HA 4.015 4.015 3.991 0.024 RESID 164 (M): C 177.036 177.036 177.725 -0.689 RESID 164 (M): CA 58.674 58.674 58.778 -0.104 RESID 164 (M): CB 32.734 32.734 32.546 0.188 RESID 164 (M): H 7.735 7.735 7.674 0.061 RESID 165 (M): N 114.128 114.128 117.005 -2.877 RESID 165 (M): HA 4.418 4.418 4.089 0.329 RESID 165 (M): C 176.607 176.607 178.342 -1.735 RESID 165 (M): CA 54.799 54.799 57.145 -2.346 RESID 165 (M): CB 32.119 32.119 31.969 0.150 RESID 165 (M): H 7.482 7.482 7.575 -0.093 RESID 166 (S): N 114.238 114.238 114.433 -0.195 RESID 166 (S): HA 4.590 4.590 4.143 0.447 RESID 166 (S): C 173.167 173.167 175.305 -2.138 RESID 166 (S): CA 58.521 58.521 60.428 -1.907 RESID 166 (S): CB 64.174 64.174 63.610 0.564 RESID 166 (S): H 7.530 7.530 8.027 -0.497 N HA C CA CB H RESID 100 (G): 2.945 ----- -0.904 1.320 ----- 0.910 RESID 101 (V): -0.504 0.136 -0.480 0.230 -0.076 -0.299 RESID 102 (K): 1.287 0.037 -0.349 -0.760 0.572 0.217 RESID 103 (E): 0.037 0.087 0.654 0.668 0.326 -0.141 RESID 104 (L): 1.828 -0.056 0.033 0.821 0.437 0.781 RESID 105 (R): 0.085 -0.068 0.231 -0.238 -0.740 -0.166 RESID 106 (D): 0.584 -0.046 0.349 0.232 -0.188 -0.597 RESID 107 (A): 0.383 -0.028 -0.621 -0.108 -0.552 0.391 RESID 108 (F): -1.052 -0.225 -0.125 -0.232 0.532 0.346 RESID 109 (R): -3.564 0.014 0.046 -0.010 0.256 -0.057 RESID 110 (E): -2.043 0.069 -0.611 -0.954 0.272 -0.118 RESID 111 (F): 1.071 0.337 -1.401 -3.069 0.272 0.040 RESID 112 (D): 0.689 -0.147 0.343 -0.284 -0.016 -0.360 RESID 113 (T): 2.422 0.015 0.637 -0.391 -0.057 -0.149 RESID 114 (N): -2.674 0.303 0.294 -2.166 -0.355 -0.255 RESID 115 (G): 2.408 ----- 0.356 2.406 ----- -0.601 RESID 116 (D): -2.445 0.027 -0.168 -1.859 -0.471 -0.854 RESID 117 (G): 4.353 ----- -0.116 0.109 ----- 0.969 RESID 118 (E): -0.154 -0.324 -0.381 0.205 0.499 0.390 RESID 119 (I): 5.189 0.272 0.160 -0.770 -1.567 1.299 RESID 120 (S): 3.910 0.052 -0.090 0.690 0.734 0.280 RESID 121 (T): 0.516 -0.299 ----- 1.153 -0.933 -0.005 RESID 122 (S): ----- -0.044 0.707 1.489 -0.542 ----- RESID 123 (E): 2.837 0.104 1.883 -0.079 0.081 -0.788 RESID 124 (L): 2.989 -0.172 -0.786 0.448 -0.260 1.543 RESID 125 (R): -0.730 -0.198 0.153 0.640 0.449 0.496 RESID 126 (E): -1.780 0.135 0.299 -0.472 0.385 -0.007 RESID 127 (A): -0.189 -0.035 0.903 -0.038 -0.791 0.528 RESID 128 (M): -4.483 0.216 0.182 -1.682 -0.631 -0.236 RESID 129 (R): 0.368 -0.354 ----- -0.598 -0.242 0.024 RESID 130 (K): ----- 0.176 -0.852 -0.094 0.484 ----- RESID 131 (L): -2.461 0.218 -0.375 -0.436 1.421 -0.147 RESID 132 (L): -1.279 0.221 0.488 -0.988 0.260 -0.053 RESID 133 (G): 2.683 ----- ----- 1.338 ----- -0.440 RESID 135 (Q): ----- -0.259 1.119 1.679 -1.066 ----- RESID 136 (V): 0.286 0.009 -0.439 0.522 -0.810 -0.366 RESID 137 (G): -1.358 ----- ----- 0.182 ----- 0.194 RESID 141 (I): ----- 0.206 0.699 -0.070 0.149 ----- RESID 142 (E): 0.949 -0.082 1.351 0.960 -0.104 -0.030 RESID 143 (E): -1.051 -0.165 0.012 0.583 -0.204 -0.047 RESID 144 (I): -1.214 0.050 0.119 -0.033 0.531 -0.278 RESID 145 (I): -3.174 0.116 0.354 -0.206 -0.603 0.552 RESID 146 (R): -1.204 0.209 0.161 -0.440 0.315 -0.322 RESID 147 (D): 0.987 0.128 -0.748 -0.879 1.017 -0.072 RESID 148 (V): -3.464 0.188 -0.557 -1.560 0.608 0.380 RESID 149 (D): -2.220 0.078 0.836 -1.272 0.833 -0.819 RESID 150 (L): 7.547 -0.126 1.979 1.332 1.560 -0.131 RESID 151 (N): -1.081 0.115 0.631 -0.735 -1.153 0.345 RESID 152 (G): -0.533 ----- 1.108 1.649 ----- -0.297 RESID 153 (D): -2.958 -0.161 0.919 -0.650 -1.905 -0.221 RESID 154 (G): 4.607 ----- 0.375 0.404 ----- 1.611 RESID 155 (R): 0.865 -0.315 0.015 -0.623 -2.218 0.507 RESID 156 (V): 4.863 0.254 0.425 1.044 0.317 1.291 RESID 157 (D): 0.524 -0.083 -1.172 -0.055 -1.020 0.675 RESID 158 (F): -2.755 -0.182 -0.641 0.454 -0.738 -0.038 RESID 159 (E): -1.752 -0.189 1.727 0.292 -0.025 -0.615 RESID 160 (E): 1.895 0.027 0.750 -0.327 0.376 -0.066 RESID 161 (F): 2.004 -0.125 -0.403 0.006 0.337 0.583 RESID 162 (V): 0.538 -0.324 0.976 0.260 0.538 0.777 RESID 163 (R): 0.690 0.073 0.030 -0.284 -0.426 0.041 RESID 164 (M): -0.559 0.024 -0.689 -0.104 0.188 0.061 RESID 165 (M): -2.877 0.329 -1.735 -2.346 0.150 -0.093 RESID 166 (S): -0.195 0.447 -2.138 -1.907 0.564 -0.497 DATA CS_STAT_INFO N RMS: 2.510 ppm Count: 60 Average Difference: -0.295 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 71 Average Difference: -0.040 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.808 ppm Count: 60 Average Difference: -0.101 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 64 Average Difference: 0.078 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 0.730 ppm Count: 57 Average Difference: 0.058 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 60 Average Difference: -0.102 +/- 0.551 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 121.335 -0.100 RESID 99 (I): HA 4.164 4.164 4.441 -0.277 RESID 99 (I): C 175.982 175.982 175.790 0.192 RESID 99 (I): CA 61.700 61.700 60.414 1.286 RESID 99 (I): CB 38.572 38.572 38.381 0.191 RESID 99 (I): H 8.045 8.045 8.153 -0.108 RESID 100 (G): N 112.837 112.837 114.245 -1.408 RESID 100 (G): C 174.458 174.458 175.267 -0.809 RESID 100 (G): CA 45.249 45.249 45.218 0.031 RESID 100 (G): H 8.467 8.467 8.567 -0.100 RESID 101 (V): N 119.763 119.763 120.446 -0.683 RESID 101 (V): HA 3.944 3.944 3.934 0.010 RESID 101 (V): C 177.290 177.290 177.164 0.126 RESID 101 (V): CA 65.721 65.721 65.457 0.265 RESID 101 (V): CB 32.001 32.001 31.098 0.903 RESID 101 (V): H 8.180 8.180 8.474 -0.294 RESID 102 (K): N 121.994 121.994 121.012 0.982 RESID 102 (K): HA 4.018 4.018 4.037 -0.019 RESID 102 (K): C 178.292 178.292 178.828 -0.536 RESID 102 (K): CA 59.780 59.780 59.383 0.397 RESID 102 (K): CB 32.459 32.459 31.252 1.207 RESID 102 (K): H 8.371 8.371 8.546 -0.175 RESID 103 (E): N 119.064 119.064 118.088 0.976 RESID 103 (E): HA 4.243 4.243 4.151 0.092 RESID 103 (E): C 179.983 179.983 179.252 0.731 RESID 103 (E): CA 59.947 59.947 58.777 1.170 RESID 103 (E): CB 29.194 29.194 28.674 0.520 RESID 103 (E): H 8.311 8.311 8.651 -0.340 RESID 104 (L): N 121.269 121.269 120.720 0.549 RESID 104 (L): HA 4.340 4.340 4.457 -0.117 RESID 104 (L): C 179.074 179.074 179.126 -0.052 RESID 104 (L): CA 58.346 58.346 57.150 1.196 RESID 104 (L): CB 42.350 42.350 42.306 0.044 RESID 104 (L): H 8.314 8.314 7.356 0.958 RESID 105 (R): N 120.637 120.637 120.443 0.194 RESID 105 (R): HA 4.029 4.029 4.102 -0.073 RESID 105 (R): C 178.887 178.887 178.273 0.614 RESID 105 (R): CA 59.688 59.688 59.222 0.466 RESID 105 (R): CB 29.392 29.392 29.713 -0.321 RESID 105 (R): H 8.702 8.702 8.776 -0.074 RESID 106 (D): N 120.040 120.040 118.631 1.409 RESID 106 (D): HA 4.444 4.444 4.466 -0.022 RESID 106 (D): C 178.650 178.650 177.923 0.727 RESID 106 (D): CA 57.486 57.486 57.249 0.237 RESID 106 (D): CB 40.150 40.150 40.596 -0.446 RESID 106 (D): H 8.085 8.085 8.476 -0.391 RESID 107 (A): N 122.925 122.925 121.919 1.006 RESID 107 (A): HA 4.127 4.127 4.148 -0.021 RESID 107 (A): C 178.387 178.387 179.063 -0.676 RESID 107 (A): CA 54.965 54.965 54.610 0.355 RESID 107 (A): CB 18.229 18.229 18.491 -0.262 RESID 107 (A): H 7.962 7.962 7.425 0.537 RESID 108 (F): N 118.738 118.738 119.302 -0.564 RESID 108 (F): HA 3.089 3.089 3.231 -0.142 RESID 108 (F): C 176.894 176.894 177.951 -1.057 RESID 108 (F): CA 61.300 61.300 61.016 0.284 RESID 108 (F): CB 39.520 39.520 38.775 0.745 RESID 108 (F): H 8.392 8.392 7.547 0.845 RESID 109 (R): N 115.762 115.762 118.673 -2.911 RESID 109 (R): HA 3.984 3.984 3.814 0.170 RESID 109 (R): C 178.317 178.317 178.641 -0.324 RESID 109 (R): CA 58.870 58.870 59.331 -0.461 RESID 109 (R): CB 30.081 30.081 30.034 0.047 RESID 109 (R): H 7.748 7.748 7.943 -0.195 RESID 110 (E): N 117.304 117.304 118.928 -1.624 RESID 110 (E): HA 3.964 3.964 4.134 -0.170 RESID 110 (E): C 178.128 178.128 176.860 1.268 RESID 110 (E): CA 58.373 58.373 58.376 -0.003 RESID 110 (E): CB 29.297 29.297 29.688 -0.391 RESID 110 (E): H 7.437 7.437 8.121 -0.684 RESID 111 (F): N 116.764 116.764 114.202 2.562 RESID 111 (F): HA 4.518 4.518 4.523 -0.005 RESID 111 (F): C 176.554 176.554 175.104 1.450 RESID 111 (F): CA 58.031 58.031 57.900 0.131 RESID 111 (F): CB 39.258 39.258 39.966 -0.708 RESID 111 (F): H 7.577 7.577 7.347 0.230 RESID 112 (D): N 118.644 118.644 121.072 -2.428 RESID 112 (D): HA 4.565 4.565 4.834 -0.269 RESID 112 (D): C 176.980 176.980 177.035 -0.055 RESID 112 (D): CA 52.316 52.316 52.821 -0.505 RESID 112 (D): CB 39.066 39.066 40.186 -1.120 RESID 112 (D): H 7.519 7.519 7.547 -0.028 RESID 113 (T): N 118.287 118.287 121.289 -3.002 RESID 113 (T): HA 4.016 4.016 4.080 -0.064 RESID 113 (T): C 176.393 176.393 175.698 0.695 RESID 113 (T): CA 65.145 65.145 65.106 0.039 RESID 113 (T): CB 68.837 68.837 69.116 -0.279 RESID 113 (T): H 7.909 7.909 8.080 -0.171 RESID 114 (N): N 115.932 115.932 117.551 -1.619 RESID 114 (N): HA 4.873 4.873 4.665 0.208 RESID 114 (N): C 176.650 176.650 176.014 0.636 RESID 114 (N): CA 51.994 51.994 52.839 -0.845 RESID 114 (N): CB 37.379 37.379 37.818 -0.439 RESID 114 (N): H 8.077 8.077 7.861 0.216 RESID 115 (G): N 109.332 109.332 107.707 1.625 RESID 115 (G): C 174.800 174.800 175.260 -0.460 RESID 115 (G): CA 47.476 47.476 46.356 1.120 RESID 115 (G): H 7.699 7.699 7.643 0.056 RESID 116 (D): N 118.900 118.900 120.015 -1.115 RESID 116 (D): HA 4.571 4.571 4.579 -0.008 RESID 116 (D): C 177.569 177.569 177.778 -0.209 RESID 116 (D): CA 53.370 53.370 52.846 0.524 RESID 116 (D): CB 40.430 40.430 40.975 -0.545 RESID 116 (D): H 8.023 8.023 9.069 -1.046 RESID 117 (G): N 112.570 112.570 109.714 2.856 RESID 117 (G): C 173.200 173.200 173.592 -0.392 RESID 117 (G): CA 45.638 45.638 45.736 -0.098 RESID 117 (G): H 10.370 10.370 9.270 1.100 RESID 118 (E): N 117.446 117.446 118.137 -0.691 RESID 118 (E): HA 4.920 4.920 5.002 -0.082 RESID 118 (E): C 174.368 174.368 175.033 -0.665 RESID 118 (E): CA 54.009 54.009 54.549 -0.540 RESID 118 (E): CB 33.717 33.717 34.544 -0.827 RESID 118 (E): H 7.912 7.912 8.887 -0.975 RESID 119 (I): N 126.916 126.916 122.015 4.901 RESID 119 (I): HA 4.955 4.955 4.759 0.196 RESID 119 (I): C 175.569 175.569 175.328 0.241 RESID 119 (I): CA 59.779 59.779 60.262 -0.483 RESID 119 (I): CB 37.986 37.986 39.779 -1.792 RESID 119 (I): H 9.396 9.396 8.088 1.308 RESID 120 (S): N 124.347 124.347 121.720 2.627 RESID 120 (S): HA 4.880 4.880 4.860 0.020 RESID 120 (S): C 175.616 175.616 175.797 -0.181 RESID 120 (S): CA 56.953 56.953 56.593 0.360 RESID 120 (S): CB 65.788 65.788 65.602 0.186 RESID 120 (S): H 9.274 9.274 9.011 0.263 RESID 121 (T): N 114.110 114.110 113.333 0.777 RESID 121 (T): HA 3.843 3.843 4.164 -0.321 RESID 121 (T): CA 66.940 66.940 65.514 1.425 RESID 121 (T): CB 67.965 67.965 68.624 -0.659 RESID 121 (T): H 8.793 8.793 8.794 -0.001 RESID 122 (S): HA 4.242 4.242 4.299 -0.057 RESID 122 (S): C 177.216 177.216 176.201 1.015 RESID 122 (S): CA 62.340 62.340 60.929 1.411 RESID 122 (S): CB 62.340 62.340 62.796 -0.456 RESID 123 (E): N 123.363 123.363 121.284 2.079 RESID 123 (E): HA 4.231 4.231 4.248 -0.017 RESID 123 (E): C 180.458 180.458 177.569 2.889 RESID 123 (E): CA 58.708 58.708 57.733 0.975 RESID 123 (E): CB 29.512 29.512 29.728 -0.216 RESID 123 (E): H 7.752 7.752 7.539 0.213 RESID 124 (L): N 122.468 122.468 119.100 3.368 RESID 124 (L): HA 3.988 3.988 4.426 -0.438 RESID 124 (L): C 177.807 177.807 178.062 -0.255 RESID 124 (L): CA 57.972 57.972 56.331 1.641 RESID 124 (L): CB 41.353 41.353 42.070 -0.717 RESID 124 (L): H 8.815 8.815 7.460 1.355 RESID 125 (R): N 119.165 119.165 120.893 -1.728 RESID 125 (R): HA 3.696 3.696 3.961 -0.265 RESID 125 (R): C 178.343 178.343 178.077 0.266 RESID 125 (R): CA 60.485 60.485 59.909 0.576 RESID 125 (R): CB 30.323 30.323 29.961 0.362 RESID 125 (R): H 8.340 8.340 7.771 0.570 RESID 126 (E): N 117.125 117.125 117.828 -0.703 RESID 126 (E): HA 4.179 4.179 4.076 0.103 RESID 126 (E): C 178.776 178.776 178.411 0.365 RESID 126 (E): CA 58.707 58.707 58.960 -0.253 RESID 126 (E): CB 29.607 29.607 29.176 0.431 RESID 126 (E): H 7.675 7.675 7.855 -0.180 RESID 127 (A): N 121.671 121.671 122.265 -0.594 RESID 127 (A): HA 3.870 3.870 3.762 0.108 RESID 127 (A): C 180.006 180.006 179.076 0.930 RESID 127 (A): CA 54.967 54.967 54.712 0.254 RESID 127 (A): CB 17.785 17.785 17.978 -0.193 RESID 127 (A): H 7.900 7.900 7.459 0.441 RESID 128 (M): N 115.083 115.083 118.997 -3.914 RESID 128 (M): HA 4.211 4.211 3.999 0.212 RESID 128 (M): C 178.160 178.160 178.387 -0.227 RESID 128 (M): CA 57.670 57.670 59.538 -1.869 RESID 128 (M): CB 31.930 31.930 32.639 -0.709 RESID 128 (M): H 8.353 8.353 8.539 -0.186 RESID 129 (R): N 119.493 119.493 119.007 0.486 RESID 129 (R): HA 3.747 3.747 4.029 -0.282 RESID 129 (R): CA 59.320 59.320 59.114 0.206 RESID 129 (R): CB 29.812 29.812 30.090 -0.278 RESID 129 (R): H 7.904 7.904 7.713 0.191 RESID 130 (K): HA 4.073 4.073 4.106 -0.033 RESID 130 (K): C 178.421 178.421 178.520 -0.099 RESID 130 (K): CA 59.130 59.130 58.203 0.927 RESID 130 (K): CB 32.670 32.670 32.437 0.233 RESID 131 (L): N 118.200 118.200 119.628 -1.428 RESID 131 (L): HA 4.246 4.246 4.165 0.081 RESID 131 (L): C 178.363 178.363 177.809 0.554 RESID 131 (L): CA 57.177 57.177 56.394 0.783 RESID 131 (L): CB 43.352 43.352 42.755 0.597 RESID 131 (L): H 8.059 8.059 8.116 -0.057 RESID 132 (L): N 115.873 115.873 115.978 -0.105 RESID 132 (L): HA 4.416 4.416 4.019 0.397 RESID 132 (L): C 178.404 178.404 176.044 2.360 RESID 132 (L): CA 55.369 55.369 55.647 -0.278 RESID 132 (L): CB 42.900 42.900 40.864 2.035 RESID 132 (L): H 8.292 8.292 8.180 0.112 RESID 133 (G): N 107.097 107.097 104.295 2.802 RESID 133 (G): CA 46.107 46.107 43.975 2.132 RESID 133 (G): H 7.672 7.672 7.620 0.052 RESID 135 (Q): HA 4.326 4.326 4.323 0.003 RESID 135 (Q): C 175.917 175.917 174.507 1.410 RESID 135 (Q): CA 56.390 56.390 56.029 0.361 RESID 135 (Q): CB 29.390 29.390 27.920 1.470 RESID 136 (V): N 119.530 119.530 120.600 -1.070 RESID 136 (V): HA 4.250 4.250 4.339 -0.089 RESID 136 (V): C 175.832 175.832 175.095 0.737 RESID 136 (V): CA 61.833 61.833 61.624 0.209 RESID 136 (V): CB 33.037 33.037 33.491 -0.454 RESID 136 (V): H 7.878 7.878 7.940 -0.062 RESID 137 (G): N 112.040 112.040 113.830 -1.790 RESID 137 (G): CA 45.086 45.086 45.555 -0.469 RESID 137 (G): H 8.736 8.736 8.542 0.194 RESID 141 (I): HA 3.765 3.765 3.726 0.039 RESID 141 (I): C 176.974 176.974 175.807 1.167 RESID 141 (I): CA 63.180 63.180 61.485 1.695 RESID 141 (I): CB 36.740 36.740 34.463 2.277 RESID 142 (E): N 118.989 118.989 120.209 -1.220 RESID 142 (E): HA 3.955 3.955 4.069 -0.114 RESID 142 (E): C 179.211 179.211 177.289 1.922 RESID 142 (E): CA 59.384 59.384 58.472 0.912 RESID 142 (E): CB 29.116 29.116 29.816 -0.700 RESID 142 (E): H 8.067 8.067 8.532 -0.465 RESID 143 (E): N 117.954 117.954 119.818 -1.864 RESID 143 (E): HA 4.045 4.045 4.178 -0.133 RESID 143 (E): C 178.455 178.455 177.968 0.487 RESID 143 (E): CA 59.228 59.228 58.886 0.342 RESID 143 (E): CB 29.628 29.628 29.647 -0.019 RESID 143 (E): H 7.633 7.633 8.457 -0.824 RESID 144 (I): N 119.581 119.581 119.707 -0.126 RESID 144 (I): HA 3.805 3.805 3.821 -0.016 RESID 144 (I): C 178.092 178.092 177.958 0.134 RESID 144 (I): CA 64.947 64.947 64.719 0.228 RESID 144 (I): CB 38.457 38.457 38.027 0.430 RESID 144 (I): H 7.598 7.598 8.070 -0.472 RESID 145 (I): N 116.702 116.702 120.544 -3.842 RESID 145 (I): HA 3.700 3.700 3.694 0.006 RESID 145 (I): C 177.184 177.184 176.926 0.258 RESID 145 (I): CA 64.377 64.377 64.493 -0.117 RESID 145 (I): CB 37.478 37.478 37.877 -0.399 RESID 145 (I): H 8.035 8.035 7.572 0.463 RESID 146 (R): N 118.923 118.923 119.138 -0.215 RESID 146 (R): HA 4.091 4.091 3.961 0.130 RESID 146 (R): C 177.768 177.768 178.075 -0.307 RESID 146 (R): CA 59.241 59.241 59.773 -0.531 RESID 146 (R): CB 30.132 30.132 29.802 0.330 RESID 146 (R): H 7.554 7.554 7.682 -0.128 RESID 147 (D): N 116.963 116.963 118.671 -1.708 RESID 147 (D): HA 4.580 4.580 4.433 0.147 RESID 147 (D): C 177.272 177.272 178.530 -1.258 RESID 147 (D): CA 55.858 55.858 56.791 -0.933 RESID 147 (D): CB 41.799 41.799 40.654 1.145 RESID 147 (D): H 7.653 7.653 7.622 0.031 RESID 148 (V): N 113.980 113.980 118.096 -4.116 RESID 148 (V): HA 4.134 4.134 3.811 0.323 RESID 148 (V): C 176.607 176.607 177.200 -0.593 RESID 148 (V): CA 63.064 63.064 64.945 -1.881 RESID 148 (V): CB 32.842 32.842 32.375 0.467 RESID 148 (V): H 7.725 7.725 8.181 -0.456 RESID 149 (D): N 119.370 119.370 120.490 -1.120 RESID 149 (D): HA 4.737 4.737 4.698 0.039 RESID 149 (D): C 176.889 176.889 176.217 0.672 RESID 149 (D): CA 52.729 52.729 52.764 -0.035 RESID 149 (D): CB 39.201 39.201 39.165 0.036 RESID 149 (D): H 7.964 7.964 8.664 -0.700 RESID 150 (L): N 126.597 126.597 123.589 3.008 RESID 150 (L): HA 4.127 4.127 4.343 -0.216 RESID 150 (L): C 178.431 178.431 177.777 0.654 RESID 150 (L): CA 57.443 57.443 55.659 1.784 RESID 150 (L): CB 42.547 42.547 41.492 1.055 RESID 150 (L): H 7.857 7.857 7.885 -0.028 RESID 151 (N): N 112.525 112.525 118.002 -5.477 RESID 151 (N): HA 4.856 4.856 4.655 0.201 RESID 151 (N): C 176.665 176.665 176.418 0.247 RESID 151 (N): CA 51.684 51.684 53.699 -2.015 RESID 151 (N): CB 37.338 37.338 39.435 -2.097 RESID 151 (N): H 8.015 8.015 7.944 0.071 RESID 152 (G): N 108.895 108.895 106.989 1.906 RESID 152 (G): C 174.818 174.818 174.874 -0.056 RESID 152 (G): CA 47.652 47.652 45.715 1.937 RESID 152 (G): H 7.623 7.623 8.046 -0.423 RESID 153 (D): N 118.899 118.899 121.662 -2.763 RESID 153 (D): HA 4.569 4.569 4.646 -0.077 RESID 153 (D): C 177.770 177.770 176.848 0.922 RESID 153 (D): CA 53.422 53.422 54.086 -0.664 RESID 153 (D): CB 40.612 40.612 40.909 -0.297 RESID 153 (D): H 8.025 8.025 8.186 -0.161 RESID 154 (G): N 112.922 112.922 107.321 5.601 RESID 154 (G): C 173.426 173.426 173.138 0.288 RESID 154 (G): CA 45.831 45.831 45.443 0.388 RESID 154 (G): H 10.378 10.378 8.627 1.751 RESID 155 (R): N 118.172 118.172 117.408 0.764 RESID 155 (R): HA 4.915 4.915 5.054 -0.139 RESID 155 (R): C 174.500 174.500 174.601 -0.101 RESID 155 (R): CA 53.847 53.847 54.529 -0.682 RESID 155 (R): CB 33.020 33.020 34.962 -1.942 RESID 155 (R): H 8.050 8.050 7.186 0.864 RESID 156 (V): N 126.397 126.397 120.443 5.954 RESID 156 (V): HA 5.107 5.107 4.860 0.247 RESID 156 (V): C 175.615 175.615 175.307 0.308 RESID 156 (V): CA 61.303 61.303 61.155 0.148 RESID 156 (V): CB 32.915 32.915 34.057 -1.142 RESID 156 (V): H 9.407 9.407 8.216 1.191 RESID 157 (D): N 127.907 127.907 126.074 1.833 RESID 157 (D): HA 5.174 5.174 5.023 0.151 RESID 157 (D): C 176.218 176.218 176.886 -0.668 RESID 157 (D): CA 52.653 52.653 52.331 0.322 RESID 157 (D): CB 41.905 41.905 42.230 -0.325 RESID 157 (D): H 8.805 8.805 7.932 0.873 RESID 158 (F): N 118.693 118.693 119.170 -0.477 RESID 158 (F): HA 3.730 3.730 3.403 0.327 RESID 158 (F): C 176.547 176.547 177.080 -0.533 RESID 158 (F): CA 62.579 62.579 61.051 1.528 RESID 158 (F): CB 38.636 38.636 39.260 -0.623 RESID 158 (F): H 8.836 8.836 8.563 0.273 RESID 159 (E): N 117.881 117.881 119.234 -1.353 RESID 159 (E): HA 3.760 3.760 3.685 0.075 RESID 159 (E): C 180.429 180.429 178.779 1.650 RESID 159 (E): CA 60.258 60.258 60.286 -0.028 RESID 159 (E): CB 28.882 28.882 29.165 -0.283 RESID 159 (E): H 8.159 8.159 8.670 -0.511 RESID 160 (E): N 120.813 120.813 119.253 1.560 RESID 160 (E): HA 4.042 4.042 3.971 0.071 RESID 160 (E): C 179.544 179.544 178.930 0.614 RESID 160 (E): CA 58.867 58.867 58.913 -0.046 RESID 160 (E): CB 29.685 29.685 29.521 0.164 RESID 160 (E): H 8.583 8.583 9.105 -0.522 RESID 161 (F): N 123.389 123.389 121.198 2.191 RESID 161 (F): HA 4.035 4.035 4.158 -0.123 RESID 161 (F): C 176.432 176.432 177.104 -0.672 RESID 161 (F): CA 61.384 61.384 61.534 -0.150 RESID 161 (F): CB 39.650 39.650 39.180 0.470 RESID 161 (F): H 8.835 8.835 8.156 0.679 RESID 162 (V): N 119.378 119.378 119.626 -0.248 RESID 162 (V): HA 3.034 3.034 3.288 -0.254 RESID 162 (V): C 179.125 179.125 177.404 1.721 RESID 162 (V): CA 66.924 66.924 66.352 0.572 RESID 162 (V): CB 31.415 31.415 31.051 0.364 RESID 162 (V): H 8.474 8.474 7.807 0.667 RESID 163 (R): N 119.505 119.505 119.884 -0.379 RESID 163 (R): HA 3.974 3.974 3.909 0.065 RESID 163 (R): C 178.602 178.602 178.726 -0.124 RESID 163 (R): CA 59.250 59.250 59.158 0.092 RESID 163 (R): CB 29.451 29.451 30.178 -0.727 RESID 163 (R): H 7.513 7.513 7.819 -0.306 RESID 164 (M): N 119.076 119.076 117.519 1.557 RESID 164 (M): HA 4.015 4.015 4.137 -0.122 RESID 164 (M): C 177.036 177.036 178.490 -1.454 RESID 164 (M): CA 58.674 58.674 57.026 1.647 RESID 164 (M): CB 32.734 32.734 31.821 0.913 RESID 164 (M): H 7.735 7.735 8.229 -0.494 RESID 165 (M): N 114.128 114.128 120.103 -5.975 RESID 165 (M): HA 4.418 4.418 4.003 0.415 RESID 165 (M): C 176.607 176.607 177.684 -1.077 RESID 165 (M): CA 54.799 54.799 56.941 -2.142 RESID 165 (M): CB 32.119 32.119 31.131 0.988 RESID 165 (M): H 7.482 7.482 7.805 -0.323 RESID 166 (S): N 114.238 114.238 113.936 0.302 RESID 166 (S): HA 4.590 4.590 4.091 0.499 RESID 166 (S): C 173.167 173.167 174.603 -1.436 RESID 166 (S): CA 58.521 58.521 60.535 -2.014 RESID 166 (S): CB 64.174 64.174 63.236 0.938 RESID 166 (S): H 7.530 7.530 7.766 -0.236 N HA C CA CB H RESID 100 (G): -1.408 ----- -0.809 0.031 ----- -0.100 RESID 101 (V): -0.683 0.010 0.126 0.265 0.903 -0.294 RESID 102 (K): 0.982 -0.019 -0.536 0.397 1.207 -0.175 RESID 103 (E): 0.976 0.092 0.731 1.170 0.520 -0.340 RESID 104 (L): 0.549 -0.117 -0.052 1.196 0.044 0.958 RESID 105 (R): 0.194 -0.073 0.614 0.466 -0.321 -0.074 RESID 106 (D): 1.409 -0.022 0.727 0.237 -0.446 -0.391 RESID 107 (A): 1.006 -0.021 -0.676 0.355 -0.262 0.537 RESID 108 (F): -0.564 -0.142 -1.057 0.284 0.745 0.845 RESID 109 (R): -2.911 0.170 -0.324 -0.461 0.047 -0.195 RESID 110 (E): -1.624 -0.170 1.268 -0.003 -0.391 -0.684 RESID 111 (F): 2.562 -0.005 1.450 0.131 -0.708 0.230 RESID 112 (D): -2.428 -0.269 -0.055 -0.505 -1.120 -0.028 RESID 113 (T): -3.002 -0.064 0.695 0.039 -0.279 -0.171 RESID 114 (N): -1.619 0.208 0.636 -0.845 -0.439 0.216 RESID 115 (G): 1.625 ----- -0.460 1.120 ----- 0.056 RESID 116 (D): -1.115 -0.008 -0.209 0.524 -0.545 -1.046 RESID 117 (G): 2.856 ----- -0.392 -0.098 ----- 1.100 RESID 118 (E): -0.691 -0.082 -0.665 -0.540 -0.827 -0.975 RESID 119 (I): 4.901 0.196 0.241 -0.483 -1.792 1.308 RESID 120 (S): 2.627 0.020 -0.181 0.360 0.186 0.263 RESID 121 (T): 0.777 -0.321 ----- 1.425 -0.659 -0.001 RESID 122 (S): ----- -0.057 1.015 1.411 -0.456 ----- RESID 123 (E): 2.079 -0.017 2.889 0.975 -0.216 0.213 RESID 124 (L): 3.368 -0.438 -0.255 1.641 -0.717 1.355 RESID 125 (R): -1.728 -0.265 0.266 0.576 0.362 0.570 RESID 126 (E): -0.703 0.103 0.365 -0.253 0.431 -0.180 RESID 127 (A): -0.594 0.108 0.930 0.254 -0.193 0.441 RESID 128 (M): -3.914 0.212 -0.227 -1.869 -0.709 -0.186 RESID 129 (R): 0.486 -0.282 ----- 0.206 -0.278 0.191 RESID 130 (K): ----- -0.033 -0.099 0.927 0.233 ----- RESID 131 (L): -1.428 0.081 0.554 0.783 0.597 -0.057 RESID 132 (L): -0.105 0.397 2.360 -0.278 2.035 0.112 RESID 133 (G): 2.802 ----- ----- 2.132 ----- 0.052 RESID 135 (Q): ----- 0.003 1.410 0.361 1.470 ----- RESID 136 (V): -1.070 -0.089 0.737 0.209 -0.454 -0.062 RESID 137 (G): -1.790 ----- ----- -0.469 ----- 0.194 RESID 141 (I): ----- 0.039 1.167 1.695 2.277 ----- RESID 142 (E): -1.220 -0.114 1.922 0.912 -0.700 -0.465 RESID 143 (E): -1.864 -0.133 0.487 0.342 -0.019 -0.824 RESID 144 (I): -0.126 -0.016 0.134 0.228 0.430 -0.472 RESID 145 (I): -3.842 0.006 0.258 -0.117 -0.399 0.463 RESID 146 (R): -0.215 0.130 -0.307 -0.531 0.330 -0.128 RESID 147 (D): -1.708 0.147 -1.258 -0.933 1.145 0.031 RESID 148 (V): -4.116 0.323 -0.593 -1.881 0.467 -0.456 RESID 149 (D): -1.120 0.039 0.672 -0.035 0.036 -0.700 RESID 150 (L): 3.008 -0.216 0.654 1.784 1.055 -0.028 RESID 151 (N): -5.477 0.201 0.247 -2.015 -2.097 0.071 RESID 152 (G): 1.906 ----- -0.056 1.937 ----- -0.423 RESID 153 (D): -2.763 -0.077 0.922 -0.664 -0.297 -0.161 RESID 154 (G): 5.601 ----- 0.288 0.388 ----- 1.751 RESID 155 (R): 0.764 -0.139 -0.101 -0.682 -1.942 0.864 RESID 156 (V): 5.954 0.247 0.308 0.148 -1.142 1.191 RESID 157 (D): 1.833 0.151 -0.668 0.322 -0.325 0.873 RESID 158 (F): -0.477 0.327 -0.533 1.528 -0.623 0.273 RESID 159 (E): -1.353 0.075 1.650 -0.028 -0.283 -0.511 RESID 160 (E): 1.560 0.071 0.614 -0.046 0.164 -0.522 RESID 161 (F): 2.191 -0.123 -0.672 -0.150 0.470 0.679 RESID 162 (V): -0.248 -0.254 1.721 0.572 0.364 0.667 RESID 163 (R): -0.379 0.065 -0.124 0.092 -0.727 -0.306 RESID 164 (M): 1.557 -0.122 -1.454 1.647 0.913 -0.494 RESID 165 (M): -5.975 0.415 -1.077 -2.142 0.988 -0.323 RESID 166 (S): 0.302 0.499 -1.436 -2.014 0.938 -0.236 DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 60 Average Difference: 0.075 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 71 Average Difference: -0.054 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 60 Average Difference: -0.233 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 64 Average Difference: -0.208 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 57 Average Difference: 0.014 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 60 Average Difference: -0.073 +/- 0.590 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 99 (I): N 121.235 121.235 120.664 0.571 RESID 99 (I): HA 4.164 4.164 4.084 0.080 RESID 99 (I): C 175.982 175.982 175.903 0.079 RESID 99 (I): CA 61.700 61.700 63.137 -1.437 RESID 99 (I): CB 38.572 38.572 38.463 0.109 RESID 99 (I): H 8.045 8.045 8.125 -0.080 RESID 100 (G): N 112.837 112.837 106.967 5.870 RESID 100 (G): C 174.458 174.458 175.400 -0.942 RESID 100 (G): CA 45.249 45.249 44.913 0.336 RESID 100 (G): H 8.467 8.467 7.997 0.470 RESID 101 (V): N 119.763 119.763 121.419 -1.656 RESID 101 (V): HA 3.944 3.944 3.784 0.160 RESID 101 (V): C 177.290 177.290 177.171 0.119 RESID 101 (V): CA 65.721 65.721 64.692 1.029 RESID 101 (V): CB 32.001 32.001 31.943 0.058 RESID 101 (V): H 8.180 8.180 8.128 0.052 RESID 102 (K): N 121.994 121.994 120.736 1.258 RESID 102 (K): HA 4.018 4.018 4.037 -0.019 RESID 102 (K): C 178.292 178.292 178.230 0.062 RESID 102 (K): CA 59.780 59.780 59.778 0.002 RESID 102 (K): CB 32.459 32.459 32.058 0.401 RESID 102 (K): H 8.371 8.371 8.503 -0.132 RESID 103 (E): N 119.064 119.064 117.686 1.378 RESID 103 (E): HA 4.243 4.243 4.167 0.076 RESID 103 (E): C 179.983 179.983 178.870 1.113 RESID 103 (E): CA 59.947 59.947 58.876 1.071 RESID 103 (E): CB 29.194 29.194 29.536 -0.342 RESID 103 (E): H 8.311 8.311 8.016 0.295 RESID 104 (L): N 121.269 121.269 119.649 1.620 RESID 104 (L): HA 4.340 4.340 4.565 -0.225 RESID 104 (L): C 179.074 179.074 178.765 0.309 RESID 104 (L): CA 58.346 58.346 57.310 1.036 RESID 104 (L): CB 42.350 42.350 42.352 -0.002 RESID 104 (L): H 8.314 8.314 7.349 0.965 RESID 105 (R): N 120.637 120.637 120.991 -0.354 RESID 105 (R): HA 4.029 4.029 4.052 -0.023 RESID 105 (R): C 178.887 178.887 178.420 0.467 RESID 105 (R): CA 59.688 59.688 59.982 -0.294 RESID 105 (R): CB 29.392 29.392 30.023 -0.631 RESID 105 (R): H 8.702 8.702 8.549 0.153 RESID 106 (D): N 120.040 120.040 118.883 1.157 RESID 106 (D): HA 4.444 4.444 4.475 -0.031 RESID 106 (D): C 178.650 178.650 177.849 0.801 RESID 106 (D): CA 57.486 57.486 57.212 0.275 RESID 106 (D): CB 40.150 40.150 40.611 -0.461 RESID 106 (D): H 8.085 8.085 8.260 -0.175 RESID 107 (A): N 122.925 122.925 122.173 0.752 RESID 107 (A): HA 4.127 4.127 4.164 -0.037 RESID 107 (A): C 178.387 178.387 179.303 -0.916 RESID 107 (A): CA 54.965 54.965 54.867 0.098 RESID 107 (A): CB 18.229 18.229 18.794 -0.565 RESID 107 (A): H 7.962 7.962 7.534 0.428 RESID 108 (F): N 118.738 118.738 119.460 -0.722 RESID 108 (F): HA 3.089 3.089 3.412 -0.323 RESID 108 (F): C 176.894 176.894 177.138 -0.244 RESID 108 (F): CA 61.300 61.300 60.695 0.605 RESID 108 (F): CB 39.520 39.520 39.162 0.358 RESID 108 (F): H 8.392 8.392 8.069 0.323 RESID 109 (R): N 115.762 115.762 117.736 -1.974 RESID 109 (R): HA 3.984 3.984 3.808 0.176 RESID 109 (R): C 178.317 178.317 177.855 0.462 RESID 109 (R): CA 58.870 58.870 58.615 0.255 RESID 109 (R): CB 30.081 30.081 29.467 0.614 RESID 109 (R): H 7.748 7.748 7.887 -0.139 RESID 110 (E): N 117.304 117.304 117.999 -0.695 RESID 110 (E): HA 3.964 3.964 3.991 -0.027 RESID 110 (E): C 178.128 178.128 178.122 0.006 RESID 110 (E): CA 58.373 58.373 58.934 -0.561 RESID 110 (E): CB 29.297 29.297 29.061 0.236 RESID 110 (E): H 7.437 7.437 7.556 -0.119 RESID 111 (F): N 116.764 116.764 115.076 1.688 RESID 111 (F): HA 4.518 4.518 4.217 0.301 RESID 111 (F): C 176.554 176.554 177.022 -0.468 RESID 111 (F): CA 58.031 58.031 60.615 -2.584 RESID 111 (F): CB 39.258 39.258 39.059 0.199 RESID 111 (F): H 7.577 7.577 7.335 0.242 RESID 112 (D): N 118.644 118.644 119.162 -0.518 RESID 112 (D): HA 4.565 4.565 4.744 -0.179 RESID 112 (D): C 176.980 176.980 176.294 0.686 RESID 112 (D): CA 52.316 52.316 54.109 -1.793 RESID 112 (D): CB 39.066 39.066 38.210 0.856 RESID 112 (D): H 7.519 7.519 7.548 -0.029 RESID 113 (T): N 118.287 118.287 116.007 2.280 RESID 113 (T): HA 4.016 4.016 3.943 0.073 RESID 113 (T): C 176.393 176.393 175.631 0.762 RESID 113 (T): CA 65.145 65.145 65.631 -0.486 RESID 113 (T): CB 68.837 68.837 69.061 -0.224 RESID 113 (T): H 7.909 7.909 8.317 -0.408 RESID 114 (N): N 115.932 115.932 118.794 -2.862 RESID 114 (N): HA 4.873 4.873 4.518 0.355 RESID 114 (N): C 176.650 176.650 176.740 -0.090 RESID 114 (N): CA 51.994 51.994 54.169 -2.175 RESID 114 (N): CB 37.379 37.379 38.532 -1.153 RESID 114 (N): H 8.077 8.077 7.921 0.156 RESID 115 (G): N 109.332 109.332 107.949 1.383 RESID 115 (G): C 174.800 174.800 174.804 -0.004 RESID 115 (G): CA 47.476 47.476 45.699 1.777 RESID 115 (G): H 7.699 7.699 8.405 -0.706 RESID 116 (D): N 118.900 118.900 119.502 -0.602 RESID 116 (D): HA 4.571 4.571 4.481 0.090 RESID 116 (D): C 177.569 177.569 177.874 -0.305 RESID 116 (D): CA 53.370 53.370 54.398 -1.028 RESID 116 (D): CB 40.430 40.430 40.190 0.240 RESID 116 (D): H 8.023 8.023 8.285 -0.262 RESID 117 (G): N 112.570 112.570 106.289 6.281 RESID 117 (G): C 173.200 173.200 173.584 -0.384 RESID 117 (G): CA 45.638 45.638 45.107 0.531 RESID 117 (G): H 10.370 10.370 8.667 1.703 RESID 118 (E): N 117.446 117.446 117.954 -0.508 RESID 118 (E): HA 4.920 4.920 4.825 0.095 RESID 118 (E): C 174.368 174.368 174.729 -0.361 RESID 118 (E): CA 54.009 54.009 54.316 -0.307 RESID 118 (E): CB 33.717 33.717 32.948 0.769 RESID 118 (E): H 7.912 7.912 8.094 -0.182 RESID 119 (I): N 126.916 126.916 122.923 3.993 RESID 119 (I): HA 4.955 4.955 4.469 0.486 RESID 119 (I): C 175.569 175.569 175.381 0.188 RESID 119 (I): CA 59.779 59.779 60.807 -1.028 RESID 119 (I): CB 37.986 37.986 38.765 -0.779 RESID 119 (I): H 9.396 9.396 8.117 1.279 RESID 120 (S): N 124.347 124.347 121.633 2.714 RESID 120 (S): HA 4.880 4.880 4.827 0.053 RESID 120 (S): C 175.616 175.616 176.026 -0.410 RESID 120 (S): CA 56.953 56.953 57.544 -0.591 RESID 120 (S): CB 65.788 65.788 65.099 0.689 RESID 120 (S): H 9.274 9.274 8.701 0.573 RESID 121 (T): N 114.110 114.110 113.726 0.384 RESID 121 (T): HA 3.843 3.843 4.129 -0.286 RESID 121 (T): CA 66.940 66.940 65.815 1.125 RESID 121 (T): CB 67.965 67.965 68.680 -0.715 RESID 121 (T): H 8.793 8.793 8.714 0.079 RESID 122 (S): HA 4.242 4.242 4.379 -0.137 RESID 122 (S): C 177.216 177.216 176.508 0.708 RESID 122 (S): CA 62.340 62.340 60.645 1.695 RESID 122 (S): CB 62.340 62.340 62.699 -0.359 RESID 123 (E): N 123.363 123.363 121.344 2.019 RESID 123 (E): HA 4.231 4.231 4.183 0.048 RESID 123 (E): C 180.458 180.458 178.380 2.078 RESID 123 (E): CA 58.708 58.708 58.218 0.490 RESID 123 (E): CB 29.512 29.512 29.067 0.445 RESID 123 (E): H 7.752 7.752 8.658 -0.906 RESID 124 (L): N 122.468 122.468 119.435 3.033 RESID 124 (L): HA 3.988 3.988 4.142 -0.154 RESID 124 (L): C 177.807 177.807 178.766 -0.959 RESID 124 (L): CA 57.972 57.972 57.762 0.210 RESID 124 (L): CB 41.353 41.353 41.677 -0.324 RESID 124 (L): H 8.815 8.815 7.365 1.450 RESID 125 (R): N 119.165 119.165 119.154 0.011 RESID 125 (R): HA 3.696 3.696 3.962 -0.266 RESID 125 (R): C 178.343 178.343 178.831 -0.488 RESID 125 (R): CA 60.485 60.485 60.048 0.437 RESID 125 (R): CB 30.323 30.323 29.899 0.424 RESID 125 (R): H 8.340 8.340 7.662 0.678 RESID 126 (E): N 117.125 117.125 118.998 -1.873 RESID 126 (E): HA 4.179 4.179 4.082 0.097 RESID 126 (E): C 178.776 178.776 178.726 0.050 RESID 126 (E): CA 58.707 58.707 58.980 -0.273 RESID 126 (E): CB 29.607 29.607 29.429 0.178 RESID 126 (E): H 7.675 7.675 7.762 -0.087 RESID 127 (A): N 121.671 121.671 123.268 -1.597 RESID 127 (A): HA 3.870 3.870 3.886 -0.016 RESID 127 (A): C 180.006 180.006 179.079 0.927 RESID 127 (A): CA 54.967 54.967 55.036 -0.069 RESID 127 (A): CB 17.785 17.785 18.613 -0.828 RESID 127 (A): H 7.900 7.900 7.489 0.411 RESID 128 (M): N 115.083 115.083 118.653 -3.570 RESID 128 (M): HA 4.211 4.211 3.987 0.224 RESID 128 (M): C 178.160 178.160 178.150 0.010 RESID 128 (M): CA 57.670 57.670 59.445 -1.775 RESID 128 (M): CB 31.930 31.930 32.636 -0.706 RESID 128 (M): H 8.353 8.353 8.663 -0.310 RESID 129 (R): N 119.493 119.493 117.448 2.045 RESID 129 (R): HA 3.747 3.747 4.022 -0.275 RESID 129 (R): CA 59.320 59.320 59.162 0.158 RESID 129 (R): CB 29.812 29.812 30.115 -0.303 RESID 129 (R): H 7.904 7.904 7.551 0.353 RESID 130 (K): HA 4.073 4.073 4.026 0.047 RESID 130 (K): C 178.421 178.421 178.492 -0.071 RESID 130 (K): CA 59.130 59.130 58.504 0.626 RESID 130 (K): CB 32.670 32.670 31.943 0.727 RESID 131 (L): N 118.200 118.200 119.158 -0.958 RESID 131 (L): HA 4.246 4.246 4.032 0.214 RESID 131 (L): C 178.363 178.363 176.667 1.696 RESID 131 (L): CA 57.177 57.177 56.149 1.028 RESID 131 (L): CB 43.352 43.352 42.505 0.847 RESID 131 (L): H 8.059 8.059 8.174 -0.115 RESID 132 (L): N 115.873 115.873 115.672 0.201 RESID 132 (L): HA 4.416 4.416 3.916 0.500 RESID 132 (L): C 178.404 178.404 177.724 0.680 RESID 132 (L): CA 55.369 55.369 55.668 -0.299 RESID 132 (L): CB 42.900 42.900 39.450 3.450 RESID 132 (L): H 8.292 8.292 7.518 0.774 RESID 133 (G): N 107.097 107.097 106.071 1.026 RESID 133 (G): CA 46.107 46.107 45.675 0.432 RESID 133 (G): H 7.672 7.672 8.048 -0.376 RESID 135 (Q): HA 4.326 4.326 4.144 0.182 RESID 135 (Q): C 175.917 175.917 177.362 -1.445 RESID 135 (Q): CA 56.390 56.390 58.692 -2.302 RESID 135 (Q): CB 29.390 29.390 28.998 0.392 RESID 136 (V): N 119.530 119.530 115.735 3.795 RESID 136 (V): HA 4.250 4.250 4.336 -0.086 RESID 136 (V): C 175.832 175.832 175.069 0.763 RESID 136 (V): CA 61.833 61.833 60.392 1.441 RESID 136 (V): CB 33.037 33.037 29.899 3.138 RESID 136 (V): H 7.878 7.878 7.945 -0.067 RESID 137 (G): N 112.040 112.040 110.634 1.406 RESID 137 (G): CA 45.086 45.086 46.066 -0.980 RESID 137 (G): H 8.736 8.736 7.893 0.843 RESID 141 (I): HA 3.765 3.765 3.803 -0.038 RESID 141 (I): C 176.974 176.974 177.073 -0.099 RESID 141 (I): CA 63.180 63.180 61.768 1.412 RESID 141 (I): CB 36.740 36.740 37.267 -0.527 RESID 142 (E): N 118.989 118.989 118.164 0.825 RESID 142 (E): HA 3.955 3.955 4.008 -0.053 RESID 142 (E): C 179.211 179.211 178.652 0.559 RESID 142 (E): CA 59.384 59.384 59.040 0.344 RESID 142 (E): CB 29.116 29.116 28.650 0.466 RESID 142 (E): H 8.067 8.067 8.681 -0.614 RESID 143 (E): N 117.954 117.954 119.750 -1.796 RESID 143 (E): HA 4.045 4.045 4.226 -0.181 RESID 143 (E): C 178.455 178.455 178.607 -0.152 RESID 143 (E): CA 59.228 59.228 58.470 0.758 RESID 143 (E): CB 29.628 29.628 29.911 -0.283 RESID 143 (E): H 7.633 7.633 7.539 0.094 RESID 144 (I): N 119.581 119.581 121.101 -1.520 RESID 144 (I): HA 3.805 3.805 3.739 0.066 RESID 144 (I): C 178.092 178.092 177.866 0.226 RESID 144 (I): CA 64.947 64.947 64.965 -0.018 RESID 144 (I): CB 38.457 38.457 38.136 0.321 RESID 144 (I): H 7.598 7.598 7.792 -0.194 RESID 145 (I): N 116.702 116.702 120.171 -3.469 RESID 145 (I): HA 3.700 3.700 3.619 0.081 RESID 145 (I): C 177.184 177.184 176.846 0.338 RESID 145 (I): CA 64.377 64.377 64.847 -0.470 RESID 145 (I): CB 37.478 37.478 38.082 -0.604 RESID 145 (I): H 8.035 8.035 7.825 0.210 RESID 146 (R): N 118.923 118.923 120.180 -1.257 RESID 146 (R): HA 4.091 4.091 3.925 0.166 RESID 146 (R): C 177.768 177.768 177.603 0.165 RESID 146 (R): CA 59.241 59.241 59.571 -0.330 RESID 146 (R): CB 30.132 30.132 29.808 0.324 RESID 146 (R): H 7.554 7.554 7.681 -0.127 RESID 147 (D): N 116.963 116.963 117.388 -0.425 RESID 147 (D): HA 4.580 4.580 4.469 0.111 RESID 147 (D): C 177.272 177.272 178.336 -1.064 RESID 147 (D): CA 55.858 55.858 56.734 -0.876 RESID 147 (D): CB 41.799 41.799 40.773 1.026 RESID 147 (D): H 7.653 7.653 7.683 -0.030 RESID 148 (V): N 113.980 113.980 118.030 -4.050 RESID 148 (V): HA 4.134 4.134 3.974 0.160 RESID 148 (V): C 176.607 176.607 177.396 -0.789 RESID 148 (V): CA 63.064 63.064 64.424 -1.359 RESID 148 (V): CB 32.842 32.842 32.655 0.187 RESID 148 (V): H 7.725 7.725 7.406 0.319 RESID 149 (D): N 119.370 119.370 121.375 -2.005 RESID 149 (D): HA 4.737 4.737 4.573 0.164 RESID 149 (D): C 176.889 176.889 176.049 0.840 RESID 149 (D): CA 52.729 52.729 53.437 -0.708 RESID 149 (D): CB 39.201 39.201 39.293 -0.092 RESID 149 (D): H 7.964 7.964 8.888 -0.924 RESID 150 (L): N 126.597 126.597 119.844 6.753 RESID 150 (L): HA 4.127 4.127 4.305 -0.178 RESID 150 (L): C 178.431 178.431 177.309 1.122 RESID 150 (L): CA 57.443 57.443 55.779 1.664 RESID 150 (L): CB 42.547 42.547 40.962 1.585 RESID 150 (L): H 7.857 7.857 8.305 -0.448 RESID 151 (N): N 112.525 112.525 117.598 -5.073 RESID 151 (N): HA 4.856 4.856 4.794 0.062 RESID 151 (N): C 176.665 176.665 175.639 1.026 RESID 151 (N): CA 51.684 51.684 52.856 -1.172 RESID 151 (N): CB 37.338 37.338 39.048 -1.710 RESID 151 (N): H 8.015 8.015 8.006 0.009 RESID 152 (G): N 108.895 108.895 109.018 -0.123 RESID 152 (G): C 174.818 174.818 174.060 0.758 RESID 152 (G): CA 47.652 47.652 46.064 1.588 RESID 152 (G): H 7.623 7.623 7.789 -0.166 RESID 153 (D): N 118.899 118.899 118.758 0.141 RESID 153 (D): HA 4.569 4.569 4.616 -0.047 RESID 153 (D): C 177.770 177.770 177.126 0.644 RESID 153 (D): CA 53.422 53.422 53.675 -0.253 RESID 153 (D): CB 40.612 40.612 41.966 -1.354 RESID 153 (D): H 8.025 8.025 8.326 -0.301 RESID 154 (G): N 112.922 112.922 110.635 2.287 RESID 154 (G): C 173.426 173.426 173.267 0.159 RESID 154 (G): CA 45.831 45.831 45.422 0.409 RESID 154 (G): H 10.378 10.378 8.996 1.382 RESID 155 (R): N 118.172 118.172 119.017 -0.845 RESID 155 (R): HA 4.915 4.915 4.794 0.121 RESID 155 (R): C 174.500 174.500 174.082 0.418 RESID 155 (R): CA 53.847 53.847 54.756 -0.909 RESID 155 (R): CB 33.020 33.020 34.044 -1.024 RESID 155 (R): H 8.050 8.050 8.238 -0.188 RESID 156 (V): N 126.397 126.397 125.567 0.830 RESID 156 (V): HA 5.107 5.107 4.771 0.336 RESID 156 (V): C 175.615 175.615 175.036 0.579 RESID 156 (V): CA 61.303 61.303 61.010 0.293 RESID 156 (V): CB 32.915 32.915 33.754 -0.839 RESID 156 (V): H 9.407 9.407 8.152 1.255 RESID 157 (D): N 127.907 127.907 128.096 -0.189 RESID 157 (D): HA 5.174 5.174 4.972 0.202 RESID 157 (D): C 176.218 176.218 177.185 -0.967 RESID 157 (D): CA 52.653 52.653 53.329 -0.676 RESID 157 (D): CB 41.905 41.905 42.276 -0.371 RESID 157 (D): H 8.805 8.805 8.527 0.278 RESID 158 (F): N 118.693 118.693 120.776 -2.083 RESID 158 (F): HA 3.730 3.730 3.507 0.223 RESID 158 (F): C 176.547 176.547 176.929 -0.382 RESID 158 (F): CA 62.579 62.579 61.203 1.376 RESID 158 (F): CB 38.636 38.636 38.913 -0.277 RESID 158 (F): H 8.836 8.836 8.793 0.043 RESID 159 (E): N 117.881 117.881 119.083 -1.202 RESID 159 (E): HA 3.760 3.760 3.801 -0.041 RESID 159 (E): C 180.429 180.429 178.619 1.810 RESID 159 (E): CA 60.258 60.258 60.143 0.115 RESID 159 (E): CB 28.882 28.882 28.783 0.099 RESID 159 (E): H 8.159 8.159 8.728 -0.569 RESID 160 (E): N 120.813 120.813 119.166 1.647 RESID 160 (E): HA 4.042 4.042 4.030 0.012 RESID 160 (E): C 179.544 179.544 178.671 0.873 RESID 160 (E): CA 58.867 58.867 58.892 -0.025 RESID 160 (E): CB 29.685 29.685 29.239 0.446 RESID 160 (E): H 8.583 8.583 8.525 0.058 RESID 161 (F): N 123.389 123.389 121.097 2.292 RESID 161 (F): HA 4.035 4.035 4.094 -0.059 RESID 161 (F): C 176.432 176.432 176.894 -0.462 RESID 161 (F): CA 61.384 61.384 61.283 0.101 RESID 161 (F): CB 39.650 39.650 39.155 0.495 RESID 161 (F): H 8.835 8.835 7.885 0.950 RESID 162 (V): N 119.378 119.378 119.403 -0.025 RESID 162 (V): HA 3.034 3.034 3.149 -0.115 RESID 162 (V): C 179.125 179.125 177.459 1.666 RESID 162 (V): CA 66.924 66.924 66.510 0.414 RESID 162 (V): CB 31.415 31.415 31.249 0.166 RESID 162 (V): H 8.474 8.474 7.670 0.804 RESID 163 (R): N 119.505 119.505 120.009 -0.504 RESID 163 (R): HA 3.974 3.974 3.863 0.111 RESID 163 (R): C 178.602 178.602 178.100 0.502 RESID 163 (R): CA 59.250 59.250 58.966 0.284 RESID 163 (R): CB 29.451 29.451 29.768 -0.317 RESID 163 (R): H 7.513 7.513 7.839 -0.326 RESID 164 (M): N 119.076 119.076 119.827 -0.751 RESID 164 (M): HA 4.015 4.015 4.126 -0.111 RESID 164 (M): C 177.036 177.036 177.927 -0.891 RESID 164 (M): CA 58.674 58.674 57.931 0.743 RESID 164 (M): CB 32.734 32.734 32.224 0.510 RESID 164 (M): H 7.735 7.735 7.971 -0.236 RESID 165 (M): N 114.128 114.128 117.590 -3.462 RESID 165 (M): HA 4.418 4.418 4.077 0.341 RESID 165 (M): C 176.607 176.607 178.304 -1.697 RESID 165 (M): CA 54.799 54.799 58.199 -3.400 RESID 165 (M): CB 32.119 32.119 32.742 -0.623 RESID 165 (M): H 7.482 7.482 7.536 -0.054 RESID 166 (S): N 114.238 114.238 113.997 0.241 RESID 166 (S): HA 4.590 4.590 4.222 0.368 RESID 166 (S): C 173.167 173.167 174.955 -1.788 RESID 166 (S): CA 58.521 58.521 60.361 -1.840 RESID 166 (S): CB 64.174 64.174 63.950 0.224 RESID 166 (S): H 7.530 7.530 7.873 -0.343 N HA C CA CB H RESID 100 (G): 5.870 ----- -0.942 0.336 ----- 0.470 RESID 101 (V): -1.656 0.160 0.119 1.029 0.058 0.052 RESID 102 (K): 1.258 -0.019 0.062 0.002 0.401 -0.132 RESID 103 (E): 1.378 0.076 1.113 1.071 -0.342 0.295 RESID 104 (L): 1.620 -0.225 0.309 1.036 -0.002 0.965 RESID 105 (R): -0.354 -0.023 0.467 -0.294 -0.631 0.153 RESID 106 (D): 1.157 -0.031 0.801 0.275 -0.461 -0.175 RESID 107 (A): 0.752 -0.037 -0.916 0.098 -0.565 0.428 RESID 108 (F): -0.722 -0.323 -0.244 0.605 0.358 0.323 RESID 109 (R): -1.974 0.176 0.462 0.255 0.614 -0.139 RESID 110 (E): -0.695 -0.027 0.006 -0.561 0.236 -0.119 RESID 111 (F): 1.688 0.301 -0.468 -2.584 0.199 0.242 RESID 112 (D): -0.518 -0.179 0.686 -1.793 0.856 -0.029 RESID 113 (T): 2.280 0.073 0.762 -0.486 -0.224 -0.408 RESID 114 (N): -2.862 0.355 -0.090 -2.175 -1.153 0.156 RESID 115 (G): 1.383 ----- -0.004 1.777 ----- -0.706 RESID 116 (D): -0.602 0.090 -0.305 -1.028 0.240 -0.262 RESID 117 (G): 6.281 ----- -0.384 0.531 ----- 1.703 RESID 118 (E): -0.508 0.095 -0.361 -0.307 0.769 -0.182 RESID 119 (I): 3.993 0.486 0.188 -1.028 -0.779 1.279 RESID 120 (S): 2.714 0.053 -0.410 -0.591 0.689 0.573 RESID 121 (T): 0.384 -0.286 ----- 1.125 -0.715 0.079 RESID 122 (S): ----- -0.137 0.708 1.695 -0.359 ----- RESID 123 (E): 2.019 0.048 2.078 0.490 0.445 -0.906 RESID 124 (L): 3.033 -0.154 -0.959 0.210 -0.324 1.450 RESID 125 (R): 0.011 -0.266 -0.488 0.437 0.424 0.678 RESID 126 (E): -1.873 0.097 0.050 -0.273 0.178 -0.087 RESID 127 (A): -1.597 -0.016 0.927 -0.069 -0.828 0.411 RESID 128 (M): -3.570 0.224 0.010 -1.775 -0.706 -0.310 RESID 129 (R): 2.045 -0.275 ----- 0.158 -0.303 0.353 RESID 130 (K): ----- 0.047 -0.071 0.626 0.727 ----- RESID 131 (L): -0.958 0.214 1.696 1.028 0.847 -0.115 RESID 132 (L): 0.201 0.500 0.680 -0.299 3.450 0.774 RESID 133 (G): 1.026 ----- ----- 0.432 ----- -0.376 RESID 135 (Q): ----- 0.182 -1.445 -2.302 0.392 ----- RESID 136 (V): 3.795 -0.086 0.763 1.441 3.138 -0.067 RESID 137 (G): 1.406 ----- ----- -0.980 ----- 0.843 RESID 141 (I): ----- -0.038 -0.099 1.412 -0.527 ----- RESID 142 (E): 0.825 -0.053 0.559 0.344 0.466 -0.614 RESID 143 (E): -1.796 -0.181 -0.152 0.758 -0.283 0.094 RESID 144 (I): -1.520 0.066 0.226 -0.018 0.321 -0.194 RESID 145 (I): -3.469 0.081 0.338 -0.470 -0.604 0.210 RESID 146 (R): -1.257 0.166 0.165 -0.330 0.324 -0.127 RESID 147 (D): -0.425 0.111 -1.064 -0.876 1.026 -0.030 RESID 148 (V): -4.050 0.160 -0.789 -1.359 0.187 0.319 RESID 149 (D): -2.005 0.164 0.840 -0.708 -0.092 -0.924 RESID 150 (L): 6.753 -0.178 1.122 1.664 1.585 -0.448 RESID 151 (N): -5.073 0.062 1.026 -1.172 -1.710 0.009 RESID 152 (G): -0.123 ----- 0.758 1.588 ----- -0.166 RESID 153 (D): 0.141 -0.047 0.644 -0.253 -1.354 -0.301 RESID 154 (G): 2.287 ----- 0.159 0.409 ----- 1.382 RESID 155 (R): -0.845 0.121 0.418 -0.909 -1.024 -0.188 RESID 156 (V): 0.830 0.336 0.579 0.293 -0.839 1.255 RESID 157 (D): -0.189 0.202 -0.967 -0.676 -0.371 0.278 RESID 158 (F): -2.083 0.223 -0.382 1.376 -0.277 0.043 RESID 159 (E): -1.202 -0.041 1.810 0.115 0.099 -0.569 RESID 160 (E): 1.647 0.012 0.873 -0.025 0.446 0.058 RESID 161 (F): 2.292 -0.059 -0.462 0.101 0.495 0.950 RESID 162 (V): -0.025 -0.115 1.666 0.414 0.166 0.804 RESID 163 (R): -0.504 0.111 0.502 0.284 -0.317 -0.326 RESID 164 (M): -0.751 -0.111 -0.891 0.743 0.510 -0.236 RESID 165 (M): -3.462 0.341 -1.697 -3.400 -0.623 -0.054 RESID 166 (S): 0.241 0.368 -1.788 -1.840 0.224 -0.343 DATA CS_STAT_INFO N RMS: 2.353 ppm Count: 60 Average Difference: -0.220 +/- 2.363 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 71 Average Difference: -0.099 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 60 Average Difference: -0.138 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 64 Average Difference: 0.092 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 57 Average Difference: -0.080 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 60 Average Difference: -0.134 +/- 0.568 ppm