For BMRB entry 25288: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.857 -0.359 RESID 119 (S): CA 58.552 58.552 58.973 -0.421 RESID 119 (S): CB 64.262 64.262 63.722 0.540 RESID 120 (R): N 122.938 122.938 123.022 -0.084 RESID 120 (R): HA 4.250 4.250 4.521 -0.271 RESID 120 (R): CA 56.516 56.516 55.429 1.087 RESID 120 (R): CB 30.959 30.959 31.980 -1.021 RESID 120 (R): H 8.444 8.444 8.416 0.028 RESID 121 (Q): N 122.309 122.309 120.856 1.453 RESID 121 (Q): HA 4.250 4.250 4.513 -0.263 RESID 121 (Q): CA 56.222 56.222 55.350 0.872 RESID 121 (Q): CB 29.382 29.382 29.310 0.072 RESID 121 (Q): H 8.400 8.400 8.545 -0.145 RESID 122 (I): N 122.804 122.804 126.719 -3.915 RESID 122 (I): HA 4.067 4.067 4.313 -0.246 RESID 122 (I): CA 61.266 61.266 60.970 0.296 RESID 122 (I): CB 38.646 38.646 38.201 0.445 RESID 122 (I): H 8.131 8.131 8.583 -0.452 RESID 123 (V): N 123.773 123.773 125.451 -1.678 RESID 123 (V): HA 4.045 4.045 4.261 -0.216 RESID 123 (V): CA 62.321 62.321 61.583 0.738 RESID 123 (V): CB 32.993 32.993 33.700 -0.707 RESID 123 (V): H 8.087 8.087 8.179 -0.092 RESID 124 (D): N 124.000 124.000 126.578 -2.578 RESID 124 (D): HA 4.521 4.521 4.819 -0.298 RESID 124 (D): CA 54.446 54.446 53.760 0.686 RESID 124 (D): CB 41.477 41.477 42.521 -1.044 RESID 124 (D): H 8.202 8.202 8.466 -0.264 RESID 125 (A): N 123.995 123.995 125.623 -1.628 RESID 125 (A): HA 4.211 4.211 4.144 0.067 RESID 125 (A): CA 53.047 53.047 53.340 -0.293 RESID 125 (A): CB 19.371 19.371 19.169 0.202 RESID 125 (A): H 8.166 8.166 8.410 -0.244 RESID 126 (Q): N 118.018 118.018 118.214 -0.196 RESID 126 (Q): HA 4.251 4.251 4.194 0.057 RESID 126 (Q): CA 55.763 55.763 55.902 -0.139 RESID 126 (Q): CB 29.465 29.465 29.607 -0.142 RESID 126 (Q): H 8.230 8.230 8.161 0.069 RESID 127 (A): N 125.931 125.931 124.724 1.207 RESID 127 (A): HA 4.366 4.366 4.571 -0.205 RESID 127 (A): CA 52.164 52.164 51.459 0.705 RESID 127 (A): CB 19.211 19.211 18.732 0.479 RESID 127 (A): H 8.186 8.186 8.505 -0.319 RESID 128 (V): N 119.197 119.197 111.302 7.895 RESID 128 (V): HA 4.513 4.513 4.453 0.060 RESID 128 (V): CA 60.004 60.004 58.569 1.435 RESID 128 (V): CB 35.031 35.031 35.113 -0.082 RESID 128 (V): H 8.088 8.088 7.116 0.972 RESID 129 (C): N 124.743 124.743 120.200 4.543 RESID 129 (C): HA 3.808 3.808 4.308 -0.500 RESID 129 (C): CA 59.537 59.537 60.593 -1.056 RESID 129 (C): CB 31.356 31.356 27.630 3.726 RESID 129 (C): H 9.322 9.322 8.920 0.402 RESID 130 (T): HA 4.032 4.032 4.129 -0.097 RESID 130 (T): CA 66.242 66.242 65.008 1.234 RESID 130 (T): CB 70.094 70.094 68.999 1.095 RESID 131 (R): N 121.745 121.745 119.508 2.237 RESID 131 (R): HA 4.227 4.227 4.430 -0.203 RESID 131 (R): CA 58.744 58.744 57.826 0.918 RESID 131 (R): CB 30.557 30.557 31.358 -0.801 RESID 131 (R): H 8.561 8.561 8.011 0.550 RESID 132 (C): N 118.014 118.014 117.429 0.585 RESID 132 (C): HA 4.878 4.878 4.416 0.462 RESID 132 (C): CA 59.151 59.151 59.938 -0.787 RESID 132 (C): CB 33.078 33.078 26.954 6.124 RESID 132 (C): H 8.109 8.109 8.192 -0.083 RESID 133 (K): N 116.830 116.830 118.514 -1.684 RESID 133 (K): HA 4.120 4.120 4.092 0.028 RESID 133 (K): CA 58.598 58.598 57.901 0.697 RESID 133 (K): CB 29.610 29.610 30.462 -0.852 RESID 133 (K): H 7.904 7.904 8.209 -0.305 RESID 134 (E): N 120.535 120.535 116.424 4.111 RESID 134 (E): HA 4.487 4.487 4.381 0.106 RESID 134 (E): CA 56.698 56.698 55.479 1.219 RESID 134 (E): CB 30.348 30.348 30.754 -0.406 RESID 134 (E): H 8.310 8.310 7.518 0.792 RESID 135 (S): N 115.563 115.563 113.582 1.981 RESID 135 (S): HA 4.174 4.174 4.091 0.083 RESID 135 (S): CA 60.751 60.751 59.033 1.718 RESID 135 (S): CB 63.244 63.244 62.100 1.144 RESID 135 (S): H 8.742 8.742 8.723 0.019 RESID 136 (A): N 123.998 123.998 121.476 2.522 RESID 136 (A): HA 3.859 3.859 4.596 -0.737 RESID 136 (A): CA 52.204 52.204 51.425 0.779 RESID 136 (A): CB 21.431 21.431 22.844 -1.413 RESID 136 (A): H 8.009 8.009 7.743 0.266 RESID 137 (D): N 117.156 117.156 121.767 -4.611 RESID 137 (D): HA 4.852 4.852 4.987 -0.135 RESID 137 (D): CA 55.423 55.423 54.061 1.362 RESID 137 (D): CB 47.153 47.153 43.117 4.035 RESID 137 (D): H 8.253 8.253 8.938 -0.685 RESID 138 (F): N 118.473 118.473 119.191 -0.718 RESID 138 (F): HA 4.984 4.984 5.069 -0.085 RESID 138 (F): CA 57.474 57.474 57.141 0.333 RESID 138 (F): CB 45.110 45.110 43.351 1.759 RESID 138 (F): H 8.610 8.610 7.529 1.081 RESID 139 (W): N 121.148 121.148 122.141 -0.993 RESID 139 (W): HA 5.339 5.339 5.495 -0.156 RESID 139 (W): CA 55.393 55.393 55.274 0.119 RESID 139 (W): CB 33.204 33.204 31.931 1.273 RESID 139 (W): H 9.011 9.011 8.282 0.729 RESID 140 (C): N 126.463 126.463 124.290 2.173 RESID 140 (C): HA 4.641 4.641 4.379 0.262 RESID 140 (C): CA 58.317 58.317 61.141 -2.824 RESID 140 (C): CB 30.183 30.183 27.262 2.921 RESID 140 (C): H 7.967 7.967 8.761 -0.794 RESID 141 (F): N 127.283 127.283 128.068 -0.785 RESID 141 (F): HA 4.030 4.030 4.550 -0.520 RESID 141 (F): CA 61.167 61.167 61.392 -0.225 RESID 141 (F): CB 39.627 39.627 39.597 0.030 RESID 141 (F): H 8.607 8.607 8.618 -0.011 RESID 142 (E): N 121.245 121.245 118.954 2.291 RESID 142 (E): HA 4.026 4.026 4.248 -0.222 RESID 142 (E): CA 59.668 59.668 59.293 0.375 RESID 142 (E): CB 29.434 29.434 30.364 -0.930 RESID 142 (E): H 8.435 8.435 8.838 -0.404 RESID 143 (C): N 121.811 121.811 115.644 6.167 RESID 143 (C): HA 4.100 4.100 4.549 -0.449 RESID 143 (C): CA 62.538 62.538 59.550 2.987 RESID 143 (C): CB 30.090 30.090 27.304 2.786 RESID 143 (C): H 9.099 9.099 8.597 0.502 RESID 144 (E): N 115.924 115.924 116.558 -0.634 RESID 144 (E): CA 57.164 57.164 57.724 -0.560 RESID 144 (E): CB 26.836 26.836 26.771 0.065 RESID 144 (E): H 7.440 7.440 8.382 -0.942 RESID 145 (Q): N 113.001 113.001 116.707 -3.706 RESID 145 (Q): HA 4.600 4.600 4.603 -0.003 RESID 145 (Q): CA 54.491 54.491 54.401 0.090 RESID 145 (Q): CB 33.422 33.422 32.717 0.705 RESID 145 (Q): H 6.085 6.085 7.623 -1.538 RESID 146 (L): N 123.312 123.312 122.433 0.879 RESID 146 (L): HA 5.237 5.237 4.869 0.368 RESID 146 (L): CA 53.900 53.900 55.057 -1.157 RESID 146 (L): CB 44.522 44.522 43.048 1.474 RESID 146 (L): H 8.170 8.170 8.604 -0.434 RESID 147 (L): N 121.220 121.220 121.758 -0.538 RESID 147 (L): CA 53.817 53.817 53.529 0.288 RESID 147 (L): CB 48.428 48.428 46.477 1.952 RESID 147 (L): H 9.056 9.056 8.473 0.583 RESID 148 (C): N 122.181 122.181 117.321 4.860 RESID 148 (C): HA 5.192 5.192 5.174 0.018 RESID 148 (C): CA 58.887 58.887 56.103 2.784 RESID 148 (C): CB 32.246 32.246 29.925 2.321 RESID 148 (C): H 9.563 9.563 8.383 1.180 RESID 149 (A): N 122.470 122.470 123.236 -0.766 RESID 149 (A): HA 4.367 4.367 4.071 0.296 RESID 149 (A): CA 56.620 56.620 56.018 0.602 RESID 149 (A): CB 18.723 18.723 18.477 0.246 RESID 149 (A): H 9.755 9.755 8.625 1.130 RESID 150 (K): N 119.603 119.603 116.202 3.401 RESID 150 (K): HA 4.246 4.246 4.220 0.026 RESID 150 (K): CA 60.067 60.067 58.864 1.203 RESID 150 (K): CB 32.762 32.762 32.332 0.430 RESID 150 (K): H 8.164 8.164 8.199 -0.035 RESID 151 (C): N 126.412 126.412 119.342 7.070 RESID 151 (C): HA 4.066 4.066 4.662 -0.596 RESID 151 (C): CA 65.420 65.420 61.686 3.734 RESID 151 (C): CB 30.383 30.383 27.289 3.094 RESID 151 (C): H 9.488 9.488 8.077 1.411 RESID 152 (F): N 121.071 121.071 121.986 -0.915 RESID 152 (F): HA 4.041 4.041 4.114 -0.073 RESID 152 (F): CA 61.474 61.474 60.605 0.869 RESID 152 (F): CB 39.555 39.555 38.704 0.851 RESID 152 (F): H 9.542 9.542 9.263 0.279 RESID 153 (E): N 119.668 119.668 119.341 0.327 RESID 153 (E): HA 3.715 3.715 3.536 0.179 RESID 153 (E): CA 59.933 59.933 59.732 0.201 RESID 153 (E): CB 29.487 29.487 29.196 0.291 RESID 153 (E): H 7.981 7.981 7.923 0.058 RESID 154 (A): N 120.177 120.177 121.272 -1.095 RESID 154 (A): HA 3.874 3.874 4.126 -0.252 RESID 154 (A): CA 55.226 55.226 54.954 0.272 RESID 154 (A): CB 18.061 18.061 18.290 -0.229 RESID 154 (A): H 7.137 7.137 7.806 -0.669 RESID 155 (H): N 119.388 119.388 119.203 0.185 RESID 155 (H): HA 4.043 4.043 4.331 -0.288 RESID 155 (H): CA 59.924 59.924 59.976 -0.052 RESID 155 (H): CB 28.555 28.555 29.922 -1.367 RESID 155 (H): H 8.279 8.279 8.856 -0.577 RESID 156 (Q): N 114.980 114.980 118.406 -3.426 RESID 156 (Q): HA 3.819 3.819 4.180 -0.361 RESID 156 (Q): CA 56.820 56.820 58.836 -2.016 RESID 156 (Q): CB 29.605 29.605 28.454 1.151 RESID 156 (Q): H 8.104 8.104 8.047 0.057 RESID 157 (W): N 118.736 118.736 118.782 -0.046 RESID 157 (W): HA 4.054 4.054 4.399 -0.345 RESID 157 (W): CA 59.578 59.578 59.578 0.000 RESID 157 (W): CB 28.962 28.962 29.865 -0.903 RESID 157 (W): H 7.349 7.349 7.620 -0.271 RESID 158 (F): N 113.516 113.516 118.643 -5.127 RESID 158 (F): HA 4.286 4.286 4.400 -0.114 RESID 158 (F): CA 60.789 60.789 60.300 0.489 RESID 158 (F): CB 40.921 40.921 39.889 1.032 RESID 158 (F): H 7.455 7.455 7.957 -0.502 RESID 159 (L): N 118.805 118.805 113.571 5.234 RESID 159 (L): HA 4.181 4.181 4.698 -0.517 RESID 159 (L): CA 53.838 53.838 53.825 0.014 RESID 159 (L): CB 44.243 44.243 44.096 0.147 RESID 159 (L): H 7.833 7.833 7.894 -0.061 RESID 160 (K): N 120.854 120.854 118.995 1.859 RESID 160 (K): HA 4.242 4.242 4.549 -0.307 RESID 160 (K): CA 55.141 55.141 55.703 -0.562 RESID 160 (K): CB 31.192 31.192 32.713 -1.521 RESID 160 (K): H 7.997 7.997 8.171 -0.174 RESID 161 (H): N 122.514 122.514 122.379 0.135 RESID 161 (H): HA 5.115 5.115 4.792 0.323 RESID 161 (H): CA 52.378 52.378 55.725 -3.348 RESID 161 (H): CB 38.129 38.129 33.415 4.714 RESID 161 (H): H 8.289 8.289 8.569 -0.280 RESID 162 (E): N 123.113 123.113 125.238 -2.125 RESID 162 (E): HA 4.571 4.571 4.619 -0.048 RESID 162 (E): CA 56.528 56.528 55.740 0.788 RESID 162 (E): CB 30.271 30.271 30.621 -0.350 RESID 162 (E): H 9.324 9.324 8.973 0.351 RESID 163 (A): N 126.233 126.233 127.269 -1.036 RESID 163 (A): HA 5.172 5.172 4.781 0.391 RESID 163 (A): CA 51.676 51.676 50.754 0.922 RESID 163 (A): CB 23.038 23.038 22.281 0.757 RESID 163 (A): H 8.335 8.335 8.529 -0.194 RESID 164 (R): N 118.539 118.539 117.985 0.554 RESID 164 (R): HA 5.307 5.307 4.794 0.513 RESID 164 (R): CA 53.204 53.204 51.815 1.389 RESID 164 (R): CB 32.570 32.570 30.998 1.572 RESID 164 (R): H 8.960 8.960 7.502 1.458 RESID 165 (P): HA 4.421 4.421 2.981 1.440 RESID 165 (P): CA 62.259 62.259 62.040 0.219 RESID 165 (P): CB 32.121 32.121 31.926 0.195 RESID 166 (L): N 121.733 121.733 122.574 -0.841 RESID 166 (L): HA 4.018 4.018 4.204 -0.186 RESID 166 (L): CA 55.981 55.981 56.284 -0.303 RESID 166 (L): CB 41.888 41.888 41.791 0.097 RESID 166 (L): H 7.720 7.720 8.172 -0.452 RESID 167 (A): N 122.477 122.477 121.079 1.398 RESID 167 (A): HA 4.332 4.332 4.147 0.185 RESID 167 (A): CA 52.185 52.185 52.685 -0.500 RESID 167 (A): CB 19.634 19.634 19.437 0.197 RESID 167 (A): H 7.988 7.988 7.853 0.135 N HA C CA CB H RESID 120 (R): -0.084 -0.271 ----- 1.087 -1.021 0.028 RESID 121 (Q): 1.453 -0.263 ----- 0.872 0.072 -0.145 RESID 122 (I): -3.915 -0.246 ----- 0.296 0.445 -0.452 RESID 123 (V): -1.678 -0.216 ----- 0.738 -0.707 -0.092 RESID 124 (D): -2.578 -0.298 ----- 0.686 -1.044 -0.264 RESID 125 (A): -1.628 0.067 ----- -0.293 0.202 -0.244 RESID 126 (Q): -0.196 0.057 ----- -0.139 -0.142 0.069 RESID 127 (A): 1.207 -0.205 ----- 0.705 0.479 -0.319 RESID 128 (V): 7.895 0.060 ----- 1.435 -0.082 0.972 RESID 129 (C): 4.543 -0.500 ----- -1.056 3.726 0.402 RESID 130 (T): ----- -0.097 ----- 1.234 1.095 ----- RESID 131 (R): 2.237 -0.203 ----- 0.918 -0.801 0.550 RESID 132 (C): 0.585 0.462 ----- -0.787 6.124 -0.083 RESID 133 (K): -1.684 0.028 ----- 0.697 -0.852 -0.305 RESID 134 (E): 4.111 0.106 ----- 1.219 -0.406 0.792 RESID 135 (S): 1.981 0.083 ----- 1.718 1.144 0.019 RESID 136 (A): 2.522 -0.737 ----- 0.779 -1.413 0.266 RESID 137 (D): -4.611 -0.135 ----- 1.362 4.035 -0.685 RESID 138 (F): -0.718 -0.085 ----- 0.333 1.759 1.081 RESID 139 (W): -0.993 -0.156 ----- 0.119 1.273 0.729 RESID 140 (C): 2.173 0.262 ----- -2.824 2.921 -0.794 RESID 141 (F): -0.785 -0.520 ----- -0.225 0.030 -0.011 RESID 142 (E): 2.291 -0.222 ----- 0.375 -0.930 -0.404 RESID 143 (C): 6.167 -0.449 ----- 2.987 2.786 0.502 RESID 144 (E): -0.634 ----- ----- -0.560 0.065 -0.942 RESID 145 (Q): -3.706 -0.003 ----- 0.090 0.705 -1.538 RESID 146 (L): 0.879 0.368 ----- -1.157 1.474 -0.434 RESID 147 (L): -0.538 ----- ----- 0.288 1.952 0.583 RESID 148 (C): 4.860 0.018 ----- 2.784 2.321 1.180 RESID 149 (A): -0.766 0.296 ----- 0.602 0.246 1.130 RESID 150 (K): 3.401 0.026 ----- 1.203 0.430 -0.035 RESID 151 (C): 7.070 -0.596 ----- 3.734 3.094 1.411 RESID 152 (F): -0.915 -0.073 ----- 0.869 0.851 0.279 RESID 153 (E): 0.327 0.179 ----- 0.201 0.291 0.058 RESID 154 (A): -1.095 -0.252 ----- 0.272 -0.229 -0.669 RESID 155 (H): 0.185 -0.288 ----- -0.052 -1.367 -0.577 RESID 156 (Q): -3.426 -0.361 ----- -2.016 1.151 0.057 RESID 157 (W): -0.046 -0.345 ----- 0.000 -0.903 -0.271 RESID 158 (F): -5.127 -0.114 ----- 0.489 1.032 -0.502 RESID 159 (L): 5.234 -0.517 ----- 0.014 0.147 -0.061 RESID 160 (K): 1.859 -0.307 ----- -0.562 -1.521 -0.174 RESID 161 (H): 0.135 0.323 ----- -3.348 4.714 -0.280 RESID 162 (E): -2.125 -0.048 ----- 0.788 -0.350 0.351 RESID 163 (A): -1.036 0.391 ----- 0.922 0.757 -0.194 RESID 164 (R): 0.554 0.513 ----- 1.389 1.572 1.458 RESID 165 (P): ----- 1.440 ----- 0.219 0.195 ----- RESID 166 (L): -0.841 -0.186 ----- -0.303 0.097 -0.452 RESID 167 (A): 1.398 0.185 ----- -0.500 0.197 0.135 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 46 Average Difference: -0.520 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 47 Average Difference: 0.068 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 49 Average Difference: -0.351 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.775 ppm Count: 49 Average Difference: -0.738 +/- 1.631 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 46 Average Difference: -0.046 +/- 0.633 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.730 -0.232 RESID 119 (S): CA 58.552 58.552 58.680 -0.128 RESID 119 (S): CB 64.262 64.262 63.749 0.513 RESID 120 (R): N 122.938 122.938 125.947 -3.009 RESID 120 (R): HA 4.250 4.250 4.597 -0.347 RESID 120 (R): CA 56.516 56.516 56.680 -0.164 RESID 120 (R): CB 30.959 30.959 30.695 0.265 RESID 120 (R): H 8.444 8.444 8.779 -0.335 RESID 121 (Q): N 122.309 122.309 118.450 3.859 RESID 121 (Q): HA 4.250 4.250 4.514 -0.264 RESID 121 (Q): CA 56.222 56.222 56.172 0.050 RESID 121 (Q): CB 29.382 29.382 30.109 -0.727 RESID 121 (Q): H 8.400 8.400 8.150 0.250 RESID 122 (I): N 122.804 122.804 116.513 6.291 RESID 122 (I): HA 4.067 4.067 4.435 -0.368 RESID 122 (I): CA 61.266 61.266 59.722 1.544 RESID 122 (I): CB 38.646 38.646 39.685 -1.039 RESID 122 (I): H 8.131 8.131 7.609 0.522 RESID 123 (V): N 123.773 123.773 122.501 1.272 RESID 123 (V): HA 4.045 4.045 4.305 -0.260 RESID 123 (V): CA 62.321 62.321 61.342 0.979 RESID 123 (V): CB 32.993 32.993 32.394 0.599 RESID 123 (V): H 8.087 8.087 8.344 -0.257 RESID 124 (D): N 124.000 124.000 125.208 -1.208 RESID 124 (D): HA 4.521 4.521 4.358 0.163 RESID 124 (D): CA 54.446 54.446 54.841 -0.395 RESID 124 (D): CB 41.477 41.477 40.344 1.133 RESID 124 (D): H 8.202 8.202 8.493 -0.291 RESID 125 (A): N 123.995 123.995 124.145 -0.150 RESID 125 (A): HA 4.211 4.211 4.284 -0.073 RESID 125 (A): CA 53.047 53.047 52.361 0.686 RESID 125 (A): CB 19.371 19.371 19.146 0.225 RESID 125 (A): H 8.166 8.166 8.260 -0.094 RESID 126 (Q): N 118.018 118.018 118.436 -0.418 RESID 126 (Q): HA 4.251 4.251 4.316 -0.065 RESID 126 (Q): CA 55.763 55.763 55.342 0.421 RESID 126 (Q): CB 29.465 29.465 29.962 -0.497 RESID 126 (Q): H 8.230 8.230 7.686 0.544 RESID 127 (A): N 125.931 125.931 123.305 2.626 RESID 127 (A): HA 4.366 4.366 4.431 -0.065 RESID 127 (A): CA 52.164 52.164 51.478 0.686 RESID 127 (A): CB 19.211 19.211 18.537 0.674 RESID 127 (A): H 8.186 8.186 8.361 -0.175 RESID 128 (V): N 119.197 119.197 112.375 6.822 RESID 128 (V): HA 4.513 4.513 4.469 0.044 RESID 128 (V): CA 60.004 60.004 58.977 1.027 RESID 128 (V): CB 35.031 35.031 34.185 0.846 RESID 128 (V): H 8.088 8.088 7.435 0.653 RESID 129 (C): N 124.743 124.743 120.046 4.697 RESID 129 (C): HA 3.808 3.808 4.291 -0.483 RESID 129 (C): CA 59.537 59.537 60.714 -1.177 RESID 129 (C): CB 31.356 31.356 28.682 2.674 RESID 129 (C): H 9.322 9.322 8.783 0.539 RESID 130 (T): HA 4.032 4.032 4.307 -0.275 RESID 130 (T): CA 66.242 66.242 65.309 0.933 RESID 130 (T): CB 70.094 70.094 69.064 1.030 RESID 131 (R): N 121.745 121.745 120.288 1.457 RESID 131 (R): HA 4.227 4.227 4.413 -0.186 RESID 131 (R): CA 58.744 58.744 57.482 1.262 RESID 131 (R): CB 30.557 30.557 30.233 0.324 RESID 131 (R): H 8.561 8.561 8.368 0.193 RESID 132 (C): N 118.014 118.014 117.415 0.599 RESID 132 (C): HA 4.878 4.878 4.464 0.414 RESID 132 (C): CA 59.151 59.151 59.705 -0.554 RESID 132 (C): CB 33.078 33.078 27.863 5.215 RESID 132 (C): H 8.109 8.109 7.838 0.271 RESID 133 (K): N 116.830 116.830 117.051 -0.221 RESID 133 (K): HA 4.120 4.120 4.057 0.063 RESID 133 (K): CA 58.598 58.598 57.699 0.899 RESID 133 (K): CB 29.610 29.610 30.829 -1.219 RESID 133 (K): H 7.904 7.904 8.263 -0.359 RESID 134 (E): N 120.535 120.535 114.865 5.670 RESID 134 (E): HA 4.487 4.487 4.378 0.109 RESID 134 (E): CA 56.698 56.698 55.625 1.073 RESID 134 (E): CB 30.348 30.348 30.448 -0.100 RESID 134 (E): H 8.310 8.310 7.619 0.691 RESID 135 (S): N 115.563 115.563 113.994 1.569 RESID 135 (S): HA 4.174 4.174 4.083 0.091 RESID 135 (S): CA 60.751 60.751 59.202 1.549 RESID 135 (S): CB 63.244 63.244 62.316 0.929 RESID 135 (S): H 8.742 8.742 8.821 -0.079 RESID 136 (A): N 123.998 123.998 119.797 4.201 RESID 136 (A): HA 3.859 3.859 4.566 -0.707 RESID 136 (A): CA 52.204 52.204 51.522 0.682 RESID 136 (A): CB 21.431 21.431 23.026 -1.595 RESID 136 (A): H 8.009 8.009 7.737 0.272 RESID 137 (D): N 117.156 117.156 122.012 -4.856 RESID 137 (D): HA 4.852 4.852 4.945 -0.093 RESID 137 (D): CA 55.423 55.423 53.684 1.740 RESID 137 (D): CB 47.153 47.153 42.662 4.491 RESID 137 (D): H 8.253 8.253 8.935 -0.682 RESID 138 (F): N 118.473 118.473 118.768 -0.295 RESID 138 (F): HA 4.984 4.984 4.809 0.175 RESID 138 (F): CA 57.474 57.474 57.317 0.157 RESID 138 (F): CB 45.110 45.110 42.764 2.345 RESID 138 (F): H 8.610 8.610 7.416 1.194 RESID 139 (W): N 121.148 121.148 122.889 -1.741 RESID 139 (W): HA 5.339 5.339 5.408 -0.069 RESID 139 (W): CA 55.393 55.393 55.480 -0.087 RESID 139 (W): CB 33.204 33.204 32.329 0.875 RESID 139 (W): H 9.011 9.011 8.475 0.536 RESID 140 (C): N 126.463 126.463 123.601 2.862 RESID 140 (C): HA 4.641 4.641 4.743 -0.102 RESID 140 (C): CA 58.317 58.317 60.555 -2.238 RESID 140 (C): CB 30.183 30.183 26.670 3.513 RESID 140 (C): H 7.967 7.967 8.827 -0.860 RESID 141 (F): N 127.283 127.283 127.655 -0.372 RESID 141 (F): HA 4.030 4.030 4.549 -0.519 RESID 141 (F): CA 61.167 61.167 60.676 0.491 RESID 141 (F): CB 39.627 39.627 39.351 0.276 RESID 141 (F): H 8.607 8.607 8.686 -0.079 RESID 142 (E): N 121.245 121.245 119.220 2.025 RESID 142 (E): HA 4.026 4.026 3.870 0.156 RESID 142 (E): CA 59.668 59.668 58.975 0.693 RESID 142 (E): CB 29.434 29.434 29.911 -0.477 RESID 142 (E): H 8.435 8.435 8.706 -0.271 RESID 143 (C): N 121.811 121.811 115.700 6.111 RESID 143 (C): HA 4.100 4.100 4.570 -0.470 RESID 143 (C): CA 62.538 62.538 58.991 3.547 RESID 143 (C): CB 30.090 30.090 27.023 3.067 RESID 143 (C): H 9.099 9.099 8.407 0.692 RESID 144 (E): N 115.924 115.924 117.332 -1.408 RESID 144 (E): CA 57.164 57.164 57.798 -0.634 RESID 144 (E): CB 26.836 26.836 26.985 -0.149 RESID 144 (E): H 7.440 7.440 8.375 -0.935 RESID 145 (Q): N 113.001 113.001 116.172 -3.171 RESID 145 (Q): HA 4.600 4.600 4.637 -0.037 RESID 145 (Q): CA 54.491 54.491 54.737 -0.246 RESID 145 (Q): CB 33.422 33.422 33.286 0.136 RESID 145 (Q): H 6.085 6.085 7.657 -1.572 RESID 146 (L): N 123.312 123.312 120.912 2.400 RESID 146 (L): HA 5.237 5.237 4.758 0.479 RESID 146 (L): CA 53.900 53.900 54.661 -0.761 RESID 146 (L): CB 44.522 44.522 43.645 0.877 RESID 146 (L): H 8.170 8.170 8.581 -0.411 RESID 147 (L): N 121.220 121.220 120.957 0.263 RESID 147 (L): CA 53.817 53.817 53.369 0.448 RESID 147 (L): CB 48.428 48.428 46.369 2.059 RESID 147 (L): H 9.056 9.056 8.456 0.600 RESID 148 (C): N 122.181 122.181 118.261 3.920 RESID 148 (C): HA 5.192 5.192 4.954 0.238 RESID 148 (C): CA 58.887 58.887 56.610 2.277 RESID 148 (C): CB 32.246 32.246 29.589 2.657 RESID 148 (C): H 9.563 9.563 8.464 1.099 RESID 149 (A): N 122.470 122.470 123.263 -0.793 RESID 149 (A): HA 4.367 4.367 4.113 0.254 RESID 149 (A): CA 56.620 56.620 56.190 0.430 RESID 149 (A): CB 18.723 18.723 18.574 0.149 RESID 149 (A): H 9.755 9.755 8.646 1.109 RESID 150 (K): N 119.603 119.603 117.107 2.496 RESID 150 (K): HA 4.246 4.246 4.282 -0.036 RESID 150 (K): CA 60.067 60.067 58.706 1.361 RESID 150 (K): CB 32.762 32.762 32.238 0.524 RESID 150 (K): H 8.164 8.164 8.268 -0.104 RESID 151 (C): N 126.412 126.412 119.269 7.143 RESID 151 (C): HA 4.066 4.066 4.654 -0.588 RESID 151 (C): CA 65.420 65.420 61.556 3.864 RESID 151 (C): CB 30.383 30.383 27.192 3.191 RESID 151 (C): H 9.488 9.488 8.134 1.354 RESID 152 (F): N 121.071 121.071 121.890 -0.819 RESID 152 (F): HA 4.041 4.041 4.174 -0.133 RESID 152 (F): CA 61.474 61.474 60.763 0.711 RESID 152 (F): CB 39.555 39.555 38.976 0.579 RESID 152 (F): H 9.542 9.542 9.308 0.234 RESID 153 (E): N 119.668 119.668 119.738 -0.070 RESID 153 (E): HA 3.715 3.715 3.860 -0.145 RESID 153 (E): CA 59.933 59.933 59.409 0.524 RESID 153 (E): CB 29.487 29.487 29.343 0.144 RESID 153 (E): H 7.981 7.981 8.005 -0.024 RESID 154 (A): N 120.177 120.177 121.349 -1.172 RESID 154 (A): HA 3.874 3.874 4.078 -0.204 RESID 154 (A): CA 55.226 55.226 54.923 0.303 RESID 154 (A): CB 18.061 18.061 18.319 -0.258 RESID 154 (A): H 7.137 7.137 7.777 -0.640 RESID 155 (H): N 119.388 119.388 119.011 0.377 RESID 155 (H): HA 4.043 4.043 4.409 -0.366 RESID 155 (H): CA 59.924 59.924 59.361 0.563 RESID 155 (H): CB 28.555 28.555 29.760 -1.205 RESID 155 (H): H 8.279 8.279 8.459 -0.180 RESID 156 (Q): N 114.980 114.980 118.243 -3.263 RESID 156 (Q): HA 3.819 3.819 3.899 -0.080 RESID 156 (Q): CA 56.820 56.820 58.790 -1.970 RESID 156 (Q): CB 29.605 29.605 28.332 1.273 RESID 156 (Q): H 8.104 8.104 7.773 0.331 RESID 157 (W): N 118.736 118.736 118.686 0.050 RESID 157 (W): HA 4.054 4.054 4.489 -0.435 RESID 157 (W): CA 59.578 59.578 58.547 1.030 RESID 157 (W): CB 28.962 28.962 29.726 -0.764 RESID 157 (W): H 7.349 7.349 7.588 -0.239 RESID 158 (F): N 113.516 113.516 117.609 -4.093 RESID 158 (F): HA 4.286 4.286 4.308 -0.022 RESID 158 (F): CA 60.789 60.789 60.965 -0.176 RESID 158 (F): CB 40.921 40.921 39.839 1.082 RESID 158 (F): H 7.455 7.455 7.945 -0.490 RESID 159 (L): N 118.805 118.805 112.284 6.521 RESID 159 (L): HA 4.181 4.181 4.690 -0.509 RESID 159 (L): CA 53.838 53.838 53.451 0.387 RESID 159 (L): CB 44.243 44.243 43.510 0.733 RESID 159 (L): H 7.833 7.833 8.041 -0.208 RESID 160 (K): N 120.854 120.854 119.694 1.160 RESID 160 (K): HA 4.242 4.242 4.423 -0.181 RESID 160 (K): CA 55.141 55.141 56.104 -0.963 RESID 160 (K): CB 31.192 31.192 32.248 -1.056 RESID 160 (K): H 7.997 7.997 8.369 -0.372 RESID 161 (H): N 122.514 122.514 122.979 -0.465 RESID 161 (H): HA 5.115 5.115 4.699 0.416 RESID 161 (H): CA 52.378 52.378 55.029 -2.651 RESID 161 (H): CB 38.129 38.129 32.905 5.224 RESID 161 (H): H 8.289 8.289 8.401 -0.112 RESID 162 (E): N 123.113 123.113 120.791 2.322 RESID 162 (E): HA 4.571 4.571 4.733 -0.162 RESID 162 (E): CA 56.528 56.528 55.797 0.731 RESID 162 (E): CB 30.271 30.271 32.392 -2.121 RESID 162 (E): H 9.324 9.324 8.857 0.467 RESID 163 (A): N 126.233 126.233 124.332 1.901 RESID 163 (A): HA 5.172 5.172 4.555 0.617 RESID 163 (A): CA 51.676 51.676 51.668 0.008 RESID 163 (A): CB 23.038 23.038 22.201 0.837 RESID 163 (A): H 8.335 8.335 8.397 -0.062 RESID 164 (R): N 118.539 118.539 119.759 -1.220 RESID 164 (R): HA 5.307 5.307 4.807 0.500 RESID 164 (R): CA 53.204 53.204 51.886 1.317 RESID 164 (R): CB 32.570 32.570 30.097 2.473 RESID 164 (R): H 8.960 8.960 7.657 1.303 RESID 165 (P): HA 4.421 4.421 3.469 0.952 RESID 165 (P): CA 62.259 62.259 62.345 -0.086 RESID 165 (P): CB 32.121 32.121 32.219 -0.099 RESID 166 (L): N 121.733 121.733 122.627 -0.894 RESID 166 (L): HA 4.018 4.018 4.143 -0.125 RESID 166 (L): CA 55.981 55.981 55.991 -0.010 RESID 166 (L): CB 41.888 41.888 41.733 0.155 RESID 166 (L): H 7.720 7.720 7.607 0.113 RESID 167 (A): N 122.477 122.477 120.750 1.727 RESID 167 (A): HA 4.332 4.332 4.135 0.197 RESID 167 (A): CA 52.185 52.185 52.292 -0.107 RESID 167 (A): CB 19.634 19.634 19.069 0.565 RESID 167 (A): H 7.988 7.988 7.518 0.470 N HA C CA CB H RESID 120 (R): -3.009 -0.347 ----- -0.164 0.265 -0.335 RESID 121 (Q): 3.859 -0.264 ----- 0.050 -0.727 0.250 RESID 122 (I): 6.291 -0.368 ----- 1.544 -1.039 0.522 RESID 123 (V): 1.272 -0.260 ----- 0.979 0.599 -0.257 RESID 124 (D): -1.208 0.163 ----- -0.395 1.133 -0.291 RESID 125 (A): -0.150 -0.073 ----- 0.686 0.225 -0.094 RESID 126 (Q): -0.418 -0.065 ----- 0.421 -0.497 0.544 RESID 127 (A): 2.626 -0.065 ----- 0.686 0.674 -0.175 RESID 128 (V): 6.822 0.044 ----- 1.027 0.846 0.653 RESID 129 (C): 4.697 -0.483 ----- -1.177 2.674 0.539 RESID 130 (T): ----- -0.275 ----- 0.933 1.030 ----- RESID 131 (R): 1.457 -0.186 ----- 1.262 0.324 0.193 RESID 132 (C): 0.599 0.414 ----- -0.554 5.215 0.271 RESID 133 (K): -0.221 0.063 ----- 0.899 -1.219 -0.359 RESID 134 (E): 5.670 0.109 ----- 1.073 -0.100 0.691 RESID 135 (S): 1.569 0.091 ----- 1.549 0.929 -0.079 RESID 136 (A): 4.201 -0.707 ----- 0.682 -1.595 0.272 RESID 137 (D): -4.856 -0.093 ----- 1.740 4.491 -0.682 RESID 138 (F): -0.295 0.175 ----- 0.157 2.345 1.194 RESID 139 (W): -1.741 -0.069 ----- -0.087 0.875 0.536 RESID 140 (C): 2.862 -0.102 ----- -2.238 3.513 -0.860 RESID 141 (F): -0.372 -0.519 ----- 0.491 0.276 -0.079 RESID 142 (E): 2.025 0.156 ----- 0.693 -0.477 -0.271 RESID 143 (C): 6.111 -0.470 ----- 3.547 3.067 0.692 RESID 144 (E): -1.408 ----- ----- -0.634 -0.149 -0.935 RESID 145 (Q): -3.171 -0.037 ----- -0.246 0.136 -1.572 RESID 146 (L): 2.400 0.479 ----- -0.761 0.877 -0.411 RESID 147 (L): 0.263 ----- ----- 0.448 2.059 0.600 RESID 148 (C): 3.920 0.238 ----- 2.277 2.657 1.099 RESID 149 (A): -0.793 0.254 ----- 0.430 0.149 1.109 RESID 150 (K): 2.496 -0.036 ----- 1.361 0.524 -0.104 RESID 151 (C): 7.143 -0.588 ----- 3.864 3.191 1.354 RESID 152 (F): -0.819 -0.133 ----- 0.711 0.579 0.234 RESID 153 (E): -0.070 -0.145 ----- 0.524 0.144 -0.024 RESID 154 (A): -1.172 -0.204 ----- 0.303 -0.258 -0.640 RESID 155 (H): 0.377 -0.366 ----- 0.563 -1.205 -0.180 RESID 156 (Q): -3.263 -0.080 ----- -1.970 1.273 0.331 RESID 157 (W): 0.050 -0.435 ----- 1.030 -0.764 -0.239 RESID 158 (F): -4.093 -0.022 ----- -0.176 1.082 -0.490 RESID 159 (L): 6.521 -0.509 ----- 0.387 0.733 -0.208 RESID 160 (K): 1.160 -0.181 ----- -0.963 -1.056 -0.372 RESID 161 (H): -0.465 0.416 ----- -2.651 5.224 -0.112 RESID 162 (E): 2.322 -0.162 ----- 0.731 -2.121 0.467 RESID 163 (A): 1.901 0.617 ----- 0.008 0.837 -0.062 RESID 164 (R): -1.220 0.500 ----- 1.317 2.473 1.303 RESID 165 (P): ----- 0.952 ----- -0.086 -0.099 ----- RESID 166 (L): -0.894 -0.125 ----- -0.010 0.155 0.113 RESID 167 (A): 1.727 0.197 ----- -0.107 0.565 0.470 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 46 Average Difference: -1.102 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 47 Average Difference: 0.058 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 49 Average Difference: -0.409 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.821 ppm Count: 49 Average Difference: -0.823 +/- 1.641 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 46 Average Difference: -0.100 +/- 0.612 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.779 -0.281 RESID 119 (S): CA 58.552 58.552 58.233 0.320 RESID 119 (S): CB 64.262 64.262 63.893 0.369 RESID 120 (R): N 122.938 122.938 125.420 -2.482 RESID 120 (R): HA 4.250 4.250 4.497 -0.247 RESID 120 (R): CA 56.516 56.516 56.126 0.390 RESID 120 (R): CB 30.959 30.959 30.859 0.100 RESID 120 (R): H 8.444 8.444 8.570 -0.126 RESID 121 (Q): N 122.309 122.309 120.988 1.321 RESID 121 (Q): HA 4.250 4.250 4.268 -0.018 RESID 121 (Q): CA 56.222 56.222 57.106 -0.884 RESID 121 (Q): CB 29.382 29.382 29.203 0.179 RESID 121 (Q): H 8.400 8.400 8.427 -0.027 RESID 122 (I): N 122.804 122.804 116.014 6.790 RESID 122 (I): HA 4.067 4.067 4.135 -0.068 RESID 122 (I): CA 61.266 61.266 61.350 -0.084 RESID 122 (I): CB 38.646 38.646 38.407 0.239 RESID 122 (I): H 8.131 8.131 7.371 0.760 RESID 123 (V): N 123.773 123.773 121.602 2.171 RESID 123 (V): HA 4.045 4.045 4.382 -0.337 RESID 123 (V): CA 62.321 62.321 61.450 0.870 RESID 123 (V): CB 32.993 32.993 33.918 -0.925 RESID 123 (V): H 8.087 8.087 7.812 0.275 RESID 124 (D): N 124.000 124.000 121.032 2.968 RESID 124 (D): HA 4.521 4.521 4.354 0.167 RESID 124 (D): CA 54.446 54.446 54.547 -0.101 RESID 124 (D): CB 41.477 41.477 40.983 0.494 RESID 124 (D): H 8.202 8.202 8.584 -0.382 RESID 125 (A): N 123.995 123.995 126.006 -2.011 RESID 125 (A): HA 4.211 4.211 4.257 -0.046 RESID 125 (A): CA 53.047 53.047 52.612 0.435 RESID 125 (A): CB 19.371 19.371 19.219 0.152 RESID 125 (A): H 8.166 8.166 8.046 0.120 RESID 126 (Q): N 118.018 118.018 118.324 -0.306 RESID 126 (Q): HA 4.251 4.251 4.413 -0.162 RESID 126 (Q): CA 55.763 55.763 54.924 0.839 RESID 126 (Q): CB 29.465 29.465 31.589 -2.124 RESID 126 (Q): H 8.230 8.230 7.716 0.514 RESID 127 (A): N 125.931 125.931 129.336 -3.405 RESID 127 (A): HA 4.366 4.366 4.376 -0.010 RESID 127 (A): CA 52.164 52.164 51.489 0.676 RESID 127 (A): CB 19.211 19.211 17.657 1.554 RESID 127 (A): H 8.186 8.186 8.753 -0.567 RESID 128 (V): N 119.197 119.197 112.556 6.641 RESID 128 (V): HA 4.513 4.513 4.523 -0.010 RESID 128 (V): CA 60.004 60.004 59.310 0.694 RESID 128 (V): CB 35.031 35.031 34.616 0.415 RESID 128 (V): H 8.088 8.088 7.364 0.724 RESID 129 (C): N 124.743 124.743 120.054 4.689 RESID 129 (C): HA 3.808 3.808 4.261 -0.453 RESID 129 (C): CA 59.537 59.537 60.737 -1.200 RESID 129 (C): CB 31.356 31.356 28.422 2.934 RESID 129 (C): H 9.322 9.322 8.903 0.419 RESID 130 (T): HA 4.032 4.032 4.152 -0.120 RESID 130 (T): CA 66.242 66.242 64.802 1.440 RESID 130 (T): CB 70.094 70.094 68.711 1.383 RESID 131 (R): N 121.745 121.745 120.280 1.465 RESID 131 (R): HA 4.227 4.227 4.382 -0.155 RESID 131 (R): CA 58.744 58.744 58.203 0.541 RESID 131 (R): CB 30.557 30.557 31.023 -0.466 RESID 131 (R): H 8.561 8.561 8.156 0.405 RESID 132 (C): N 118.014 118.014 117.592 0.422 RESID 132 (C): HA 4.878 4.878 4.435 0.443 RESID 132 (C): CA 59.151 59.151 59.630 -0.479 RESID 132 (C): CB 33.078 33.078 27.266 5.812 RESID 132 (C): H 8.109 8.109 8.140 -0.031 RESID 133 (K): N 116.830 116.830 118.633 -1.803 RESID 133 (K): HA 4.120 4.120 4.128 -0.009 RESID 133 (K): CA 58.598 58.598 57.800 0.798 RESID 133 (K): CB 29.610 29.610 30.475 -0.865 RESID 133 (K): H 7.904 7.904 8.130 -0.226 RESID 134 (E): N 120.535 120.535 114.518 6.017 RESID 134 (E): HA 4.487 4.487 4.380 0.107 RESID 134 (E): CA 56.698 56.698 55.363 1.335 RESID 134 (E): CB 30.348 30.348 30.312 0.036 RESID 134 (E): H 8.310 8.310 7.560 0.750 RESID 135 (S): N 115.563 115.563 113.520 2.043 RESID 135 (S): HA 4.174 4.174 4.099 0.075 RESID 135 (S): CA 60.751 60.751 59.163 1.588 RESID 135 (S): CB 63.244 63.244 61.781 1.463 RESID 135 (S): H 8.742 8.742 8.836 -0.094 RESID 136 (A): N 123.998 123.998 118.938 5.060 RESID 136 (A): HA 3.859 3.859 4.574 -0.715 RESID 136 (A): CA 52.204 52.204 51.572 0.632 RESID 136 (A): CB 21.431 21.431 22.862 -1.431 RESID 136 (A): H 8.009 8.009 7.729 0.280 RESID 137 (D): N 117.156 117.156 122.525 -5.369 RESID 137 (D): HA 4.852 4.852 5.005 -0.153 RESID 137 (D): CA 55.423 55.423 53.904 1.519 RESID 137 (D): CB 47.153 47.153 42.905 4.248 RESID 137 (D): H 8.253 8.253 9.030 -0.777 RESID 138 (F): N 118.473 118.473 119.216 -0.743 RESID 138 (F): HA 4.984 4.984 5.117 -0.133 RESID 138 (F): CA 57.474 57.474 57.020 0.454 RESID 138 (F): CB 45.110 45.110 43.476 1.634 RESID 138 (F): H 8.610 8.610 7.570 1.040 RESID 139 (W): N 121.148 121.148 122.491 -1.343 RESID 139 (W): HA 5.339 5.339 5.495 -0.156 RESID 139 (W): CA 55.393 55.393 55.265 0.128 RESID 139 (W): CB 33.204 33.204 32.013 1.191 RESID 139 (W): H 9.011 9.011 8.498 0.513 RESID 140 (C): N 126.463 126.463 124.906 1.557 RESID 140 (C): HA 4.641 4.641 4.388 0.253 RESID 140 (C): CA 58.317 58.317 60.906 -2.589 RESID 140 (C): CB 30.183 30.183 27.052 3.131 RESID 140 (C): H 7.967 7.967 8.794 -0.827 RESID 141 (F): N 127.283 127.283 127.006 0.277 RESID 141 (F): HA 4.030 4.030 4.542 -0.512 RESID 141 (F): CA 61.167 61.167 60.866 0.301 RESID 141 (F): CB 39.627 39.627 39.482 0.145 RESID 141 (F): H 8.607 8.607 8.633 -0.026 RESID 142 (E): N 121.245 121.245 119.577 1.668 RESID 142 (E): HA 4.026 4.026 3.515 0.511 RESID 142 (E): CA 59.668 59.668 59.034 0.634 RESID 142 (E): CB 29.434 29.434 30.070 -0.635 RESID 142 (E): H 8.435 8.435 8.462 -0.027 RESID 143 (C): N 121.811 121.811 115.545 6.266 RESID 143 (C): HA 4.100 4.100 4.517 -0.417 RESID 143 (C): CA 62.538 62.538 59.629 2.909 RESID 143 (C): CB 30.090 30.090 27.191 2.899 RESID 143 (C): H 9.099 9.099 8.744 0.355 RESID 144 (E): N 115.924 115.924 116.566 -0.642 RESID 144 (E): CA 57.164 57.164 57.778 -0.614 RESID 144 (E): CB 26.836 26.836 27.061 -0.225 RESID 144 (E): H 7.440 7.440 8.315 -0.875 RESID 145 (Q): N 113.001 113.001 113.429 -0.428 RESID 145 (Q): HA 4.600 4.600 4.673 -0.073 RESID 145 (Q): CA 54.491 54.491 53.531 0.960 RESID 145 (Q): CB 33.422 33.422 32.053 1.369 RESID 145 (Q): H 6.085 6.085 7.555 -1.470 RESID 146 (L): N 123.312 123.312 121.372 1.940 RESID 146 (L): HA 5.237 5.237 5.244 -0.007 RESID 146 (L): CA 53.900 53.900 54.354 -0.454 RESID 146 (L): CB 44.522 44.522 43.944 0.578 RESID 146 (L): H 8.170 8.170 8.625 -0.455 RESID 147 (L): N 121.220 121.220 119.642 1.578 RESID 147 (L): CA 53.817 53.817 53.103 0.714 RESID 147 (L): CB 48.428 48.428 46.090 2.338 RESID 147 (L): H 9.056 9.056 8.332 0.724 RESID 148 (C): N 122.181 122.181 118.052 4.129 RESID 148 (C): HA 5.192 5.192 5.010 0.182 RESID 148 (C): CA 58.887 58.887 56.882 2.005 RESID 148 (C): CB 32.246 32.246 29.328 2.918 RESID 148 (C): H 9.563 9.563 8.404 1.159 RESID 149 (A): N 122.470 122.470 123.090 -0.620 RESID 149 (A): HA 4.367 4.367 4.051 0.316 RESID 149 (A): CA 56.620 56.620 56.039 0.581 RESID 149 (A): CB 18.723 18.723 18.462 0.261 RESID 149 (A): H 9.755 9.755 8.731 1.024 RESID 150 (K): N 119.603 119.603 116.479 3.124 RESID 150 (K): HA 4.246 4.246 4.144 0.102 RESID 150 (K): CA 60.067 60.067 59.013 1.054 RESID 150 (K): CB 32.762 32.762 32.387 0.375 RESID 150 (K): H 8.164 8.164 8.256 -0.092 RESID 151 (C): N 126.412 126.412 119.072 7.340 RESID 151 (C): HA 4.066 4.066 4.570 -0.504 RESID 151 (C): CA 65.420 65.420 61.537 3.883 RESID 151 (C): CB 30.383 30.383 26.965 3.418 RESID 151 (C): H 9.488 9.488 7.946 1.542 RESID 152 (F): N 121.071 121.071 121.707 -0.636 RESID 152 (F): HA 4.041 4.041 4.089 -0.048 RESID 152 (F): CA 61.474 61.474 59.569 1.905 RESID 152 (F): CB 39.555 39.555 38.613 0.942 RESID 152 (F): H 9.542 9.542 9.295 0.247 RESID 153 (E): N 119.668 119.668 118.944 0.724 RESID 153 (E): HA 3.715 3.715 3.640 0.075 RESID 153 (E): CA 59.933 59.933 59.655 0.278 RESID 153 (E): CB 29.487 29.487 29.365 0.122 RESID 153 (E): H 7.981 7.981 7.780 0.201 RESID 154 (A): N 120.177 120.177 121.045 -0.868 RESID 154 (A): HA 3.874 3.874 4.126 -0.252 RESID 154 (A): CA 55.226 55.226 55.059 0.167 RESID 154 (A): CB 18.061 18.061 18.172 -0.111 RESID 154 (A): H 7.137 7.137 7.757 -0.620 RESID 155 (H): N 119.388 119.388 118.850 0.538 RESID 155 (H): HA 4.043 4.043 4.329 -0.286 RESID 155 (H): CA 59.924 59.924 60.581 -0.657 RESID 155 (H): CB 28.555 28.555 30.097 -1.542 RESID 155 (H): H 8.279 8.279 8.179 0.100 RESID 156 (Q): N 114.980 114.980 118.401 -3.421 RESID 156 (Q): HA 3.819 3.819 4.365 -0.546 RESID 156 (Q): CA 56.820 56.820 58.161 -1.341 RESID 156 (Q): CB 29.605 29.605 28.848 0.757 RESID 156 (Q): H 8.104 8.104 7.905 0.199 RESID 157 (W): N 118.736 118.736 120.188 -1.452 RESID 157 (W): HA 4.054 4.054 4.541 -0.487 RESID 157 (W): CA 59.578 59.578 59.627 -0.049 RESID 157 (W): CB 28.962 28.962 30.468 -1.506 RESID 157 (W): H 7.349 7.349 8.409 -1.060 RESID 158 (F): N 113.516 113.516 120.140 -6.624 RESID 158 (F): HA 4.286 4.286 4.425 -0.139 RESID 158 (F): CA 60.789 60.789 60.701 0.088 RESID 158 (F): CB 40.921 40.921 40.116 0.805 RESID 158 (F): H 7.455 7.455 8.297 -0.842 RESID 159 (L): N 118.805 118.805 113.135 5.670 RESID 159 (L): HA 4.181 4.181 4.751 -0.570 RESID 159 (L): CA 53.838 53.838 53.295 0.543 RESID 159 (L): CB 44.243 44.243 44.611 -0.367 RESID 159 (L): H 7.833 7.833 7.874 -0.041 RESID 160 (K): N 120.854 120.854 118.314 2.540 RESID 160 (K): HA 4.242 4.242 4.594 -0.352 RESID 160 (K): CA 55.141 55.141 55.572 -0.431 RESID 160 (K): CB 31.192 31.192 32.992 -1.800 RESID 160 (K): H 7.997 7.997 8.210 -0.213 RESID 161 (H): N 122.514 122.514 122.947 -0.433 RESID 161 (H): HA 5.115 5.115 4.840 0.275 RESID 161 (H): CA 52.378 52.378 55.767 -3.389 RESID 161 (H): CB 38.129 38.129 33.826 4.303 RESID 161 (H): H 8.289 8.289 8.669 -0.380 RESID 162 (E): N 123.113 123.113 124.422 -1.309 RESID 162 (E): HA 4.571 4.571 4.554 0.017 RESID 162 (E): CA 56.528 56.528 56.082 0.446 RESID 162 (E): CB 30.271 30.271 30.412 -0.141 RESID 162 (E): H 9.324 9.324 8.738 0.586 RESID 163 (A): N 126.233 126.233 127.071 -0.838 RESID 163 (A): HA 5.172 5.172 4.821 0.351 RESID 163 (A): CA 51.676 51.676 50.606 1.070 RESID 163 (A): CB 23.038 23.038 22.070 0.968 RESID 163 (A): H 8.335 8.335 8.515 -0.180 RESID 164 (R): N 118.539 118.539 118.008 0.531 RESID 164 (R): HA 5.307 5.307 4.834 0.473 RESID 164 (R): CA 53.204 53.204 52.058 1.146 RESID 164 (R): CB 32.570 32.570 31.610 0.960 RESID 164 (R): H 8.960 8.960 7.723 1.237 RESID 165 (P): HA 4.421 4.421 3.023 1.398 RESID 165 (P): CA 62.259 62.259 62.200 0.059 RESID 165 (P): CB 32.121 32.121 32.034 0.087 RESID 166 (L): N 121.733 121.733 122.432 -0.699 RESID 166 (L): HA 4.018 4.018 4.156 -0.138 RESID 166 (L): CA 55.981 55.981 56.165 -0.184 RESID 166 (L): CB 41.888 41.888 41.655 0.233 RESID 166 (L): H 7.720 7.720 8.187 -0.467 RESID 167 (A): N 122.477 122.477 120.797 1.680 RESID 167 (A): HA 4.332 4.332 4.256 0.076 RESID 167 (A): CA 52.185 52.185 51.843 0.342 RESID 167 (A): CB 19.634 19.634 19.372 0.262 RESID 167 (A): H 7.988 7.988 7.524 0.464 N HA C CA CB H RESID 120 (R): -2.482 -0.247 ----- 0.390 0.100 -0.126 RESID 121 (Q): 1.321 -0.018 ----- -0.884 0.179 -0.027 RESID 122 (I): 6.790 -0.068 ----- -0.084 0.239 0.760 RESID 123 (V): 2.171 -0.337 ----- 0.870 -0.925 0.275 RESID 124 (D): 2.968 0.167 ----- -0.101 0.494 -0.382 RESID 125 (A): -2.011 -0.046 ----- 0.435 0.152 0.120 RESID 126 (Q): -0.306 -0.162 ----- 0.839 -2.124 0.514 RESID 127 (A): -3.405 -0.010 ----- 0.676 1.554 -0.567 RESID 128 (V): 6.641 -0.010 ----- 0.694 0.415 0.724 RESID 129 (C): 4.689 -0.453 ----- -1.200 2.934 0.419 RESID 130 (T): ----- -0.120 ----- 1.440 1.383 ----- RESID 131 (R): 1.465 -0.155 ----- 0.541 -0.466 0.405 RESID 132 (C): 0.422 0.443 ----- -0.479 5.812 -0.031 RESID 133 (K): -1.803 -0.009 ----- 0.798 -0.865 -0.226 RESID 134 (E): 6.017 0.107 ----- 1.335 0.036 0.750 RESID 135 (S): 2.043 0.075 ----- 1.588 1.463 -0.094 RESID 136 (A): 5.060 -0.715 ----- 0.632 -1.431 0.280 RESID 137 (D): -5.369 -0.153 ----- 1.519 4.248 -0.777 RESID 138 (F): -0.743 -0.133 ----- 0.454 1.634 1.040 RESID 139 (W): -1.343 -0.156 ----- 0.128 1.191 0.513 RESID 140 (C): 1.557 0.253 ----- -2.589 3.131 -0.827 RESID 141 (F): 0.277 -0.512 ----- 0.301 0.145 -0.026 RESID 142 (E): 1.668 0.511 ----- 0.634 -0.635 -0.027 RESID 143 (C): 6.266 -0.417 ----- 2.909 2.899 0.355 RESID 144 (E): -0.642 ----- ----- -0.614 -0.225 -0.875 RESID 145 (Q): -0.428 -0.073 ----- 0.960 1.369 -1.470 RESID 146 (L): 1.940 -0.007 ----- -0.454 0.578 -0.455 RESID 147 (L): 1.578 ----- ----- 0.714 2.338 0.724 RESID 148 (C): 4.129 0.182 ----- 2.005 2.918 1.159 RESID 149 (A): -0.620 0.316 ----- 0.581 0.261 1.024 RESID 150 (K): 3.124 0.102 ----- 1.054 0.375 -0.092 RESID 151 (C): 7.340 -0.504 ----- 3.883 3.418 1.542 RESID 152 (F): -0.636 -0.048 ----- 1.905 0.942 0.247 RESID 153 (E): 0.724 0.075 ----- 0.278 0.122 0.201 RESID 154 (A): -0.868 -0.252 ----- 0.167 -0.111 -0.620 RESID 155 (H): 0.538 -0.286 ----- -0.657 -1.542 0.100 RESID 156 (Q): -3.421 -0.546 ----- -1.341 0.757 0.199 RESID 157 (W): -1.452 -0.487 ----- -0.049 -1.506 -1.060 RESID 158 (F): -6.624 -0.139 ----- 0.088 0.805 -0.842 RESID 159 (L): 5.670 -0.570 ----- 0.543 -0.367 -0.041 RESID 160 (K): 2.540 -0.352 ----- -0.431 -1.800 -0.213 RESID 161 (H): -0.433 0.275 ----- -3.389 4.303 -0.380 RESID 162 (E): -1.309 0.017 ----- 0.446 -0.141 0.586 RESID 163 (A): -0.838 0.351 ----- 1.070 0.968 -0.180 RESID 164 (R): 0.531 0.473 ----- 1.146 0.960 1.237 RESID 165 (P): ----- 1.398 ----- 0.059 0.087 ----- RESID 166 (L): -0.699 -0.138 ----- -0.184 0.233 -0.467 RESID 167 (A): 1.680 0.076 ----- 0.342 0.262 0.464 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 46 Average Difference: -0.950 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 47 Average Difference: 0.055 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 49 Average Difference: -0.394 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.793 ppm Count: 49 Average Difference: -0.754 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 46 Average Difference: -0.083 +/- 0.646 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.848 -0.350 RESID 119 (S): CA 58.552 58.552 57.589 0.963 RESID 119 (S): CB 64.262 64.262 64.245 0.017 RESID 120 (R): N 122.938 122.938 119.986 2.952 RESID 120 (R): HA 4.250 4.250 4.068 0.182 RESID 120 (R): CA 56.516 56.516 57.464 -0.948 RESID 120 (R): CB 30.959 30.959 30.133 0.826 RESID 120 (R): H 8.444 8.444 8.237 0.207 RESID 121 (Q): N 122.309 122.309 119.436 2.873 RESID 121 (Q): HA 4.250 4.250 4.432 -0.182 RESID 121 (Q): CA 56.222 56.222 56.151 0.071 RESID 121 (Q): CB 29.382 29.382 29.091 0.291 RESID 121 (Q): H 8.400 8.400 8.362 0.038 RESID 122 (I): N 122.804 122.804 126.075 -3.271 RESID 122 (I): HA 4.067 4.067 4.316 -0.249 RESID 122 (I): CA 61.266 61.266 60.317 0.949 RESID 122 (I): CB 38.646 38.646 35.452 3.194 RESID 122 (I): H 8.131 8.131 8.729 -0.598 RESID 123 (V): N 123.773 123.773 126.651 -2.878 RESID 123 (V): HA 4.045 4.045 4.332 -0.287 RESID 123 (V): CA 62.321 62.321 61.736 0.584 RESID 123 (V): CB 32.993 32.993 32.371 0.622 RESID 123 (V): H 8.087 8.087 7.827 0.260 RESID 124 (D): N 124.000 124.000 126.046 -2.046 RESID 124 (D): HA 4.521 4.521 4.817 -0.296 RESID 124 (D): CA 54.446 54.446 53.870 0.576 RESID 124 (D): CB 41.477 41.477 42.806 -1.329 RESID 124 (D): H 8.202 8.202 8.531 -0.329 RESID 125 (A): N 123.995 123.995 124.423 -0.428 RESID 125 (A): HA 4.211 4.211 4.282 -0.070 RESID 125 (A): CA 53.047 53.047 52.460 0.587 RESID 125 (A): CB 19.371 19.371 19.948 -0.577 RESID 125 (A): H 8.166 8.166 8.228 -0.062 RESID 126 (Q): N 118.018 118.018 120.810 -2.792 RESID 126 (Q): HA 4.251 4.251 4.093 0.158 RESID 126 (Q): CA 55.763 55.763 56.222 -0.459 RESID 126 (Q): CB 29.465 29.465 28.260 1.205 RESID 126 (Q): H 8.230 8.230 8.289 -0.059 RESID 127 (A): N 125.931 125.931 130.040 -4.109 RESID 127 (A): HA 4.366 4.366 4.370 -0.004 RESID 127 (A): CA 52.164 52.164 51.953 0.211 RESID 127 (A): CB 19.211 19.211 17.601 1.610 RESID 127 (A): H 8.186 8.186 8.498 -0.312 RESID 128 (V): N 119.197 119.197 112.528 6.669 RESID 128 (V): HA 4.513 4.513 4.532 -0.019 RESID 128 (V): CA 60.004 60.004 58.934 1.070 RESID 128 (V): CB 35.031 35.031 34.915 0.116 RESID 128 (V): H 8.088 8.088 7.754 0.334 RESID 129 (C): N 124.743 124.743 119.814 4.929 RESID 129 (C): HA 3.808 3.808 4.362 -0.554 RESID 129 (C): CA 59.537 59.537 60.883 -1.346 RESID 129 (C): CB 31.356 31.356 28.423 2.933 RESID 129 (C): H 9.322 9.322 8.772 0.550 RESID 130 (T): HA 4.032 4.032 4.350 -0.318 RESID 130 (T): CA 66.242 66.242 64.096 2.147 RESID 130 (T): CB 70.094 70.094 68.693 1.401 RESID 131 (R): N 121.745 121.745 119.979 1.766 RESID 131 (R): HA 4.227 4.227 4.446 -0.219 RESID 131 (R): CA 58.744 58.744 57.725 1.019 RESID 131 (R): CB 30.557 30.557 31.721 -1.164 RESID 131 (R): H 8.561 8.561 7.985 0.576 RESID 132 (C): N 118.014 118.014 118.087 -0.073 RESID 132 (C): HA 4.878 4.878 4.466 0.412 RESID 132 (C): CA 59.151 59.151 59.450 -0.299 RESID 132 (C): CB 33.078 33.078 28.131 4.947 RESID 132 (C): H 8.109 8.109 7.949 0.160 RESID 133 (K): N 116.830 116.830 116.932 -0.102 RESID 133 (K): HA 4.120 4.120 4.071 0.049 RESID 133 (K): CA 58.598 58.598 57.772 0.826 RESID 133 (K): CB 29.610 29.610 30.805 -1.195 RESID 133 (K): H 7.904 7.904 8.074 -0.170 RESID 134 (E): N 120.535 120.535 116.882 3.653 RESID 134 (E): HA 4.487 4.487 4.356 0.131 RESID 134 (E): CA 56.698 56.698 55.605 1.093 RESID 134 (E): CB 30.348 30.348 30.772 -0.424 RESID 134 (E): H 8.310 8.310 7.512 0.798 RESID 135 (S): N 115.563 115.563 113.101 2.462 RESID 135 (S): HA 4.174 4.174 4.091 0.083 RESID 135 (S): CA 60.751 60.751 58.483 2.268 RESID 135 (S): CB 63.244 63.244 62.122 1.122 RESID 135 (S): H 8.742 8.742 8.681 0.061 RESID 136 (A): N 123.998 123.998 121.325 2.673 RESID 136 (A): HA 3.859 3.859 4.646 -0.787 RESID 136 (A): CA 52.204 52.204 51.623 0.581 RESID 136 (A): CB 21.431 21.431 22.784 -1.353 RESID 136 (A): H 8.009 8.009 7.632 0.377 RESID 137 (D): N 117.156 117.156 122.158 -5.002 RESID 137 (D): HA 4.852 4.852 4.956 -0.104 RESID 137 (D): CA 55.423 55.423 54.047 1.376 RESID 137 (D): CB 47.153 47.153 42.563 4.590 RESID 137 (D): H 8.253 8.253 9.039 -0.786 RESID 138 (F): N 118.473 118.473 118.147 0.326 RESID 138 (F): HA 4.984 4.984 4.892 0.092 RESID 138 (F): CA 57.474 57.474 57.258 0.216 RESID 138 (F): CB 45.110 45.110 43.344 1.766 RESID 138 (F): H 8.610 8.610 7.547 1.063 RESID 139 (W): N 121.148 121.148 123.038 -1.890 RESID 139 (W): HA 5.339 5.339 5.402 -0.063 RESID 139 (W): CA 55.393 55.393 55.488 -0.095 RESID 139 (W): CB 33.204 33.204 32.278 0.926 RESID 139 (W): H 9.011 9.011 8.750 0.261 RESID 140 (C): N 126.463 126.463 125.087 1.376 RESID 140 (C): HA 4.641 4.641 4.340 0.301 RESID 140 (C): CA 58.317 58.317 61.020 -2.704 RESID 140 (C): CB 30.183 30.183 26.856 3.327 RESID 140 (C): H 7.967 7.967 8.773 -0.806 RESID 141 (F): N 127.283 127.283 127.283 0.000 RESID 141 (F): HA 4.030 4.030 4.404 -0.374 RESID 141 (F): CA 61.167 61.167 61.197 -0.030 RESID 141 (F): CB 39.627 39.627 39.499 0.128 RESID 141 (F): H 8.607 8.607 8.310 0.297 RESID 142 (E): N 121.245 121.245 118.595 2.650 RESID 142 (E): HA 4.026 4.026 3.861 0.165 RESID 142 (E): CA 59.668 59.668 59.156 0.512 RESID 142 (E): CB 29.434 29.434 30.178 -0.744 RESID 142 (E): H 8.435 8.435 8.604 -0.169 RESID 143 (C): N 121.811 121.811 115.138 6.673 RESID 143 (C): HA 4.100 4.100 4.486 -0.386 RESID 143 (C): CA 62.538 62.538 59.599 2.939 RESID 143 (C): CB 30.090 30.090 27.505 2.585 RESID 143 (C): H 9.099 9.099 8.642 0.457 RESID 144 (E): N 115.924 115.924 116.570 -0.646 RESID 144 (E): CA 57.164 57.164 57.624 -0.460 RESID 144 (E): CB 26.836 26.836 26.412 0.424 RESID 144 (E): H 7.440 7.440 8.399 -0.959 RESID 145 (Q): N 113.001 113.001 114.177 -1.176 RESID 145 (Q): HA 4.600 4.600 4.671 -0.071 RESID 145 (Q): CA 54.491 54.491 53.639 0.852 RESID 145 (Q): CB 33.422 33.422 32.035 1.387 RESID 145 (Q): H 6.085 6.085 7.599 -1.514 RESID 146 (L): N 123.312 123.312 121.660 1.652 RESID 146 (L): HA 5.237 5.237 4.964 0.273 RESID 146 (L): CA 53.900 53.900 54.488 -0.588 RESID 146 (L): CB 44.522 44.522 43.967 0.555 RESID 146 (L): H 8.170 8.170 8.569 -0.399 RESID 147 (L): N 121.220 121.220 120.872 0.348 RESID 147 (L): CA 53.817 53.817 53.322 0.495 RESID 147 (L): CB 48.428 48.428 46.273 2.155 RESID 147 (L): H 9.056 9.056 8.323 0.733 RESID 148 (C): N 122.181 122.181 118.333 3.848 RESID 148 (C): HA 5.192 5.192 4.892 0.300 RESID 148 (C): CA 58.887 58.887 56.740 2.147 RESID 148 (C): CB 32.246 32.246 29.398 2.848 RESID 148 (C): H 9.563 9.563 8.460 1.103 RESID 149 (A): N 122.470 122.470 123.787 -1.317 RESID 149 (A): HA 4.367 4.367 4.062 0.305 RESID 149 (A): CA 56.620 56.620 56.062 0.558 RESID 149 (A): CB 18.723 18.723 18.493 0.230 RESID 149 (A): H 9.755 9.755 8.432 1.323 RESID 150 (K): N 119.603 119.603 115.889 3.714 RESID 150 (K): HA 4.246 4.246 4.206 0.040 RESID 150 (K): CA 60.067 60.067 58.714 1.353 RESID 150 (K): CB 32.762 32.762 32.236 0.526 RESID 150 (K): H 8.164 8.164 8.578 -0.414 RESID 151 (C): N 126.412 126.412 119.037 7.375 RESID 151 (C): HA 4.066 4.066 4.574 -0.508 RESID 151 (C): CA 65.420 65.420 61.444 3.976 RESID 151 (C): CB 30.383 30.383 27.244 3.139 RESID 151 (C): H 9.488 9.488 8.003 1.485 RESID 152 (F): N 121.071 121.071 122.066 -0.995 RESID 152 (F): HA 4.041 4.041 4.025 0.016 RESID 152 (F): CA 61.474 61.474 60.770 0.703 RESID 152 (F): CB 39.555 39.555 38.653 0.902 RESID 152 (F): H 9.542 9.542 9.214 0.328 RESID 153 (E): N 119.668 119.668 119.123 0.545 RESID 153 (E): HA 3.715 3.715 3.489 0.226 RESID 153 (E): CA 59.933 59.933 59.621 0.312 RESID 153 (E): CB 29.487 29.487 29.224 0.263 RESID 153 (E): H 7.981 7.981 7.899 0.082 RESID 154 (A): N 120.177 120.177 121.283 -1.106 RESID 154 (A): HA 3.874 3.874 4.170 -0.296 RESID 154 (A): CA 55.226 55.226 54.999 0.227 RESID 154 (A): CB 18.061 18.061 17.813 0.248 RESID 154 (A): H 7.137 7.137 7.767 -0.630 RESID 155 (H): N 119.388 119.388 119.026 0.362 RESID 155 (H): HA 4.043 4.043 4.175 -0.132 RESID 155 (H): CA 59.924 59.924 60.606 -0.682 RESID 155 (H): CB 28.555 28.555 29.910 -1.355 RESID 155 (H): H 8.279 8.279 8.514 -0.235 RESID 156 (Q): N 114.980 114.980 117.001 -2.021 RESID 156 (Q): HA 3.819 3.819 4.258 -0.439 RESID 156 (Q): CA 56.820 56.820 58.453 -1.633 RESID 156 (Q): CB 29.605 29.605 28.434 1.171 RESID 156 (Q): H 8.104 8.104 7.849 0.255 RESID 157 (W): N 118.736 118.736 120.472 -1.736 RESID 157 (W): HA 4.054 4.054 4.552 -0.498 RESID 157 (W): CA 59.578 59.578 58.242 1.336 RESID 157 (W): CB 28.962 28.962 29.916 -0.954 RESID 157 (W): H 7.349 7.349 8.031 -0.682 RESID 158 (F): N 113.516 113.516 116.251 -2.735 RESID 158 (F): HA 4.286 4.286 4.186 0.100 RESID 158 (F): CA 60.789 60.789 60.742 0.047 RESID 158 (F): CB 40.921 40.921 39.831 1.090 RESID 158 (F): H 7.455 7.455 8.485 -1.030 RESID 159 (L): N 118.805 118.805 113.519 5.286 RESID 159 (L): HA 4.181 4.181 4.749 -0.568 RESID 159 (L): CA 53.838 53.838 53.925 -0.087 RESID 159 (L): CB 44.243 44.243 43.536 0.707 RESID 159 (L): H 7.833 7.833 7.853 -0.020 RESID 160 (K): N 120.854 120.854 118.258 2.596 RESID 160 (K): HA 4.242 4.242 4.673 -0.431 RESID 160 (K): CA 55.141 55.141 55.553 -0.412 RESID 160 (K): CB 31.192 31.192 33.208 -2.016 RESID 160 (K): H 7.997 7.997 8.318 -0.321 RESID 161 (H): N 122.514 122.514 123.589 -1.075 RESID 161 (H): HA 5.115 5.115 4.841 0.274 RESID 161 (H): CA 52.378 52.378 55.625 -3.247 RESID 161 (H): CB 38.129 38.129 33.483 4.646 RESID 161 (H): H 8.289 8.289 8.779 -0.490 RESID 162 (E): N 123.113 123.113 125.716 -2.603 RESID 162 (E): HA 4.571 4.571 4.578 -0.007 RESID 162 (E): CA 56.528 56.528 55.958 0.570 RESID 162 (E): CB 30.271 30.271 30.050 0.221 RESID 162 (E): H 9.324 9.324 8.731 0.593 RESID 163 (A): N 126.233 126.233 126.934 -0.701 RESID 163 (A): HA 5.172 5.172 4.607 0.565 RESID 163 (A): CA 51.676 51.676 50.858 0.818 RESID 163 (A): CB 23.038 23.038 22.280 0.758 RESID 163 (A): H 8.335 8.335 8.357 -0.022 RESID 164 (R): N 118.539 118.539 117.757 0.782 RESID 164 (R): HA 5.307 5.307 4.843 0.464 RESID 164 (R): CA 53.204 53.204 52.047 1.157 RESID 164 (R): CB 32.570 32.570 31.219 1.351 RESID 164 (R): H 8.960 8.960 7.893 1.067 RESID 165 (P): HA 4.421 4.421 3.176 1.245 RESID 165 (P): CA 62.259 62.259 62.308 -0.049 RESID 165 (P): CB 32.121 32.121 32.069 0.052 RESID 166 (L): N 121.733 121.733 121.756 -0.023 RESID 166 (L): HA 4.018 4.018 4.200 -0.182 RESID 166 (L): CA 55.981 55.981 55.351 0.630 RESID 166 (L): CB 41.888 41.888 41.789 0.099 RESID 166 (L): H 7.720 7.720 7.840 -0.120 RESID 167 (A): N 122.477 122.477 121.188 1.289 RESID 167 (A): HA 4.332 4.332 4.119 0.213 RESID 167 (A): CA 52.185 52.185 51.995 0.190 RESID 167 (A): CB 19.634 19.634 19.273 0.361 RESID 167 (A): H 7.988 7.988 7.425 0.563 N HA C CA CB H RESID 120 (R): 2.952 0.182 ----- -0.948 0.826 0.207 RESID 121 (Q): 2.873 -0.182 ----- 0.071 0.291 0.038 RESID 122 (I): -3.271 -0.249 ----- 0.949 3.194 -0.598 RESID 123 (V): -2.878 -0.287 ----- 0.584 0.622 0.260 RESID 124 (D): -2.046 -0.296 ----- 0.576 -1.329 -0.329 RESID 125 (A): -0.428 -0.070 ----- 0.587 -0.577 -0.062 RESID 126 (Q): -2.792 0.158 ----- -0.459 1.205 -0.059 RESID 127 (A): -4.109 -0.004 ----- 0.211 1.610 -0.312 RESID 128 (V): 6.669 -0.019 ----- 1.070 0.116 0.334 RESID 129 (C): 4.929 -0.554 ----- -1.346 2.933 0.550 RESID 130 (T): ----- -0.318 ----- 2.147 1.401 ----- RESID 131 (R): 1.766 -0.219 ----- 1.019 -1.164 0.576 RESID 132 (C): -0.073 0.412 ----- -0.299 4.947 0.160 RESID 133 (K): -0.102 0.049 ----- 0.826 -1.195 -0.170 RESID 134 (E): 3.653 0.131 ----- 1.093 -0.424 0.798 RESID 135 (S): 2.462 0.083 ----- 2.268 1.122 0.061 RESID 136 (A): 2.673 -0.787 ----- 0.581 -1.353 0.377 RESID 137 (D): -5.002 -0.104 ----- 1.376 4.590 -0.786 RESID 138 (F): 0.326 0.092 ----- 0.216 1.766 1.063 RESID 139 (W): -1.890 -0.063 ----- -0.095 0.926 0.261 RESID 140 (C): 1.376 0.301 ----- -2.704 3.327 -0.806 RESID 141 (F): 0.000 -0.374 ----- -0.030 0.128 0.297 RESID 142 (E): 2.650 0.165 ----- 0.512 -0.744 -0.169 RESID 143 (C): 6.673 -0.386 ----- 2.939 2.585 0.457 RESID 144 (E): -0.646 ----- ----- -0.460 0.424 -0.959 RESID 145 (Q): -1.176 -0.071 ----- 0.852 1.387 -1.514 RESID 146 (L): 1.652 0.273 ----- -0.588 0.555 -0.399 RESID 147 (L): 0.348 ----- ----- 0.495 2.155 0.733 RESID 148 (C): 3.848 0.300 ----- 2.147 2.848 1.103 RESID 149 (A): -1.317 0.305 ----- 0.558 0.230 1.323 RESID 150 (K): 3.714 0.040 ----- 1.353 0.526 -0.414 RESID 151 (C): 7.375 -0.508 ----- 3.976 3.139 1.485 RESID 152 (F): -0.995 0.016 ----- 0.703 0.902 0.328 RESID 153 (E): 0.545 0.226 ----- 0.312 0.263 0.082 RESID 154 (A): -1.106 -0.296 ----- 0.227 0.248 -0.630 RESID 155 (H): 0.362 -0.132 ----- -0.682 -1.355 -0.235 RESID 156 (Q): -2.021 -0.439 ----- -1.633 1.171 0.255 RESID 157 (W): -1.736 -0.498 ----- 1.336 -0.954 -0.682 RESID 158 (F): -2.735 0.100 ----- 0.047 1.090 -1.030 RESID 159 (L): 5.286 -0.568 ----- -0.087 0.707 -0.020 RESID 160 (K): 2.596 -0.431 ----- -0.412 -2.016 -0.321 RESID 161 (H): -1.075 0.274 ----- -3.247 4.646 -0.490 RESID 162 (E): -2.603 -0.007 ----- 0.570 0.221 0.593 RESID 163 (A): -0.701 0.565 ----- 0.818 0.758 -0.022 RESID 164 (R): 0.782 0.464 ----- 1.157 1.351 1.067 RESID 165 (P): ----- 1.245 ----- -0.049 0.052 ----- RESID 166 (L): -0.023 -0.182 ----- 0.630 0.099 -0.120 RESID 167 (A): 1.289 0.213 ----- 0.190 0.361 0.563 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 46 Average Difference: -0.610 +/- 2.908 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 47 Average Difference: 0.038 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 49 Average Difference: -0.415 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.820 ppm Count: 49 Average Difference: -0.890 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 46 Average Difference: -0.062 +/- 0.640 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.865 -0.367 RESID 119 (S): CA 58.552 58.552 57.671 0.881 RESID 119 (S): CB 64.262 64.262 64.989 -0.727 RESID 120 (R): N 122.938 122.938 121.724 1.214 RESID 120 (R): HA 4.250 4.250 4.561 -0.311 RESID 120 (R): CA 56.516 56.516 56.077 0.439 RESID 120 (R): CB 30.959 30.959 31.269 -0.310 RESID 120 (R): H 8.444 8.444 8.392 0.052 RESID 121 (Q): N 122.309 122.309 122.462 -0.153 RESID 121 (Q): HA 4.250 4.250 4.555 -0.305 RESID 121 (Q): CA 56.222 56.222 55.205 1.017 RESID 121 (Q): CB 29.382 29.382 30.505 -1.123 RESID 121 (Q): H 8.400 8.400 8.410 -0.010 RESID 122 (I): N 122.804 122.804 119.169 3.635 RESID 122 (I): HA 4.067 4.067 4.423 -0.356 RESID 122 (I): CA 61.266 61.266 60.850 0.416 RESID 122 (I): CB 38.646 38.646 40.084 -1.438 RESID 122 (I): H 8.131 8.131 8.332 -0.201 RESID 123 (V): N 123.773 123.773 124.025 -0.252 RESID 123 (V): HA 4.045 4.045 4.002 0.043 RESID 123 (V): CA 62.321 62.321 62.749 -0.428 RESID 123 (V): CB 32.993 32.993 32.475 0.518 RESID 123 (V): H 8.087 8.087 8.117 -0.030 RESID 124 (D): N 124.000 124.000 125.122 -1.122 RESID 124 (D): HA 4.521 4.521 4.763 -0.242 RESID 124 (D): CA 54.446 54.446 53.953 0.493 RESID 124 (D): CB 41.477 41.477 41.900 -0.423 RESID 124 (D): H 8.202 8.202 8.504 -0.302 RESID 125 (A): N 123.995 123.995 127.130 -3.135 RESID 125 (A): HA 4.211 4.211 4.499 -0.288 RESID 125 (A): CA 53.047 53.047 52.654 0.393 RESID 125 (A): CB 19.371 19.371 19.508 -0.137 RESID 125 (A): H 8.166 8.166 8.584 -0.418 RESID 126 (Q): N 118.018 118.018 118.291 -0.273 RESID 126 (Q): HA 4.251 4.251 4.487 -0.236 RESID 126 (Q): CA 55.763 55.763 54.568 1.195 RESID 126 (Q): CB 29.465 29.465 30.879 -1.414 RESID 126 (Q): H 8.230 8.230 7.852 0.378 RESID 127 (A): N 125.931 125.931 123.956 1.975 RESID 127 (A): HA 4.366 4.366 4.726 -0.360 RESID 127 (A): CA 52.164 52.164 51.480 0.684 RESID 127 (A): CB 19.211 19.211 18.365 0.846 RESID 127 (A): H 8.186 8.186 8.519 -0.333 RESID 128 (V): N 119.197 119.197 112.851 6.346 RESID 128 (V): HA 4.513 4.513 4.482 0.031 RESID 128 (V): CA 60.004 60.004 59.040 0.964 RESID 128 (V): CB 35.031 35.031 34.680 0.351 RESID 128 (V): H 8.088 8.088 7.426 0.662 RESID 129 (C): N 124.743 124.743 119.949 4.794 RESID 129 (C): HA 3.808 3.808 4.337 -0.529 RESID 129 (C): CA 59.537 59.537 61.025 -1.488 RESID 129 (C): CB 31.356 31.356 28.255 3.101 RESID 129 (C): H 9.322 9.322 8.798 0.524 RESID 130 (T): HA 4.032 4.032 4.338 -0.306 RESID 130 (T): CA 66.242 66.242 65.492 0.750 RESID 130 (T): CB 70.094 70.094 69.121 0.974 RESID 131 (R): N 121.745 121.745 119.745 2.000 RESID 131 (R): HA 4.227 4.227 4.484 -0.257 RESID 131 (R): CA 58.744 58.744 57.892 0.852 RESID 131 (R): CB 30.557 30.557 31.020 -0.463 RESID 131 (R): H 8.561 8.561 8.047 0.514 RESID 132 (C): N 118.014 118.014 118.676 -0.662 RESID 132 (C): HA 4.878 4.878 4.517 0.361 RESID 132 (C): CA 59.151 59.151 59.390 -0.239 RESID 132 (C): CB 33.078 33.078 27.656 5.422 RESID 132 (C): H 8.109 8.109 8.166 -0.057 RESID 133 (K): N 116.830 116.830 118.601 -1.771 RESID 133 (K): HA 4.120 4.120 4.112 0.007 RESID 133 (K): CA 58.598 58.598 57.830 0.768 RESID 133 (K): CB 29.610 29.610 30.487 -0.877 RESID 133 (K): H 7.904 7.904 8.128 -0.224 RESID 134 (E): N 120.535 120.535 116.443 4.092 RESID 134 (E): HA 4.487 4.487 4.379 0.108 RESID 134 (E): CA 56.698 56.698 55.496 1.202 RESID 134 (E): CB 30.348 30.348 30.813 -0.465 RESID 134 (E): H 8.310 8.310 7.527 0.783 RESID 135 (S): N 115.563 115.563 113.520 2.043 RESID 135 (S): HA 4.174 4.174 4.101 0.073 RESID 135 (S): CA 60.751 60.751 58.815 1.936 RESID 135 (S): CB 63.244 63.244 62.001 1.243 RESID 135 (S): H 8.742 8.742 8.726 0.016 RESID 136 (A): N 123.998 123.998 121.475 2.523 RESID 136 (A): HA 3.859 3.859 4.634 -0.775 RESID 136 (A): CA 52.204 52.204 51.695 0.509 RESID 136 (A): CB 21.431 21.431 22.797 -1.366 RESID 136 (A): H 8.009 8.009 7.679 0.330 RESID 137 (D): N 117.156 117.156 122.037 -4.881 RESID 137 (D): HA 4.852 4.852 4.978 -0.126 RESID 137 (D): CA 55.423 55.423 53.820 1.603 RESID 137 (D): CB 47.153 47.153 42.406 4.747 RESID 137 (D): H 8.253 8.253 9.020 -0.767 RESID 138 (F): N 118.473 118.473 118.864 -0.391 RESID 138 (F): HA 4.984 4.984 4.988 -0.004 RESID 138 (F): CA 57.474 57.474 57.374 0.100 RESID 138 (F): CB 45.110 45.110 43.381 1.729 RESID 138 (F): H 8.610 8.610 7.534 1.076 RESID 139 (W): N 121.148 121.148 122.931 -1.783 RESID 139 (W): HA 5.339 5.339 5.414 -0.075 RESID 139 (W): CA 55.393 55.393 55.086 0.307 RESID 139 (W): CB 33.204 33.204 32.197 1.007 RESID 139 (W): H 9.011 9.011 9.185 -0.174 RESID 140 (C): N 126.463 126.463 123.529 2.934 RESID 140 (C): HA 4.641 4.641 4.380 0.261 RESID 140 (C): CA 58.317 58.317 60.939 -2.622 RESID 140 (C): CB 30.183 30.183 27.505 2.678 RESID 140 (C): H 7.967 7.967 8.820 -0.853 RESID 141 (F): N 127.283 127.283 125.112 2.171 RESID 141 (F): HA 4.030 4.030 4.684 -0.654 RESID 141 (F): CA 61.167 61.167 60.721 0.446 RESID 141 (F): CB 39.627 39.627 39.800 -0.173 RESID 141 (F): H 8.607 8.607 8.355 0.252 RESID 142 (E): N 121.245 121.245 119.050 2.195 RESID 142 (E): HA 4.026 4.026 3.563 0.463 RESID 142 (E): CA 59.668 59.668 58.743 0.925 RESID 142 (E): CB 29.434 29.434 29.929 -0.495 RESID 142 (E): H 8.435 8.435 8.730 -0.295 RESID 143 (C): N 121.811 121.811 116.795 5.016 RESID 143 (C): HA 4.100 4.100 4.408 -0.308 RESID 143 (C): CA 62.538 62.538 59.887 2.651 RESID 143 (C): CB 30.090 30.090 26.976 3.114 RESID 143 (C): H 9.099 9.099 8.155 0.944 RESID 144 (E): N 115.924 115.924 115.757 0.167 RESID 144 (E): CA 57.164 57.164 57.452 -0.287 RESID 144 (E): CB 26.836 26.836 26.529 0.307 RESID 144 (E): H 7.440 7.440 8.192 -0.752 RESID 145 (Q): N 113.001 113.001 114.802 -1.801 RESID 145 (Q): HA 4.600 4.600 4.645 -0.045 RESID 145 (Q): CA 54.491 54.491 54.340 0.151 RESID 145 (Q): CB 33.422 33.422 33.468 -0.046 RESID 145 (Q): H 6.085 6.085 7.617 -1.532 RESID 146 (L): N 123.312 123.312 121.135 2.177 RESID 146 (L): HA 5.237 5.237 4.594 0.643 RESID 146 (L): CA 53.900 53.900 54.950 -1.050 RESID 146 (L): CB 44.522 44.522 43.393 1.129 RESID 146 (L): H 8.170 8.170 8.196 -0.026 RESID 147 (L): N 121.220 121.220 121.818 -0.598 RESID 147 (L): CA 53.817 53.817 53.824 -0.007 RESID 147 (L): CB 48.428 48.428 46.545 1.883 RESID 147 (L): H 9.056 9.056 8.344 0.712 RESID 148 (C): N 122.181 122.181 118.184 3.997 RESID 148 (C): HA 5.192 5.192 4.962 0.230 RESID 148 (C): CA 58.887 58.887 56.372 2.515 RESID 148 (C): CB 32.246 32.246 29.756 2.490 RESID 148 (C): H 9.563 9.563 8.441 1.122 RESID 149 (A): N 122.470 122.470 124.317 -1.847 RESID 149 (A): HA 4.367 4.367 4.047 0.320 RESID 149 (A): CA 56.620 56.620 55.976 0.644 RESID 149 (A): CB 18.723 18.723 18.428 0.295 RESID 149 (A): H 9.755 9.755 8.551 1.204 RESID 150 (K): N 119.603 119.603 116.574 3.029 RESID 150 (K): HA 4.246 4.246 4.195 0.051 RESID 150 (K): CA 60.067 60.067 59.128 0.939 RESID 150 (K): CB 32.762 32.762 32.434 0.328 RESID 150 (K): H 8.164 8.164 8.370 -0.206 RESID 151 (C): N 126.412 126.412 119.197 7.215 RESID 151 (C): HA 4.066 4.066 4.589 -0.523 RESID 151 (C): CA 65.420 65.420 62.206 3.214 RESID 151 (C): CB 30.383 30.383 26.406 3.977 RESID 151 (C): H 9.488 9.488 7.964 1.524 RESID 152 (F): N 121.071 121.071 121.837 -0.766 RESID 152 (F): HA 4.041 4.041 4.098 -0.057 RESID 152 (F): CA 61.474 61.474 60.395 1.079 RESID 152 (F): CB 39.555 39.555 38.677 0.878 RESID 152 (F): H 9.542 9.542 9.191 0.351 RESID 153 (E): N 119.668 119.668 119.496 0.172 RESID 153 (E): HA 3.715 3.715 3.599 0.116 RESID 153 (E): CA 59.933 59.933 59.380 0.553 RESID 153 (E): CB 29.487 29.487 29.455 0.032 RESID 153 (E): H 7.981 7.981 8.134 -0.153 RESID 154 (A): N 120.177 120.177 121.346 -1.169 RESID 154 (A): HA 3.874 3.874 4.302 -0.428 RESID 154 (A): CA 55.226 55.226 54.730 0.496 RESID 154 (A): CB 18.061 18.061 18.404 -0.343 RESID 154 (A): H 7.137 7.137 7.540 -0.403 RESID 155 (H): N 119.388 119.388 119.511 -0.123 RESID 155 (H): HA 4.043 4.043 4.423 -0.380 RESID 155 (H): CA 59.924 59.924 59.712 0.212 RESID 155 (H): CB 28.555 28.555 29.959 -1.404 RESID 155 (H): H 8.279 8.279 8.705 -0.426 RESID 156 (Q): N 114.980 114.980 118.688 -3.708 RESID 156 (Q): HA 3.819 3.819 4.061 -0.242 RESID 156 (Q): CA 56.820 56.820 58.650 -1.829 RESID 156 (Q): CB 29.605 29.605 28.173 1.432 RESID 156 (Q): H 8.104 8.104 7.805 0.299 RESID 157 (W): N 118.736 118.736 118.238 0.498 RESID 157 (W): HA 4.054 4.054 4.473 -0.419 RESID 157 (W): CA 59.578 59.578 58.703 0.875 RESID 157 (W): CB 28.962 28.962 29.571 -0.609 RESID 157 (W): H 7.349 7.349 7.493 -0.144 RESID 158 (F): N 113.516 113.516 117.427 -3.911 RESID 158 (F): HA 4.286 4.286 4.309 -0.023 RESID 158 (F): CA 60.789 60.789 60.914 -0.125 RESID 158 (F): CB 40.921 40.921 40.050 0.871 RESID 158 (F): H 7.455 7.455 7.802 -0.347 RESID 159 (L): N 118.805 118.805 111.654 7.151 RESID 159 (L): HA 4.181 4.181 4.756 -0.575 RESID 159 (L): CA 53.838 53.838 53.413 0.425 RESID 159 (L): CB 44.243 44.243 43.459 0.784 RESID 159 (L): H 7.833 7.833 8.179 -0.346 RESID 160 (K): N 120.854 120.854 119.649 1.205 RESID 160 (K): HA 4.242 4.242 4.508 -0.266 RESID 160 (K): CA 55.141 55.141 55.818 -0.677 RESID 160 (K): CB 31.192 31.192 32.286 -1.095 RESID 160 (K): H 7.997 7.997 8.198 -0.201 RESID 161 (H): N 122.514 122.514 123.540 -1.026 RESID 161 (H): HA 5.115 5.115 4.863 0.252 RESID 161 (H): CA 52.378 52.378 55.727 -3.349 RESID 161 (H): CB 38.129 38.129 33.310 4.819 RESID 161 (H): H 8.289 8.289 8.548 -0.259 RESID 162 (E): N 123.113 123.113 125.547 -2.434 RESID 162 (E): HA 4.571 4.571 4.679 -0.108 RESID 162 (E): CA 56.528 56.528 55.499 1.029 RESID 162 (E): CB 30.271 30.271 30.759 -0.488 RESID 162 (E): H 9.324 9.324 8.526 0.798 RESID 163 (A): N 126.233 126.233 127.360 -1.127 RESID 163 (A): HA 5.172 5.172 4.708 0.464 RESID 163 (A): CA 51.676 51.676 50.780 0.896 RESID 163 (A): CB 23.038 23.038 21.722 1.316 RESID 163 (A): H 8.335 8.335 8.642 -0.307 RESID 164 (R): N 118.539 118.539 117.556 0.983 RESID 164 (R): HA 5.307 5.307 4.811 0.496 RESID 164 (R): CA 53.204 53.204 51.940 1.264 RESID 164 (R): CB 32.570 32.570 31.435 1.135 RESID 164 (R): H 8.960 8.960 8.297 0.663 RESID 165 (P): HA 4.421 4.421 3.296 1.125 RESID 165 (P): CA 62.259 62.259 61.986 0.273 RESID 165 (P): CB 32.121 32.121 32.107 0.014 RESID 166 (L): N 121.733 121.733 119.813 1.920 RESID 166 (L): HA 4.018 4.018 4.411 -0.393 RESID 166 (L): CA 55.981 55.981 54.722 1.259 RESID 166 (L): CB 41.888 41.888 41.632 0.256 RESID 166 (L): H 7.720 7.720 7.971 -0.251 RESID 167 (A): N 122.477 122.477 121.325 1.152 RESID 167 (A): HA 4.332 4.332 4.488 -0.156 RESID 167 (A): CA 52.185 52.185 51.725 0.460 RESID 167 (A): CB 19.634 19.634 20.639 -1.005 RESID 167 (A): H 7.988 7.988 7.352 0.636 N HA C CA CB H RESID 120 (R): 1.214 -0.311 ----- 0.439 -0.310 0.052 RESID 121 (Q): -0.153 -0.305 ----- 1.017 -1.123 -0.010 RESID 122 (I): 3.635 -0.356 ----- 0.416 -1.438 -0.201 RESID 123 (V): -0.252 0.043 ----- -0.428 0.518 -0.030 RESID 124 (D): -1.122 -0.242 ----- 0.493 -0.423 -0.302 RESID 125 (A): -3.135 -0.288 ----- 0.393 -0.137 -0.418 RESID 126 (Q): -0.273 -0.236 ----- 1.195 -1.414 0.378 RESID 127 (A): 1.975 -0.360 ----- 0.684 0.846 -0.333 RESID 128 (V): 6.346 0.031 ----- 0.964 0.351 0.662 RESID 129 (C): 4.794 -0.529 ----- -1.488 3.101 0.524 RESID 130 (T): ----- -0.306 ----- 0.750 0.974 ----- RESID 131 (R): 2.000 -0.257 ----- 0.852 -0.463 0.514 RESID 132 (C): -0.662 0.361 ----- -0.239 5.422 -0.057 RESID 133 (K): -1.771 0.007 ----- 0.768 -0.877 -0.224 RESID 134 (E): 4.092 0.108 ----- 1.202 -0.465 0.783 RESID 135 (S): 2.043 0.073 ----- 1.936 1.243 0.016 RESID 136 (A): 2.523 -0.775 ----- 0.509 -1.366 0.330 RESID 137 (D): -4.881 -0.126 ----- 1.603 4.747 -0.767 RESID 138 (F): -0.391 -0.004 ----- 0.100 1.729 1.076 RESID 139 (W): -1.783 -0.075 ----- 0.307 1.007 -0.174 RESID 140 (C): 2.934 0.261 ----- -2.622 2.678 -0.853 RESID 141 (F): 2.171 -0.654 ----- 0.446 -0.173 0.252 RESID 142 (E): 2.195 0.463 ----- 0.925 -0.495 -0.295 RESID 143 (C): 5.016 -0.308 ----- 2.651 3.114 0.944 RESID 144 (E): 0.167 ----- ----- -0.287 0.307 -0.752 RESID 145 (Q): -1.801 -0.045 ----- 0.151 -0.046 -1.532 RESID 146 (L): 2.177 0.643 ----- -1.050 1.129 -0.026 RESID 147 (L): -0.598 ----- ----- -0.007 1.883 0.712 RESID 148 (C): 3.997 0.230 ----- 2.515 2.490 1.122 RESID 149 (A): -1.847 0.320 ----- 0.644 0.295 1.204 RESID 150 (K): 3.029 0.051 ----- 0.939 0.328 -0.206 RESID 151 (C): 7.215 -0.523 ----- 3.214 3.977 1.524 RESID 152 (F): -0.766 -0.057 ----- 1.079 0.878 0.351 RESID 153 (E): 0.172 0.116 ----- 0.553 0.032 -0.153 RESID 154 (A): -1.169 -0.428 ----- 0.496 -0.343 -0.403 RESID 155 (H): -0.123 -0.380 ----- 0.212 -1.404 -0.426 RESID 156 (Q): -3.708 -0.242 ----- -1.829 1.432 0.299 RESID 157 (W): 0.498 -0.419 ----- 0.875 -0.609 -0.144 RESID 158 (F): -3.911 -0.023 ----- -0.125 0.871 -0.347 RESID 159 (L): 7.151 -0.575 ----- 0.425 0.784 -0.346 RESID 160 (K): 1.205 -0.266 ----- -0.677 -1.095 -0.201 RESID 161 (H): -1.026 0.252 ----- -3.349 4.819 -0.259 RESID 162 (E): -2.434 -0.108 ----- 1.029 -0.488 0.798 RESID 163 (A): -1.127 0.464 ----- 0.896 1.316 -0.307 RESID 164 (R): 0.983 0.496 ----- 1.264 1.135 0.663 RESID 165 (P): ----- 1.125 ----- 0.273 0.014 ----- RESID 166 (L): 1.920 -0.393 ----- 1.259 0.256 -0.251 RESID 167 (A): 1.152 -0.156 ----- 0.460 -1.005 0.636 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 46 Average Difference: -0.819 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 47 Average Difference: 0.087 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 49 Average Difference: -0.463 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.796 ppm Count: 49 Average Difference: -0.679 +/- 1.680 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 46 Average Difference: -0.083 +/- 0.608 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.214 0.284 RESID 119 (S): CA 58.552 58.552 57.949 0.603 RESID 119 (S): CB 64.262 64.262 63.448 0.814 RESID 120 (R): N 122.938 122.938 121.454 1.484 RESID 120 (R): HA 4.250 4.250 4.061 0.189 RESID 120 (R): CA 56.516 56.516 57.015 -0.499 RESID 120 (R): CB 30.959 30.959 29.338 1.621 RESID 120 (R): H 8.444 8.444 8.191 0.253 RESID 121 (Q): N 122.309 122.309 120.405 1.904 RESID 121 (Q): HA 4.250 4.250 3.991 0.259 RESID 121 (Q): CA 56.222 56.222 56.962 -0.740 RESID 121 (Q): CB 29.382 29.382 28.991 0.392 RESID 121 (Q): H 8.400 8.400 8.167 0.233 RESID 122 (I): N 122.804 122.804 119.698 3.106 RESID 122 (I): HA 4.067 4.067 4.368 -0.301 RESID 122 (I): CA 61.266 61.266 60.616 0.650 RESID 122 (I): CB 38.646 38.646 39.389 -0.743 RESID 122 (I): H 8.131 8.131 8.154 -0.023 RESID 123 (V): N 123.773 123.773 121.381 2.392 RESID 123 (V): HA 4.045 4.045 4.582 -0.537 RESID 123 (V): CA 62.321 62.321 60.509 1.812 RESID 123 (V): CB 32.993 32.993 33.500 -0.507 RESID 123 (V): H 8.087 8.087 8.329 -0.242 RESID 124 (D): N 124.000 124.000 120.580 3.420 RESID 124 (D): HA 4.521 4.521 4.741 -0.220 RESID 124 (D): CA 54.446 54.446 53.560 0.886 RESID 124 (D): CB 41.477 41.477 42.960 -1.483 RESID 124 (D): H 8.202 8.202 8.280 -0.078 RESID 125 (A): N 123.995 123.995 126.884 -2.889 RESID 125 (A): HA 4.211 4.211 4.138 0.073 RESID 125 (A): CA 53.047 53.047 52.497 0.550 RESID 125 (A): CB 19.371 19.371 19.400 -0.029 RESID 125 (A): H 8.166 8.166 8.611 -0.445 RESID 126 (Q): N 118.018 118.018 115.756 2.262 RESID 126 (Q): HA 4.251 4.251 3.945 0.306 RESID 126 (Q): CA 55.763 55.763 56.902 -1.139 RESID 126 (Q): CB 29.465 29.465 28.748 0.717 RESID 126 (Q): H 8.230 8.230 8.302 -0.072 RESID 127 (A): N 125.931 125.931 122.686 3.245 RESID 127 (A): HA 4.366 4.366 4.625 -0.259 RESID 127 (A): CA 52.164 52.164 51.745 0.419 RESID 127 (A): CB 19.211 19.211 19.448 -0.236 RESID 127 (A): H 8.186 8.186 8.361 -0.175 RESID 128 (V): N 119.197 119.197 115.137 4.060 RESID 128 (V): HA 4.513 4.513 4.390 0.123 RESID 128 (V): CA 60.004 60.004 59.556 0.448 RESID 128 (V): CB 35.031 35.031 34.921 0.110 RESID 128 (V): H 8.088 8.088 7.371 0.717 RESID 129 (C): N 124.743 124.743 120.734 4.009 RESID 129 (C): HA 3.808 3.808 4.349 -0.541 RESID 129 (C): CA 59.537 59.537 60.419 -0.882 RESID 129 (C): CB 31.356 31.356 28.645 2.711 RESID 129 (C): H 9.322 9.322 8.497 0.825 RESID 130 (T): HA 4.032 4.032 4.148 -0.116 RESID 130 (T): CA 66.242 66.242 64.691 1.551 RESID 130 (T): CB 70.094 70.094 68.776 1.318 RESID 131 (R): N 121.745 121.745 119.934 1.811 RESID 131 (R): HA 4.227 4.227 4.388 -0.161 RESID 131 (R): CA 58.744 58.744 58.169 0.575 RESID 131 (R): CB 30.557 30.557 31.206 -0.649 RESID 131 (R): H 8.561 8.561 8.176 0.385 RESID 132 (C): N 118.014 118.014 116.997 1.017 RESID 132 (C): HA 4.878 4.878 4.422 0.456 RESID 132 (C): CA 59.151 59.151 59.657 -0.506 RESID 132 (C): CB 33.078 33.078 27.205 5.873 RESID 132 (C): H 8.109 8.109 8.073 0.036 RESID 133 (K): N 116.830 116.830 118.573 -1.743 RESID 133 (K): HA 4.120 4.120 4.129 -0.009 RESID 133 (K): CA 58.598 58.598 57.840 0.758 RESID 133 (K): CB 29.610 29.610 30.491 -0.881 RESID 133 (K): H 7.904 7.904 8.129 -0.225 RESID 134 (E): N 120.535 120.535 116.210 4.325 RESID 134 (E): HA 4.487 4.487 4.347 0.140 RESID 134 (E): CA 56.698 56.698 55.635 1.063 RESID 134 (E): CB 30.348 30.348 31.078 -0.730 RESID 134 (E): H 8.310 8.310 7.481 0.829 RESID 135 (S): N 115.563 115.563 113.485 2.078 RESID 135 (S): HA 4.174 4.174 4.114 0.060 RESID 135 (S): CA 60.751 60.751 58.505 2.246 RESID 135 (S): CB 63.244 63.244 62.263 0.981 RESID 135 (S): H 8.742 8.742 8.533 0.209 RESID 136 (A): N 123.998 123.998 122.503 1.495 RESID 136 (A): HA 3.859 3.859 4.566 -0.707 RESID 136 (A): CA 52.204 52.204 51.277 0.927 RESID 136 (A): CB 21.431 21.431 21.972 -0.541 RESID 136 (A): H 8.009 8.009 7.645 0.364 RESID 137 (D): N 117.156 117.156 119.033 -1.877 RESID 137 (D): HA 4.852 4.852 4.829 0.023 RESID 137 (D): CA 55.423 55.423 54.413 1.010 RESID 137 (D): CB 47.153 47.153 42.981 4.172 RESID 137 (D): H 8.253 8.253 8.629 -0.376 RESID 138 (F): N 118.473 118.473 118.987 -0.514 RESID 138 (F): HA 4.984 4.984 5.062 -0.078 RESID 138 (F): CA 57.474 57.474 57.258 0.215 RESID 138 (F): CB 45.110 45.110 43.056 2.054 RESID 138 (F): H 8.610 8.610 7.494 1.116 RESID 139 (W): N 121.148 121.148 123.482 -2.334 RESID 139 (W): HA 5.339 5.339 5.503 -0.164 RESID 139 (W): CA 55.393 55.393 54.899 0.494 RESID 139 (W): CB 33.204 33.204 31.815 1.389 RESID 139 (W): H 9.011 9.011 8.485 0.526 RESID 140 (C): N 126.463 126.463 124.900 1.563 RESID 140 (C): HA 4.641 4.641 4.693 -0.052 RESID 140 (C): CA 58.317 58.317 60.397 -2.080 RESID 140 (C): CB 30.183 30.183 27.469 2.714 RESID 140 (C): H 7.967 7.967 8.741 -0.774 RESID 141 (F): N 127.283 127.283 125.408 1.875 RESID 141 (F): HA 4.030 4.030 4.575 -0.545 RESID 141 (F): CA 61.167 61.167 61.369 -0.202 RESID 141 (F): CB 39.627 39.627 39.679 -0.052 RESID 141 (F): H 8.607 8.607 8.853 -0.246 RESID 142 (E): N 121.245 121.245 119.039 2.206 RESID 142 (E): HA 4.026 4.026 4.206 -0.180 RESID 142 (E): CA 59.668 59.668 59.397 0.271 RESID 142 (E): CB 29.434 29.434 30.190 -0.756 RESID 142 (E): H 8.435 8.435 8.862 -0.427 RESID 143 (C): N 121.811 121.811 115.110 6.701 RESID 143 (C): HA 4.100 4.100 4.427 -0.327 RESID 143 (C): CA 62.538 62.538 59.424 3.114 RESID 143 (C): CB 30.090 30.090 27.245 2.845 RESID 143 (C): H 9.099 9.099 8.649 0.450 RESID 144 (E): N 115.924 115.924 116.820 -0.896 RESID 144 (E): CA 57.164 57.164 57.503 -0.339 RESID 144 (E): CB 26.836 26.836 26.836 0.000 RESID 144 (E): H 7.440 7.440 8.281 -0.841 RESID 145 (Q): N 113.001 113.001 116.077 -3.076 RESID 145 (Q): HA 4.600 4.600 4.584 0.016 RESID 145 (Q): CA 54.491 54.491 54.136 0.355 RESID 145 (Q): CB 33.422 33.422 32.696 0.726 RESID 145 (Q): H 6.085 6.085 7.734 -1.649 RESID 146 (L): N 123.312 123.312 121.409 1.903 RESID 146 (L): HA 5.237 5.237 4.837 0.400 RESID 146 (L): CA 53.900 53.900 54.924 -1.024 RESID 146 (L): CB 44.522 44.522 43.208 1.314 RESID 146 (L): H 8.170 8.170 8.540 -0.370 RESID 147 (L): N 121.220 121.220 120.476 0.744 RESID 147 (L): CA 53.817 53.817 53.302 0.515 RESID 147 (L): CB 48.428 48.428 46.556 1.872 RESID 147 (L): H 9.056 9.056 8.264 0.792 RESID 148 (C): N 122.181 122.181 117.203 4.978 RESID 148 (C): HA 5.192 5.192 4.980 0.212 RESID 148 (C): CA 58.887 58.887 56.361 2.526 RESID 148 (C): CB 32.246 32.246 29.920 2.326 RESID 148 (C): H 9.563 9.563 8.498 1.065 RESID 149 (A): N 122.470 122.470 123.106 -0.636 RESID 149 (A): HA 4.367 4.367 4.045 0.322 RESID 149 (A): CA 56.620 56.620 56.070 0.550 RESID 149 (A): CB 18.723 18.723 18.428 0.294 RESID 149 (A): H 9.755 9.755 8.655 1.100 RESID 150 (K): N 119.603 119.603 117.439 2.164 RESID 150 (K): HA 4.246 4.246 4.229 0.017 RESID 150 (K): CA 60.067 60.067 59.133 0.934 RESID 150 (K): CB 32.762 32.762 32.387 0.375 RESID 150 (K): H 8.164 8.164 8.177 -0.013 RESID 151 (C): N 126.412 126.412 119.248 7.164 RESID 151 (C): HA 4.066 4.066 4.518 -0.452 RESID 151 (C): CA 65.420 65.420 62.116 3.304 RESID 151 (C): CB 30.383 30.383 26.823 3.560 RESID 151 (C): H 9.488 9.488 8.041 1.447 RESID 152 (F): N 121.071 121.071 121.378 -0.307 RESID 152 (F): HA 4.041 4.041 4.183 -0.142 RESID 152 (F): CA 61.474 61.474 60.718 0.756 RESID 152 (F): CB 39.555 39.555 39.018 0.537 RESID 152 (F): H 9.542 9.542 9.256 0.286 RESID 153 (E): N 119.668 119.668 119.433 0.235 RESID 153 (E): HA 3.715 3.715 3.837 -0.122 RESID 153 (E): CA 59.933 59.933 59.732 0.201 RESID 153 (E): CB 29.487 29.487 29.508 -0.021 RESID 153 (E): H 7.981 7.981 8.063 -0.082 RESID 154 (A): N 120.177 120.177 121.146 -0.969 RESID 154 (A): HA 3.874 3.874 4.333 -0.459 RESID 154 (A): CA 55.226 55.226 54.817 0.409 RESID 154 (A): CB 18.061 18.061 18.310 -0.249 RESID 154 (A): H 7.137 7.137 7.630 -0.493 RESID 155 (H): N 119.388 119.388 119.464 -0.076 RESID 155 (H): HA 4.043 4.043 4.297 -0.254 RESID 155 (H): CA 59.924 59.924 59.585 0.339 RESID 155 (H): CB 28.555 28.555 29.871 -1.316 RESID 155 (H): H 8.279 8.279 8.506 -0.227 RESID 156 (Q): N 114.980 114.980 117.620 -2.640 RESID 156 (Q): HA 3.819 3.819 4.132 -0.313 RESID 156 (Q): CA 56.820 56.820 58.518 -1.698 RESID 156 (Q): CB 29.605 29.605 28.333 1.272 RESID 156 (Q): H 8.104 8.104 7.812 0.292 RESID 157 (W): N 118.736 118.736 119.043 -0.307 RESID 157 (W): HA 4.054 4.054 4.405 -0.351 RESID 157 (W): CA 59.578 59.578 58.273 1.306 RESID 157 (W): CB 28.962 28.962 30.257 -1.295 RESID 157 (W): H 7.349 7.349 7.547 -0.198 RESID 158 (F): N 113.516 113.516 119.421 -5.905 RESID 158 (F): HA 4.286 4.286 4.174 0.112 RESID 158 (F): CA 60.789 60.789 60.271 0.518 RESID 158 (F): CB 40.921 40.921 39.839 1.082 RESID 158 (F): H 7.455 7.455 8.050 -0.595 RESID 159 (L): N 118.805 118.805 113.397 5.408 RESID 159 (L): HA 4.181 4.181 4.632 -0.451 RESID 159 (L): CA 53.838 53.838 53.963 -0.125 RESID 159 (L): CB 44.243 44.243 44.493 -0.251 RESID 159 (L): H 7.833 7.833 7.885 -0.052 RESID 160 (K): N 120.854 120.854 118.552 2.302 RESID 160 (K): HA 4.242 4.242 4.509 -0.267 RESID 160 (K): CA 55.141 55.141 55.499 -0.358 RESID 160 (K): CB 31.192 31.192 32.842 -1.650 RESID 160 (K): H 7.997 7.997 8.180 -0.183 RESID 161 (H): N 122.514 122.514 122.589 -0.075 RESID 161 (H): HA 5.115 5.115 4.723 0.392 RESID 161 (H): CA 52.378 52.378 55.277 -2.899 RESID 161 (H): CB 38.129 38.129 32.820 5.309 RESID 161 (H): H 8.289 8.289 8.460 -0.171 RESID 162 (E): N 123.113 123.113 124.139 -1.026 RESID 162 (E): HA 4.571 4.571 4.466 0.105 RESID 162 (E): CA 56.528 56.528 56.322 0.206 RESID 162 (E): CB 30.271 30.271 30.554 -0.283 RESID 162 (E): H 9.324 9.324 8.847 0.477 RESID 163 (A): N 126.233 126.233 126.273 -0.040 RESID 163 (A): HA 5.172 5.172 4.804 0.368 RESID 163 (A): CA 51.676 51.676 51.462 0.214 RESID 163 (A): CB 23.038 23.038 22.431 0.607 RESID 163 (A): H 8.335 8.335 8.510 -0.175 RESID 164 (R): N 118.539 118.539 119.562 -1.023 RESID 164 (R): HA 5.307 5.307 4.931 0.376 RESID 164 (R): CA 53.204 53.204 52.008 1.196 RESID 164 (R): CB 32.570 32.570 31.025 1.545 RESID 164 (R): H 8.960 8.960 7.555 1.405 RESID 165 (P): HA 4.421 4.421 3.228 1.193 RESID 165 (P): CA 62.259 62.259 61.913 0.346 RESID 165 (P): CB 32.121 32.121 32.085 0.036 RESID 166 (L): N 121.733 121.733 123.763 -2.030 RESID 166 (L): HA 4.018 4.018 4.248 -0.230 RESID 166 (L): CA 55.981 55.981 55.179 0.802 RESID 166 (L): CB 41.888 41.888 41.642 0.246 RESID 166 (L): H 7.720 7.720 8.241 -0.521 RESID 167 (A): N 122.477 122.477 121.289 1.188 RESID 167 (A): HA 4.332 4.332 4.067 0.265 RESID 167 (A): CA 52.185 52.185 52.746 -0.561 RESID 167 (A): CB 19.634 19.634 19.347 0.287 RESID 167 (A): H 7.988 7.988 7.616 0.372 N HA C CA CB H RESID 120 (R): 1.484 0.189 ----- -0.499 1.621 0.253 RESID 121 (Q): 1.904 0.259 ----- -0.740 0.392 0.233 RESID 122 (I): 3.106 -0.301 ----- 0.650 -0.743 -0.023 RESID 123 (V): 2.392 -0.537 ----- 1.812 -0.507 -0.242 RESID 124 (D): 3.420 -0.220 ----- 0.886 -1.483 -0.078 RESID 125 (A): -2.889 0.073 ----- 0.550 -0.029 -0.445 RESID 126 (Q): 2.262 0.306 ----- -1.139 0.717 -0.072 RESID 127 (A): 3.245 -0.259 ----- 0.419 -0.236 -0.175 RESID 128 (V): 4.060 0.123 ----- 0.448 0.110 0.717 RESID 129 (C): 4.009 -0.541 ----- -0.882 2.711 0.825 RESID 130 (T): ----- -0.116 ----- 1.551 1.318 ----- RESID 131 (R): 1.811 -0.161 ----- 0.575 -0.649 0.385 RESID 132 (C): 1.017 0.456 ----- -0.506 5.873 0.036 RESID 133 (K): -1.743 -0.009 ----- 0.758 -0.881 -0.225 RESID 134 (E): 4.325 0.140 ----- 1.063 -0.730 0.829 RESID 135 (S): 2.078 0.060 ----- 2.246 0.981 0.209 RESID 136 (A): 1.495 -0.707 ----- 0.927 -0.541 0.364 RESID 137 (D): -1.877 0.023 ----- 1.010 4.172 -0.376 RESID 138 (F): -0.514 -0.078 ----- 0.215 2.054 1.116 RESID 139 (W): -2.334 -0.164 ----- 0.494 1.389 0.526 RESID 140 (C): 1.563 -0.052 ----- -2.080 2.714 -0.774 RESID 141 (F): 1.875 -0.545 ----- -0.202 -0.052 -0.246 RESID 142 (E): 2.206 -0.180 ----- 0.271 -0.756 -0.427 RESID 143 (C): 6.701 -0.327 ----- 3.114 2.845 0.450 RESID 144 (E): -0.896 ----- ----- -0.339 0.000 -0.841 RESID 145 (Q): -3.076 0.016 ----- 0.355 0.726 -1.649 RESID 146 (L): 1.903 0.400 ----- -1.024 1.314 -0.370 RESID 147 (L): 0.744 ----- ----- 0.515 1.872 0.792 RESID 148 (C): 4.978 0.212 ----- 2.526 2.326 1.065 RESID 149 (A): -0.636 0.322 ----- 0.550 0.294 1.100 RESID 150 (K): 2.164 0.017 ----- 0.934 0.375 -0.013 RESID 151 (C): 7.164 -0.452 ----- 3.304 3.560 1.447 RESID 152 (F): -0.307 -0.142 ----- 0.756 0.537 0.286 RESID 153 (E): 0.235 -0.122 ----- 0.201 -0.021 -0.082 RESID 154 (A): -0.969 -0.459 ----- 0.409 -0.249 -0.493 RESID 155 (H): -0.076 -0.254 ----- 0.339 -1.316 -0.227 RESID 156 (Q): -2.640 -0.313 ----- -1.698 1.272 0.292 RESID 157 (W): -0.307 -0.351 ----- 1.306 -1.295 -0.198 RESID 158 (F): -5.905 0.112 ----- 0.518 1.082 -0.595 RESID 159 (L): 5.408 -0.451 ----- -0.125 -0.251 -0.052 RESID 160 (K): 2.302 -0.267 ----- -0.358 -1.650 -0.183 RESID 161 (H): -0.075 0.392 ----- -2.899 5.309 -0.171 RESID 162 (E): -1.026 0.105 ----- 0.206 -0.283 0.477 RESID 163 (A): -0.040 0.368 ----- 0.214 0.607 -0.175 RESID 164 (R): -1.023 0.376 ----- 1.196 1.545 1.405 RESID 165 (P): ----- 1.193 ----- 0.346 0.036 ----- RESID 166 (L): -2.030 -0.230 ----- 0.802 0.246 -0.521 RESID 167 (A): 1.188 0.265 ----- -0.561 0.287 0.372 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 46 Average Difference: -1.015 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 47 Average Difference: 0.033 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 49 Average Difference: -0.388 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.794 ppm Count: 49 Average Difference: -0.764 +/- 1.640 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 46 Average Difference: -0.098 +/- 0.617 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.423 0.075 RESID 119 (S): CA 58.552 58.552 58.471 0.081 RESID 119 (S): CB 64.262 64.262 63.738 0.524 RESID 120 (R): N 122.938 122.938 121.365 1.573 RESID 120 (R): HA 4.250 4.250 4.166 0.084 RESID 120 (R): CA 56.516 56.516 56.401 0.115 RESID 120 (R): CB 30.959 30.959 29.726 1.233 RESID 120 (R): H 8.444 8.444 7.953 0.491 RESID 121 (Q): N 122.309 122.309 119.562 2.747 RESID 121 (Q): HA 4.250 4.250 4.389 -0.139 RESID 121 (Q): CA 56.222 56.222 55.256 0.966 RESID 121 (Q): CB 29.382 29.382 29.606 -0.224 RESID 121 (Q): H 8.400 8.400 8.203 0.197 RESID 122 (I): N 122.804 122.804 120.342 2.462 RESID 122 (I): HA 4.067 4.067 4.354 -0.287 RESID 122 (I): CA 61.266 61.266 60.828 0.438 RESID 122 (I): CB 38.646 38.646 39.348 -0.702 RESID 122 (I): H 8.131 8.131 8.356 -0.225 RESID 123 (V): N 123.773 123.773 129.677 -5.904 RESID 123 (V): HA 4.045 4.045 4.003 0.042 RESID 123 (V): CA 62.321 62.321 62.479 -0.158 RESID 123 (V): CB 32.993 32.993 31.512 1.480 RESID 123 (V): H 8.087 8.087 8.364 -0.277 RESID 124 (D): N 124.000 124.000 128.354 -4.354 RESID 124 (D): HA 4.521 4.521 4.575 -0.054 RESID 124 (D): CA 54.446 54.446 54.753 -0.307 RESID 124 (D): CB 41.477 41.477 41.493 -0.016 RESID 124 (D): H 8.202 8.202 8.099 0.103 RESID 125 (A): N 123.995 123.995 127.204 -3.209 RESID 125 (A): HA 4.211 4.211 4.292 -0.081 RESID 125 (A): CA 53.047 53.047 51.878 1.169 RESID 125 (A): CB 19.371 19.371 19.185 0.186 RESID 125 (A): H 8.166 8.166 8.290 -0.124 RESID 126 (Q): N 118.018 118.018 119.537 -1.519 RESID 126 (Q): HA 4.251 4.251 4.154 0.097 RESID 126 (Q): CA 55.763 55.763 55.779 -0.016 RESID 126 (Q): CB 29.465 29.465 29.446 0.019 RESID 126 (Q): H 8.230 8.230 8.232 -0.002 RESID 127 (A): N 125.931 125.931 129.452 -3.521 RESID 127 (A): HA 4.366 4.366 4.576 -0.210 RESID 127 (A): CA 52.164 52.164 51.235 0.929 RESID 127 (A): CB 19.211 19.211 18.371 0.840 RESID 127 (A): H 8.186 8.186 8.657 -0.471 RESID 128 (V): N 119.197 119.197 111.860 7.337 RESID 128 (V): HA 4.513 4.513 4.664 -0.151 RESID 128 (V): CA 60.004 60.004 58.590 1.414 RESID 128 (V): CB 35.031 35.031 34.456 0.574 RESID 128 (V): H 8.088 8.088 7.167 0.921 RESID 129 (C): N 124.743 124.743 119.507 5.236 RESID 129 (C): HA 3.808 3.808 4.322 -0.514 RESID 129 (C): CA 59.537 59.537 60.898 -1.361 RESID 129 (C): CB 31.356 31.356 28.328 3.028 RESID 129 (C): H 9.322 9.322 8.730 0.592 RESID 130 (T): HA 4.032 4.032 4.261 -0.229 RESID 130 (T): CA 66.242 66.242 64.884 1.358 RESID 130 (T): CB 70.094 70.094 69.028 1.066 RESID 131 (R): N 121.745 121.745 120.122 1.623 RESID 131 (R): HA 4.227 4.227 4.422 -0.195 RESID 131 (R): CA 58.744 58.744 57.069 1.675 RESID 131 (R): CB 30.557 30.557 30.694 -0.137 RESID 131 (R): H 8.561 8.561 8.064 0.497 RESID 132 (C): N 118.014 118.014 118.513 -0.499 RESID 132 (C): HA 4.878 4.878 4.419 0.459 RESID 132 (C): CA 59.151 59.151 59.374 -0.223 RESID 132 (C): CB 33.078 33.078 27.488 5.590 RESID 132 (C): H 8.109 8.109 8.034 0.075 RESID 133 (K): N 116.830 116.830 118.339 -1.509 RESID 133 (K): HA 4.120 4.120 4.134 -0.014 RESID 133 (K): CA 58.598 58.598 57.833 0.765 RESID 133 (K): CB 29.610 29.610 30.505 -0.895 RESID 133 (K): H 7.904 7.904 8.172 -0.268 RESID 134 (E): N 120.535 120.535 114.790 5.745 RESID 134 (E): HA 4.487 4.487 4.382 0.105 RESID 134 (E): CA 56.698 56.698 55.288 1.410 RESID 134 (E): CB 30.348 30.348 30.462 -0.114 RESID 134 (E): H 8.310 8.310 7.581 0.729 RESID 135 (S): N 115.563 115.563 114.023 1.540 RESID 135 (S): HA 4.174 4.174 4.104 0.070 RESID 135 (S): CA 60.751 60.751 59.244 1.507 RESID 135 (S): CB 63.244 63.244 61.956 1.288 RESID 135 (S): H 8.742 8.742 8.879 -0.137 RESID 136 (A): N 123.998 123.998 119.307 4.691 RESID 136 (A): HA 3.859 3.859 4.563 -0.704 RESID 136 (A): CA 52.204 52.204 51.756 0.448 RESID 136 (A): CB 21.431 21.431 22.864 -1.433 RESID 136 (A): H 8.009 8.009 7.790 0.219 RESID 137 (D): N 117.156 117.156 122.994 -5.838 RESID 137 (D): HA 4.852 4.852 4.993 -0.141 RESID 137 (D): CA 55.423 55.423 53.880 1.543 RESID 137 (D): CB 47.153 47.153 42.573 4.580 RESID 137 (D): H 8.253 8.253 9.004 -0.751 RESID 138 (F): N 118.473 118.473 119.026 -0.553 RESID 138 (F): HA 4.984 4.984 5.066 -0.082 RESID 138 (F): CA 57.474 57.474 57.110 0.364 RESID 138 (F): CB 45.110 45.110 43.209 1.901 RESID 138 (F): H 8.610 8.610 7.625 0.985 RESID 139 (W): N 121.148 121.148 123.118 -1.970 RESID 139 (W): HA 5.339 5.339 5.466 -0.127 RESID 139 (W): CA 55.393 55.393 55.025 0.368 RESID 139 (W): CB 33.204 33.204 31.746 1.458 RESID 139 (W): H 9.011 9.011 8.444 0.567 RESID 140 (C): N 126.463 126.463 125.024 1.439 RESID 140 (C): HA 4.641 4.641 4.296 0.345 RESID 140 (C): CA 58.317 58.317 61.349 -3.032 RESID 140 (C): CB 30.183 30.183 27.452 2.731 RESID 140 (C): H 7.967 7.967 8.975 -1.008 RESID 141 (F): N 127.283 127.283 125.809 1.474 RESID 141 (F): HA 4.030 4.030 4.564 -0.534 RESID 141 (F): CA 61.167 61.167 61.185 -0.018 RESID 141 (F): CB 39.627 39.627 39.741 -0.114 RESID 141 (F): H 8.607 8.607 8.438 0.169 RESID 142 (E): N 121.245 121.245 119.585 1.660 RESID 142 (E): HA 4.026 4.026 4.148 -0.122 RESID 142 (E): CA 59.668 59.668 59.382 0.286 RESID 142 (E): CB 29.434 29.434 30.013 -0.579 RESID 142 (E): H 8.435 8.435 8.984 -0.549 RESID 143 (C): N 121.811 121.811 115.165 6.646 RESID 143 (C): HA 4.100 4.100 4.468 -0.368 RESID 143 (C): CA 62.538 62.538 59.728 2.810 RESID 143 (C): CB 30.090 30.090 26.532 3.558 RESID 143 (C): H 9.099 9.099 8.600 0.499 RESID 144 (E): N 115.924 115.924 116.627 -0.703 RESID 144 (E): CA 57.164 57.164 57.493 -0.329 RESID 144 (E): CB 26.836 26.836 26.772 0.064 RESID 144 (E): H 7.440 7.440 8.269 -0.829 RESID 145 (Q): N 113.001 113.001 116.059 -3.058 RESID 145 (Q): HA 4.600 4.600 4.619 -0.019 RESID 145 (Q): CA 54.491 54.491 54.328 0.163 RESID 145 (Q): CB 33.422 33.422 32.770 0.652 RESID 145 (Q): H 6.085 6.085 7.701 -1.616 RESID 146 (L): N 123.312 123.312 121.693 1.619 RESID 146 (L): HA 5.237 5.237 4.989 0.248 RESID 146 (L): CA 53.900 53.900 54.816 -0.916 RESID 146 (L): CB 44.522 44.522 43.516 1.006 RESID 146 (L): H 8.170 8.170 8.556 -0.386 RESID 147 (L): N 121.220 121.220 120.702 0.518 RESID 147 (L): CA 53.817 53.817 53.365 0.452 RESID 147 (L): CB 48.428 48.428 46.499 1.929 RESID 147 (L): H 9.056 9.056 8.226 0.830 RESID 148 (C): N 122.181 122.181 118.812 3.369 RESID 148 (C): HA 5.192 5.192 4.987 0.205 RESID 148 (C): CA 58.887 58.887 56.783 2.104 RESID 148 (C): CB 32.246 32.246 29.521 2.725 RESID 148 (C): H 9.563 9.563 8.362 1.201 RESID 149 (A): N 122.470 122.470 124.188 -1.718 RESID 149 (A): HA 4.367 4.367 4.037 0.330 RESID 149 (A): CA 56.620 56.620 55.808 0.812 RESID 149 (A): CB 18.723 18.723 18.442 0.281 RESID 149 (A): H 9.755 9.755 8.694 1.061 RESID 150 (K): N 119.603 119.603 115.935 3.668 RESID 150 (K): HA 4.246 4.246 4.207 0.039 RESID 150 (K): CA 60.067 60.067 59.025 1.042 RESID 150 (K): CB 32.762 32.762 32.382 0.380 RESID 150 (K): H 8.164 8.164 8.555 -0.391 RESID 151 (C): N 126.412 126.412 119.102 7.310 RESID 151 (C): HA 4.066 4.066 4.605 -0.539 RESID 151 (C): CA 65.420 65.420 61.506 3.914 RESID 151 (C): CB 30.383 30.383 27.236 3.147 RESID 151 (C): H 9.488 9.488 8.190 1.298 RESID 152 (F): N 121.071 121.071 122.065 -0.994 RESID 152 (F): HA 4.041 4.041 4.063 -0.022 RESID 152 (F): CA 61.474 61.474 60.356 1.118 RESID 152 (F): CB 39.555 39.555 38.775 0.780 RESID 152 (F): H 9.542 9.542 9.200 0.342 RESID 153 (E): N 119.668 119.668 119.410 0.258 RESID 153 (E): HA 3.715 3.715 3.665 0.050 RESID 153 (E): CA 59.933 59.933 59.574 0.359 RESID 153 (E): CB 29.487 29.487 29.348 0.139 RESID 153 (E): H 7.981 7.981 7.954 0.027 RESID 154 (A): N 120.177 120.177 121.762 -1.585 RESID 154 (A): HA 3.874 3.874 4.288 -0.414 RESID 154 (A): CA 55.226 55.226 55.147 0.079 RESID 154 (A): CB 18.061 18.061 18.058 0.003 RESID 154 (A): H 7.137 7.137 7.805 -0.668 RESID 155 (H): N 119.388 119.388 118.771 0.617 RESID 155 (H): HA 4.043 4.043 4.246 -0.203 RESID 155 (H): CA 59.924 59.924 59.480 0.444 RESID 155 (H): CB 28.555 28.555 29.819 -1.264 RESID 155 (H): H 8.279 8.279 8.595 -0.316 RESID 156 (Q): N 114.980 114.980 118.871 -3.891 RESID 156 (Q): HA 3.819 3.819 4.187 -0.368 RESID 156 (Q): CA 56.820 56.820 58.062 -1.242 RESID 156 (Q): CB 29.605 29.605 28.615 0.990 RESID 156 (Q): H 8.104 8.104 7.812 0.292 RESID 157 (W): N 118.736 118.736 119.747 -1.011 RESID 157 (W): HA 4.054 4.054 4.456 -0.402 RESID 157 (W): CA 59.578 59.578 57.876 1.702 RESID 157 (W): CB 28.962 28.962 30.163 -1.201 RESID 157 (W): H 7.349 7.349 7.684 -0.335 RESID 158 (F): N 113.516 113.516 119.135 -5.619 RESID 158 (F): HA 4.286 4.286 3.442 0.844 RESID 158 (F): CA 60.789 60.789 60.224 0.565 RESID 158 (F): CB 40.921 40.921 39.717 1.204 RESID 158 (F): H 7.455 7.455 8.099 -0.644 RESID 159 (L): N 118.805 118.805 110.914 7.891 RESID 159 (L): HA 4.181 4.181 4.560 -0.379 RESID 159 (L): CA 53.838 53.838 53.634 0.204 RESID 159 (L): CB 44.243 44.243 44.193 0.050 RESID 159 (L): H 7.833 7.833 7.622 0.211 RESID 160 (K): N 120.854 120.854 118.910 1.944 RESID 160 (K): HA 4.242 4.242 4.561 -0.319 RESID 160 (K): CA 55.141 55.141 55.415 -0.274 RESID 160 (K): CB 31.192 31.192 32.517 -1.325 RESID 160 (K): H 7.997 7.997 8.147 -0.150 RESID 161 (H): N 122.514 122.514 122.871 -0.357 RESID 161 (H): HA 5.115 5.115 4.837 0.278 RESID 161 (H): CA 52.378 52.378 55.352 -2.974 RESID 161 (H): CB 38.129 38.129 33.379 4.750 RESID 161 (H): H 8.289 8.289 8.459 -0.170 RESID 162 (E): N 123.113 123.113 124.234 -1.121 RESID 162 (E): HA 4.571 4.571 4.618 -0.047 RESID 162 (E): CA 56.528 56.528 55.464 1.064 RESID 162 (E): CB 30.271 30.271 30.265 0.006 RESID 162 (E): H 9.324 9.324 8.692 0.632 RESID 163 (A): N 126.233 126.233 127.322 -1.089 RESID 163 (A): HA 5.172 5.172 4.697 0.475 RESID 163 (A): CA 51.676 51.676 50.907 0.769 RESID 163 (A): CB 23.038 23.038 22.276 0.762 RESID 163 (A): H 8.335 8.335 8.630 -0.295 RESID 164 (R): N 118.539 118.539 117.670 0.869 RESID 164 (R): HA 5.307 5.307 4.852 0.455 RESID 164 (R): CA 53.204 53.204 51.736 1.468 RESID 164 (R): CB 32.570 32.570 30.978 1.592 RESID 164 (R): H 8.960 8.960 7.513 1.447 RESID 165 (P): HA 4.421 4.421 3.112 1.309 RESID 165 (P): CA 62.259 62.259 61.864 0.395 RESID 165 (P): CB 32.121 32.121 32.056 0.065 RESID 166 (L): N 121.733 121.733 121.065 0.668 RESID 166 (L): HA 4.018 4.018 4.273 -0.255 RESID 166 (L): CA 55.981 55.981 55.633 0.348 RESID 166 (L): CB 41.888 41.888 41.873 0.014 RESID 166 (L): H 7.720 7.720 8.105 -0.385 RESID 167 (A): N 122.477 122.477 121.433 1.044 RESID 167 (A): HA 4.332 4.332 4.296 0.036 RESID 167 (A): CA 52.185 52.185 51.743 0.442 RESID 167 (A): CB 19.634 19.634 19.485 0.149 RESID 167 (A): H 7.988 7.988 7.499 0.489 N HA C CA CB H RESID 120 (R): 1.573 0.084 ----- 0.115 1.233 0.491 RESID 121 (Q): 2.747 -0.139 ----- 0.966 -0.224 0.197 RESID 122 (I): 2.462 -0.287 ----- 0.438 -0.702 -0.225 RESID 123 (V): -5.904 0.042 ----- -0.158 1.480 -0.277 RESID 124 (D): -4.354 -0.054 ----- -0.307 -0.016 0.103 RESID 125 (A): -3.209 -0.081 ----- 1.169 0.186 -0.124 RESID 126 (Q): -1.519 0.097 ----- -0.016 0.019 -0.002 RESID 127 (A): -3.521 -0.210 ----- 0.929 0.840 -0.471 RESID 128 (V): 7.337 -0.151 ----- 1.414 0.574 0.921 RESID 129 (C): 5.236 -0.514 ----- -1.361 3.028 0.592 RESID 130 (T): ----- -0.229 ----- 1.358 1.066 ----- RESID 131 (R): 1.623 -0.195 ----- 1.675 -0.137 0.497 RESID 132 (C): -0.499 0.459 ----- -0.223 5.590 0.075 RESID 133 (K): -1.509 -0.014 ----- 0.765 -0.895 -0.268 RESID 134 (E): 5.745 0.105 ----- 1.410 -0.114 0.729 RESID 135 (S): 1.540 0.070 ----- 1.507 1.288 -0.137 RESID 136 (A): 4.691 -0.704 ----- 0.448 -1.433 0.219 RESID 137 (D): -5.838 -0.141 ----- 1.543 4.580 -0.751 RESID 138 (F): -0.553 -0.082 ----- 0.364 1.901 0.985 RESID 139 (W): -1.970 -0.127 ----- 0.368 1.458 0.567 RESID 140 (C): 1.439 0.345 ----- -3.032 2.731 -1.008 RESID 141 (F): 1.474 -0.534 ----- -0.018 -0.114 0.169 RESID 142 (E): 1.660 -0.122 ----- 0.286 -0.579 -0.549 RESID 143 (C): 6.646 -0.368 ----- 2.810 3.558 0.499 RESID 144 (E): -0.703 ----- ----- -0.329 0.064 -0.829 RESID 145 (Q): -3.058 -0.019 ----- 0.163 0.652 -1.616 RESID 146 (L): 1.619 0.248 ----- -0.916 1.006 -0.386 RESID 147 (L): 0.518 ----- ----- 0.452 1.929 0.830 RESID 148 (C): 3.369 0.205 ----- 2.104 2.725 1.201 RESID 149 (A): -1.718 0.330 ----- 0.812 0.281 1.061 RESID 150 (K): 3.668 0.039 ----- 1.042 0.380 -0.391 RESID 151 (C): 7.310 -0.539 ----- 3.914 3.147 1.298 RESID 152 (F): -0.994 -0.022 ----- 1.118 0.780 0.342 RESID 153 (E): 0.258 0.050 ----- 0.359 0.139 0.027 RESID 154 (A): -1.585 -0.414 ----- 0.079 0.003 -0.668 RESID 155 (H): 0.617 -0.203 ----- 0.444 -1.264 -0.316 RESID 156 (Q): -3.891 -0.368 ----- -1.242 0.990 0.292 RESID 157 (W): -1.011 -0.402 ----- 1.702 -1.201 -0.335 RESID 158 (F): -5.619 0.844 ----- 0.565 1.204 -0.644 RESID 159 (L): 7.891 -0.379 ----- 0.204 0.050 0.211 RESID 160 (K): 1.944 -0.319 ----- -0.274 -1.325 -0.150 RESID 161 (H): -0.357 0.278 ----- -2.974 4.750 -0.170 RESID 162 (E): -1.121 -0.047 ----- 1.064 0.006 0.632 RESID 163 (A): -1.089 0.475 ----- 0.769 0.762 -0.295 RESID 164 (R): 0.869 0.455 ----- 1.468 1.592 1.447 RESID 165 (P): ----- 1.309 ----- 0.395 0.065 ----- RESID 166 (L): 0.668 -0.255 ----- 0.348 0.014 -0.385 RESID 167 (A): 1.044 0.036 ----- 0.442 0.149 0.489 DATA CS_STAT_INFO N RMS: 3.441 ppm Count: 46 Average Difference: -0.520 +/- 3.439 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 47 Average Difference: 0.029 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 49 Average Difference: -0.495 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.779 ppm Count: 49 Average Difference: -0.872 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 46 Average Difference: -0.084 +/- 0.646 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.451 0.047 RESID 119 (S): CA 58.552 58.552 57.834 0.718 RESID 119 (S): CB 64.262 64.262 64.228 0.035 RESID 120 (R): N 122.938 122.938 122.019 0.919 RESID 120 (R): HA 4.250 4.250 4.454 -0.204 RESID 120 (R): CA 56.516 56.516 55.806 0.710 RESID 120 (R): CB 30.959 30.959 29.257 1.702 RESID 120 (R): H 8.444 8.444 8.555 -0.111 RESID 121 (Q): N 122.309 122.309 120.443 1.866 RESID 121 (Q): HA 4.250 4.250 4.548 -0.298 RESID 121 (Q): CA 56.222 56.222 54.971 1.251 RESID 121 (Q): CB 29.382 29.382 31.490 -2.108 RESID 121 (Q): H 8.400 8.400 8.251 0.149 RESID 122 (I): N 122.804 122.804 121.430 1.374 RESID 122 (I): HA 4.067 4.067 4.359 -0.292 RESID 122 (I): CA 61.266 61.266 60.956 0.310 RESID 122 (I): CB 38.646 38.646 39.889 -1.243 RESID 122 (I): H 8.131 8.131 8.363 -0.232 RESID 123 (V): N 123.773 123.773 123.254 0.519 RESID 123 (V): HA 4.045 4.045 4.423 -0.378 RESID 123 (V): CA 62.321 62.321 61.534 0.787 RESID 123 (V): CB 32.993 32.993 32.500 0.493 RESID 123 (V): H 8.087 8.087 8.266 -0.179 RESID 124 (D): N 124.000 124.000 128.064 -4.064 RESID 124 (D): HA 4.521 4.521 4.611 -0.090 RESID 124 (D): CA 54.446 54.446 54.307 0.139 RESID 124 (D): CB 41.477 41.477 40.928 0.549 RESID 124 (D): H 8.202 8.202 8.626 -0.424 RESID 125 (A): N 123.995 123.995 127.171 -3.176 RESID 125 (A): HA 4.211 4.211 4.449 -0.238 RESID 125 (A): CA 53.047 53.047 51.943 1.104 RESID 125 (A): CB 19.371 19.371 19.581 -0.210 RESID 125 (A): H 8.166 8.166 8.557 -0.391 RESID 126 (Q): N 118.018 118.018 119.864 -1.846 RESID 126 (Q): HA 4.251 4.251 4.289 -0.038 RESID 126 (Q): CA 55.763 55.763 55.759 0.004 RESID 126 (Q): CB 29.465 29.465 30.132 -0.667 RESID 126 (Q): H 8.230 8.230 8.156 0.074 RESID 127 (A): N 125.931 125.931 125.292 0.639 RESID 127 (A): HA 4.366 4.366 4.638 -0.272 RESID 127 (A): CA 52.164 52.164 51.469 0.695 RESID 127 (A): CB 19.211 19.211 18.520 0.691 RESID 127 (A): H 8.186 8.186 8.556 -0.370 RESID 128 (V): N 119.197 119.197 112.916 6.281 RESID 128 (V): HA 4.513 4.513 4.463 0.050 RESID 128 (V): CA 60.004 60.004 59.495 0.509 RESID 128 (V): CB 35.031 35.031 34.599 0.432 RESID 128 (V): H 8.088 8.088 7.259 0.829 RESID 129 (C): N 124.743 124.743 120.330 4.413 RESID 129 (C): HA 3.808 3.808 4.358 -0.550 RESID 129 (C): CA 59.537 59.537 60.883 -1.346 RESID 129 (C): CB 31.356 31.356 27.913 3.443 RESID 129 (C): H 9.322 9.322 8.774 0.548 RESID 130 (T): HA 4.032 4.032 4.146 -0.114 RESID 130 (T): CA 66.242 66.242 64.590 1.652 RESID 130 (T): CB 70.094 70.094 68.831 1.263 RESID 131 (R): N 121.745 121.745 119.827 1.918 RESID 131 (R): HA 4.227 4.227 4.422 -0.195 RESID 131 (R): CA 58.744 58.744 57.945 0.799 RESID 131 (R): CB 30.557 30.557 31.300 -0.743 RESID 131 (R): H 8.561 8.561 7.978 0.583 RESID 132 (C): N 118.014 118.014 116.092 1.922 RESID 132 (C): HA 4.878 4.878 4.391 0.487 RESID 132 (C): CA 59.151 59.151 59.517 -0.366 RESID 132 (C): CB 33.078 33.078 27.948 5.130 RESID 132 (C): H 8.109 8.109 7.967 0.142 RESID 133 (K): N 116.830 116.830 117.727 -0.897 RESID 133 (K): HA 4.120 4.120 4.148 -0.028 RESID 133 (K): CA 58.598 58.598 57.945 0.653 RESID 133 (K): CB 29.610 29.610 30.871 -1.261 RESID 133 (K): H 7.904 7.904 7.984 -0.080 RESID 134 (E): N 120.535 120.535 115.517 5.018 RESID 134 (E): HA 4.487 4.487 4.380 0.107 RESID 134 (E): CA 56.698 56.698 55.486 1.212 RESID 134 (E): CB 30.348 30.348 30.560 -0.212 RESID 134 (E): H 8.310 8.310 7.539 0.771 RESID 135 (S): N 115.563 115.563 113.544 2.019 RESID 135 (S): HA 4.174 4.174 4.088 0.086 RESID 135 (S): CA 60.751 60.751 58.812 1.940 RESID 135 (S): CB 63.244 63.244 62.137 1.107 RESID 135 (S): H 8.742 8.742 8.812 -0.070 RESID 136 (A): N 123.998 123.998 119.609 4.389 RESID 136 (A): HA 3.859 3.859 4.662 -0.803 RESID 136 (A): CA 52.204 52.204 51.573 0.631 RESID 136 (A): CB 21.431 21.431 22.432 -1.001 RESID 136 (A): H 8.009 8.009 7.762 0.247 RESID 137 (D): N 117.156 117.156 122.988 -5.832 RESID 137 (D): HA 4.852 4.852 5.029 -0.177 RESID 137 (D): CA 55.423 55.423 53.755 1.668 RESID 137 (D): CB 47.153 47.153 42.135 5.018 RESID 137 (D): H 8.253 8.253 9.070 -0.817 RESID 138 (F): N 118.473 118.473 118.289 0.184 RESID 138 (F): HA 4.984 4.984 5.152 -0.168 RESID 138 (F): CA 57.474 57.474 57.105 0.369 RESID 138 (F): CB 45.110 45.110 43.729 1.381 RESID 138 (F): H 8.610 8.610 7.562 1.048 RESID 139 (W): N 121.148 121.148 121.952 -0.804 RESID 139 (W): HA 5.339 5.339 5.429 -0.090 RESID 139 (W): CA 55.393 55.393 55.423 -0.030 RESID 139 (W): CB 33.204 33.204 31.871 1.333 RESID 139 (W): H 9.011 9.011 8.814 0.197 RESID 140 (C): N 126.463 126.463 125.002 1.461 RESID 140 (C): HA 4.641 4.641 4.333 0.308 RESID 140 (C): CA 58.317 58.317 60.971 -2.654 RESID 140 (C): CB 30.183 30.183 27.263 2.920 RESID 140 (C): H 7.967 7.967 9.162 -1.195 RESID 141 (F): N 127.283 127.283 126.115 1.168 RESID 141 (F): HA 4.030 4.030 4.701 -0.671 RESID 141 (F): CA 61.167 61.167 60.442 0.725 RESID 141 (F): CB 39.627 39.627 40.315 -0.688 RESID 141 (F): H 8.607 8.607 8.439 0.168 RESID 142 (E): N 121.245 121.245 119.060 2.185 RESID 142 (E): HA 4.026 4.026 4.151 -0.125 RESID 142 (E): CA 59.668 59.668 59.075 0.593 RESID 142 (E): CB 29.434 29.434 30.271 -0.838 RESID 142 (E): H 8.435 8.435 8.740 -0.305 RESID 143 (C): N 121.811 121.811 116.119 5.692 RESID 143 (C): HA 4.100 4.100 4.542 -0.442 RESID 143 (C): CA 62.538 62.538 58.712 3.826 RESID 143 (C): CB 30.090 30.090 27.289 2.801 RESID 143 (C): H 9.099 9.099 8.594 0.505 RESID 144 (E): N 115.924 115.924 117.543 -1.619 RESID 144 (E): CA 57.164 57.164 57.732 -0.568 RESID 144 (E): CB 26.836 26.836 26.723 0.113 RESID 144 (E): H 7.440 7.440 8.299 -0.859 RESID 145 (Q): N 113.001 113.001 113.969 -0.968 RESID 145 (Q): HA 4.600 4.600 4.658 -0.058 RESID 145 (Q): CA 54.491 54.491 53.770 0.721 RESID 145 (Q): CB 33.422 33.422 31.882 1.540 RESID 145 (Q): H 6.085 6.085 7.550 -1.465 RESID 146 (L): N 123.312 123.312 121.842 1.470 RESID 146 (L): HA 5.237 5.237 4.994 0.243 RESID 146 (L): CA 53.900 53.900 54.717 -0.817 RESID 146 (L): CB 44.522 44.522 43.476 1.046 RESID 146 (L): H 8.170 8.170 8.654 -0.484 RESID 147 (L): N 121.220 121.220 121.091 0.129 RESID 147 (L): CA 53.817 53.817 53.186 0.631 RESID 147 (L): CB 48.428 48.428 46.272 2.156 RESID 147 (L): H 9.056 9.056 8.323 0.733 RESID 148 (C): N 122.181 122.181 118.198 3.983 RESID 148 (C): HA 5.192 5.192 5.053 0.139 RESID 148 (C): CA 58.887 58.887 56.791 2.096 RESID 148 (C): CB 32.246 32.246 29.337 2.909 RESID 148 (C): H 9.563 9.563 8.438 1.125 RESID 149 (A): N 122.470 122.470 124.170 -1.700 RESID 149 (A): HA 4.367 4.367 3.982 0.385 RESID 149 (A): CA 56.620 56.620 56.047 0.572 RESID 149 (A): CB 18.723 18.723 18.431 0.292 RESID 149 (A): H 9.755 9.755 8.621 1.134 RESID 150 (K): N 119.603 119.603 116.357 3.246 RESID 150 (K): HA 4.246 4.246 4.126 0.120 RESID 150 (K): CA 60.067 60.067 59.068 0.999 RESID 150 (K): CB 32.762 32.762 32.179 0.583 RESID 150 (K): H 8.164 8.164 8.481 -0.317 RESID 151 (C): N 126.412 126.412 118.804 7.608 RESID 151 (C): HA 4.066 4.066 4.372 -0.306 RESID 151 (C): CA 65.420 65.420 62.492 2.928 RESID 151 (C): CB 30.383 30.383 26.720 3.663 RESID 151 (C): H 9.488 9.488 8.124 1.364 RESID 152 (F): N 121.071 121.071 121.677 -0.606 RESID 152 (F): HA 4.041 4.041 4.102 -0.061 RESID 152 (F): CA 61.474 61.474 59.280 2.194 RESID 152 (F): CB 39.555 39.555 38.399 1.156 RESID 152 (F): H 9.542 9.542 9.135 0.407 RESID 153 (E): N 119.668 119.668 119.414 0.254 RESID 153 (E): HA 3.715 3.715 3.529 0.186 RESID 153 (E): CA 59.933 59.933 59.756 0.177 RESID 153 (E): CB 29.487 29.487 29.509 -0.022 RESID 153 (E): H 7.981 7.981 8.099 -0.118 RESID 154 (A): N 120.177 120.177 121.641 -1.464 RESID 154 (A): HA 3.874 3.874 4.133 -0.259 RESID 154 (A): CA 55.226 55.226 55.133 0.093 RESID 154 (A): CB 18.061 18.061 18.063 -0.002 RESID 154 (A): H 7.137 7.137 7.596 -0.459 RESID 155 (H): N 119.388 119.388 119.145 0.243 RESID 155 (H): HA 4.043 4.043 4.308 -0.265 RESID 155 (H): CA 59.924 59.924 59.773 0.151 RESID 155 (H): CB 28.555 28.555 29.855 -1.300 RESID 155 (H): H 8.279 8.279 8.765 -0.486 RESID 156 (Q): N 114.980 114.980 117.540 -2.560 RESID 156 (Q): HA 3.819 3.819 4.219 -0.400 RESID 156 (Q): CA 56.820 56.820 58.579 -1.759 RESID 156 (Q): CB 29.605 29.605 28.704 0.901 RESID 156 (Q): H 8.104 8.104 7.908 0.196 RESID 157 (W): N 118.736 118.736 120.612 -1.876 RESID 157 (W): HA 4.054 4.054 4.420 -0.366 RESID 157 (W): CA 59.578 59.578 59.801 -0.223 RESID 157 (W): CB 28.962 28.962 30.024 -1.062 RESID 157 (W): H 7.349 7.349 7.962 -0.613 RESID 158 (F): N 113.516 113.516 117.568 -4.052 RESID 158 (F): HA 4.286 4.286 4.315 -0.029 RESID 158 (F): CA 60.789 60.789 60.825 -0.036 RESID 158 (F): CB 40.921 40.921 39.703 1.218 RESID 158 (F): H 7.455 7.455 8.419 -0.964 RESID 159 (L): N 118.805 118.805 111.392 7.413 RESID 159 (L): HA 4.181 4.181 4.653 -0.472 RESID 159 (L): CA 53.838 53.838 53.962 -0.124 RESID 159 (L): CB 44.243 44.243 44.488 -0.245 RESID 159 (L): H 7.833 7.833 7.739 0.094 RESID 160 (K): N 120.854 120.854 119.183 1.671 RESID 160 (K): HA 4.242 4.242 4.492 -0.250 RESID 160 (K): CA 55.141 55.141 55.699 -0.558 RESID 160 (K): CB 31.192 31.192 32.557 -1.365 RESID 160 (K): H 7.997 7.997 8.403 -0.406 RESID 161 (H): N 122.514 122.514 123.125 -0.611 RESID 161 (H): HA 5.115 5.115 4.706 0.409 RESID 161 (H): CA 52.378 52.378 54.729 -2.351 RESID 161 (H): CB 38.129 38.129 33.001 5.128 RESID 161 (H): H 8.289 8.289 8.295 -0.006 RESID 162 (E): N 123.113 123.113 122.546 0.567 RESID 162 (E): HA 4.571 4.571 4.602 -0.031 RESID 162 (E): CA 56.528 56.528 56.210 0.318 RESID 162 (E): CB 30.271 30.271 30.687 -0.416 RESID 162 (E): H 9.324 9.324 8.793 0.531 RESID 163 (A): N 126.233 126.233 126.183 0.050 RESID 163 (A): HA 5.172 5.172 4.738 0.434 RESID 163 (A): CA 51.676 51.676 50.785 0.891 RESID 163 (A): CB 23.038 23.038 22.257 0.781 RESID 163 (A): H 8.335 8.335 8.512 -0.177 RESID 164 (R): N 118.539 118.539 117.405 1.134 RESID 164 (R): HA 5.307 5.307 4.773 0.534 RESID 164 (R): CA 53.204 53.204 52.036 1.168 RESID 164 (R): CB 32.570 32.570 31.909 0.661 RESID 164 (R): H 8.960 8.960 7.882 1.078 RESID 165 (P): HA 4.421 4.421 3.198 1.223 RESID 165 (P): CA 62.259 62.259 62.298 -0.039 RESID 165 (P): CB 32.121 32.121 32.111 0.010 RESID 166 (L): N 121.733 121.733 122.386 -0.653 RESID 166 (L): HA 4.018 4.018 4.242 -0.224 RESID 166 (L): CA 55.981 55.981 55.371 0.610 RESID 166 (L): CB 41.888 41.888 41.925 -0.037 RESID 166 (L): H 7.720 7.720 8.118 -0.398 RESID 167 (A): N 122.477 122.477 120.779 1.698 RESID 167 (A): HA 4.332 4.332 4.039 0.293 RESID 167 (A): CA 52.185 52.185 52.931 -0.746 RESID 167 (A): CB 19.634 19.634 19.405 0.229 RESID 167 (A): H 7.988 7.988 7.850 0.138 N HA C CA CB H RESID 120 (R): 0.919 -0.204 ----- 0.710 1.702 -0.111 RESID 121 (Q): 1.866 -0.298 ----- 1.251 -2.108 0.149 RESID 122 (I): 1.374 -0.292 ----- 0.310 -1.243 -0.232 RESID 123 (V): 0.519 -0.378 ----- 0.787 0.493 -0.179 RESID 124 (D): -4.064 -0.090 ----- 0.139 0.549 -0.424 RESID 125 (A): -3.176 -0.238 ----- 1.104 -0.210 -0.391 RESID 126 (Q): -1.846 -0.038 ----- 0.004 -0.667 0.074 RESID 127 (A): 0.639 -0.272 ----- 0.695 0.691 -0.370 RESID 128 (V): 6.281 0.050 ----- 0.509 0.432 0.829 RESID 129 (C): 4.413 -0.550 ----- -1.346 3.443 0.548 RESID 130 (T): ----- -0.114 ----- 1.652 1.263 ----- RESID 131 (R): 1.918 -0.195 ----- 0.799 -0.743 0.583 RESID 132 (C): 1.922 0.487 ----- -0.366 5.130 0.142 RESID 133 (K): -0.897 -0.028 ----- 0.653 -1.261 -0.080 RESID 134 (E): 5.018 0.107 ----- 1.212 -0.212 0.771 RESID 135 (S): 2.019 0.086 ----- 1.940 1.107 -0.070 RESID 136 (A): 4.389 -0.803 ----- 0.631 -1.001 0.247 RESID 137 (D): -5.832 -0.177 ----- 1.668 5.018 -0.817 RESID 138 (F): 0.184 -0.168 ----- 0.369 1.381 1.048 RESID 139 (W): -0.804 -0.090 ----- -0.030 1.333 0.197 RESID 140 (C): 1.461 0.308 ----- -2.654 2.920 -1.195 RESID 141 (F): 1.168 -0.671 ----- 0.725 -0.688 0.168 RESID 142 (E): 2.185 -0.125 ----- 0.593 -0.838 -0.305 RESID 143 (C): 5.692 -0.442 ----- 3.826 2.801 0.505 RESID 144 (E): -1.619 ----- ----- -0.568 0.113 -0.859 RESID 145 (Q): -0.968 -0.058 ----- 0.721 1.540 -1.465 RESID 146 (L): 1.470 0.243 ----- -0.817 1.046 -0.484 RESID 147 (L): 0.129 ----- ----- 0.631 2.156 0.733 RESID 148 (C): 3.983 0.139 ----- 2.096 2.909 1.125 RESID 149 (A): -1.700 0.385 ----- 0.572 0.292 1.134 RESID 150 (K): 3.246 0.120 ----- 0.999 0.583 -0.317 RESID 151 (C): 7.608 -0.306 ----- 2.928 3.663 1.364 RESID 152 (F): -0.606 -0.061 ----- 2.194 1.156 0.407 RESID 153 (E): 0.254 0.186 ----- 0.177 -0.022 -0.118 RESID 154 (A): -1.464 -0.259 ----- 0.093 -0.002 -0.459 RESID 155 (H): 0.243 -0.265 ----- 0.151 -1.300 -0.486 RESID 156 (Q): -2.560 -0.400 ----- -1.759 0.901 0.196 RESID 157 (W): -1.876 -0.366 ----- -0.223 -1.062 -0.613 RESID 158 (F): -4.052 -0.029 ----- -0.036 1.218 -0.964 RESID 159 (L): 7.413 -0.472 ----- -0.124 -0.245 0.094 RESID 160 (K): 1.671 -0.250 ----- -0.558 -1.365 -0.406 RESID 161 (H): -0.611 0.409 ----- -2.351 5.128 -0.006 RESID 162 (E): 0.567 -0.031 ----- 0.318 -0.416 0.531 RESID 163 (A): 0.050 0.434 ----- 0.891 0.781 -0.177 RESID 164 (R): 1.134 0.534 ----- 1.168 0.661 1.078 RESID 165 (P): ----- 1.223 ----- -0.039 0.010 ----- RESID 166 (L): -0.653 -0.224 ----- 0.610 -0.037 -0.398 RESID 167 (A): 1.698 0.293 ----- -0.746 0.229 0.138 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 46 Average Difference: -0.841 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 47 Average Difference: 0.060 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 49 Average Difference: -0.454 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.849 ppm Count: 49 Average Difference: -0.760 +/- 1.703 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 46 Average Difference: -0.025 +/- 0.635 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.878 -0.380 RESID 119 (S): CA 58.552 58.552 58.459 0.093 RESID 119 (S): CB 64.262 64.262 64.657 -0.395 RESID 120 (R): N 122.938 122.938 121.006 1.932 RESID 120 (R): HA 4.250 4.250 4.431 -0.181 RESID 120 (R): CA 56.516 56.516 57.122 -0.606 RESID 120 (R): CB 30.959 30.959 31.312 -0.353 RESID 120 (R): H 8.444 8.444 7.739 0.705 RESID 121 (Q): N 122.309 122.309 122.147 0.162 RESID 121 (Q): HA 4.250 4.250 4.374 -0.124 RESID 121 (Q): CA 56.222 56.222 56.047 0.175 RESID 121 (Q): CB 29.382 29.382 29.684 -0.302 RESID 121 (Q): H 8.400 8.400 8.686 -0.286 RESID 122 (I): N 122.804 122.804 120.244 2.560 RESID 122 (I): HA 4.067 4.067 3.857 0.210 RESID 122 (I): CA 61.266 61.266 62.147 -0.881 RESID 122 (I): CB 38.646 38.646 37.993 0.653 RESID 122 (I): H 8.131 8.131 7.953 0.178 RESID 123 (V): N 123.773 123.773 118.779 4.994 RESID 123 (V): HA 4.045 4.045 4.336 -0.291 RESID 123 (V): CA 62.321 62.321 61.588 0.733 RESID 123 (V): CB 32.993 32.993 32.143 0.850 RESID 123 (V): H 8.087 8.087 7.884 0.203 RESID 124 (D): N 124.000 124.000 120.389 3.611 RESID 124 (D): HA 4.521 4.521 4.790 -0.269 RESID 124 (D): CA 54.446 54.446 53.814 0.632 RESID 124 (D): CB 41.477 41.477 41.630 -0.153 RESID 124 (D): H 8.202 8.202 7.966 0.236 RESID 125 (A): N 123.995 123.995 124.933 -0.938 RESID 125 (A): HA 4.211 4.211 4.362 -0.151 RESID 125 (A): CA 53.047 53.047 51.997 1.050 RESID 125 (A): CB 19.371 19.371 18.947 0.424 RESID 125 (A): H 8.166 8.166 8.187 -0.021 RESID 126 (Q): N 118.018 118.018 119.857 -1.839 RESID 126 (Q): HA 4.251 4.251 4.170 0.081 RESID 126 (Q): CA 55.763 55.763 56.260 -0.497 RESID 126 (Q): CB 29.465 29.465 29.408 0.057 RESID 126 (Q): H 8.230 8.230 8.407 -0.177 RESID 127 (A): N 125.931 125.931 128.386 -2.455 RESID 127 (A): HA 4.366 4.366 4.711 -0.345 RESID 127 (A): CA 52.164 52.164 51.553 0.611 RESID 127 (A): CB 19.211 19.211 19.161 0.050 RESID 127 (A): H 8.186 8.186 8.545 -0.359 RESID 128 (V): N 119.197 119.197 114.814 4.383 RESID 128 (V): HA 4.513 4.513 4.445 0.068 RESID 128 (V): CA 60.004 60.004 59.328 0.676 RESID 128 (V): CB 35.031 35.031 34.560 0.471 RESID 128 (V): H 8.088 8.088 7.598 0.490 RESID 129 (C): N 124.743 124.743 119.786 4.957 RESID 129 (C): HA 3.808 3.808 4.345 -0.537 RESID 129 (C): CA 59.537 59.537 60.767 -1.230 RESID 129 (C): CB 31.356 31.356 28.477 2.879 RESID 129 (C): H 9.322 9.322 8.799 0.523 RESID 130 (T): HA 4.032 4.032 4.345 -0.313 RESID 130 (T): CA 66.242 66.242 64.757 1.486 RESID 130 (T): CB 70.094 70.094 68.776 1.318 RESID 131 (R): N 121.745 121.745 120.473 1.272 RESID 131 (R): HA 4.227 4.227 4.439 -0.212 RESID 131 (R): CA 58.744 58.744 57.872 0.872 RESID 131 (R): CB 30.557 30.557 30.935 -0.378 RESID 131 (R): H 8.561 8.561 8.135 0.426 RESID 132 (C): N 118.014 118.014 118.516 -0.502 RESID 132 (C): HA 4.878 4.878 4.471 0.407 RESID 132 (C): CA 59.151 59.151 59.310 -0.159 RESID 132 (C): CB 33.078 33.078 27.868 5.210 RESID 132 (C): H 8.109 8.109 8.138 -0.029 RESID 133 (K): N 116.830 116.830 116.806 0.024 RESID 133 (K): HA 4.120 4.120 4.078 0.042 RESID 133 (K): CA 58.598 58.598 57.782 0.815 RESID 133 (K): CB 29.610 29.610 30.837 -1.227 RESID 133 (K): H 7.904 7.904 8.090 -0.186 RESID 134 (E): N 120.535 120.535 116.516 4.019 RESID 134 (E): HA 4.487 4.487 4.373 0.114 RESID 134 (E): CA 56.698 56.698 55.527 1.171 RESID 134 (E): CB 30.348 30.348 30.757 -0.409 RESID 134 (E): H 8.310 8.310 7.540 0.770 RESID 135 (S): N 115.563 115.563 113.750 1.813 RESID 135 (S): HA 4.174 4.174 4.106 0.068 RESID 135 (S): CA 60.751 60.751 59.254 1.497 RESID 135 (S): CB 63.244 63.244 62.150 1.094 RESID 135 (S): H 8.742 8.742 8.762 -0.020 RESID 136 (A): N 123.998 123.998 121.496 2.502 RESID 136 (A): HA 3.859 3.859 4.636 -0.777 RESID 136 (A): CA 52.204 52.204 51.684 0.520 RESID 136 (A): CB 21.431 21.431 22.776 -1.345 RESID 136 (A): H 8.009 8.009 7.644 0.365 RESID 137 (D): N 117.156 117.156 120.225 -3.069 RESID 137 (D): HA 4.852 4.852 4.981 -0.129 RESID 137 (D): CA 55.423 55.423 54.442 0.981 RESID 137 (D): CB 47.153 47.153 42.939 4.214 RESID 137 (D): H 8.253 8.253 9.005 -0.752 RESID 138 (F): N 118.473 118.473 118.558 -0.085 RESID 138 (F): HA 4.984 4.984 5.099 -0.115 RESID 138 (F): CA 57.474 57.474 57.176 0.298 RESID 138 (F): CB 45.110 45.110 43.621 1.489 RESID 138 (F): H 8.610 8.610 7.605 1.005 RESID 139 (W): N 121.148 121.148 122.402 -1.254 RESID 139 (W): HA 5.339 5.339 5.507 -0.168 RESID 139 (W): CA 55.393 55.393 55.337 0.056 RESID 139 (W): CB 33.204 33.204 31.856 1.348 RESID 139 (W): H 9.011 9.011 8.769 0.242 RESID 140 (C): N 126.463 126.463 125.515 0.948 RESID 140 (C): HA 4.641 4.641 4.298 0.343 RESID 140 (C): CA 58.317 58.317 61.199 -2.882 RESID 140 (C): CB 30.183 30.183 26.544 3.639 RESID 140 (C): H 7.967 7.967 8.852 -0.885 RESID 141 (F): N 127.283 127.283 127.398 -0.115 RESID 141 (F): HA 4.030 4.030 4.432 -0.402 RESID 141 (F): CA 61.167 61.167 60.916 0.251 RESID 141 (F): CB 39.627 39.627 39.442 0.185 RESID 141 (F): H 8.607 8.607 8.370 0.237 RESID 142 (E): N 121.245 121.245 118.495 2.750 RESID 142 (E): HA 4.026 4.026 3.628 0.398 RESID 142 (E): CA 59.668 59.668 58.729 0.939 RESID 142 (E): CB 29.434 29.434 30.001 -0.567 RESID 142 (E): H 8.435 8.435 8.397 0.038 RESID 143 (C): N 121.811 121.811 116.011 5.800 RESID 143 (C): HA 4.100 4.100 4.469 -0.369 RESID 143 (C): CA 62.538 62.538 59.691 2.847 RESID 143 (C): CB 30.090 30.090 26.973 3.118 RESID 143 (C): H 9.099 9.099 8.745 0.354 RESID 144 (E): N 115.924 115.924 116.959 -1.035 RESID 144 (E): CA 57.164 57.164 57.858 -0.693 RESID 144 (E): CB 26.836 26.836 27.057 -0.221 RESID 144 (E): H 7.440 7.440 8.276 -0.836 RESID 145 (Q): N 113.001 113.001 116.376 -3.375 RESID 145 (Q): HA 4.600 4.600 4.613 -0.013 RESID 145 (Q): CA 54.491 54.491 54.325 0.166 RESID 145 (Q): CB 33.422 33.422 32.743 0.679 RESID 145 (Q): H 6.085 6.085 7.748 -1.663 RESID 146 (L): N 123.312 123.312 121.244 2.068 RESID 146 (L): HA 5.237 5.237 5.109 0.128 RESID 146 (L): CA 53.900 53.900 54.533 -0.633 RESID 146 (L): CB 44.522 44.522 43.671 0.851 RESID 146 (L): H 8.170 8.170 8.557 -0.387 RESID 147 (L): N 121.220 121.220 120.814 0.406 RESID 147 (L): CA 53.817 53.817 53.523 0.294 RESID 147 (L): CB 48.428 48.428 46.319 2.109 RESID 147 (L): H 9.056 9.056 8.276 0.780 RESID 148 (C): N 122.181 122.181 118.661 3.520 RESID 148 (C): HA 5.192 5.192 4.887 0.305 RESID 148 (C): CA 58.887 58.887 56.963 1.924 RESID 148 (C): CB 32.246 32.246 29.159 3.087 RESID 148 (C): H 9.563 9.563 8.443 1.120 RESID 149 (A): N 122.470 122.470 123.930 -1.460 RESID 149 (A): HA 4.367 4.367 4.028 0.339 RESID 149 (A): CA 56.620 56.620 56.078 0.542 RESID 149 (A): CB 18.723 18.723 18.506 0.217 RESID 149 (A): H 9.755 9.755 8.383 1.372 RESID 150 (K): N 119.603 119.603 117.057 2.546 RESID 150 (K): HA 4.246 4.246 4.184 0.062 RESID 150 (K): CA 60.067 60.067 58.411 1.656 RESID 150 (K): CB 32.762 32.762 31.729 1.033 RESID 150 (K): H 8.164 8.164 8.492 -0.328 RESID 151 (C): N 126.412 126.412 119.435 6.977 RESID 151 (C): HA 4.066 4.066 4.581 -0.515 RESID 151 (C): CA 65.420 65.420 62.344 3.076 RESID 151 (C): CB 30.383 30.383 26.395 3.988 RESID 151 (C): H 9.488 9.488 7.978 1.510 RESID 152 (F): N 121.071 121.071 122.177 -1.106 RESID 152 (F): HA 4.041 4.041 4.135 -0.094 RESID 152 (F): CA 61.474 61.474 59.952 1.522 RESID 152 (F): CB 39.555 39.555 38.574 0.981 RESID 152 (F): H 9.542 9.542 9.246 0.296 RESID 153 (E): N 119.668 119.668 119.291 0.377 RESID 153 (E): HA 3.715 3.715 3.509 0.206 RESID 153 (E): CA 59.933 59.933 59.346 0.587 RESID 153 (E): CB 29.487 29.487 29.423 0.064 RESID 153 (E): H 7.981 7.981 8.024 -0.043 RESID 154 (A): N 120.177 120.177 121.418 -1.241 RESID 154 (A): HA 3.874 3.874 4.247 -0.373 RESID 154 (A): CA 55.226 55.226 55.036 0.190 RESID 154 (A): CB 18.061 18.061 18.101 -0.040 RESID 154 (A): H 7.137 7.137 7.552 -0.415 RESID 155 (H): N 119.388 119.388 119.275 0.113 RESID 155 (H): HA 4.043 4.043 4.302 -0.259 RESID 155 (H): CA 59.924 59.924 59.663 0.261 RESID 155 (H): CB 28.555 28.555 29.764 -1.209 RESID 155 (H): H 8.279 8.279 8.922 -0.643 RESID 156 (Q): N 114.980 114.980 118.523 -3.543 RESID 156 (Q): HA 3.819 3.819 4.043 -0.224 RESID 156 (Q): CA 56.820 56.820 58.436 -1.616 RESID 156 (Q): CB 29.605 29.605 28.553 1.052 RESID 156 (Q): H 8.104 8.104 8.095 0.009 RESID 157 (W): N 118.736 118.736 120.641 -1.905 RESID 157 (W): HA 4.054 4.054 4.377 -0.323 RESID 157 (W): CA 59.578 59.578 58.343 1.235 RESID 157 (W): CB 28.962 28.962 29.805 -0.843 RESID 157 (W): H 7.349 7.349 7.511 -0.162 RESID 158 (F): N 113.516 113.516 120.653 -7.137 RESID 158 (F): HA 4.286 4.286 3.566 0.720 RESID 158 (F): CA 60.789 60.789 59.990 0.799 RESID 158 (F): CB 40.921 40.921 39.355 1.566 RESID 158 (F): H 7.455 7.455 8.064 -0.609 RESID 159 (L): N 118.805 118.805 112.031 6.774 RESID 159 (L): HA 4.181 4.181 4.383 -0.202 RESID 159 (L): CA 53.838 53.838 52.515 1.323 RESID 159 (L): CB 44.243 44.243 43.514 0.729 RESID 159 (L): H 7.833 7.833 7.613 0.220 RESID 160 (K): N 120.854 120.854 118.924 1.930 RESID 160 (K): HA 4.242 4.242 4.348 -0.106 RESID 160 (K): CA 55.141 55.141 56.086 -0.945 RESID 160 (K): CB 31.192 31.192 32.218 -1.026 RESID 160 (K): H 7.997 7.997 8.172 -0.175 RESID 161 (H): N 122.514 122.514 123.794 -1.280 RESID 161 (H): HA 5.115 5.115 4.775 0.340 RESID 161 (H): CA 52.378 52.378 55.662 -3.284 RESID 161 (H): CB 38.129 38.129 33.492 4.637 RESID 161 (H): H 8.289 8.289 8.500 -0.211 RESID 162 (E): N 123.113 123.113 123.674 -0.561 RESID 162 (E): HA 4.571 4.571 4.709 -0.138 RESID 162 (E): CA 56.528 56.528 55.852 0.676 RESID 162 (E): CB 30.271 30.271 31.303 -1.032 RESID 162 (E): H 9.324 9.324 9.039 0.285 RESID 163 (A): N 126.233 126.233 126.822 -0.589 RESID 163 (A): HA 5.172 5.172 4.710 0.462 RESID 163 (A): CA 51.676 51.676 50.946 0.730 RESID 163 (A): CB 23.038 23.038 21.346 1.692 RESID 163 (A): H 8.335 8.335 8.640 -0.305 RESID 164 (R): N 118.539 118.539 120.185 -1.646 RESID 164 (R): HA 5.307 5.307 4.823 0.484 RESID 164 (R): CA 53.204 53.204 51.994 1.210 RESID 164 (R): CB 32.570 32.570 30.053 2.517 RESID 164 (R): H 8.960 8.960 7.517 1.443 RESID 165 (P): HA 4.421 4.421 3.422 0.999 RESID 165 (P): CA 62.259 62.259 61.901 0.358 RESID 165 (P): CB 32.121 32.121 32.092 0.029 RESID 166 (L): N 121.733 121.733 122.713 -0.980 RESID 166 (L): HA 4.018 4.018 4.201 -0.183 RESID 166 (L): CA 55.981 55.981 55.652 0.329 RESID 166 (L): CB 41.888 41.888 41.336 0.552 RESID 166 (L): H 7.720 7.720 8.121 -0.401 RESID 167 (A): N 122.477 122.477 120.831 1.646 RESID 167 (A): HA 4.332 4.332 4.163 0.169 RESID 167 (A): CA 52.185 52.185 51.838 0.347 RESID 167 (A): CB 19.634 19.634 19.051 0.583 RESID 167 (A): H 7.988 7.988 7.284 0.704 N HA C CA CB H RESID 120 (R): 1.932 -0.181 ----- -0.606 -0.353 0.705 RESID 121 (Q): 0.162 -0.124 ----- 0.175 -0.302 -0.286 RESID 122 (I): 2.560 0.210 ----- -0.881 0.653 0.178 RESID 123 (V): 4.994 -0.291 ----- 0.733 0.850 0.203 RESID 124 (D): 3.611 -0.269 ----- 0.632 -0.153 0.236 RESID 125 (A): -0.938 -0.151 ----- 1.050 0.424 -0.021 RESID 126 (Q): -1.839 0.081 ----- -0.497 0.057 -0.177 RESID 127 (A): -2.455 -0.345 ----- 0.611 0.050 -0.359 RESID 128 (V): 4.383 0.068 ----- 0.676 0.471 0.490 RESID 129 (C): 4.957 -0.537 ----- -1.230 2.879 0.523 RESID 130 (T): ----- -0.313 ----- 1.486 1.318 ----- RESID 131 (R): 1.272 -0.212 ----- 0.872 -0.378 0.426 RESID 132 (C): -0.502 0.407 ----- -0.159 5.210 -0.029 RESID 133 (K): 0.024 0.042 ----- 0.815 -1.227 -0.186 RESID 134 (E): 4.019 0.114 ----- 1.171 -0.409 0.770 RESID 135 (S): 1.813 0.068 ----- 1.497 1.094 -0.020 RESID 136 (A): 2.502 -0.777 ----- 0.520 -1.345 0.365 RESID 137 (D): -3.069 -0.129 ----- 0.981 4.214 -0.752 RESID 138 (F): -0.085 -0.115 ----- 0.298 1.489 1.005 RESID 139 (W): -1.254 -0.168 ----- 0.056 1.348 0.242 RESID 140 (C): 0.948 0.343 ----- -2.882 3.639 -0.885 RESID 141 (F): -0.115 -0.402 ----- 0.251 0.185 0.237 RESID 142 (E): 2.750 0.398 ----- 0.939 -0.567 0.038 RESID 143 (C): 5.800 -0.369 ----- 2.847 3.118 0.354 RESID 144 (E): -1.035 ----- ----- -0.693 -0.221 -0.836 RESID 145 (Q): -3.375 -0.013 ----- 0.166 0.679 -1.663 RESID 146 (L): 2.068 0.128 ----- -0.633 0.851 -0.387 RESID 147 (L): 0.406 ----- ----- 0.294 2.109 0.780 RESID 148 (C): 3.520 0.305 ----- 1.924 3.087 1.120 RESID 149 (A): -1.460 0.339 ----- 0.542 0.217 1.372 RESID 150 (K): 2.546 0.062 ----- 1.656 1.033 -0.328 RESID 151 (C): 6.977 -0.515 ----- 3.076 3.988 1.510 RESID 152 (F): -1.106 -0.094 ----- 1.522 0.981 0.296 RESID 153 (E): 0.377 0.206 ----- 0.587 0.064 -0.043 RESID 154 (A): -1.241 -0.373 ----- 0.190 -0.040 -0.415 RESID 155 (H): 0.113 -0.259 ----- 0.261 -1.209 -0.643 RESID 156 (Q): -3.543 -0.224 ----- -1.616 1.052 0.009 RESID 157 (W): -1.905 -0.323 ----- 1.235 -0.843 -0.162 RESID 158 (F): -7.137 0.720 ----- 0.799 1.566 -0.609 RESID 159 (L): 6.774 -0.202 ----- 1.323 0.729 0.220 RESID 160 (K): 1.930 -0.106 ----- -0.945 -1.026 -0.175 RESID 161 (H): -1.280 0.340 ----- -3.284 4.637 -0.211 RESID 162 (E): -0.561 -0.138 ----- 0.676 -1.032 0.285 RESID 163 (A): -0.589 0.462 ----- 0.730 1.692 -0.305 RESID 164 (R): -1.646 0.484 ----- 1.210 2.517 1.443 RESID 165 (P): ----- 0.999 ----- 0.358 0.029 ----- RESID 166 (L): -0.980 -0.183 ----- 0.329 0.552 -0.401 RESID 167 (A): 1.646 0.169 ----- 0.347 0.583 0.704 DATA CS_STAT_INFO N RMS: 2.941 ppm Count: 46 Average Difference: -0.695 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 47 Average Difference: 0.027 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 49 Average Difference: -0.398 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.818 ppm Count: 49 Average Difference: -0.895 +/- 1.599 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 46 Average Difference: -0.100 +/- 0.638 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.732 -0.234 RESID 119 (S): CA 58.552 58.552 57.821 0.731 RESID 119 (S): CB 64.262 64.262 64.211 0.051 RESID 120 (R): N 122.938 122.938 121.259 1.679 RESID 120 (R): HA 4.250 4.250 4.525 -0.275 RESID 120 (R): CA 56.516 56.516 55.877 0.639 RESID 120 (R): CB 30.959 30.959 31.421 -0.462 RESID 120 (R): H 8.444 8.444 8.370 0.074 RESID 121 (Q): N 122.309 122.309 122.731 -0.422 RESID 121 (Q): HA 4.250 4.250 4.318 -0.068 RESID 121 (Q): CA 56.222 56.222 55.729 0.493 RESID 121 (Q): CB 29.382 29.382 29.661 -0.279 RESID 121 (Q): H 8.400 8.400 8.503 -0.103 RESID 122 (I): N 122.804 122.804 125.416 -2.612 RESID 122 (I): HA 4.067 4.067 4.199 -0.132 RESID 122 (I): CA 61.266 61.266 60.670 0.596 RESID 122 (I): CB 38.646 38.646 37.256 1.390 RESID 122 (I): H 8.131 8.131 8.390 -0.259 RESID 123 (V): N 123.773 123.773 124.590 -0.817 RESID 123 (V): HA 4.045 4.045 4.043 0.002 RESID 123 (V): CA 62.321 62.321 61.924 0.397 RESID 123 (V): CB 32.993 32.993 33.120 -0.127 RESID 123 (V): H 8.087 8.087 7.771 0.316 RESID 124 (D): N 124.000 124.000 127.388 -3.388 RESID 124 (D): HA 4.521 4.521 4.638 -0.117 RESID 124 (D): CA 54.446 54.446 53.719 0.727 RESID 124 (D): CB 41.477 41.477 40.005 1.472 RESID 124 (D): H 8.202 8.202 8.573 -0.371 RESID 125 (A): N 123.995 123.995 126.494 -2.499 RESID 125 (A): HA 4.211 4.211 4.075 0.136 RESID 125 (A): CA 53.047 53.047 54.014 -0.967 RESID 125 (A): CB 19.371 19.371 19.306 0.065 RESID 125 (A): H 8.166 8.166 8.277 -0.111 RESID 126 (Q): N 118.018 118.018 118.014 0.004 RESID 126 (Q): HA 4.251 4.251 4.389 -0.138 RESID 126 (Q): CA 55.763 55.763 55.351 0.412 RESID 126 (Q): CB 29.465 29.465 29.091 0.374 RESID 126 (Q): H 8.230 8.230 8.045 0.185 RESID 127 (A): N 125.931 125.931 129.682 -3.751 RESID 127 (A): HA 4.366 4.366 4.480 -0.114 RESID 127 (A): CA 52.164 52.164 51.648 0.516 RESID 127 (A): CB 19.211 19.211 18.123 1.088 RESID 127 (A): H 8.186 8.186 8.609 -0.423 RESID 128 (V): N 119.197 119.197 113.711 5.486 RESID 128 (V): HA 4.513 4.513 4.507 0.006 RESID 128 (V): CA 60.004 60.004 58.712 1.292 RESID 128 (V): CB 35.031 35.031 34.363 0.668 RESID 128 (V): H 8.088 8.088 7.437 0.651 RESID 129 (C): N 124.743 124.743 119.350 5.393 RESID 129 (C): HA 3.808 3.808 4.311 -0.503 RESID 129 (C): CA 59.537 59.537 60.973 -1.436 RESID 129 (C): CB 31.356 31.356 28.581 2.775 RESID 129 (C): H 9.322 9.322 8.708 0.614 RESID 130 (T): HA 4.032 4.032 4.358 -0.326 RESID 130 (T): CA 66.242 66.242 65.466 0.776 RESID 130 (T): CB 70.094 70.094 69.303 0.791 RESID 131 (R): N 121.745 121.745 120.106 1.639 RESID 131 (R): HA 4.227 4.227 4.422 -0.195 RESID 131 (R): CA 58.744 58.744 58.117 0.627 RESID 131 (R): CB 30.557 30.557 31.017 -0.460 RESID 131 (R): H 8.561 8.561 8.174 0.387 RESID 132 (C): N 118.014 118.014 117.038 0.976 RESID 132 (C): HA 4.878 4.878 4.457 0.421 RESID 132 (C): CA 59.151 59.151 59.749 -0.598 RESID 132 (C): CB 33.078 33.078 27.896 5.182 RESID 132 (C): H 8.109 8.109 7.902 0.207 RESID 133 (K): N 116.830 116.830 116.923 -0.093 RESID 133 (K): HA 4.120 4.120 4.087 0.033 RESID 133 (K): CA 58.598 58.598 57.731 0.867 RESID 133 (K): CB 29.610 29.610 30.780 -1.170 RESID 133 (K): H 7.904 7.904 8.106 -0.202 RESID 134 (E): N 120.535 120.535 115.232 5.303 RESID 134 (E): HA 4.487 4.487 4.355 0.132 RESID 134 (E): CA 56.698 56.698 55.403 1.296 RESID 134 (E): CB 30.348 30.348 30.518 -0.170 RESID 134 (E): H 8.310 8.310 7.527 0.783 RESID 135 (S): N 115.563 115.563 113.655 1.908 RESID 135 (S): HA 4.174 4.174 4.049 0.125 RESID 135 (S): CA 60.751 60.751 58.511 2.240 RESID 135 (S): CB 63.244 63.244 62.218 1.026 RESID 135 (S): H 8.742 8.742 8.778 -0.036 RESID 136 (A): N 123.998 123.998 119.651 4.347 RESID 136 (A): HA 3.859 3.859 4.664 -0.805 RESID 136 (A): CA 52.204 52.204 51.375 0.829 RESID 136 (A): CB 21.431 21.431 22.798 -1.367 RESID 136 (A): H 8.009 8.009 7.701 0.308 RESID 137 (D): N 117.156 117.156 121.419 -4.263 RESID 137 (D): HA 4.852 4.852 4.863 -0.011 RESID 137 (D): CA 55.423 55.423 53.919 1.504 RESID 137 (D): CB 47.153 47.153 42.489 4.663 RESID 137 (D): H 8.253 8.253 8.921 -0.668 RESID 138 (F): N 118.473 118.473 118.478 -0.005 RESID 138 (F): HA 4.984 4.984 5.180 -0.196 RESID 138 (F): CA 57.474 57.474 57.307 0.167 RESID 138 (F): CB 45.110 45.110 43.850 1.260 RESID 138 (F): H 8.610 8.610 7.594 1.016 RESID 139 (W): N 121.148 121.148 123.247 -2.099 RESID 139 (W): HA 5.339 5.339 5.491 -0.152 RESID 139 (W): CA 55.393 55.393 55.848 -0.455 RESID 139 (W): CB 33.204 33.204 32.291 0.913 RESID 139 (W): H 9.011 9.011 8.870 0.141 RESID 140 (C): N 126.463 126.463 126.842 -0.379 RESID 140 (C): HA 4.641 4.641 4.739 -0.098 RESID 140 (C): CA 58.317 58.317 60.224 -1.907 RESID 140 (C): CB 30.183 30.183 26.238 3.945 RESID 140 (C): H 7.967 7.967 8.921 -0.954 RESID 141 (F): N 127.283 127.283 127.356 -0.073 RESID 141 (F): HA 4.030 4.030 4.339 -0.309 RESID 141 (F): CA 61.167 61.167 61.047 0.120 RESID 141 (F): CB 39.627 39.627 39.220 0.407 RESID 141 (F): H 8.607 8.607 8.396 0.211 RESID 142 (E): N 121.245 121.245 118.836 2.409 RESID 142 (E): HA 4.026 4.026 3.591 0.435 RESID 142 (E): CA 59.668 59.668 58.603 1.065 RESID 142 (E): CB 29.434 29.434 29.850 -0.416 RESID 142 (E): H 8.435 8.435 8.278 0.157 RESID 143 (C): N 121.811 121.811 115.267 6.544 RESID 143 (C): HA 4.100 4.100 4.398 -0.298 RESID 143 (C): CA 62.538 62.538 60.135 2.403 RESID 143 (C): CB 30.090 30.090 26.774 3.316 RESID 143 (C): H 9.099 9.099 8.740 0.359 RESID 144 (E): N 115.924 115.924 116.657 -0.733 RESID 144 (E): CA 57.164 57.164 57.791 -0.627 RESID 144 (E): CB 26.836 26.836 26.948 -0.112 RESID 144 (E): H 7.440 7.440 8.465 -1.025 RESID 145 (Q): N 113.001 113.001 115.341 -2.340 RESID 145 (Q): HA 4.600 4.600 4.716 -0.116 RESID 145 (Q): CA 54.491 54.491 54.695 -0.204 RESID 145 (Q): CB 33.422 33.422 33.480 -0.058 RESID 145 (Q): H 6.085 6.085 7.673 -1.588 RESID 146 (L): N 123.312 123.312 121.331 1.981 RESID 146 (L): HA 5.237 5.237 5.005 0.232 RESID 146 (L): CA 53.900 53.900 54.805 -0.905 RESID 146 (L): CB 44.522 44.522 43.526 0.996 RESID 146 (L): H 8.170 8.170 8.909 -0.739 RESID 147 (L): N 121.220 121.220 121.307 -0.087 RESID 147 (L): CA 53.817 53.817 53.719 0.098 RESID 147 (L): CB 48.428 48.428 45.927 2.501 RESID 147 (L): H 9.056 9.056 8.452 0.604 RESID 148 (C): N 122.181 122.181 118.655 3.526 RESID 148 (C): HA 5.192 5.192 5.146 0.046 RESID 148 (C): CA 58.887 58.887 56.425 2.462 RESID 148 (C): CB 32.246 32.246 29.620 2.626 RESID 148 (C): H 9.563 9.563 8.311 1.252 RESID 149 (A): N 122.470 122.470 122.603 -0.133 RESID 149 (A): HA 4.367 4.367 4.253 0.114 RESID 149 (A): CA 56.620 56.620 56.223 0.397 RESID 149 (A): CB 18.723 18.723 18.484 0.239 RESID 149 (A): H 9.755 9.755 8.510 1.245 RESID 150 (K): N 119.603 119.603 117.497 2.106 RESID 150 (K): HA 4.246 4.246 4.232 0.014 RESID 150 (K): CA 60.067 60.067 58.622 1.445 RESID 150 (K): CB 32.762 32.762 32.474 0.288 RESID 150 (K): H 8.164 8.164 8.097 0.067 RESID 151 (C): N 126.412 126.412 118.961 7.451 RESID 151 (C): HA 4.066 4.066 4.578 -0.512 RESID 151 (C): CA 65.420 65.420 61.269 4.151 RESID 151 (C): CB 30.383 30.383 26.652 3.731 RESID 151 (C): H 9.488 9.488 7.517 1.971 RESID 152 (F): N 121.071 121.071 122.164 -1.093 RESID 152 (F): HA 4.041 4.041 4.151 -0.110 RESID 152 (F): CA 61.474 61.474 61.398 0.076 RESID 152 (F): CB 39.555 39.555 38.744 0.811 RESID 152 (F): H 9.542 9.542 9.293 0.249 RESID 153 (E): N 119.668 119.668 119.614 0.054 RESID 153 (E): HA 3.715 3.715 2.993 0.722 RESID 153 (E): CA 59.933 59.933 58.897 1.036 RESID 153 (E): CB 29.487 29.487 29.141 0.346 RESID 153 (E): H 7.981 7.981 7.680 0.301 RESID 154 (A): N 120.177 120.177 121.132 -0.955 RESID 154 (A): HA 3.874 3.874 4.038 -0.164 RESID 154 (A): CA 55.226 55.226 54.884 0.342 RESID 154 (A): CB 18.061 18.061 18.027 0.034 RESID 154 (A): H 7.137 7.137 7.550 -0.413 RESID 155 (H): N 119.388 119.388 118.780 0.608 RESID 155 (H): HA 4.043 4.043 4.357 -0.314 RESID 155 (H): CA 59.924 59.924 59.267 0.657 RESID 155 (H): CB 28.555 28.555 29.909 -1.354 RESID 155 (H): H 8.279 8.279 8.066 0.213 RESID 156 (Q): N 114.980 114.980 118.676 -3.696 RESID 156 (Q): HA 3.819 3.819 4.191 -0.372 RESID 156 (Q): CA 56.820 56.820 58.209 -1.389 RESID 156 (Q): CB 29.605 29.605 28.627 0.978 RESID 156 (Q): H 8.104 8.104 7.944 0.160 RESID 157 (W): N 118.736 118.736 119.611 -0.875 RESID 157 (W): HA 4.054 4.054 4.546 -0.492 RESID 157 (W): CA 59.578 59.578 58.686 0.892 RESID 157 (W): CB 28.962 28.962 30.616 -1.654 RESID 157 (W): H 7.349 7.349 7.957 -0.608 RESID 158 (F): N 113.516 113.516 120.530 -7.014 RESID 158 (F): HA 4.286 4.286 4.542 -0.256 RESID 158 (F): CA 60.789 60.789 59.362 1.427 RESID 158 (F): CB 40.921 40.921 40.260 0.661 RESID 158 (F): H 7.455 7.455 7.982 -0.527 RESID 159 (L): N 118.805 118.805 113.994 4.811 RESID 159 (L): HA 4.181 4.181 4.583 -0.402 RESID 159 (L): CA 53.838 53.838 54.098 -0.260 RESID 159 (L): CB 44.243 44.243 44.255 -0.012 RESID 159 (L): H 7.833 7.833 7.933 -0.100 RESID 160 (K): N 120.854 120.854 119.145 1.709 RESID 160 (K): HA 4.242 4.242 4.578 -0.336 RESID 160 (K): CA 55.141 55.141 55.901 -0.760 RESID 160 (K): CB 31.192 31.192 33.206 -2.014 RESID 160 (K): H 7.997 7.997 8.376 -0.379 RESID 161 (H): N 122.514 122.514 123.420 -0.906 RESID 161 (H): HA 5.115 5.115 4.767 0.348 RESID 161 (H): CA 52.378 52.378 55.480 -3.102 RESID 161 (H): CB 38.129 38.129 33.268 4.861 RESID 161 (H): H 8.289 8.289 8.554 -0.265 RESID 162 (E): N 123.113 123.113 123.456 -0.343 RESID 162 (E): HA 4.571 4.571 4.583 -0.012 RESID 162 (E): CA 56.528 56.528 55.835 0.693 RESID 162 (E): CB 30.271 30.271 30.527 -0.256 RESID 162 (E): H 9.324 9.324 8.760 0.564 RESID 163 (A): N 126.233 126.233 126.717 -0.484 RESID 163 (A): HA 5.172 5.172 4.971 0.201 RESID 163 (A): CA 51.676 51.676 50.858 0.818 RESID 163 (A): CB 23.038 23.038 22.219 0.819 RESID 163 (A): H 8.335 8.335 8.456 -0.121 RESID 164 (R): N 118.539 118.539 120.077 -1.538 RESID 164 (R): HA 5.307 5.307 4.916 0.391 RESID 164 (R): CA 53.204 53.204 52.364 0.840 RESID 164 (R): CB 32.570 32.570 30.822 1.748 RESID 164 (R): H 8.960 8.960 8.029 0.931 RESID 165 (P): HA 4.421 4.421 4.342 0.079 RESID 165 (P): CA 62.259 62.259 62.473 -0.214 RESID 165 (P): CB 32.121 32.121 32.327 -0.206 RESID 166 (L): N 121.733 121.733 121.435 0.298 RESID 166 (L): HA 4.018 4.018 4.379 -0.361 RESID 166 (L): CA 55.981 55.981 54.946 1.035 RESID 166 (L): CB 41.888 41.888 41.884 0.004 RESID 166 (L): H 7.720 7.720 7.910 -0.190 RESID 167 (A): N 122.477 122.477 122.282 0.195 RESID 167 (A): HA 4.332 4.332 3.984 0.348 RESID 167 (A): CA 52.185 52.185 52.772 -0.587 RESID 167 (A): CB 19.634 19.634 19.248 0.386 RESID 167 (A): H 7.988 7.988 7.687 0.301 N HA C CA CB H RESID 120 (R): 1.679 -0.275 ----- 0.639 -0.462 0.074 RESID 121 (Q): -0.422 -0.068 ----- 0.493 -0.279 -0.103 RESID 122 (I): -2.612 -0.132 ----- 0.596 1.390 -0.259 RESID 123 (V): -0.817 0.002 ----- 0.397 -0.127 0.316 RESID 124 (D): -3.388 -0.117 ----- 0.727 1.472 -0.371 RESID 125 (A): -2.499 0.136 ----- -0.967 0.065 -0.111 RESID 126 (Q): 0.004 -0.138 ----- 0.412 0.374 0.185 RESID 127 (A): -3.751 -0.114 ----- 0.516 1.088 -0.423 RESID 128 (V): 5.486 0.006 ----- 1.292 0.668 0.651 RESID 129 (C): 5.393 -0.503 ----- -1.436 2.775 0.614 RESID 130 (T): ----- -0.326 ----- 0.776 0.791 ----- RESID 131 (R): 1.639 -0.195 ----- 0.627 -0.460 0.387 RESID 132 (C): 0.976 0.421 ----- -0.598 5.182 0.207 RESID 133 (K): -0.093 0.033 ----- 0.867 -1.170 -0.202 RESID 134 (E): 5.303 0.132 ----- 1.296 -0.170 0.783 RESID 135 (S): 1.908 0.125 ----- 2.240 1.026 -0.036 RESID 136 (A): 4.347 -0.805 ----- 0.829 -1.367 0.308 RESID 137 (D): -4.263 -0.011 ----- 1.504 4.663 -0.668 RESID 138 (F): -0.005 -0.196 ----- 0.167 1.260 1.016 RESID 139 (W): -2.099 -0.152 ----- -0.455 0.913 0.141 RESID 140 (C): -0.379 -0.098 ----- -1.907 3.945 -0.954 RESID 141 (F): -0.073 -0.309 ----- 0.120 0.407 0.211 RESID 142 (E): 2.409 0.435 ----- 1.065 -0.416 0.157 RESID 143 (C): 6.544 -0.298 ----- 2.403 3.316 0.359 RESID 144 (E): -0.733 ----- ----- -0.627 -0.112 -1.025 RESID 145 (Q): -2.340 -0.116 ----- -0.204 -0.058 -1.588 RESID 146 (L): 1.981 0.232 ----- -0.905 0.996 -0.739 RESID 147 (L): -0.087 ----- ----- 0.098 2.501 0.604 RESID 148 (C): 3.526 0.046 ----- 2.462 2.626 1.252 RESID 149 (A): -0.133 0.114 ----- 0.397 0.239 1.245 RESID 150 (K): 2.106 0.014 ----- 1.445 0.288 0.067 RESID 151 (C): 7.451 -0.512 ----- 4.151 3.731 1.971 RESID 152 (F): -1.093 -0.110 ----- 0.076 0.811 0.249 RESID 153 (E): 0.054 0.722 ----- 1.036 0.346 0.301 RESID 154 (A): -0.955 -0.164 ----- 0.342 0.034 -0.413 RESID 155 (H): 0.608 -0.314 ----- 0.657 -1.354 0.213 RESID 156 (Q): -3.696 -0.372 ----- -1.389 0.978 0.160 RESID 157 (W): -0.875 -0.492 ----- 0.892 -1.654 -0.608 RESID 158 (F): -7.014 -0.256 ----- 1.427 0.661 -0.527 RESID 159 (L): 4.811 -0.402 ----- -0.260 -0.012 -0.100 RESID 160 (K): 1.709 -0.336 ----- -0.760 -2.014 -0.379 RESID 161 (H): -0.906 0.348 ----- -3.102 4.861 -0.265 RESID 162 (E): -0.343 -0.012 ----- 0.693 -0.256 0.564 RESID 163 (A): -0.484 0.201 ----- 0.818 0.819 -0.121 RESID 164 (R): -1.538 0.391 ----- 0.840 1.748 0.931 RESID 165 (P): ----- 0.079 ----- -0.214 -0.206 ----- RESID 166 (L): 0.298 -0.361 ----- 1.035 0.004 -0.190 RESID 167 (A): 0.195 0.348 ----- -0.587 0.386 0.301 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 46 Average Difference: -0.388 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 47 Average Difference: 0.077 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 49 Average Difference: -0.422 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.827 ppm Count: 49 Average Difference: -0.822 +/- 1.649 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 46 Average Difference: -0.091 +/- 0.643 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.235 0.263 RESID 119 (S): CA 58.552 58.552 58.952 -0.400 RESID 119 (S): CB 64.262 64.262 63.212 1.050 RESID 120 (R): N 122.938 122.938 120.705 2.233 RESID 120 (R): HA 4.250 4.250 4.361 -0.111 RESID 120 (R): CA 56.516 56.516 56.014 0.501 RESID 120 (R): CB 30.959 30.959 31.524 -0.565 RESID 120 (R): H 8.444 8.444 8.074 0.370 RESID 121 (Q): N 122.309 122.309 121.745 0.564 RESID 121 (Q): HA 4.250 4.250 4.557 -0.307 RESID 121 (Q): CA 56.222 56.222 55.381 0.841 RESID 121 (Q): CB 29.382 29.382 30.537 -1.155 RESID 121 (Q): H 8.400 8.400 8.155 0.245 RESID 122 (I): N 122.804 122.804 122.239 0.565 RESID 122 (I): HA 4.067 4.067 4.510 -0.443 RESID 122 (I): CA 61.266 61.266 61.383 -0.117 RESID 122 (I): CB 38.646 38.646 37.850 0.796 RESID 122 (I): H 8.131 8.131 8.316 -0.185 RESID 123 (V): N 123.773 123.773 121.675 2.098 RESID 123 (V): HA 4.045 4.045 4.391 -0.346 RESID 123 (V): CA 62.321 62.321 60.840 1.481 RESID 123 (V): CB 32.993 32.993 33.697 -0.704 RESID 123 (V): H 8.087 8.087 7.947 0.140 RESID 124 (D): N 124.000 124.000 119.931 4.069 RESID 124 (D): HA 4.521 4.521 4.444 0.077 RESID 124 (D): CA 54.446 54.446 54.529 -0.083 RESID 124 (D): CB 41.477 41.477 41.271 0.206 RESID 124 (D): H 8.202 8.202 8.331 -0.129 RESID 125 (A): N 123.995 123.995 128.255 -4.260 RESID 125 (A): HA 4.211 4.211 4.371 -0.160 RESID 125 (A): CA 53.047 53.047 51.455 1.592 RESID 125 (A): CB 19.371 19.371 18.666 0.705 RESID 125 (A): H 8.166 8.166 8.395 -0.229 RESID 126 (Q): N 118.018 118.018 120.125 -2.107 RESID 126 (Q): HA 4.251 4.251 3.998 0.253 RESID 126 (Q): CA 55.763 55.763 55.977 -0.214 RESID 126 (Q): CB 29.465 29.465 27.050 2.415 RESID 126 (Q): H 8.230 8.230 7.586 0.644 RESID 127 (A): N 125.931 125.931 127.586 -1.655 RESID 127 (A): HA 4.366 4.366 3.939 0.427 RESID 127 (A): CA 52.164 52.164 52.949 -0.785 RESID 127 (A): CB 19.211 19.211 18.041 1.170 RESID 127 (A): H 8.186 8.186 8.269 -0.083 RESID 128 (V): N 119.197 119.197 114.061 5.136 RESID 128 (V): HA 4.513 4.513 4.480 0.033 RESID 128 (V): CA 60.004 60.004 59.470 0.534 RESID 128 (V): CB 35.031 35.031 34.860 0.171 RESID 128 (V): H 8.088 8.088 7.486 0.602 RESID 129 (C): N 124.743 124.743 119.633 5.110 RESID 129 (C): HA 3.808 3.808 4.297 -0.489 RESID 129 (C): CA 59.537 59.537 61.153 -1.616 RESID 129 (C): CB 31.356 31.356 28.445 2.912 RESID 129 (C): H 9.322 9.322 8.723 0.599 RESID 130 (T): HA 4.032 4.032 4.332 -0.300 RESID 130 (T): CA 66.242 66.242 64.595 1.647 RESID 130 (T): CB 70.094 70.094 69.051 1.043 RESID 131 (R): N 121.745 121.745 119.957 1.788 RESID 131 (R): HA 4.227 4.227 4.486 -0.259 RESID 131 (R): CA 58.744 58.744 57.627 1.117 RESID 131 (R): CB 30.557 30.557 31.156 -0.599 RESID 131 (R): H 8.561 8.561 8.020 0.541 RESID 132 (C): N 118.014 118.014 118.197 -0.183 RESID 132 (C): HA 4.878 4.878 4.390 0.488 RESID 132 (C): CA 59.151 59.151 60.145 -0.994 RESID 132 (C): CB 33.078 33.078 27.636 5.442 RESID 132 (C): H 8.109 8.109 7.963 0.146 RESID 133 (K): N 116.830 116.830 115.642 1.188 RESID 133 (K): HA 4.120 4.120 4.025 0.095 RESID 133 (K): CA 58.598 58.598 57.826 0.772 RESID 133 (K): CB 29.610 29.610 31.032 -1.422 RESID 133 (K): H 7.904 7.904 8.226 -0.322 RESID 134 (E): N 120.535 120.535 114.378 6.157 RESID 134 (E): HA 4.487 4.487 4.373 0.114 RESID 134 (E): CA 56.698 56.698 55.728 0.970 RESID 134 (E): CB 30.348 30.348 31.121 -0.773 RESID 134 (E): H 8.310 8.310 7.478 0.832 RESID 135 (S): N 115.563 115.563 113.039 2.524 RESID 135 (S): HA 4.174 4.174 4.074 0.100 RESID 135 (S): CA 60.751 60.751 58.416 2.335 RESID 135 (S): CB 63.244 63.244 61.852 1.392 RESID 135 (S): H 8.742 8.742 8.657 0.085 RESID 136 (A): N 123.998 123.998 121.096 2.902 RESID 136 (A): HA 3.859 3.859 4.621 -0.762 RESID 136 (A): CA 52.204 52.204 51.757 0.447 RESID 136 (A): CB 21.431 21.431 22.752 -1.321 RESID 136 (A): H 8.009 8.009 7.646 0.363 RESID 137 (D): N 117.156 117.156 121.712 -4.556 RESID 137 (D): HA 4.852 4.852 4.951 -0.099 RESID 137 (D): CA 55.423 55.423 54.183 1.240 RESID 137 (D): CB 47.153 47.153 42.519 4.634 RESID 137 (D): H 8.253 8.253 9.057 -0.804 RESID 138 (F): N 118.473 118.473 118.221 0.252 RESID 138 (F): HA 4.984 4.984 4.872 0.112 RESID 138 (F): CA 57.474 57.474 57.302 0.172 RESID 138 (F): CB 45.110 45.110 43.151 1.959 RESID 138 (F): H 8.610 8.610 7.630 0.980 RESID 139 (W): N 121.148 121.148 123.331 -2.183 RESID 139 (W): HA 5.339 5.339 5.465 -0.126 RESID 139 (W): CA 55.393 55.393 55.192 0.201 RESID 139 (W): CB 33.204 33.204 32.236 0.968 RESID 139 (W): H 9.011 9.011 9.169 -0.158 RESID 140 (C): N 126.463 126.463 124.764 1.699 RESID 140 (C): HA 4.641 4.641 4.515 0.126 RESID 140 (C): CA 58.317 58.317 60.176 -1.859 RESID 140 (C): CB 30.183 30.183 27.004 3.179 RESID 140 (C): H 7.967 7.967 8.749 -0.782 RESID 141 (F): N 127.283 127.283 126.531 0.752 RESID 141 (F): HA 4.030 4.030 4.652 -0.622 RESID 141 (F): CA 61.167 61.167 60.977 0.190 RESID 141 (F): CB 39.627 39.627 39.985 -0.358 RESID 141 (F): H 8.607 8.607 8.587 0.020 RESID 142 (E): N 121.245 121.245 118.620 2.625 RESID 142 (E): HA 4.026 4.026 4.301 -0.275 RESID 142 (E): CA 59.668 59.668 59.068 0.600 RESID 142 (E): CB 29.434 29.434 30.171 -0.737 RESID 142 (E): H 8.435 8.435 8.930 -0.495 RESID 143 (C): N 121.811 121.811 115.678 6.133 RESID 143 (C): HA 4.100 4.100 4.461 -0.361 RESID 143 (C): CA 62.538 62.538 59.085 3.453 RESID 143 (C): CB 30.090 30.090 27.288 2.802 RESID 143 (C): H 9.099 9.099 8.656 0.443 RESID 144 (E): N 115.924 115.924 117.065 -1.141 RESID 144 (E): CA 57.164 57.164 57.872 -0.708 RESID 144 (E): CB 26.836 26.836 26.644 0.192 RESID 144 (E): H 7.440 7.440 8.329 -0.889 RESID 145 (Q): N 113.001 113.001 113.505 -0.504 RESID 145 (Q): HA 4.600 4.600 4.641 -0.041 RESID 145 (Q): CA 54.491 54.491 53.778 0.713 RESID 145 (Q): CB 33.422 33.422 31.673 1.749 RESID 145 (Q): H 6.085 6.085 7.469 -1.384 RESID 146 (L): N 123.312 123.312 121.025 2.287 RESID 146 (L): HA 5.237 5.237 5.063 0.174 RESID 146 (L): CA 53.900 53.900 54.663 -0.763 RESID 146 (L): CB 44.522 44.522 43.918 0.604 RESID 146 (L): H 8.170 8.170 8.576 -0.406 RESID 147 (L): N 121.220 121.220 120.996 0.224 RESID 147 (L): CA 53.817 53.817 53.674 0.143 RESID 147 (L): CB 48.428 48.428 45.945 2.483 RESID 147 (L): H 9.056 9.056 8.249 0.807 RESID 148 (C): N 122.181 122.181 119.451 2.730 RESID 148 (C): HA 5.192 5.192 4.798 0.394 RESID 148 (C): CA 58.887 58.887 57.189 1.698 RESID 148 (C): CB 32.246 32.246 29.126 3.120 RESID 148 (C): H 9.563 9.563 8.329 1.234 RESID 149 (A): N 122.470 122.470 124.117 -1.647 RESID 149 (A): HA 4.367 4.367 4.001 0.366 RESID 149 (A): CA 56.620 56.620 56.007 0.613 RESID 149 (A): CB 18.723 18.723 18.493 0.230 RESID 149 (A): H 9.755 9.755 8.438 1.317 RESID 150 (K): N 119.603 119.603 116.309 3.294 RESID 150 (K): HA 4.246 4.246 4.130 0.116 RESID 150 (K): CA 60.067 60.067 59.262 0.805 RESID 150 (K): CB 32.762 32.762 32.298 0.464 RESID 150 (K): H 8.164 8.164 8.509 -0.345 RESID 151 (C): N 126.412 126.412 118.844 7.568 RESID 151 (C): HA 4.066 4.066 4.347 -0.281 RESID 151 (C): CA 65.420 65.420 62.552 2.868 RESID 151 (C): CB 30.383 30.383 26.456 3.927 RESID 151 (C): H 9.488 9.488 8.023 1.465 RESID 152 (F): N 121.071 121.071 121.705 -0.634 RESID 152 (F): HA 4.041 4.041 4.029 0.012 RESID 152 (F): CA 61.474 61.474 60.856 0.618 RESID 152 (F): CB 39.555 39.555 38.700 0.855 RESID 152 (F): H 9.542 9.542 9.104 0.438 RESID 153 (E): N 119.668 119.668 119.082 0.586 RESID 153 (E): HA 3.715 3.715 3.676 0.039 RESID 153 (E): CA 59.933 59.933 59.643 0.290 RESID 153 (E): CB 29.487 29.487 29.375 0.112 RESID 153 (E): H 7.981 7.981 8.246 -0.265 RESID 154 (A): N 120.177 120.177 121.501 -1.324 RESID 154 (A): HA 3.874 3.874 4.283 -0.409 RESID 154 (A): CA 55.226 55.226 54.974 0.252 RESID 154 (A): CB 18.061 18.061 18.093 -0.032 RESID 154 (A): H 7.137 7.137 7.484 -0.347 RESID 155 (H): N 119.388 119.388 119.357 0.031 RESID 155 (H): HA 4.043 4.043 4.255 -0.212 RESID 155 (H): CA 59.924 59.924 60.336 -0.412 RESID 155 (H): CB 28.555 28.555 29.889 -1.334 RESID 155 (H): H 8.279 8.279 8.617 -0.338 RESID 156 (Q): N 114.980 114.980 116.584 -1.604 RESID 156 (Q): HA 3.819 3.819 4.308 -0.489 RESID 156 (Q): CA 56.820 56.820 58.079 -1.259 RESID 156 (Q): CB 29.605 29.605 28.666 0.939 RESID 156 (Q): H 8.104 8.104 7.766 0.338 RESID 157 (W): N 118.736 118.736 120.088 -1.352 RESID 157 (W): HA 4.054 4.054 4.458 -0.404 RESID 157 (W): CA 59.578 59.578 58.373 1.205 RESID 157 (W): CB 28.962 28.962 30.577 -1.615 RESID 157 (W): H 7.349 7.349 7.780 -0.431 RESID 158 (F): N 113.516 113.516 119.541 -6.025 RESID 158 (F): HA 4.286 4.286 4.182 0.104 RESID 158 (F): CA 60.789 60.789 59.560 1.229 RESID 158 (F): CB 40.921 40.921 40.165 0.756 RESID 158 (F): H 7.455 7.455 8.245 -0.790 RESID 159 (L): N 118.805 118.805 113.304 5.501 RESID 159 (L): HA 4.181 4.181 4.534 -0.353 RESID 159 (L): CA 53.838 53.838 53.895 -0.057 RESID 159 (L): CB 44.243 44.243 44.548 -0.305 RESID 159 (L): H 7.833 7.833 7.655 0.178 RESID 160 (K): N 120.854 120.854 118.521 2.333 RESID 160 (K): HA 4.242 4.242 4.549 -0.307 RESID 160 (K): CA 55.141 55.141 55.643 -0.502 RESID 160 (K): CB 31.192 31.192 32.424 -1.232 RESID 160 (K): H 7.997 7.997 8.235 -0.238 RESID 161 (H): N 122.514 122.514 122.328 0.186 RESID 161 (H): HA 5.115 5.115 4.727 0.388 RESID 161 (H): CA 52.378 52.378 54.848 -2.470 RESID 161 (H): CB 38.129 38.129 33.048 5.081 RESID 161 (H): H 8.289 8.289 8.502 -0.213 RESID 162 (E): N 123.113 123.113 123.441 -0.328 RESID 162 (E): HA 4.571 4.571 4.576 -0.005 RESID 162 (E): CA 56.528 56.528 55.903 0.625 RESID 162 (E): CB 30.271 30.271 30.890 -0.619 RESID 162 (E): H 9.324 9.324 8.734 0.590 RESID 163 (A): N 126.233 126.233 125.852 0.381 RESID 163 (A): HA 5.172 5.172 4.575 0.597 RESID 163 (A): CA 51.676 51.676 51.566 0.110 RESID 163 (A): CB 23.038 23.038 22.592 0.446 RESID 163 (A): H 8.335 8.335 8.534 -0.199 RESID 164 (R): N 118.539 118.539 118.749 -0.210 RESID 164 (R): HA 5.307 5.307 4.972 0.335 RESID 164 (R): CA 53.204 53.204 52.024 1.180 RESID 164 (R): CB 32.570 32.570 31.669 0.901 RESID 164 (R): H 8.960 8.960 7.830 1.130 RESID 165 (P): HA 4.421 4.421 3.516 0.905 RESID 165 (P): CA 62.259 62.259 62.099 0.160 RESID 165 (P): CB 32.121 32.121 32.080 0.041 RESID 166 (L): N 121.733 121.733 119.927 1.806 RESID 166 (L): HA 4.018 4.018 4.392 -0.374 RESID 166 (L): CA 55.981 55.981 54.241 1.740 RESID 166 (L): CB 41.888 41.888 41.708 0.180 RESID 166 (L): H 7.720 7.720 7.732 -0.012 RESID 167 (A): N 122.477 122.477 121.147 1.330 RESID 167 (A): HA 4.332 4.332 4.261 0.071 RESID 167 (A): CA 52.185 52.185 52.088 0.097 RESID 167 (A): CB 19.634 19.634 19.407 0.228 RESID 167 (A): H 7.988 7.988 7.437 0.551 N HA C CA CB H RESID 120 (R): 2.233 -0.111 ----- 0.501 -0.565 0.370 RESID 121 (Q): 0.564 -0.307 ----- 0.841 -1.155 0.245 RESID 122 (I): 0.565 -0.443 ----- -0.117 0.796 -0.185 RESID 123 (V): 2.098 -0.346 ----- 1.481 -0.704 0.140 RESID 124 (D): 4.069 0.077 ----- -0.083 0.206 -0.129 RESID 125 (A): -4.260 -0.160 ----- 1.592 0.705 -0.229 RESID 126 (Q): -2.107 0.253 ----- -0.214 2.415 0.644 RESID 127 (A): -1.655 0.427 ----- -0.785 1.170 -0.083 RESID 128 (V): 5.136 0.033 ----- 0.534 0.171 0.602 RESID 129 (C): 5.110 -0.489 ----- -1.616 2.912 0.599 RESID 130 (T): ----- -0.300 ----- 1.647 1.043 ----- RESID 131 (R): 1.788 -0.259 ----- 1.117 -0.599 0.541 RESID 132 (C): -0.183 0.488 ----- -0.994 5.442 0.146 RESID 133 (K): 1.188 0.095 ----- 0.772 -1.422 -0.322 RESID 134 (E): 6.157 0.114 ----- 0.970 -0.773 0.832 RESID 135 (S): 2.524 0.100 ----- 2.335 1.392 0.085 RESID 136 (A): 2.902 -0.762 ----- 0.447 -1.321 0.363 RESID 137 (D): -4.556 -0.099 ----- 1.240 4.634 -0.804 RESID 138 (F): 0.252 0.112 ----- 0.172 1.959 0.980 RESID 139 (W): -2.183 -0.126 ----- 0.201 0.968 -0.158 RESID 140 (C): 1.699 0.126 ----- -1.859 3.179 -0.782 RESID 141 (F): 0.752 -0.622 ----- 0.190 -0.358 0.020 RESID 142 (E): 2.625 -0.275 ----- 0.600 -0.737 -0.495 RESID 143 (C): 6.133 -0.361 ----- 3.453 2.802 0.443 RESID 144 (E): -1.141 ----- ----- -0.708 0.192 -0.889 RESID 145 (Q): -0.504 -0.041 ----- 0.713 1.749 -1.384 RESID 146 (L): 2.287 0.174 ----- -0.763 0.604 -0.406 RESID 147 (L): 0.224 ----- ----- 0.143 2.483 0.807 RESID 148 (C): 2.730 0.394 ----- 1.698 3.120 1.234 RESID 149 (A): -1.647 0.366 ----- 0.613 0.230 1.317 RESID 150 (K): 3.294 0.116 ----- 0.805 0.464 -0.345 RESID 151 (C): 7.568 -0.281 ----- 2.868 3.927 1.465 RESID 152 (F): -0.634 0.012 ----- 0.618 0.855 0.438 RESID 153 (E): 0.586 0.039 ----- 0.290 0.112 -0.265 RESID 154 (A): -1.324 -0.409 ----- 0.252 -0.032 -0.347 RESID 155 (H): 0.031 -0.212 ----- -0.412 -1.334 -0.338 RESID 156 (Q): -1.604 -0.489 ----- -1.259 0.939 0.338 RESID 157 (W): -1.352 -0.404 ----- 1.205 -1.615 -0.431 RESID 158 (F): -6.025 0.104 ----- 1.229 0.756 -0.790 RESID 159 (L): 5.501 -0.353 ----- -0.057 -0.305 0.178 RESID 160 (K): 2.333 -0.307 ----- -0.502 -1.232 -0.238 RESID 161 (H): 0.186 0.388 ----- -2.470 5.081 -0.213 RESID 162 (E): -0.328 -0.005 ----- 0.625 -0.619 0.590 RESID 163 (A): 0.381 0.597 ----- 0.110 0.446 -0.199 RESID 164 (R): -0.210 0.335 ----- 1.180 0.901 1.130 RESID 165 (P): ----- 0.905 ----- 0.160 0.041 ----- RESID 166 (L): 1.806 -0.374 ----- 1.740 0.180 -0.012 RESID 167 (A): 1.330 0.071 ----- 0.097 0.228 0.551 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 46 Average Difference: -0.964 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 47 Average Difference: 0.041 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 49 Average Difference: -0.412 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.879 ppm Count: 49 Average Difference: -0.824 +/- 1.706 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 46 Average Difference: -0.109 +/- 0.622 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.624 -0.126 RESID 119 (S): CA 58.552 58.552 57.731 0.821 RESID 119 (S): CB 64.262 64.262 64.596 -0.334 RESID 120 (R): N 122.938 122.938 120.616 2.322 RESID 120 (R): HA 4.250 4.250 4.184 0.066 RESID 120 (R): CA 56.516 56.516 56.949 -0.433 RESID 120 (R): CB 30.959 30.959 29.524 1.435 RESID 120 (R): H 8.444 8.444 8.404 0.040 RESID 121 (Q): N 122.309 122.309 117.886 4.423 RESID 121 (Q): HA 4.250 4.250 4.377 -0.127 RESID 121 (Q): CA 56.222 56.222 55.494 0.728 RESID 121 (Q): CB 29.382 29.382 29.673 -0.291 RESID 121 (Q): H 8.400 8.400 7.904 0.496 RESID 122 (I): N 122.804 122.804 115.772 7.032 RESID 122 (I): HA 4.067 4.067 4.510 -0.443 RESID 122 (I): CA 61.266 61.266 60.494 0.772 RESID 122 (I): CB 38.646 38.646 39.777 -1.131 RESID 122 (I): H 8.131 8.131 8.138 -0.007 RESID 123 (V): N 123.773 123.773 124.681 -0.908 RESID 123 (V): HA 4.045 4.045 4.058 -0.013 RESID 123 (V): CA 62.321 62.321 62.395 -0.074 RESID 123 (V): CB 32.993 32.993 30.526 2.467 RESID 123 (V): H 8.087 8.087 8.400 -0.313 RESID 124 (D): N 124.000 124.000 124.489 -0.489 RESID 124 (D): HA 4.521 4.521 4.551 -0.030 RESID 124 (D): CA 54.446 54.446 55.066 -0.620 RESID 124 (D): CB 41.477 41.477 42.245 -0.768 RESID 124 (D): H 8.202 8.202 7.735 0.467 RESID 125 (A): N 123.995 123.995 127.268 -3.273 RESID 125 (A): HA 4.211 4.211 4.410 -0.199 RESID 125 (A): CA 53.047 53.047 52.296 0.751 RESID 125 (A): CB 19.371 19.371 19.137 0.234 RESID 125 (A): H 8.166 8.166 8.375 -0.209 RESID 126 (Q): N 118.018 118.018 117.255 0.763 RESID 126 (Q): HA 4.251 4.251 4.340 -0.089 RESID 126 (Q): CA 55.763 55.763 55.533 0.230 RESID 126 (Q): CB 29.465 29.465 29.640 -0.175 RESID 126 (Q): H 8.230 8.230 7.449 0.781 RESID 127 (A): N 125.931 125.931 124.401 1.530 RESID 127 (A): HA 4.366 4.366 4.660 -0.294 RESID 127 (A): CA 52.164 52.164 51.535 0.629 RESID 127 (A): CB 19.211 19.211 18.932 0.279 RESID 127 (A): H 8.186 8.186 8.319 -0.133 RESID 128 (V): N 119.197 119.197 114.553 4.644 RESID 128 (V): HA 4.513 4.513 4.482 0.031 RESID 128 (V): CA 60.004 60.004 59.104 0.900 RESID 128 (V): CB 35.031 35.031 34.501 0.530 RESID 128 (V): H 8.088 8.088 7.332 0.756 RESID 129 (C): N 124.743 124.743 119.358 5.385 RESID 129 (C): HA 3.808 3.808 4.363 -0.555 RESID 129 (C): CA 59.537 59.537 61.007 -1.470 RESID 129 (C): CB 31.356 31.356 28.521 2.835 RESID 129 (C): H 9.322 9.322 8.798 0.524 RESID 130 (T): HA 4.032 4.032 4.318 -0.286 RESID 130 (T): CA 66.242 66.242 64.807 1.435 RESID 130 (T): CB 70.094 70.094 69.144 0.950 RESID 131 (R): N 121.745 121.745 120.004 1.741 RESID 131 (R): HA 4.227 4.227 4.379 -0.152 RESID 131 (R): CA 58.744 58.744 58.143 0.601 RESID 131 (R): CB 30.557 30.557 31.157 -0.600 RESID 131 (R): H 8.561 8.561 8.369 0.192 RESID 132 (C): N 118.014 118.014 117.052 0.962 RESID 132 (C): HA 4.878 4.878 4.536 0.342 RESID 132 (C): CA 59.151 59.151 58.570 0.581 RESID 132 (C): CB 33.078 33.078 27.974 5.104 RESID 132 (C): H 8.109 8.109 8.054 0.055 RESID 133 (K): N 116.830 116.830 117.603 -0.773 RESID 133 (K): HA 4.120 4.120 4.213 -0.093 RESID 133 (K): CA 58.598 58.598 57.808 0.790 RESID 133 (K): CB 29.610 29.610 30.655 -1.046 RESID 133 (K): H 7.904 7.904 8.223 -0.319 RESID 134 (E): N 120.535 120.535 115.070 5.465 RESID 134 (E): HA 4.487 4.487 4.392 0.095 RESID 134 (E): CA 56.698 56.698 55.385 1.313 RESID 134 (E): CB 30.348 30.348 30.515 -0.167 RESID 134 (E): H 8.310 8.310 7.539 0.771 RESID 135 (S): N 115.563 115.563 113.292 2.271 RESID 135 (S): HA 4.174 4.174 4.094 0.080 RESID 135 (S): CA 60.751 60.751 59.017 1.734 RESID 135 (S): CB 63.244 63.244 61.894 1.350 RESID 135 (S): H 8.742 8.742 8.794 -0.052 RESID 136 (A): N 123.998 123.998 119.267 4.731 RESID 136 (A): HA 3.859 3.859 4.628 -0.769 RESID 136 (A): CA 52.204 52.204 51.726 0.478 RESID 136 (A): CB 21.431 21.431 22.412 -0.981 RESID 136 (A): H 8.009 8.009 7.744 0.265 RESID 137 (D): N 117.156 117.156 123.169 -6.013 RESID 137 (D): HA 4.852 4.852 5.068 -0.216 RESID 137 (D): CA 55.423 55.423 53.958 1.466 RESID 137 (D): CB 47.153 47.153 42.213 4.940 RESID 137 (D): H 8.253 8.253 8.997 -0.744 RESID 138 (F): N 118.473 118.473 118.709 -0.236 RESID 138 (F): HA 4.984 4.984 4.991 -0.007 RESID 138 (F): CA 57.474 57.474 57.323 0.151 RESID 138 (F): CB 45.110 45.110 43.719 1.391 RESID 138 (F): H 8.610 8.610 7.565 1.045 RESID 139 (W): N 121.148 121.148 122.224 -1.076 RESID 139 (W): HA 5.339 5.339 5.369 -0.030 RESID 139 (W): CA 55.393 55.393 55.850 -0.457 RESID 139 (W): CB 33.204 33.204 32.068 1.136 RESID 139 (W): H 9.011 9.011 9.016 -0.005 RESID 140 (C): N 126.463 126.463 124.550 1.913 RESID 140 (C): HA 4.641 4.641 4.468 0.173 RESID 140 (C): CA 58.317 58.317 60.599 -2.282 RESID 140 (C): CB 30.183 30.183 27.227 2.956 RESID 140 (C): H 7.967 7.967 8.866 -0.899 RESID 141 (F): N 127.283 127.283 125.991 1.292 RESID 141 (F): HA 4.030 4.030 4.588 -0.558 RESID 141 (F): CA 61.167 61.167 60.869 0.298 RESID 141 (F): CB 39.627 39.627 39.645 -0.018 RESID 141 (F): H 8.607 8.607 8.257 0.350 RESID 142 (E): N 121.245 121.245 118.711 2.534 RESID 142 (E): HA 4.026 4.026 3.543 0.483 RESID 142 (E): CA 59.668 59.668 58.485 1.183 RESID 142 (E): CB 29.434 29.434 29.899 -0.465 RESID 142 (E): H 8.435 8.435 8.506 -0.071 RESID 143 (C): N 121.811 121.811 115.821 5.990 RESID 143 (C): HA 4.100 4.100 4.494 -0.394 RESID 143 (C): CA 62.538 62.538 59.789 2.749 RESID 143 (C): CB 30.090 30.090 27.542 2.548 RESID 143 (C): H 9.099 9.099 8.509 0.590 RESID 144 (E): N 115.924 115.924 116.009 -0.085 RESID 144 (E): CA 57.164 57.164 57.508 -0.344 RESID 144 (E): CB 26.836 26.836 26.448 0.388 RESID 144 (E): H 7.440 7.440 8.314 -0.874 RESID 145 (Q): N 113.001 113.001 116.251 -3.250 RESID 145 (Q): HA 4.600 4.600 4.675 -0.075 RESID 145 (Q): CA 54.491 54.491 53.983 0.509 RESID 145 (Q): CB 33.422 33.422 33.566 -0.144 RESID 145 (Q): H 6.085 6.085 7.674 -1.589 RESID 146 (L): N 123.312 123.312 121.133 2.179 RESID 146 (L): HA 5.237 5.237 4.867 0.370 RESID 146 (L): CA 53.900 53.900 54.994 -1.094 RESID 146 (L): CB 44.522 44.522 43.428 1.094 RESID 146 (L): H 8.170 8.170 8.620 -0.450 RESID 147 (L): N 121.220 121.220 119.094 2.126 RESID 147 (L): CA 53.817 53.817 53.440 0.377 RESID 147 (L): CB 48.428 48.428 46.783 1.645 RESID 147 (L): H 9.056 9.056 8.477 0.579 RESID 148 (C): N 122.181 122.181 118.031 4.150 RESID 148 (C): HA 5.192 5.192 4.963 0.230 RESID 148 (C): CA 58.887 58.887 56.677 2.210 RESID 148 (C): CB 32.246 32.246 29.670 2.576 RESID 148 (C): H 9.563 9.563 8.465 1.098 RESID 149 (A): N 122.470 122.470 123.976 -1.506 RESID 149 (A): HA 4.367 4.367 4.035 0.332 RESID 149 (A): CA 56.620 56.620 55.765 0.855 RESID 149 (A): CB 18.723 18.723 18.446 0.277 RESID 149 (A): H 9.755 9.755 8.674 1.081 RESID 150 (K): N 119.603 119.603 115.418 4.185 RESID 150 (K): HA 4.246 4.246 4.168 0.078 RESID 150 (K): CA 60.067 60.067 58.786 1.281 RESID 150 (K): CB 32.762 32.762 32.286 0.476 RESID 150 (K): H 8.164 8.164 8.557 -0.393 RESID 151 (C): N 126.412 126.412 118.525 7.887 RESID 151 (C): HA 4.066 4.066 4.572 -0.506 RESID 151 (C): CA 65.420 65.420 61.192 4.228 RESID 151 (C): CB 30.383 30.383 27.568 2.815 RESID 151 (C): H 9.488 9.488 8.129 1.359 RESID 152 (F): N 121.071 121.071 122.004 -0.933 RESID 152 (F): HA 4.041 4.041 4.177 -0.136 RESID 152 (F): CA 61.474 61.474 59.914 1.560 RESID 152 (F): CB 39.555 39.555 38.757 0.798 RESID 152 (F): H 9.542 9.542 9.067 0.475 RESID 153 (E): N 119.668 119.668 119.524 0.144 RESID 153 (E): HA 3.715 3.715 3.535 0.180 RESID 153 (E): CA 59.933 59.933 59.520 0.413 RESID 153 (E): CB 29.487 29.487 29.138 0.349 RESID 153 (E): H 7.981 7.981 7.927 0.054 RESID 154 (A): N 120.177 120.177 119.916 0.261 RESID 154 (A): HA 3.874 3.874 4.334 -0.460 RESID 154 (A): CA 55.226 55.226 54.521 0.705 RESID 154 (A): CB 18.061 18.061 18.141 -0.080 RESID 154 (A): H 7.137 7.137 8.043 -0.906 RESID 155 (H): N 119.388 119.388 119.377 0.011 RESID 155 (H): HA 4.043 4.043 4.577 -0.534 RESID 155 (H): CA 59.924 59.924 58.653 1.271 RESID 155 (H): CB 28.555 28.555 30.099 -1.544 RESID 155 (H): H 8.279 8.279 7.952 0.327 RESID 156 (Q): N 114.980 114.980 118.415 -3.435 RESID 156 (Q): HA 3.819 3.819 4.294 -0.475 RESID 156 (Q): CA 56.820 56.820 58.237 -1.417 RESID 156 (Q): CB 29.605 29.605 28.486 1.119 RESID 156 (Q): H 8.104 8.104 7.874 0.230 RESID 157 (W): N 118.736 118.736 119.241 -0.505 RESID 157 (W): HA 4.054 4.054 4.586 -0.532 RESID 157 (W): CA 59.578 59.578 58.982 0.596 RESID 157 (W): CB 28.962 28.962 30.058 -1.095 RESID 157 (W): H 7.349 7.349 7.785 -0.436 RESID 158 (F): N 113.516 113.516 120.266 -6.750 RESID 158 (F): HA 4.286 4.286 4.208 0.078 RESID 158 (F): CA 60.789 60.789 59.901 0.888 RESID 158 (F): CB 40.921 40.921 39.900 1.021 RESID 158 (F): H 7.455 7.455 7.816 -0.361 RESID 159 (L): N 118.805 118.805 113.812 4.993 RESID 159 (L): HA 4.181 4.181 4.721 -0.540 RESID 159 (L): CA 53.838 53.838 53.625 0.213 RESID 159 (L): CB 44.243 44.243 44.110 0.133 RESID 159 (L): H 7.833 7.833 7.877 -0.044 RESID 160 (K): N 120.854 120.854 118.235 2.619 RESID 160 (K): HA 4.242 4.242 4.612 -0.370 RESID 160 (K): CA 55.141 55.141 55.785 -0.644 RESID 160 (K): CB 31.192 31.192 32.770 -1.578 RESID 160 (K): H 7.997 7.997 8.239 -0.242 RESID 161 (H): N 122.514 122.514 123.709 -1.195 RESID 161 (H): HA 5.115 5.115 4.726 0.389 RESID 161 (H): CA 52.378 52.378 54.975 -2.597 RESID 161 (H): CB 38.129 38.129 33.093 5.036 RESID 161 (H): H 8.289 8.289 8.334 -0.045 RESID 162 (E): N 123.113 123.113 123.549 -0.436 RESID 162 (E): HA 4.571 4.571 4.584 -0.013 RESID 162 (E): CA 56.528 56.528 55.307 1.221 RESID 162 (E): CB 30.271 30.271 31.108 -0.837 RESID 162 (E): H 9.324 9.324 8.338 0.986 RESID 163 (A): N 126.233 126.233 126.617 -0.384 RESID 163 (A): HA 5.172 5.172 4.595 0.577 RESID 163 (A): CA 51.676 51.676 50.988 0.688 RESID 163 (A): CB 23.038 23.038 22.242 0.796 RESID 163 (A): H 8.335 8.335 8.538 -0.203 RESID 164 (R): N 118.539 118.539 118.479 0.060 RESID 164 (R): HA 5.307 5.307 4.850 0.457 RESID 164 (R): CA 53.204 53.204 51.571 1.633 RESID 164 (R): CB 32.570 32.570 30.454 2.116 RESID 164 (R): H 8.960 8.960 7.924 1.036 RESID 165 (P): HA 4.421 4.421 3.234 1.187 RESID 165 (P): CA 62.259 62.259 61.737 0.521 RESID 165 (P): CB 32.121 32.121 32.028 0.093 RESID 166 (L): N 121.733 121.733 118.769 2.964 RESID 166 (L): HA 4.018 4.018 4.324 -0.306 RESID 166 (L): CA 55.981 55.981 55.471 0.510 RESID 166 (L): CB 41.888 41.888 41.747 0.141 RESID 166 (L): H 7.720 7.720 8.135 -0.415 RESID 167 (A): N 122.477 122.477 121.162 1.315 RESID 167 (A): HA 4.332 4.332 4.108 0.224 RESID 167 (A): CA 52.185 52.185 51.952 0.233 RESID 167 (A): CB 19.634 19.634 18.847 0.787 RESID 167 (A): H 7.988 7.988 7.623 0.365 N HA C CA CB H RESID 120 (R): 2.322 0.066 ----- -0.433 1.435 0.040 RESID 121 (Q): 4.423 -0.127 ----- 0.728 -0.291 0.496 RESID 122 (I): 7.032 -0.443 ----- 0.772 -1.131 -0.007 RESID 123 (V): -0.908 -0.013 ----- -0.074 2.467 -0.313 RESID 124 (D): -0.489 -0.030 ----- -0.620 -0.768 0.467 RESID 125 (A): -3.273 -0.199 ----- 0.751 0.234 -0.209 RESID 126 (Q): 0.763 -0.089 ----- 0.230 -0.175 0.781 RESID 127 (A): 1.530 -0.294 ----- 0.629 0.279 -0.133 RESID 128 (V): 4.644 0.031 ----- 0.900 0.530 0.756 RESID 129 (C): 5.385 -0.555 ----- -1.470 2.835 0.524 RESID 130 (T): ----- -0.286 ----- 1.435 0.950 ----- RESID 131 (R): 1.741 -0.152 ----- 0.601 -0.600 0.192 RESID 132 (C): 0.962 0.342 ----- 0.581 5.104 0.055 RESID 133 (K): -0.773 -0.093 ----- 0.790 -1.046 -0.319 RESID 134 (E): 5.465 0.095 ----- 1.313 -0.167 0.771 RESID 135 (S): 2.271 0.080 ----- 1.734 1.350 -0.052 RESID 136 (A): 4.731 -0.769 ----- 0.478 -0.981 0.265 RESID 137 (D): -6.013 -0.216 ----- 1.466 4.940 -0.744 RESID 138 (F): -0.236 -0.007 ----- 0.151 1.391 1.045 RESID 139 (W): -1.076 -0.030 ----- -0.457 1.136 -0.005 RESID 140 (C): 1.913 0.173 ----- -2.282 2.956 -0.899 RESID 141 (F): 1.292 -0.558 ----- 0.298 -0.018 0.350 RESID 142 (E): 2.534 0.483 ----- 1.183 -0.465 -0.071 RESID 143 (C): 5.990 -0.394 ----- 2.749 2.548 0.590 RESID 144 (E): -0.085 ----- ----- -0.344 0.388 -0.874 RESID 145 (Q): -3.250 -0.075 ----- 0.509 -0.144 -1.589 RESID 146 (L): 2.179 0.370 ----- -1.094 1.094 -0.450 RESID 147 (L): 2.126 ----- ----- 0.377 1.645 0.579 RESID 148 (C): 4.150 0.230 ----- 2.210 2.576 1.098 RESID 149 (A): -1.506 0.332 ----- 0.855 0.277 1.081 RESID 150 (K): 4.185 0.078 ----- 1.281 0.476 -0.393 RESID 151 (C): 7.887 -0.506 ----- 4.228 2.815 1.359 RESID 152 (F): -0.933 -0.136 ----- 1.560 0.798 0.475 RESID 153 (E): 0.144 0.180 ----- 0.413 0.349 0.054 RESID 154 (A): 0.261 -0.460 ----- 0.705 -0.080 -0.906 RESID 155 (H): 0.011 -0.534 ----- 1.271 -1.544 0.327 RESID 156 (Q): -3.435 -0.475 ----- -1.417 1.119 0.230 RESID 157 (W): -0.505 -0.532 ----- 0.596 -1.095 -0.436 RESID 158 (F): -6.750 0.078 ----- 0.888 1.021 -0.361 RESID 159 (L): 4.993 -0.540 ----- 0.213 0.133 -0.044 RESID 160 (K): 2.619 -0.370 ----- -0.644 -1.578 -0.242 RESID 161 (H): -1.195 0.389 ----- -2.597 5.036 -0.045 RESID 162 (E): -0.436 -0.013 ----- 1.221 -0.837 0.986 RESID 163 (A): -0.384 0.577 ----- 0.688 0.796 -0.203 RESID 164 (R): 0.060 0.457 ----- 1.633 2.116 1.036 RESID 165 (P): ----- 1.187 ----- 0.521 0.093 ----- RESID 166 (L): 2.964 -0.306 ----- 0.510 0.141 -0.415 RESID 167 (A): 1.315 0.224 ----- 0.233 0.787 0.365 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 46 Average Difference: -1.188 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 47 Average Difference: 0.063 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 49 Average Difference: -0.532 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.766 ppm Count: 49 Average Difference: -0.787 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 46 Average Difference: -0.113 +/- 0.622 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.553 -0.055 RESID 119 (S): CA 58.552 58.552 57.758 0.794 RESID 119 (S): CB 64.262 64.262 64.778 -0.516 RESID 120 (R): N 122.938 122.938 121.920 1.018 RESID 120 (R): HA 4.250 4.250 4.447 -0.197 RESID 120 (R): CA 56.516 56.516 56.592 -0.076 RESID 120 (R): CB 30.959 30.959 31.336 -0.377 RESID 120 (R): H 8.444 8.444 8.453 -0.009 RESID 121 (Q): N 122.309 122.309 122.694 -0.385 RESID 121 (Q): HA 4.250 4.250 4.045 0.205 RESID 121 (Q): CA 56.222 56.222 56.157 0.065 RESID 121 (Q): CB 29.382 29.382 29.205 0.177 RESID 121 (Q): H 8.400 8.400 8.397 0.003 RESID 122 (I): N 122.804 122.804 120.287 2.517 RESID 122 (I): HA 4.067 4.067 4.221 -0.154 RESID 122 (I): CA 61.266 61.266 61.694 -0.428 RESID 122 (I): CB 38.646 38.646 38.395 0.251 RESID 122 (I): H 8.131 8.131 7.851 0.280 RESID 123 (V): N 123.773 123.773 119.708 4.065 RESID 123 (V): HA 4.045 4.045 4.322 -0.277 RESID 123 (V): CA 62.321 62.321 61.332 0.989 RESID 123 (V): CB 32.993 32.993 34.341 -1.348 RESID 123 (V): H 8.087 8.087 7.929 0.158 RESID 124 (D): N 124.000 124.000 123.132 0.868 RESID 124 (D): HA 4.521 4.521 4.445 0.076 RESID 124 (D): CA 54.446 54.446 54.637 -0.191 RESID 124 (D): CB 41.477 41.477 41.230 0.247 RESID 124 (D): H 8.202 8.202 8.409 -0.207 RESID 125 (A): N 123.995 123.995 126.747 -2.752 RESID 125 (A): HA 4.211 4.211 4.344 -0.133 RESID 125 (A): CA 53.047 53.047 52.377 0.671 RESID 125 (A): CB 19.371 19.371 19.436 -0.064 RESID 125 (A): H 8.166 8.166 8.168 -0.002 RESID 126 (Q): N 118.018 118.018 119.560 -1.542 RESID 126 (Q): HA 4.251 4.251 4.426 -0.175 RESID 126 (Q): CA 55.763 55.763 55.181 0.582 RESID 126 (Q): CB 29.465 29.465 30.560 -1.095 RESID 126 (Q): H 8.230 8.230 8.048 0.182 RESID 127 (A): N 125.931 125.931 130.083 -4.152 RESID 127 (A): HA 4.366 4.366 4.629 -0.263 RESID 127 (A): CA 52.164 52.164 51.201 0.963 RESID 127 (A): CB 19.211 19.211 18.834 0.377 RESID 127 (A): H 8.186 8.186 8.592 -0.406 RESID 128 (V): N 119.197 119.197 116.390 2.807 RESID 128 (V): HA 4.513 4.513 4.487 0.026 RESID 128 (V): CA 60.004 60.004 59.026 0.978 RESID 128 (V): CB 35.031 35.031 33.708 1.323 RESID 128 (V): H 8.088 8.088 7.565 0.523 RESID 129 (C): N 124.743 124.743 119.508 5.235 RESID 129 (C): HA 3.808 3.808 4.350 -0.542 RESID 129 (C): CA 59.537 59.537 60.631 -1.094 RESID 129 (C): CB 31.356 31.356 28.778 2.578 RESID 129 (C): H 9.322 9.322 8.382 0.940 RESID 130 (T): HA 4.032 4.032 4.287 -0.255 RESID 130 (T): CA 66.242 66.242 64.995 1.247 RESID 130 (T): CB 70.094 70.094 69.061 1.033 RESID 131 (R): N 121.745 121.745 120.102 1.643 RESID 131 (R): HA 4.227 4.227 4.424 -0.197 RESID 131 (R): CA 58.744 58.744 58.025 0.719 RESID 131 (R): CB 30.557 30.557 30.892 -0.335 RESID 131 (R): H 8.561 8.561 8.135 0.426 RESID 132 (C): N 118.014 118.014 119.128 -1.114 RESID 132 (C): HA 4.878 4.878 4.465 0.413 RESID 132 (C): CA 59.151 59.151 59.378 -0.227 RESID 132 (C): CB 33.078 33.078 27.610 5.468 RESID 132 (C): H 8.109 8.109 7.884 0.225 RESID 133 (K): N 116.830 116.830 119.292 -2.462 RESID 133 (K): HA 4.120 4.120 4.179 -0.059 RESID 133 (K): CA 58.598 58.598 57.854 0.744 RESID 133 (K): CB 29.610 29.610 30.088 -0.478 RESID 133 (K): H 7.904 7.904 8.447 -0.543 RESID 134 (E): N 120.535 120.535 116.236 4.299 RESID 134 (E): HA 4.487 4.487 4.343 0.144 RESID 134 (E): CA 56.698 56.698 55.692 1.006 RESID 134 (E): CB 30.348 30.348 30.923 -0.575 RESID 134 (E): H 8.310 8.310 7.492 0.818 RESID 135 (S): N 115.563 115.563 113.869 1.694 RESID 135 (S): HA 4.174 4.174 4.124 0.050 RESID 135 (S): CA 60.751 60.751 58.817 1.934 RESID 135 (S): CB 63.244 63.244 62.551 0.693 RESID 135 (S): H 8.742 8.742 8.590 0.152 RESID 136 (A): N 123.998 123.998 121.615 2.383 RESID 136 (A): HA 3.859 3.859 4.626 -0.767 RESID 136 (A): CA 52.204 52.204 51.558 0.646 RESID 136 (A): CB 21.431 21.431 22.434 -1.003 RESID 136 (A): H 8.009 8.009 7.643 0.366 RESID 137 (D): N 117.156 117.156 122.589 -5.433 RESID 137 (D): HA 4.852 4.852 4.978 -0.126 RESID 137 (D): CA 55.423 55.423 53.792 1.631 RESID 137 (D): CB 47.153 47.153 41.845 5.308 RESID 137 (D): H 8.253 8.253 8.987 -0.734 RESID 138 (F): N 118.473 118.473 118.306 0.167 RESID 138 (F): HA 4.984 4.984 4.805 0.179 RESID 138 (F): CA 57.474 57.474 57.452 0.022 RESID 138 (F): CB 45.110 45.110 43.495 1.615 RESID 138 (F): H 8.610 8.610 7.508 1.102 RESID 139 (W): N 121.148 121.148 121.872 -0.724 RESID 139 (W): HA 5.339 5.339 5.342 -0.003 RESID 139 (W): CA 55.393 55.393 55.889 -0.496 RESID 139 (W): CB 33.204 33.204 31.733 1.471 RESID 139 (W): H 9.011 9.011 8.437 0.574 RESID 140 (C): N 126.463 126.463 123.715 2.748 RESID 140 (C): HA 4.641 4.641 4.498 0.143 RESID 140 (C): CA 58.317 58.317 60.475 -2.158 RESID 140 (C): CB 30.183 30.183 27.566 2.617 RESID 140 (C): H 7.967 7.967 8.665 -0.698 RESID 141 (F): N 127.283 127.283 125.270 2.013 RESID 141 (F): HA 4.030 4.030 4.613 -0.583 RESID 141 (F): CA 61.167 61.167 61.088 0.079 RESID 141 (F): CB 39.627 39.627 39.939 -0.312 RESID 141 (F): H 8.607 8.607 8.399 0.208 RESID 142 (E): N 121.245 121.245 118.423 2.822 RESID 142 (E): HA 4.026 4.026 4.143 -0.117 RESID 142 (E): CA 59.668 59.668 58.539 1.129 RESID 142 (E): CB 29.434 29.434 29.881 -0.447 RESID 142 (E): H 8.435 8.435 8.722 -0.287 RESID 143 (C): N 121.811 121.811 116.065 5.746 RESID 143 (C): HA 4.100 4.100 4.529 -0.429 RESID 143 (C): CA 62.538 62.538 59.554 2.983 RESID 143 (C): CB 30.090 30.090 27.616 2.474 RESID 143 (C): H 9.099 9.099 8.511 0.588 RESID 144 (E): N 115.924 115.924 115.010 0.914 RESID 144 (E): CA 57.164 57.164 57.411 -0.247 RESID 144 (E): CB 26.836 26.836 26.493 0.343 RESID 144 (E): H 7.440 7.440 8.497 -1.057 RESID 145 (Q): N 113.001 113.001 114.397 -1.396 RESID 145 (Q): HA 4.600 4.600 4.635 -0.035 RESID 145 (Q): CA 54.491 54.491 53.759 0.732 RESID 145 (Q): CB 33.422 33.422 31.841 1.581 RESID 145 (Q): H 6.085 6.085 7.550 -1.465 RESID 146 (L): N 123.312 123.312 121.395 1.917 RESID 146 (L): HA 5.237 5.237 4.832 0.405 RESID 146 (L): CA 53.900 53.900 55.047 -1.147 RESID 146 (L): CB 44.522 44.522 43.416 1.106 RESID 146 (L): H 8.170 8.170 8.639 -0.469 RESID 147 (L): N 121.220 121.220 119.286 1.934 RESID 147 (L): CA 53.817 53.817 53.374 0.443 RESID 147 (L): CB 48.428 48.428 46.496 1.932 RESID 147 (L): H 9.056 9.056 8.192 0.864 RESID 148 (C): N 122.181 122.181 118.158 4.023 RESID 148 (C): HA 5.192 5.192 4.792 0.400 RESID 148 (C): CA 58.887 58.887 56.853 2.034 RESID 148 (C): CB 32.246 32.246 29.449 2.797 RESID 148 (C): H 9.563 9.563 8.399 1.164 RESID 149 (A): N 122.470 122.470 123.984 -1.514 RESID 149 (A): HA 4.367 4.367 4.064 0.303 RESID 149 (A): CA 56.620 56.620 55.794 0.826 RESID 149 (A): CB 18.723 18.723 18.521 0.202 RESID 149 (A): H 9.755 9.755 8.770 0.985 RESID 150 (K): N 119.603 119.603 116.097 3.506 RESID 150 (K): HA 4.246 4.246 4.167 0.079 RESID 150 (K): CA 60.067 60.067 58.582 1.485 RESID 150 (K): CB 32.762 32.762 32.045 0.717 RESID 150 (K): H 8.164 8.164 8.435 -0.271 RESID 151 (C): N 126.412 126.412 118.843 7.569 RESID 151 (C): HA 4.066 4.066 4.505 -0.439 RESID 151 (C): CA 65.420 65.420 61.132 4.288 RESID 151 (C): CB 30.383 30.383 27.115 3.268 RESID 151 (C): H 9.488 9.488 8.084 1.404 RESID 152 (F): N 121.071 121.071 122.200 -1.129 RESID 152 (F): HA 4.041 4.041 4.122 -0.081 RESID 152 (F): CA 61.474 61.474 60.188 1.286 RESID 152 (F): CB 39.555 39.555 38.928 0.627 RESID 152 (F): H 9.542 9.542 9.170 0.372 RESID 153 (E): N 119.668 119.668 119.840 -0.172 RESID 153 (E): HA 3.715 3.715 3.463 0.252 RESID 153 (E): CA 59.933 59.933 59.224 0.709 RESID 153 (E): CB 29.487 29.487 29.151 0.335 RESID 153 (E): H 7.981 7.981 7.833 0.148 RESID 154 (A): N 120.177 120.177 121.418 -1.241 RESID 154 (A): HA 3.874 3.874 3.957 -0.083 RESID 154 (A): CA 55.226 55.226 54.676 0.550 RESID 154 (A): CB 18.061 18.061 17.816 0.245 RESID 154 (A): H 7.137 7.137 7.659 -0.522 RESID 155 (H): N 119.388 119.388 118.351 1.037 RESID 155 (H): HA 4.043 4.043 4.267 -0.224 RESID 155 (H): CA 59.924 59.924 59.532 0.392 RESID 155 (H): CB 28.555 28.555 29.931 -1.377 RESID 155 (H): H 8.279 8.279 8.021 0.258 RESID 156 (Q): N 114.980 114.980 119.307 -4.327 RESID 156 (Q): HA 3.819 3.819 4.243 -0.424 RESID 156 (Q): CA 56.820 56.820 59.039 -2.219 RESID 156 (Q): CB 29.605 29.605 28.517 1.088 RESID 156 (Q): H 8.104 8.104 7.839 0.265 RESID 157 (W): N 118.736 118.736 118.197 0.539 RESID 157 (W): HA 4.054 4.054 4.500 -0.446 RESID 157 (W): CA 59.578 59.578 58.668 0.910 RESID 157 (W): CB 28.962 28.962 30.598 -1.636 RESID 157 (W): H 7.349 7.349 8.368 -1.019 RESID 158 (F): N 113.516 113.516 118.143 -4.627 RESID 158 (F): HA 4.286 4.286 4.429 -0.143 RESID 158 (F): CA 60.789 60.789 60.728 0.061 RESID 158 (F): CB 40.921 40.921 39.807 1.114 RESID 158 (F): H 7.455 7.455 7.857 -0.402 RESID 159 (L): N 118.805 118.805 114.086 4.719 RESID 159 (L): HA 4.181 4.181 4.801 -0.620 RESID 159 (L): CA 53.838 53.838 53.228 0.610 RESID 159 (L): CB 44.243 44.243 43.873 0.370 RESID 159 (L): H 7.833 7.833 8.122 -0.289 RESID 160 (K): N 120.854 120.854 119.293 1.561 RESID 160 (K): HA 4.242 4.242 4.429 -0.187 RESID 160 (K): CA 55.141 55.141 56.213 -1.072 RESID 160 (K): CB 31.192 31.192 32.151 -0.959 RESID 160 (K): H 7.997 7.997 8.339 -0.342 RESID 161 (H): N 122.514 122.514 123.312 -0.798 RESID 161 (H): HA 5.115 5.115 4.780 0.335 RESID 161 (H): CA 52.378 52.378 55.137 -2.759 RESID 161 (H): CB 38.129 38.129 33.247 4.882 RESID 161 (H): H 8.289 8.289 8.414 -0.125 RESID 162 (E): N 123.113 123.113 123.248 -0.135 RESID 162 (E): HA 4.571 4.571 4.636 -0.065 RESID 162 (E): CA 56.528 56.528 55.110 1.418 RESID 162 (E): CB 30.271 30.271 31.749 -1.478 RESID 162 (E): H 9.324 9.324 8.241 1.083 RESID 163 (A): N 126.233 126.233 125.430 0.803 RESID 163 (A): HA 5.172 5.172 4.408 0.764 RESID 163 (A): CA 51.676 51.676 51.584 0.092 RESID 163 (A): CB 23.038 23.038 21.981 1.057 RESID 163 (A): H 8.335 8.335 8.440 -0.105 RESID 164 (R): N 118.539 118.539 119.170 -0.631 RESID 164 (R): HA 5.307 5.307 4.864 0.443 RESID 164 (R): CA 53.204 53.204 51.840 1.364 RESID 164 (R): CB 32.570 32.570 30.362 2.208 RESID 164 (R): H 8.960 8.960 7.571 1.389 RESID 165 (P): HA 4.421 4.421 3.627 0.794 RESID 165 (P): CA 62.259 62.259 61.919 0.340 RESID 165 (P): CB 32.121 32.121 32.045 0.076 RESID 166 (L): N 121.733 121.733 122.345 -0.612 RESID 166 (L): HA 4.018 4.018 4.142 -0.124 RESID 166 (L): CA 55.981 55.981 55.853 0.128 RESID 166 (L): CB 41.888 41.888 41.683 0.205 RESID 166 (L): H 7.720 7.720 7.909 -0.189 RESID 167 (A): N 122.477 122.477 119.919 2.558 RESID 167 (A): HA 4.332 4.332 4.234 0.098 RESID 167 (A): CA 52.185 52.185 51.806 0.379 RESID 167 (A): CB 19.634 19.634 19.398 0.236 RESID 167 (A): H 7.988 7.988 7.378 0.610 N HA C CA CB H RESID 120 (R): 1.018 -0.197 ----- -0.076 -0.377 -0.009 RESID 121 (Q): -0.385 0.205 ----- 0.065 0.177 0.003 RESID 122 (I): 2.517 -0.154 ----- -0.428 0.251 0.280 RESID 123 (V): 4.065 -0.277 ----- 0.989 -1.348 0.158 RESID 124 (D): 0.868 0.076 ----- -0.191 0.247 -0.207 RESID 125 (A): -2.752 -0.133 ----- 0.671 -0.064 -0.002 RESID 126 (Q): -1.542 -0.175 ----- 0.582 -1.095 0.182 RESID 127 (A): -4.152 -0.263 ----- 0.963 0.377 -0.406 RESID 128 (V): 2.807 0.026 ----- 0.978 1.323 0.523 RESID 129 (C): 5.235 -0.542 ----- -1.094 2.578 0.940 RESID 130 (T): ----- -0.255 ----- 1.247 1.033 ----- RESID 131 (R): 1.643 -0.197 ----- 0.719 -0.335 0.426 RESID 132 (C): -1.114 0.413 ----- -0.227 5.468 0.225 RESID 133 (K): -2.462 -0.059 ----- 0.744 -0.478 -0.543 RESID 134 (E): 4.299 0.144 ----- 1.006 -0.575 0.818 RESID 135 (S): 1.694 0.050 ----- 1.934 0.693 0.152 RESID 136 (A): 2.383 -0.767 ----- 0.646 -1.003 0.366 RESID 137 (D): -5.433 -0.126 ----- 1.631 5.308 -0.734 RESID 138 (F): 0.167 0.179 ----- 0.022 1.615 1.102 RESID 139 (W): -0.724 -0.003 ----- -0.496 1.471 0.574 RESID 140 (C): 2.748 0.143 ----- -2.158 2.617 -0.698 RESID 141 (F): 2.013 -0.583 ----- 0.079 -0.312 0.208 RESID 142 (E): 2.822 -0.117 ----- 1.129 -0.447 -0.287 RESID 143 (C): 5.746 -0.429 ----- 2.983 2.474 0.588 RESID 144 (E): 0.914 ----- ----- -0.247 0.343 -1.057 RESID 145 (Q): -1.396 -0.035 ----- 0.732 1.581 -1.465 RESID 146 (L): 1.917 0.405 ----- -1.147 1.106 -0.469 RESID 147 (L): 1.934 ----- ----- 0.443 1.932 0.864 RESID 148 (C): 4.023 0.400 ----- 2.034 2.797 1.164 RESID 149 (A): -1.514 0.303 ----- 0.826 0.202 0.985 RESID 150 (K): 3.506 0.079 ----- 1.485 0.717 -0.271 RESID 151 (C): 7.569 -0.439 ----- 4.288 3.268 1.404 RESID 152 (F): -1.129 -0.081 ----- 1.286 0.627 0.372 RESID 153 (E): -0.172 0.252 ----- 0.709 0.335 0.148 RESID 154 (A): -1.241 -0.083 ----- 0.550 0.245 -0.522 RESID 155 (H): 1.037 -0.224 ----- 0.392 -1.377 0.258 RESID 156 (Q): -4.327 -0.424 ----- -2.219 1.088 0.265 RESID 157 (W): 0.539 -0.446 ----- 0.910 -1.636 -1.019 RESID 158 (F): -4.627 -0.143 ----- 0.061 1.114 -0.402 RESID 159 (L): 4.719 -0.620 ----- 0.610 0.370 -0.289 RESID 160 (K): 1.561 -0.187 ----- -1.072 -0.959 -0.342 RESID 161 (H): -0.798 0.335 ----- -2.759 4.882 -0.125 RESID 162 (E): -0.135 -0.065 ----- 1.418 -1.478 1.083 RESID 163 (A): 0.803 0.764 ----- 0.092 1.057 -0.105 RESID 164 (R): -0.631 0.443 ----- 1.364 2.208 1.389 RESID 165 (P): ----- 0.794 ----- 0.340 0.076 ----- RESID 166 (L): -0.612 -0.124 ----- 0.128 0.205 -0.189 RESID 167 (A): 2.558 0.098 ----- 0.379 0.236 0.610 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 46 Average Difference: -0.782 +/- 2.808 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 47 Average Difference: 0.045 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 49 Average Difference: -0.472 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.800 ppm Count: 49 Average Difference: -0.776 +/- 1.641 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 46 Average Difference: -0.129 +/- 0.654 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.553 -0.055 RESID 119 (S): CA 58.552 58.552 58.600 -0.048 RESID 119 (S): CB 64.262 64.262 63.661 0.601 RESID 120 (R): N 122.938 122.938 119.313 3.625 RESID 120 (R): HA 4.250 4.250 4.572 -0.322 RESID 120 (R): CA 56.516 56.516 56.142 0.374 RESID 120 (R): CB 30.959 30.959 30.702 0.257 RESID 120 (R): H 8.444 8.444 7.661 0.783 RESID 121 (Q): N 122.309 122.309 122.890 -0.581 RESID 121 (Q): HA 4.250 4.250 4.473 -0.223 RESID 121 (Q): CA 56.222 56.222 55.943 0.279 RESID 121 (Q): CB 29.382 29.382 30.070 -0.688 RESID 121 (Q): H 8.400 8.400 8.741 -0.341 RESID 122 (I): N 122.804 122.804 122.509 0.295 RESID 122 (I): HA 4.067 4.067 4.064 0.003 RESID 122 (I): CA 61.266 61.266 61.339 -0.073 RESID 122 (I): CB 38.646 38.646 38.345 0.301 RESID 122 (I): H 8.131 8.131 8.009 0.122 RESID 123 (V): N 123.773 123.773 129.634 -5.861 RESID 123 (V): HA 4.045 4.045 4.215 -0.170 RESID 123 (V): CA 62.321 62.321 61.491 0.830 RESID 123 (V): CB 32.993 32.993 30.805 2.188 RESID 123 (V): H 8.087 8.087 8.585 -0.498 RESID 124 (D): N 124.000 124.000 126.144 -2.144 RESID 124 (D): HA 4.521 4.521 4.760 -0.239 RESID 124 (D): CA 54.446 54.446 54.435 0.011 RESID 124 (D): CB 41.477 41.477 43.947 -2.470 RESID 124 (D): H 8.202 8.202 8.102 0.100 RESID 125 (A): N 123.995 123.995 126.314 -2.319 RESID 125 (A): HA 4.211 4.211 4.197 0.014 RESID 125 (A): CA 53.047 53.047 52.480 0.567 RESID 125 (A): CB 19.371 19.371 19.474 -0.102 RESID 125 (A): H 8.166 8.166 8.353 -0.187 RESID 126 (Q): N 118.018 118.018 116.679 1.339 RESID 126 (Q): HA 4.251 4.251 3.983 0.268 RESID 126 (Q): CA 55.763 55.763 56.618 -0.855 RESID 126 (Q): CB 29.465 29.465 28.514 0.951 RESID 126 (Q): H 8.230 8.230 8.378 -0.148 RESID 127 (A): N 125.931 125.931 123.284 2.647 RESID 127 (A): HA 4.366 4.366 4.486 -0.120 RESID 127 (A): CA 52.164 52.164 51.622 0.542 RESID 127 (A): CB 19.211 19.211 19.197 0.014 RESID 127 (A): H 8.186 8.186 8.382 -0.196 RESID 128 (V): N 119.197 119.197 111.229 7.968 RESID 128 (V): HA 4.513 4.513 4.529 -0.016 RESID 128 (V): CA 60.004 60.004 58.837 1.167 RESID 128 (V): CB 35.031 35.031 34.907 0.124 RESID 128 (V): H 8.088 8.088 7.507 0.581 RESID 129 (C): N 124.743 124.743 119.973 4.770 RESID 129 (C): HA 3.808 3.808 4.228 -0.419 RESID 129 (C): CA 59.537 59.537 60.899 -1.362 RESID 129 (C): CB 31.356 31.356 28.116 3.240 RESID 129 (C): H 9.322 9.322 8.772 0.550 RESID 130 (T): HA 4.032 4.032 4.226 -0.194 RESID 130 (T): CA 66.242 66.242 65.049 1.193 RESID 130 (T): CB 70.094 70.094 68.937 1.157 RESID 131 (R): N 121.745 121.745 119.976 1.769 RESID 131 (R): HA 4.227 4.227 4.420 -0.193 RESID 131 (R): CA 58.744 58.744 57.864 0.880 RESID 131 (R): CB 30.557 30.557 31.252 -0.695 RESID 131 (R): H 8.561 8.561 8.050 0.511 RESID 132 (C): N 118.014 118.014 117.390 0.624 RESID 132 (C): HA 4.878 4.878 4.481 0.397 RESID 132 (C): CA 59.151 59.151 59.297 -0.146 RESID 132 (C): CB 33.078 33.078 27.506 5.572 RESID 132 (C): H 8.109 8.109 8.098 0.011 RESID 133 (K): N 116.830 116.830 117.925 -1.095 RESID 133 (K): HA 4.120 4.120 4.058 0.062 RESID 133 (K): CA 58.598 58.598 57.923 0.675 RESID 133 (K): CB 29.610 29.610 30.706 -1.097 RESID 133 (K): H 7.904 7.904 8.111 -0.207 RESID 134 (E): N 120.535 120.535 115.397 5.138 RESID 134 (E): HA 4.487 4.487 4.385 0.102 RESID 134 (E): CA 56.698 56.698 55.745 0.953 RESID 134 (E): CB 30.348 30.348 30.830 -0.482 RESID 134 (E): H 8.310 8.310 7.450 0.860 RESID 135 (S): N 115.563 115.563 112.844 2.719 RESID 135 (S): HA 4.174 4.174 4.081 0.093 RESID 135 (S): CA 60.751 60.751 58.392 2.359 RESID 135 (S): CB 63.244 63.244 61.929 1.315 RESID 135 (S): H 8.742 8.742 8.627 0.115 RESID 136 (A): N 123.998 123.998 121.417 2.581 RESID 136 (A): HA 3.859 3.859 4.619 -0.760 RESID 136 (A): CA 52.204 52.204 51.501 0.703 RESID 136 (A): CB 21.431 21.431 22.432 -1.001 RESID 136 (A): H 8.009 8.009 7.611 0.398 RESID 137 (D): N 117.156 117.156 121.852 -4.696 RESID 137 (D): HA 4.852 4.852 4.873 -0.021 RESID 137 (D): CA 55.423 55.423 53.951 1.472 RESID 137 (D): CB 47.153 47.153 42.304 4.848 RESID 137 (D): H 8.253 8.253 9.000 -0.747 RESID 138 (F): N 118.473 118.473 119.095 -0.622 RESID 138 (F): HA 4.984 4.984 5.058 -0.074 RESID 138 (F): CA 57.474 57.474 57.042 0.432 RESID 138 (F): CB 45.110 45.110 43.519 1.591 RESID 138 (F): H 8.610 8.610 7.546 1.064 RESID 139 (W): N 121.148 121.148 124.062 -2.914 RESID 139 (W): HA 5.339 5.339 5.299 0.040 RESID 139 (W): CA 55.393 55.393 55.002 0.391 RESID 139 (W): CB 33.204 33.204 32.516 0.688 RESID 139 (W): H 9.011 9.011 9.235 -0.224 RESID 140 (C): N 126.463 126.463 125.281 1.182 RESID 140 (C): HA 4.641 4.641 4.375 0.266 RESID 140 (C): CA 58.317 58.317 60.042 -1.725 RESID 140 (C): CB 30.183 30.183 27.034 3.149 RESID 140 (C): H 7.967 7.967 8.986 -1.019 RESID 141 (F): N 127.283 127.283 126.824 0.459 RESID 141 (F): HA 4.030 4.030 4.397 -0.367 RESID 141 (F): CA 61.167 61.167 60.565 0.602 RESID 141 (F): CB 39.627 39.627 39.305 0.322 RESID 141 (F): H 8.607 8.607 8.697 -0.090 RESID 142 (E): N 121.245 121.245 118.750 2.495 RESID 142 (E): HA 4.026 4.026 4.315 -0.289 RESID 142 (E): CA 59.668 59.668 58.955 0.713 RESID 142 (E): CB 29.434 29.434 30.116 -0.681 RESID 142 (E): H 8.435 8.435 8.578 -0.143 RESID 143 (C): N 121.811 121.811 116.668 5.143 RESID 143 (C): HA 4.100 4.100 4.493 -0.393 RESID 143 (C): CA 62.538 62.538 59.731 2.807 RESID 143 (C): CB 30.090 30.090 26.931 3.159 RESID 143 (C): H 9.099 9.099 8.510 0.589 RESID 144 (E): N 115.924 115.924 115.254 0.670 RESID 144 (E): CA 57.164 57.164 57.596 -0.432 RESID 144 (E): CB 26.836 26.836 26.463 0.373 RESID 144 (E): H 7.440 7.440 8.754 -1.314 RESID 145 (Q): N 113.001 113.001 113.489 -0.488 RESID 145 (Q): HA 4.600 4.600 4.746 -0.146 RESID 145 (Q): CA 54.491 54.491 53.456 1.035 RESID 145 (Q): CB 33.422 33.422 31.853 1.569 RESID 145 (Q): H 6.085 6.085 7.566 -1.481 RESID 146 (L): N 123.312 123.312 121.136 2.176 RESID 146 (L): HA 5.237 5.237 4.720 0.517 RESID 146 (L): CA 53.900 53.900 55.151 -1.251 RESID 146 (L): CB 44.522 44.522 43.447 1.075 RESID 146 (L): H 8.170 8.170 8.594 -0.424 RESID 147 (L): N 121.220 121.220 119.213 2.007 RESID 147 (L): CA 53.817 53.817 53.502 0.315 RESID 147 (L): CB 48.428 48.428 46.663 1.765 RESID 147 (L): H 9.056 9.056 8.303 0.753 RESID 148 (C): N 122.181 122.181 118.400 3.781 RESID 148 (C): HA 5.192 5.192 4.822 0.370 RESID 148 (C): CA 58.887 58.887 56.919 1.968 RESID 148 (C): CB 32.246 32.246 29.467 2.779 RESID 148 (C): H 9.563 9.563 8.475 1.088 RESID 149 (A): N 122.470 122.470 124.428 -1.958 RESID 149 (A): HA 4.367 4.367 4.094 0.273 RESID 149 (A): CA 56.620 56.620 55.804 0.816 RESID 149 (A): CB 18.723 18.723 18.546 0.177 RESID 149 (A): H 9.755 9.755 8.814 0.941 RESID 150 (K): N 119.603 119.603 116.041 3.562 RESID 150 (K): HA 4.246 4.246 4.194 0.052 RESID 150 (K): CA 60.067 60.067 58.892 1.175 RESID 150 (K): CB 32.762 32.762 32.228 0.534 RESID 150 (K): H 8.164 8.164 8.514 -0.350 RESID 151 (C): N 126.412 126.412 118.949 7.463 RESID 151 (C): HA 4.066 4.066 4.540 -0.474 RESID 151 (C): CA 65.420 65.420 61.609 3.811 RESID 151 (C): CB 30.383 30.383 27.031 3.352 RESID 151 (C): H 9.488 9.488 8.290 1.198 RESID 152 (F): N 121.071 121.071 122.145 -1.074 RESID 152 (F): HA 4.041 4.041 4.143 -0.102 RESID 152 (F): CA 61.474 61.474 60.069 1.405 RESID 152 (F): CB 39.555 39.555 38.910 0.645 RESID 152 (F): H 9.542 9.542 9.037 0.505 RESID 153 (E): N 119.668 119.668 119.902 -0.234 RESID 153 (E): HA 3.715 3.715 3.482 0.233 RESID 153 (E): CA 59.933 59.933 59.520 0.412 RESID 153 (E): CB 29.487 29.487 29.203 0.284 RESID 153 (E): H 7.981 7.981 7.976 0.005 RESID 154 (A): N 120.177 120.177 120.920 -0.743 RESID 154 (A): HA 3.874 3.874 4.208 -0.334 RESID 154 (A): CA 55.226 55.226 54.737 0.489 RESID 154 (A): CB 18.061 18.061 18.164 -0.103 RESID 154 (A): H 7.137 7.137 7.827 -0.690 RESID 155 (H): N 119.388 119.388 118.967 0.421 RESID 155 (H): HA 4.043 4.043 4.520 -0.477 RESID 155 (H): CA 59.924 59.924 59.202 0.722 RESID 155 (H): CB 28.555 28.555 29.985 -1.431 RESID 155 (H): H 8.279 8.279 7.951 0.328 RESID 156 (Q): N 114.980 114.980 118.217 -3.237 RESID 156 (Q): HA 3.819 3.819 4.119 -0.300 RESID 156 (Q): CA 56.820 56.820 58.572 -1.752 RESID 156 (Q): CB 29.605 29.605 28.733 0.872 RESID 156 (Q): H 8.104 8.104 8.101 0.003 RESID 157 (W): N 118.736 118.736 119.696 -0.960 RESID 157 (W): HA 4.054 4.054 4.502 -0.448 RESID 157 (W): CA 59.578 59.578 59.432 0.146 RESID 157 (W): CB 28.962 28.962 29.857 -0.895 RESID 157 (W): H 7.349 7.349 8.005 -0.656 RESID 158 (F): N 113.516 113.516 117.678 -4.162 RESID 158 (F): HA 4.286 4.286 4.319 -0.033 RESID 158 (F): CA 60.789 60.789 58.987 1.802 RESID 158 (F): CB 40.921 40.921 40.546 0.375 RESID 158 (F): H 7.455 7.455 7.907 -0.452 RESID 159 (L): N 118.805 118.805 113.675 5.130 RESID 159 (L): HA 4.181 4.181 4.514 -0.333 RESID 159 (L): CA 53.838 53.838 53.663 0.175 RESID 159 (L): CB 44.243 44.243 42.840 1.403 RESID 159 (L): H 7.833 7.833 7.691 0.142 RESID 160 (K): N 120.854 120.854 118.327 2.527 RESID 160 (K): HA 4.242 4.242 4.579 -0.337 RESID 160 (K): CA 55.141 55.141 55.575 -0.434 RESID 160 (K): CB 31.192 31.192 32.686 -1.494 RESID 160 (K): H 7.997 7.997 8.132 -0.135 RESID 161 (H): N 122.514 122.514 122.426 0.088 RESID 161 (H): HA 5.115 5.115 4.713 0.402 RESID 161 (H): CA 52.378 52.378 55.575 -3.197 RESID 161 (H): CB 38.129 38.129 33.036 5.093 RESID 161 (H): H 8.289 8.289 8.541 -0.252 RESID 162 (E): N 123.113 123.113 124.786 -1.673 RESID 162 (E): HA 4.571 4.571 4.608 -0.037 RESID 162 (E): CA 56.528 56.528 55.787 0.741 RESID 162 (E): CB 30.271 30.271 30.841 -0.570 RESID 162 (E): H 9.324 9.324 8.762 0.562 RESID 163 (A): N 126.233 126.233 126.379 -0.146 RESID 163 (A): HA 5.172 5.172 4.887 0.285 RESID 163 (A): CA 51.676 51.676 50.859 0.817 RESID 163 (A): CB 23.038 23.038 22.399 0.638 RESID 163 (A): H 8.335 8.335 8.553 -0.218 RESID 164 (R): N 118.539 118.539 118.961 -0.422 RESID 164 (R): HA 5.307 5.307 5.014 0.293 RESID 164 (R): CA 53.204 53.204 52.331 0.872 RESID 164 (R): CB 32.570 32.570 31.668 0.902 RESID 164 (R): H 8.960 8.960 8.120 0.840 RESID 165 (P): HA 4.421 4.421 3.776 0.645 RESID 165 (P): CA 62.259 62.259 62.178 0.081 RESID 165 (P): CB 32.121 32.121 31.924 0.197 RESID 166 (L): N 121.733 121.733 121.698 0.035 RESID 166 (L): HA 4.018 4.018 4.212 -0.194 RESID 166 (L): CA 55.981 55.981 54.847 1.134 RESID 166 (L): CB 41.888 41.888 41.586 0.302 RESID 166 (L): H 7.720 7.720 8.393 -0.673 RESID 167 (A): N 122.477 122.477 121.576 0.901 RESID 167 (A): HA 4.332 4.332 4.020 0.312 RESID 167 (A): CA 52.185 52.185 52.655 -0.470 RESID 167 (A): CB 19.634 19.634 19.168 0.466 RESID 167 (A): H 7.988 7.988 7.346 0.642 N HA C CA CB H RESID 120 (R): 3.625 -0.322 ----- 0.374 0.257 0.783 RESID 121 (Q): -0.581 -0.223 ----- 0.279 -0.688 -0.341 RESID 122 (I): 0.295 0.003 ----- -0.073 0.301 0.122 RESID 123 (V): -5.861 -0.170 ----- 0.830 2.188 -0.498 RESID 124 (D): -2.144 -0.239 ----- 0.011 -2.470 0.100 RESID 125 (A): -2.319 0.014 ----- 0.567 -0.102 -0.187 RESID 126 (Q): 1.339 0.268 ----- -0.855 0.951 -0.148 RESID 127 (A): 2.647 -0.120 ----- 0.542 0.014 -0.196 RESID 128 (V): 7.968 -0.016 ----- 1.167 0.124 0.581 RESID 129 (C): 4.770 -0.419 ----- -1.362 3.240 0.550 RESID 130 (T): ----- -0.194 ----- 1.193 1.157 ----- RESID 131 (R): 1.769 -0.193 ----- 0.880 -0.695 0.511 RESID 132 (C): 0.624 0.397 ----- -0.146 5.572 0.011 RESID 133 (K): -1.095 0.062 ----- 0.675 -1.097 -0.207 RESID 134 (E): 5.138 0.102 ----- 0.953 -0.482 0.860 RESID 135 (S): 2.719 0.093 ----- 2.359 1.315 0.115 RESID 136 (A): 2.581 -0.760 ----- 0.703 -1.001 0.398 RESID 137 (D): -4.696 -0.021 ----- 1.472 4.848 -0.747 RESID 138 (F): -0.622 -0.074 ----- 0.432 1.591 1.064 RESID 139 (W): -2.914 0.040 ----- 0.391 0.688 -0.224 RESID 140 (C): 1.182 0.266 ----- -1.725 3.149 -1.019 RESID 141 (F): 0.459 -0.367 ----- 0.602 0.322 -0.090 RESID 142 (E): 2.495 -0.289 ----- 0.713 -0.681 -0.143 RESID 143 (C): 5.143 -0.393 ----- 2.807 3.159 0.589 RESID 144 (E): 0.670 ----- ----- -0.432 0.373 -1.314 RESID 145 (Q): -0.488 -0.146 ----- 1.035 1.569 -1.481 RESID 146 (L): 2.176 0.517 ----- -1.251 1.075 -0.424 RESID 147 (L): 2.007 ----- ----- 0.315 1.765 0.753 RESID 148 (C): 3.781 0.370 ----- 1.968 2.779 1.088 RESID 149 (A): -1.958 0.273 ----- 0.816 0.177 0.941 RESID 150 (K): 3.562 0.052 ----- 1.175 0.534 -0.350 RESID 151 (C): 7.463 -0.474 ----- 3.811 3.352 1.198 RESID 152 (F): -1.074 -0.102 ----- 1.405 0.645 0.505 RESID 153 (E): -0.234 0.233 ----- 0.412 0.284 0.005 RESID 154 (A): -0.743 -0.334 ----- 0.489 -0.103 -0.690 RESID 155 (H): 0.421 -0.477 ----- 0.722 -1.431 0.328 RESID 156 (Q): -3.237 -0.300 ----- -1.752 0.872 0.003 RESID 157 (W): -0.960 -0.448 ----- 0.146 -0.895 -0.656 RESID 158 (F): -4.162 -0.033 ----- 1.802 0.375 -0.452 RESID 159 (L): 5.130 -0.333 ----- 0.175 1.403 0.142 RESID 160 (K): 2.527 -0.337 ----- -0.434 -1.494 -0.135 RESID 161 (H): 0.088 0.402 ----- -3.197 5.093 -0.252 RESID 162 (E): -1.673 -0.037 ----- 0.741 -0.570 0.562 RESID 163 (A): -0.146 0.285 ----- 0.817 0.638 -0.218 RESID 164 (R): -0.422 0.293 ----- 0.872 0.902 0.840 RESID 165 (P): ----- 0.645 ----- 0.081 0.197 ----- RESID 166 (L): 0.035 -0.194 ----- 1.134 0.302 -0.673 RESID 167 (A): 0.901 0.312 ----- -0.470 0.466 0.642 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 46 Average Difference: -0.787 +/- 2.974 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 47 Average Difference: 0.052 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 49 Average Difference: -0.472 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.861 ppm Count: 49 Average Difference: -0.828 +/- 1.684 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 46 Average Difference: -0.049 +/- 0.629 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.488 0.010 RESID 119 (S): CA 58.552 58.552 57.863 0.689 RESID 119 (S): CB 64.262 64.262 64.591 -0.329 RESID 120 (R): N 122.938 122.938 123.334 -0.396 RESID 120 (R): HA 4.250 4.250 4.404 -0.154 RESID 120 (R): CA 56.516 56.516 55.909 0.607 RESID 120 (R): CB 30.959 30.959 30.215 0.744 RESID 120 (R): H 8.444 8.444 8.327 0.117 RESID 121 (Q): N 122.309 122.309 124.285 -1.976 RESID 121 (Q): HA 4.250 4.250 4.234 0.016 RESID 121 (Q): CA 56.222 56.222 56.542 -0.320 RESID 121 (Q): CB 29.382 29.382 29.730 -0.348 RESID 121 (Q): H 8.400 8.400 8.378 0.022 RESID 122 (I): N 122.804 122.804 123.410 -0.606 RESID 122 (I): HA 4.067 4.067 4.229 -0.162 RESID 122 (I): CA 61.266 61.266 60.881 0.385 RESID 122 (I): CB 38.646 38.646 39.153 -0.507 RESID 122 (I): H 8.131 8.131 8.556 -0.425 RESID 123 (V): N 123.773 123.773 125.852 -2.079 RESID 123 (V): HA 4.045 4.045 4.063 -0.018 RESID 123 (V): CA 62.321 62.321 63.322 -1.001 RESID 123 (V): CB 32.993 32.993 32.408 0.585 RESID 123 (V): H 8.087 8.087 8.635 -0.548 RESID 124 (D): N 124.000 124.000 118.531 5.469 RESID 124 (D): HA 4.521 4.521 4.632 -0.111 RESID 124 (D): CA 54.446 54.446 54.339 0.107 RESID 124 (D): CB 41.477 41.477 42.862 -1.385 RESID 124 (D): H 8.202 8.202 7.755 0.447 RESID 125 (A): N 123.995 123.995 125.025 -1.030 RESID 125 (A): HA 4.211 4.211 4.512 -0.301 RESID 125 (A): CA 53.047 53.047 52.195 0.852 RESID 125 (A): CB 19.371 19.371 20.157 -0.785 RESID 125 (A): H 8.166 8.166 8.350 -0.184 RESID 126 (Q): N 118.018 118.018 118.925 -0.907 RESID 126 (Q): HA 4.251 4.251 4.559 -0.308 RESID 126 (Q): CA 55.763 55.763 54.703 1.060 RESID 126 (Q): CB 29.465 29.465 32.357 -2.892 RESID 126 (Q): H 8.230 8.230 8.123 0.107 RESID 127 (A): N 125.931 125.931 125.332 0.599 RESID 127 (A): HA 4.366 4.366 4.666 -0.300 RESID 127 (A): CA 52.164 52.164 51.339 0.825 RESID 127 (A): CB 19.211 19.211 18.444 0.767 RESID 127 (A): H 8.186 8.186 8.518 -0.332 RESID 128 (V): N 119.197 119.197 114.826 4.371 RESID 128 (V): HA 4.513 4.513 4.510 0.003 RESID 128 (V): CA 60.004 60.004 58.576 1.428 RESID 128 (V): CB 35.031 35.031 33.781 1.250 RESID 128 (V): H 8.088 8.088 7.501 0.587 RESID 129 (C): N 124.743 124.743 119.408 5.335 RESID 129 (C): HA 3.808 3.808 4.319 -0.511 RESID 129 (C): CA 59.537 59.537 61.043 -1.506 RESID 129 (C): CB 31.356 31.356 28.601 2.755 RESID 129 (C): H 9.322 9.322 8.783 0.539 RESID 130 (T): HA 4.032 4.032 4.355 -0.323 RESID 130 (T): CA 66.242 66.242 65.366 0.876 RESID 130 (T): CB 70.094 70.094 69.109 0.985 RESID 131 (R): N 121.745 121.745 119.925 1.820 RESID 131 (R): HA 4.227 4.227 4.435 -0.208 RESID 131 (R): CA 58.744 58.744 58.082 0.662 RESID 131 (R): CB 30.557 30.557 31.170 -0.613 RESID 131 (R): H 8.561 8.561 8.185 0.376 RESID 132 (C): N 118.014 118.014 117.357 0.657 RESID 132 (C): HA 4.878 4.878 4.502 0.376 RESID 132 (C): CA 59.151 59.151 59.192 -0.041 RESID 132 (C): CB 33.078 33.078 27.651 5.427 RESID 132 (C): H 8.109 8.109 7.905 0.204 RESID 133 (K): N 116.830 116.830 118.966 -2.136 RESID 133 (K): HA 4.120 4.120 4.145 -0.025 RESID 133 (K): CA 58.598 58.598 57.800 0.798 RESID 133 (K): CB 29.610 29.610 30.453 -0.843 RESID 133 (K): H 7.904 7.904 8.156 -0.252 RESID 134 (E): N 120.535 120.535 115.703 4.832 RESID 134 (E): HA 4.487 4.487 4.372 0.115 RESID 134 (E): CA 56.698 56.698 55.489 1.209 RESID 134 (E): CB 30.348 30.348 30.303 0.045 RESID 134 (E): H 8.310 8.310 7.535 0.775 RESID 135 (S): N 115.563 115.563 113.517 2.046 RESID 135 (S): HA 4.174 4.174 4.111 0.063 RESID 135 (S): CA 60.751 60.751 59.055 1.696 RESID 135 (S): CB 63.244 63.244 62.195 1.049 RESID 135 (S): H 8.742 8.742 8.799 -0.057 RESID 136 (A): N 123.998 123.998 119.609 4.389 RESID 136 (A): HA 3.859 3.859 4.623 -0.764 RESID 136 (A): CA 52.204 52.204 51.409 0.795 RESID 136 (A): CB 21.431 21.431 22.236 -0.805 RESID 136 (A): H 8.009 8.009 7.759 0.250 RESID 137 (D): N 117.156 117.156 122.717 -5.561 RESID 137 (D): HA 4.852 4.852 4.928 -0.076 RESID 137 (D): CA 55.423 55.423 54.008 1.415 RESID 137 (D): CB 47.153 47.153 41.979 5.174 RESID 137 (D): H 8.253 8.253 8.985 -0.732 RESID 138 (F): N 118.473 118.473 118.613 -0.140 RESID 138 (F): HA 4.984 4.984 5.034 -0.050 RESID 138 (F): CA 57.474 57.474 57.254 0.220 RESID 138 (F): CB 45.110 45.110 43.480 1.629 RESID 138 (F): H 8.610 8.610 7.614 0.996 RESID 139 (W): N 121.148 121.148 122.554 -1.406 RESID 139 (W): HA 5.339 5.339 5.397 -0.058 RESID 139 (W): CA 55.393 55.393 55.636 -0.243 RESID 139 (W): CB 33.204 33.204 32.045 1.159 RESID 139 (W): H 9.011 9.011 8.757 0.254 RESID 140 (C): N 126.463 126.463 124.718 1.745 RESID 140 (C): HA 4.641 4.641 4.390 0.251 RESID 140 (C): CA 58.317 58.317 61.029 -2.712 RESID 140 (C): CB 30.183 30.183 27.787 2.397 RESID 140 (C): H 7.967 7.967 8.741 -0.774 RESID 141 (F): N 127.283 127.283 125.529 1.754 RESID 141 (F): HA 4.030 4.030 4.610 -0.580 RESID 141 (F): CA 61.167 61.167 60.450 0.717 RESID 141 (F): CB 39.627 39.627 39.460 0.167 RESID 141 (F): H 8.607 8.607 8.253 0.354 RESID 142 (E): N 121.245 121.245 119.263 1.982 RESID 142 (E): HA 4.026 4.026 3.885 0.141 RESID 142 (E): CA 59.668 59.668 58.729 0.939 RESID 142 (E): CB 29.434 29.434 29.336 0.098 RESID 142 (E): H 8.435 8.435 8.694 -0.259 RESID 143 (C): N 121.811 121.811 115.674 6.137 RESID 143 (C): HA 4.100 4.100 4.508 -0.408 RESID 143 (C): CA 62.538 62.538 59.530 3.008 RESID 143 (C): CB 30.090 30.090 27.221 2.869 RESID 143 (C): H 9.099 9.099 8.535 0.564 RESID 144 (E): N 115.924 115.924 115.211 0.713 RESID 144 (E): CA 57.164 57.164 57.592 -0.427 RESID 144 (E): CB 26.836 26.836 26.939 -0.103 RESID 144 (E): H 7.440 7.440 8.190 -0.750 RESID 145 (Q): N 113.001 113.001 116.892 -3.891 RESID 145 (Q): HA 4.600 4.600 4.560 0.040 RESID 145 (Q): CA 54.491 54.491 55.045 -0.554 RESID 145 (Q): CB 33.422 33.422 32.217 1.205 RESID 145 (Q): H 6.085 6.085 7.736 -1.651 RESID 146 (L): N 123.312 123.312 121.509 1.803 RESID 146 (L): HA 5.237 5.237 4.683 0.554 RESID 146 (L): CA 53.900 53.900 54.776 -0.876 RESID 146 (L): CB 44.522 44.522 43.518 1.004 RESID 146 (L): H 8.170 8.170 8.144 0.026 RESID 147 (L): N 121.220 121.220 120.043 1.177 RESID 147 (L): CA 53.817 53.817 53.417 0.400 RESID 147 (L): CB 48.428 48.428 47.196 1.232 RESID 147 (L): H 9.056 9.056 8.271 0.785 RESID 148 (C): N 122.181 122.181 117.434 4.747 RESID 148 (C): HA 5.192 5.192 4.883 0.309 RESID 148 (C): CA 58.887 58.887 56.755 2.132 RESID 148 (C): CB 32.246 32.246 29.503 2.743 RESID 148 (C): H 9.563 9.563 8.458 1.105 RESID 149 (A): N 122.470 122.470 124.641 -2.171 RESID 149 (A): HA 4.367 4.367 4.058 0.309 RESID 149 (A): CA 56.620 56.620 55.992 0.628 RESID 149 (A): CB 18.723 18.723 18.510 0.213 RESID 149 (A): H 9.755 9.755 8.830 0.925 RESID 150 (K): N 119.603 119.603 116.188 3.415 RESID 150 (K): HA 4.246 4.246 4.129 0.117 RESID 150 (K): CA 60.067 60.067 58.981 1.086 RESID 150 (K): CB 32.762 32.762 32.146 0.616 RESID 150 (K): H 8.164 8.164 8.560 -0.396 RESID 151 (C): N 126.412 126.412 118.652 7.760 RESID 151 (C): HA 4.066 4.066 4.547 -0.481 RESID 151 (C): CA 65.420 65.420 61.420 4.000 RESID 151 (C): CB 30.383 30.383 27.302 3.081 RESID 151 (C): H 9.488 9.488 8.076 1.412 RESID 152 (F): N 121.071 121.071 122.229 -1.158 RESID 152 (F): HA 4.041 4.041 4.075 -0.034 RESID 152 (F): CA 61.474 61.474 60.470 1.004 RESID 152 (F): CB 39.555 39.555 38.662 0.893 RESID 152 (F): H 9.542 9.542 9.103 0.439 RESID 153 (E): N 119.668 119.668 119.829 -0.161 RESID 153 (E): HA 3.715 3.715 3.370 0.345 RESID 153 (E): CA 59.933 59.933 59.214 0.719 RESID 153 (E): CB 29.487 29.487 29.211 0.276 RESID 153 (E): H 7.981 7.981 7.958 0.023 RESID 154 (A): N 120.177 120.177 120.982 -0.805 RESID 154 (A): HA 3.874 3.874 4.227 -0.353 RESID 154 (A): CA 55.226 55.226 54.562 0.664 RESID 154 (A): CB 18.061 18.061 18.027 0.034 RESID 154 (A): H 7.137 7.137 7.359 -0.222 RESID 155 (H): N 119.388 119.388 119.204 0.184 RESID 155 (H): HA 4.043 4.043 4.235 -0.192 RESID 155 (H): CA 59.924 59.924 59.949 -0.025 RESID 155 (H): CB 28.555 28.555 29.847 -1.292 RESID 155 (H): H 8.279 8.279 8.229 0.050 RESID 156 (Q): N 114.980 114.980 117.911 -2.931 RESID 156 (Q): HA 3.819 3.819 4.159 -0.340 RESID 156 (Q): CA 56.820 56.820 58.461 -1.641 RESID 156 (Q): CB 29.605 29.605 28.584 1.021 RESID 156 (Q): H 8.104 8.104 7.796 0.308 RESID 157 (W): N 118.736 118.736 118.575 0.161 RESID 157 (W): HA 4.054 4.054 4.453 -0.399 RESID 157 (W): CA 59.578 59.578 58.796 0.782 RESID 157 (W): CB 28.962 28.962 30.366 -1.404 RESID 157 (W): H 7.349 7.349 7.574 -0.225 RESID 158 (F): N 113.516 113.516 119.190 -5.674 RESID 158 (F): HA 4.286 4.286 4.338 -0.052 RESID 158 (F): CA 60.789 60.789 61.025 -0.236 RESID 158 (F): CB 40.921 40.921 40.112 0.809 RESID 158 (F): H 7.455 7.455 7.790 -0.335 RESID 159 (L): N 118.805 118.805 113.103 5.702 RESID 159 (L): HA 4.181 4.181 4.705 -0.524 RESID 159 (L): CA 53.838 53.838 53.285 0.553 RESID 159 (L): CB 44.243 44.243 43.798 0.445 RESID 159 (L): H 7.833 7.833 7.954 -0.121 RESID 160 (K): N 120.854 120.854 119.029 1.825 RESID 160 (K): HA 4.242 4.242 4.427 -0.185 RESID 160 (K): CA 55.141 55.141 56.000 -0.859 RESID 160 (K): CB 31.192 31.192 31.654 -0.462 RESID 160 (K): H 7.997 7.997 8.201 -0.204 RESID 161 (H): N 122.514 122.514 121.637 0.877 RESID 161 (H): HA 5.115 5.115 4.791 0.324 RESID 161 (H): CA 52.378 52.378 55.733 -3.355 RESID 161 (H): CB 38.129 38.129 33.131 4.998 RESID 161 (H): H 8.289 8.289 8.466 -0.177 RESID 162 (E): N 123.113 123.113 125.092 -1.979 RESID 162 (E): HA 4.571 4.571 4.622 -0.051 RESID 162 (E): CA 56.528 56.528 55.503 1.025 RESID 162 (E): CB 30.271 30.271 30.633 -0.362 RESID 162 (E): H 9.324 9.324 8.679 0.645 RESID 163 (A): N 126.233 126.233 127.016 -0.783 RESID 163 (A): HA 5.172 5.172 4.673 0.499 RESID 163 (A): CA 51.676 51.676 50.839 0.837 RESID 163 (A): CB 23.038 23.038 21.871 1.167 RESID 163 (A): H 8.335 8.335 8.618 -0.283 RESID 164 (R): N 118.539 118.539 118.743 -0.204 RESID 164 (R): HA 5.307 5.307 4.766 0.541 RESID 164 (R): CA 53.204 53.204 51.803 1.401 RESID 164 (R): CB 32.570 32.570 31.167 1.403 RESID 164 (R): H 8.960 8.960 7.682 1.278 RESID 165 (P): HA 4.421 4.421 3.478 0.943 RESID 165 (P): CA 62.259 62.259 62.134 0.125 RESID 165 (P): CB 32.121 32.121 31.977 0.144 RESID 166 (L): N 121.733 121.733 120.167 1.566 RESID 166 (L): HA 4.018 4.018 4.313 -0.295 RESID 166 (L): CA 55.981 55.981 55.392 0.589 RESID 166 (L): CB 41.888 41.888 42.062 -0.174 RESID 166 (L): H 7.720 7.720 8.031 -0.311 RESID 167 (A): N 122.477 122.477 121.358 1.119 RESID 167 (A): HA 4.332 4.332 4.123 0.209 RESID 167 (A): CA 52.185 52.185 52.627 -0.442 RESID 167 (A): CB 19.634 19.634 19.387 0.247 RESID 167 (A): H 7.988 7.988 7.407 0.581 N HA C CA CB H RESID 120 (R): -0.396 -0.154 ----- 0.607 0.744 0.117 RESID 121 (Q): -1.976 0.016 ----- -0.320 -0.348 0.022 RESID 122 (I): -0.606 -0.162 ----- 0.385 -0.507 -0.425 RESID 123 (V): -2.079 -0.018 ----- -1.001 0.585 -0.548 RESID 124 (D): 5.469 -0.111 ----- 0.107 -1.385 0.447 RESID 125 (A): -1.030 -0.301 ----- 0.852 -0.785 -0.184 RESID 126 (Q): -0.907 -0.308 ----- 1.060 -2.892 0.107 RESID 127 (A): 0.599 -0.300 ----- 0.825 0.767 -0.332 RESID 128 (V): 4.371 0.003 ----- 1.428 1.250 0.587 RESID 129 (C): 5.335 -0.511 ----- -1.506 2.755 0.539 RESID 130 (T): ----- -0.323 ----- 0.876 0.985 ----- RESID 131 (R): 1.820 -0.208 ----- 0.662 -0.613 0.376 RESID 132 (C): 0.657 0.376 ----- -0.041 5.427 0.204 RESID 133 (K): -2.136 -0.025 ----- 0.798 -0.843 -0.252 RESID 134 (E): 4.832 0.115 ----- 1.209 0.045 0.775 RESID 135 (S): 2.046 0.063 ----- 1.696 1.049 -0.057 RESID 136 (A): 4.389 -0.764 ----- 0.795 -0.805 0.250 RESID 137 (D): -5.561 -0.076 ----- 1.415 5.174 -0.732 RESID 138 (F): -0.140 -0.050 ----- 0.220 1.629 0.996 RESID 139 (W): -1.406 -0.058 ----- -0.243 1.159 0.254 RESID 140 (C): 1.745 0.251 ----- -2.712 2.397 -0.774 RESID 141 (F): 1.754 -0.580 ----- 0.717 0.167 0.354 RESID 142 (E): 1.982 0.141 ----- 0.939 0.098 -0.259 RESID 143 (C): 6.137 -0.408 ----- 3.008 2.869 0.564 RESID 144 (E): 0.713 ----- ----- -0.427 -0.103 -0.750 RESID 145 (Q): -3.891 0.040 ----- -0.554 1.205 -1.651 RESID 146 (L): 1.803 0.554 ----- -0.876 1.004 0.026 RESID 147 (L): 1.177 ----- ----- 0.400 1.232 0.785 RESID 148 (C): 4.747 0.309 ----- 2.132 2.743 1.105 RESID 149 (A): -2.171 0.309 ----- 0.628 0.213 0.925 RESID 150 (K): 3.415 0.117 ----- 1.086 0.616 -0.396 RESID 151 (C): 7.760 -0.481 ----- 4.000 3.081 1.412 RESID 152 (F): -1.158 -0.034 ----- 1.004 0.893 0.439 RESID 153 (E): -0.161 0.345 ----- 0.719 0.276 0.023 RESID 154 (A): -0.805 -0.353 ----- 0.664 0.034 -0.222 RESID 155 (H): 0.184 -0.192 ----- -0.025 -1.292 0.050 RESID 156 (Q): -2.931 -0.340 ----- -1.641 1.021 0.308 RESID 157 (W): 0.161 -0.399 ----- 0.782 -1.404 -0.225 RESID 158 (F): -5.674 -0.052 ----- -0.236 0.809 -0.335 RESID 159 (L): 5.702 -0.524 ----- 0.553 0.445 -0.121 RESID 160 (K): 1.825 -0.185 ----- -0.859 -0.462 -0.204 RESID 161 (H): 0.877 0.324 ----- -3.355 4.998 -0.177 RESID 162 (E): -1.979 -0.051 ----- 1.025 -0.362 0.645 RESID 163 (A): -0.783 0.499 ----- 0.837 1.167 -0.283 RESID 164 (R): -0.204 0.541 ----- 1.401 1.403 1.278 RESID 165 (P): ----- 0.943 ----- 0.125 0.144 ----- RESID 166 (L): 1.566 -0.295 ----- 0.589 -0.174 -0.311 RESID 167 (A): 1.119 0.209 ----- -0.442 0.247 0.581 DATA CS_STAT_INFO N RMS: 3.062 ppm Count: 46 Average Difference: -0.787 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 47 Average Difference: 0.045 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 49 Average Difference: -0.408 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.788 ppm Count: 49 Average Difference: -0.741 +/- 1.644 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 46 Average Difference: -0.107 +/- 0.594 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.285 0.213 RESID 119 (S): CA 58.552 58.552 58.634 -0.082 RESID 119 (S): CB 64.262 64.262 63.264 0.998 RESID 120 (R): N 122.938 122.938 121.576 1.362 RESID 120 (R): HA 4.250 4.250 4.411 -0.161 RESID 120 (R): CA 56.516 56.516 55.837 0.679 RESID 120 (R): CB 30.959 30.959 30.069 0.890 RESID 120 (R): H 8.444 8.444 7.975 0.469 RESID 121 (Q): N 122.309 122.309 117.847 4.462 RESID 121 (Q): HA 4.250 4.250 4.058 0.192 RESID 121 (Q): CA 56.222 56.222 56.844 -0.622 RESID 121 (Q): CB 29.382 29.382 28.039 1.343 RESID 121 (Q): H 8.400 8.400 8.372 0.028 RESID 122 (I): N 122.804 122.804 116.437 6.367 RESID 122 (I): HA 4.067 4.067 3.808 0.259 RESID 122 (I): CA 61.266 61.266 61.600 -0.334 RESID 122 (I): CB 38.646 38.646 37.536 1.109 RESID 122 (I): H 8.131 8.131 7.605 0.526 RESID 123 (V): N 123.773 123.773 123.271 0.502 RESID 123 (V): HA 4.045 4.045 3.929 0.116 RESID 123 (V): CA 62.321 62.321 62.895 -0.574 RESID 123 (V): CB 32.993 32.993 31.938 1.055 RESID 123 (V): H 8.087 8.087 7.949 0.138 RESID 124 (D): N 124.000 124.000 128.514 -4.514 RESID 124 (D): HA 4.521 4.521 4.631 -0.110 RESID 124 (D): CA 54.446 54.446 52.577 1.869 RESID 124 (D): CB 41.477 41.477 40.054 1.423 RESID 124 (D): H 8.202 8.202 8.473 -0.271 RESID 125 (A): N 123.995 123.995 123.386 0.609 RESID 125 (A): HA 4.211 4.211 3.897 0.314 RESID 125 (A): CA 53.047 53.047 52.885 0.162 RESID 125 (A): CB 19.371 19.371 17.544 1.827 RESID 125 (A): H 8.166 8.166 7.747 0.419 RESID 126 (Q): N 118.018 118.018 116.783 1.235 RESID 126 (Q): HA 4.251 4.251 4.015 0.236 RESID 126 (Q): CA 55.763 55.763 56.721 -0.958 RESID 126 (Q): CB 29.465 29.465 29.227 0.238 RESID 126 (Q): H 8.230 8.230 8.017 0.213 RESID 127 (A): N 125.931 125.931 127.868 -1.937 RESID 127 (A): HA 4.366 4.366 4.501 -0.135 RESID 127 (A): CA 52.164 52.164 51.108 1.056 RESID 127 (A): CB 19.211 19.211 17.852 1.359 RESID 127 (A): H 8.186 8.186 8.454 -0.268 RESID 128 (V): N 119.197 119.197 112.798 6.399 RESID 128 (V): HA 4.513 4.513 4.476 0.037 RESID 128 (V): CA 60.004 60.004 59.678 0.326 RESID 128 (V): CB 35.031 35.031 34.365 0.666 RESID 128 (V): H 8.088 8.088 7.238 0.850 RESID 129 (C): N 124.743 124.743 120.044 4.699 RESID 129 (C): HA 3.808 3.808 4.381 -0.573 RESID 129 (C): CA 59.537 59.537 60.966 -1.429 RESID 129 (C): CB 31.356 31.356 28.565 2.791 RESID 129 (C): H 9.322 9.322 8.775 0.547 RESID 130 (T): HA 4.032 4.032 4.193 -0.161 RESID 130 (T): CA 66.242 66.242 65.552 0.690 RESID 130 (T): CB 70.094 70.094 68.936 1.158 RESID 131 (R): N 121.745 121.745 120.742 1.003 RESID 131 (R): HA 4.227 4.227 4.359 -0.132 RESID 131 (R): CA 58.744 58.744 58.308 0.436 RESID 131 (R): CB 30.557 30.557 30.530 0.027 RESID 131 (R): H 8.561 8.561 7.792 0.769 RESID 132 (C): N 118.014 118.014 117.534 0.480 RESID 132 (C): HA 4.878 4.878 4.395 0.483 RESID 132 (C): CA 59.151 59.151 60.314 -1.163 RESID 132 (C): CB 33.078 33.078 27.671 5.407 RESID 132 (C): H 8.109 8.109 7.995 0.114 RESID 133 (K): N 116.830 116.830 116.655 0.175 RESID 133 (K): HA 4.120 4.120 4.088 0.032 RESID 133 (K): CA 58.598 58.598 57.781 0.817 RESID 133 (K): CB 29.610 29.610 30.830 -1.220 RESID 133 (K): H 7.904 7.904 8.084 -0.180 RESID 134 (E): N 120.535 120.535 115.536 4.999 RESID 134 (E): HA 4.487 4.487 4.362 0.125 RESID 134 (E): CA 56.698 56.698 55.454 1.244 RESID 134 (E): CB 30.348 30.348 30.473 -0.125 RESID 134 (E): H 8.310 8.310 7.527 0.783 RESID 135 (S): N 115.563 115.563 113.626 1.937 RESID 135 (S): HA 4.174 4.174 4.083 0.091 RESID 135 (S): CA 60.751 60.751 58.553 2.198 RESID 135 (S): CB 63.244 63.244 62.338 0.906 RESID 135 (S): H 8.742 8.742 8.759 -0.017 RESID 136 (A): N 123.998 123.998 119.636 4.362 RESID 136 (A): HA 3.859 3.859 4.650 -0.791 RESID 136 (A): CA 52.204 52.204 51.600 0.604 RESID 136 (A): CB 21.431 21.431 22.171 -0.740 RESID 136 (A): H 8.009 8.009 7.743 0.266 RESID 137 (D): N 117.156 117.156 122.951 -5.795 RESID 137 (D): HA 4.852 4.852 4.968 -0.116 RESID 137 (D): CA 55.423 55.423 53.916 1.507 RESID 137 (D): CB 47.153 47.153 41.890 5.263 RESID 137 (D): H 8.253 8.253 8.968 -0.715 RESID 138 (F): N 118.473 118.473 118.885 -0.412 RESID 138 (F): HA 4.984 4.984 4.941 0.043 RESID 138 (F): CA 57.474 57.474 57.440 0.034 RESID 138 (F): CB 45.110 45.110 43.360 1.750 RESID 138 (F): H 8.610 8.610 7.573 1.037 RESID 139 (W): N 121.148 121.148 123.027 -1.879 RESID 139 (W): HA 5.339 5.339 5.379 -0.040 RESID 139 (W): CA 55.393 55.393 55.352 0.041 RESID 139 (W): CB 33.204 33.204 31.891 1.313 RESID 139 (W): H 9.011 9.011 8.481 0.530 RESID 140 (C): N 126.463 126.463 125.121 1.342 RESID 140 (C): HA 4.641 4.641 4.389 0.252 RESID 140 (C): CA 58.317 58.317 60.864 -2.547 RESID 140 (C): CB 30.183 30.183 26.799 3.384 RESID 140 (C): H 7.967 7.967 8.766 -0.799 RESID 141 (F): N 127.283 127.283 127.487 -0.204 RESID 141 (F): HA 4.030 4.030 4.566 -0.536 RESID 141 (F): CA 61.167 61.167 60.861 0.306 RESID 141 (F): CB 39.627 39.627 39.649 -0.022 RESID 141 (F): H 8.607 8.607 8.469 0.138 RESID 142 (E): N 121.245 121.245 118.794 2.451 RESID 142 (E): HA 4.026 4.026 4.248 -0.222 RESID 142 (E): CA 59.668 59.668 59.165 0.503 RESID 142 (E): CB 29.434 29.434 30.138 -0.704 RESID 142 (E): H 8.435 8.435 8.600 -0.165 RESID 143 (C): N 121.811 121.811 116.659 5.152 RESID 143 (C): HA 4.100 4.100 4.473 -0.373 RESID 143 (C): CA 62.538 62.538 60.110 2.428 RESID 143 (C): CB 30.090 30.090 26.841 3.249 RESID 143 (C): H 9.099 9.099 8.566 0.533 RESID 144 (E): N 115.924 115.924 114.997 0.927 RESID 144 (E): CA 57.164 57.164 57.407 -0.242 RESID 144 (E): CB 26.836 26.836 26.446 0.390 RESID 144 (E): H 7.440 7.440 8.382 -0.942 RESID 145 (Q): N 113.001 113.001 114.534 -1.533 RESID 145 (Q): HA 4.600 4.600 4.676 -0.076 RESID 145 (Q): CA 54.491 54.491 54.114 0.377 RESID 145 (Q): CB 33.422 33.422 31.929 1.493 RESID 145 (Q): H 6.085 6.085 7.640 -1.555 RESID 146 (L): N 123.312 123.312 122.542 0.770 RESID 146 (L): HA 5.237 5.237 4.707 0.530 RESID 146 (L): CA 53.900 53.900 54.744 -0.844 RESID 146 (L): CB 44.522 44.522 43.470 1.052 RESID 146 (L): H 8.170 8.170 8.645 -0.475 RESID 147 (L): N 121.220 121.220 119.740 1.480 RESID 147 (L): CA 53.817 53.817 53.285 0.532 RESID 147 (L): CB 48.428 48.428 46.777 1.651 RESID 147 (L): H 9.056 9.056 8.268 0.788 RESID 148 (C): N 122.181 122.181 117.913 4.268 RESID 148 (C): HA 5.192 5.192 4.821 0.371 RESID 148 (C): CA 58.887 58.887 57.049 1.838 RESID 148 (C): CB 32.246 32.246 29.276 2.970 RESID 148 (C): H 9.563 9.563 8.428 1.135 RESID 149 (A): N 122.470 122.470 124.769 -2.299 RESID 149 (A): HA 4.367 4.367 4.074 0.293 RESID 149 (A): CA 56.620 56.620 56.039 0.581 RESID 149 (A): CB 18.723 18.723 18.561 0.162 RESID 149 (A): H 9.755 9.755 8.849 0.906 RESID 150 (K): N 119.603 119.603 116.615 2.988 RESID 150 (K): HA 4.246 4.246 4.161 0.085 RESID 150 (K): CA 60.067 60.067 58.535 1.532 RESID 150 (K): CB 32.762 32.762 32.131 0.631 RESID 150 (K): H 8.164 8.164 8.465 -0.301 RESID 151 (C): N 126.412 126.412 118.247 8.165 RESID 151 (C): HA 4.066 4.066 4.630 -0.564 RESID 151 (C): CA 65.420 65.420 61.385 4.035 RESID 151 (C): CB 30.383 30.383 27.179 3.204 RESID 151 (C): H 9.488 9.488 8.059 1.429 RESID 152 (F): N 121.071 121.071 122.258 -1.187 RESID 152 (F): HA 4.041 4.041 4.087 -0.046 RESID 152 (F): CA 61.474 61.474 59.743 1.730 RESID 152 (F): CB 39.555 39.555 38.558 0.997 RESID 152 (F): H 9.542 9.542 9.154 0.388 RESID 153 (E): N 119.668 119.668 119.351 0.317 RESID 153 (E): HA 3.715 3.715 3.427 0.288 RESID 153 (E): CA 59.933 59.933 59.308 0.625 RESID 153 (E): CB 29.487 29.487 29.248 0.239 RESID 153 (E): H 7.981 7.981 8.216 -0.235 RESID 154 (A): N 120.177 120.177 121.205 -1.028 RESID 154 (A): HA 3.874 3.874 4.306 -0.432 RESID 154 (A): CA 55.226 55.226 54.699 0.527 RESID 154 (A): CB 18.061 18.061 18.142 -0.081 RESID 154 (A): H 7.137 7.137 7.370 -0.233 RESID 155 (H): N 119.388 119.388 119.521 -0.133 RESID 155 (H): HA 4.043 4.043 4.354 -0.311 RESID 155 (H): CA 59.924 59.924 60.094 -0.170 RESID 155 (H): CB 28.555 28.555 30.143 -1.588 RESID 155 (H): H 8.279 8.279 8.153 0.126 RESID 156 (Q): N 114.980 114.980 118.821 -3.841 RESID 156 (Q): HA 3.819 3.819 4.277 -0.458 RESID 156 (Q): CA 56.820 56.820 58.105 -1.285 RESID 156 (Q): CB 29.605 29.605 28.332 1.272 RESID 156 (Q): H 8.104 8.104 7.972 0.132 RESID 157 (W): N 118.736 118.736 119.485 -0.749 RESID 157 (W): HA 4.054 4.054 4.531 -0.477 RESID 157 (W): CA 59.578 59.578 57.687 1.891 RESID 157 (W): CB 28.962 28.962 29.874 -0.912 RESID 157 (W): H 7.349 7.349 7.638 -0.289 RESID 158 (F): N 113.516 113.516 120.227 -6.711 RESID 158 (F): HA 4.286 4.286 4.290 -0.004 RESID 158 (F): CA 60.789 60.789 59.809 0.980 RESID 158 (F): CB 40.921 40.921 39.905 1.016 RESID 158 (F): H 7.455 7.455 7.943 -0.488 RESID 159 (L): N 118.805 118.805 113.565 5.240 RESID 159 (L): HA 4.181 4.181 4.664 -0.483 RESID 159 (L): CA 53.838 53.838 53.703 0.135 RESID 159 (L): CB 44.243 44.243 44.171 0.072 RESID 159 (L): H 7.833 7.833 7.814 0.019 RESID 160 (K): N 120.854 120.854 119.207 1.647 RESID 160 (K): HA 4.242 4.242 4.665 -0.423 RESID 160 (K): CA 55.141 55.141 55.772 -0.631 RESID 160 (K): CB 31.192 31.192 32.770 -1.578 RESID 160 (K): H 7.997 7.997 8.358 -0.361 RESID 161 (H): N 122.514 122.514 124.415 -1.901 RESID 161 (H): HA 5.115 5.115 4.903 0.212 RESID 161 (H): CA 52.378 52.378 55.630 -3.252 RESID 161 (H): CB 38.129 38.129 34.097 4.032 RESID 161 (H): H 8.289 8.289 8.681 -0.392 RESID 162 (E): N 123.113 123.113 122.544 0.569 RESID 162 (E): HA 4.571 4.571 4.639 -0.068 RESID 162 (E): CA 56.528 56.528 55.615 0.913 RESID 162 (E): CB 30.271 30.271 31.031 -0.760 RESID 162 (E): H 9.324 9.324 8.486 0.838 RESID 163 (A): N 126.233 126.233 126.807 -0.574 RESID 163 (A): HA 5.172 5.172 4.521 0.651 RESID 163 (A): CA 51.676 51.676 50.840 0.836 RESID 163 (A): CB 23.038 23.038 21.712 1.326 RESID 163 (A): H 8.335 8.335 8.534 -0.199 RESID 164 (R): N 118.539 118.539 118.038 0.501 RESID 164 (R): HA 5.307 5.307 4.833 0.474 RESID 164 (R): CA 53.204 53.204 51.793 1.411 RESID 164 (R): CB 32.570 32.570 30.340 2.231 RESID 164 (R): H 8.960 8.960 7.696 1.264 RESID 165 (P): HA 4.421 4.421 3.597 0.824 RESID 165 (P): CA 62.259 62.259 62.451 -0.192 RESID 165 (P): CB 32.121 32.121 32.251 -0.130 RESID 166 (L): N 121.733 121.733 122.450 -0.717 RESID 166 (L): HA 4.018 4.018 4.301 -0.283 RESID 166 (L): CA 55.981 55.981 55.734 0.247 RESID 166 (L): CB 41.888 41.888 41.970 -0.082 RESID 166 (L): H 7.720 7.720 7.695 0.025 RESID 167 (A): N 122.477 122.477 121.152 1.325 RESID 167 (A): HA 4.332 4.332 4.259 0.073 RESID 167 (A): CA 52.185 52.185 51.530 0.655 RESID 167 (A): CB 19.634 19.634 19.847 -0.213 RESID 167 (A): H 7.988 7.988 7.614 0.374 N HA C CA CB H RESID 120 (R): 1.362 -0.161 ----- 0.679 0.890 0.469 RESID 121 (Q): 4.462 0.192 ----- -0.622 1.343 0.028 RESID 122 (I): 6.367 0.259 ----- -0.334 1.109 0.526 RESID 123 (V): 0.502 0.116 ----- -0.574 1.055 0.138 RESID 124 (D): -4.514 -0.110 ----- 1.869 1.423 -0.271 RESID 125 (A): 0.609 0.314 ----- 0.162 1.827 0.419 RESID 126 (Q): 1.235 0.236 ----- -0.958 0.238 0.213 RESID 127 (A): -1.937 -0.135 ----- 1.056 1.359 -0.268 RESID 128 (V): 6.399 0.037 ----- 0.326 0.666 0.850 RESID 129 (C): 4.699 -0.573 ----- -1.429 2.791 0.547 RESID 130 (T): ----- -0.161 ----- 0.690 1.158 ----- RESID 131 (R): 1.003 -0.132 ----- 0.436 0.027 0.769 RESID 132 (C): 0.480 0.483 ----- -1.163 5.407 0.114 RESID 133 (K): 0.175 0.032 ----- 0.817 -1.220 -0.180 RESID 134 (E): 4.999 0.125 ----- 1.244 -0.125 0.783 RESID 135 (S): 1.937 0.091 ----- 2.198 0.906 -0.017 RESID 136 (A): 4.362 -0.791 ----- 0.604 -0.740 0.266 RESID 137 (D): -5.795 -0.116 ----- 1.507 5.263 -0.715 RESID 138 (F): -0.412 0.043 ----- 0.034 1.750 1.037 RESID 139 (W): -1.879 -0.040 ----- 0.041 1.313 0.530 RESID 140 (C): 1.342 0.252 ----- -2.547 3.384 -0.799 RESID 141 (F): -0.204 -0.536 ----- 0.306 -0.022 0.138 RESID 142 (E): 2.451 -0.222 ----- 0.503 -0.704 -0.165 RESID 143 (C): 5.152 -0.373 ----- 2.428 3.249 0.533 RESID 144 (E): 0.927 ----- ----- -0.242 0.390 -0.942 RESID 145 (Q): -1.533 -0.076 ----- 0.377 1.493 -1.555 RESID 146 (L): 0.770 0.530 ----- -0.844 1.052 -0.475 RESID 147 (L): 1.480 ----- ----- 0.532 1.651 0.788 RESID 148 (C): 4.268 0.371 ----- 1.838 2.970 1.135 RESID 149 (A): -2.299 0.293 ----- 0.581 0.162 0.906 RESID 150 (K): 2.988 0.085 ----- 1.532 0.631 -0.301 RESID 151 (C): 8.165 -0.564 ----- 4.035 3.204 1.429 RESID 152 (F): -1.187 -0.046 ----- 1.730 0.997 0.388 RESID 153 (E): 0.317 0.288 ----- 0.625 0.239 -0.235 RESID 154 (A): -1.028 -0.432 ----- 0.527 -0.081 -0.233 RESID 155 (H): -0.133 -0.311 ----- -0.170 -1.588 0.126 RESID 156 (Q): -3.841 -0.458 ----- -1.285 1.272 0.132 RESID 157 (W): -0.749 -0.477 ----- 1.891 -0.912 -0.289 RESID 158 (F): -6.711 -0.004 ----- 0.980 1.016 -0.488 RESID 159 (L): 5.240 -0.483 ----- 0.135 0.072 0.019 RESID 160 (K): 1.647 -0.423 ----- -0.631 -1.578 -0.361 RESID 161 (H): -1.901 0.212 ----- -3.252 4.032 -0.392 RESID 162 (E): 0.569 -0.068 ----- 0.913 -0.760 0.838 RESID 163 (A): -0.574 0.651 ----- 0.836 1.326 -0.199 RESID 164 (R): 0.501 0.474 ----- 1.411 2.231 1.264 RESID 165 (P): ----- 0.824 ----- -0.192 -0.130 ----- RESID 166 (L): -0.717 -0.283 ----- 0.247 -0.082 0.025 RESID 167 (A): 1.325 0.073 ----- 0.655 -0.213 0.374 DATA CS_STAT_INFO N RMS: 3.221 ppm Count: 46 Average Difference: -0.877 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 47 Average Difference: 0.017 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 49 Average Difference: -0.396 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.856 ppm Count: 49 Average Difference: -1.036 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 46 Average Difference: -0.150 +/- 0.611 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.761 -0.263 RESID 119 (S): CA 58.552 58.552 58.819 -0.267 RESID 119 (S): CB 64.262 64.262 64.516 -0.254 RESID 120 (R): N 122.938 122.938 122.929 0.009 RESID 120 (R): HA 4.250 4.250 4.544 -0.294 RESID 120 (R): CA 56.516 56.516 57.009 -0.493 RESID 120 (R): CB 30.959 30.959 30.830 0.129 RESID 120 (R): H 8.444 8.444 8.814 -0.370 RESID 121 (Q): N 122.309 122.309 119.000 3.309 RESID 121 (Q): HA 4.250 4.250 4.634 -0.384 RESID 121 (Q): CA 56.222 56.222 56.064 0.158 RESID 121 (Q): CB 29.382 29.382 30.148 -0.766 RESID 121 (Q): H 8.400 8.400 8.227 0.173 RESID 122 (I): N 122.804 122.804 119.897 2.907 RESID 122 (I): HA 4.067 4.067 4.388 -0.321 RESID 122 (I): CA 61.266 61.266 59.796 1.470 RESID 122 (I): CB 38.646 38.646 40.385 -1.739 RESID 122 (I): H 8.131 8.131 7.728 0.403 RESID 123 (V): N 123.773 123.773 120.354 3.419 RESID 123 (V): HA 4.045 4.045 4.467 -0.422 RESID 123 (V): CA 62.321 62.321 60.944 1.377 RESID 123 (V): CB 32.993 32.993 32.977 0.016 RESID 123 (V): H 8.087 8.087 8.220 -0.133 RESID 124 (D): N 124.000 124.000 125.164 -1.164 RESID 124 (D): HA 4.521 4.521 4.586 -0.065 RESID 124 (D): CA 54.446 54.446 54.801 -0.355 RESID 124 (D): CB 41.477 41.477 41.612 -0.135 RESID 124 (D): H 8.202 8.202 8.531 -0.329 RESID 125 (A): N 123.995 123.995 125.128 -1.133 RESID 125 (A): HA 4.211 4.211 4.355 -0.144 RESID 125 (A): CA 53.047 53.047 52.283 0.764 RESID 125 (A): CB 19.371 19.371 19.224 0.147 RESID 125 (A): H 8.166 8.166 8.444 -0.278 RESID 126 (Q): N 118.018 118.018 118.753 -0.735 RESID 126 (Q): HA 4.251 4.251 4.350 -0.099 RESID 126 (Q): CA 55.763 55.763 55.107 0.656 RESID 126 (Q): CB 29.465 29.465 29.653 -0.188 RESID 126 (Q): H 8.230 8.230 7.955 0.275 RESID 127 (A): N 125.931 125.931 122.624 3.307 RESID 127 (A): HA 4.366 4.366 4.505 -0.139 RESID 127 (A): CA 52.164 52.164 52.421 -0.257 RESID 127 (A): CB 19.211 19.211 18.829 0.382 RESID 127 (A): H 8.186 8.186 8.448 -0.262 RESID 128 (V): N 119.197 119.197 112.618 6.579 RESID 128 (V): HA 4.513 4.513 4.502 0.011 RESID 128 (V): CA 60.004 60.004 59.480 0.524 RESID 128 (V): CB 35.031 35.031 34.490 0.541 RESID 128 (V): H 8.088 8.088 7.362 0.726 RESID 129 (C): N 124.743 124.743 120.385 4.358 RESID 129 (C): HA 3.808 3.808 4.311 -0.503 RESID 129 (C): CA 59.537 59.537 60.834 -1.296 RESID 129 (C): CB 31.356 31.356 28.254 3.102 RESID 129 (C): H 9.322 9.322 8.727 0.595 RESID 130 (T): HA 4.032 4.032 4.193 -0.161 RESID 130 (T): CA 66.242 66.242 64.644 1.598 RESID 130 (T): CB 70.094 70.094 68.629 1.464 RESID 131 (R): N 121.745 121.745 120.032 1.713 RESID 131 (R): HA 4.227 4.227 4.429 -0.202 RESID 131 (R): CA 58.744 58.744 57.937 0.807 RESID 131 (R): CB 30.557 30.557 31.471 -0.914 RESID 131 (R): H 8.561 8.561 8.092 0.469 RESID 132 (C): N 118.014 118.014 117.324 0.690 RESID 132 (C): HA 4.878 4.878 4.523 0.355 RESID 132 (C): CA 59.151 59.151 59.183 -0.032 RESID 132 (C): CB 33.078 33.078 27.654 5.424 RESID 132 (C): H 8.109 8.109 8.124 -0.015 RESID 133 (K): N 116.830 116.830 118.098 -1.268 RESID 133 (K): HA 4.120 4.120 4.039 0.081 RESID 133 (K): CA 58.598 58.598 57.950 0.648 RESID 133 (K): CB 29.610 29.610 30.637 -1.027 RESID 133 (K): H 7.904 7.904 8.132 -0.228 RESID 134 (E): N 120.535 120.535 115.500 5.035 RESID 134 (E): HA 4.487 4.487 4.373 0.114 RESID 134 (E): CA 56.698 56.698 55.824 0.874 RESID 134 (E): CB 30.348 30.348 30.664 -0.316 RESID 134 (E): H 8.310 8.310 7.471 0.839 RESID 135 (S): N 115.563 115.563 112.667 2.896 RESID 135 (S): HA 4.174 4.174 4.112 0.062 RESID 135 (S): CA 60.751 60.751 59.051 1.700 RESID 135 (S): CB 63.244 63.244 61.709 1.535 RESID 135 (S): H 8.742 8.742 8.672 0.070 RESID 136 (A): N 123.998 123.998 121.060 2.938 RESID 136 (A): HA 3.859 3.859 4.551 -0.692 RESID 136 (A): CA 52.204 52.204 51.476 0.728 RESID 136 (A): CB 21.431 21.431 22.318 -0.887 RESID 136 (A): H 8.009 8.009 7.622 0.387 RESID 137 (D): N 117.156 117.156 123.023 -5.867 RESID 137 (D): HA 4.852 4.852 4.899 -0.047 RESID 137 (D): CA 55.423 55.423 53.446 1.977 RESID 137 (D): CB 47.153 47.153 41.562 5.591 RESID 137 (D): H 8.253 8.253 8.906 -0.653 RESID 138 (F): N 118.473 118.473 118.347 0.126 RESID 138 (F): HA 4.984 4.984 4.876 0.108 RESID 138 (F): CA 57.474 57.474 57.322 0.152 RESID 138 (F): CB 45.110 45.110 43.242 1.868 RESID 138 (F): H 8.610 8.610 7.476 1.133 RESID 139 (W): N 121.148 121.148 121.313 -0.165 RESID 139 (W): HA 5.339 5.339 5.341 -0.002 RESID 139 (W): CA 55.393 55.393 56.039 -0.646 RESID 139 (W): CB 33.204 33.204 31.750 1.454 RESID 139 (W): H 9.011 9.011 8.296 0.715 RESID 140 (C): N 126.463 126.463 124.500 1.963 RESID 140 (C): HA 4.641 4.641 4.520 0.121 RESID 140 (C): CA 58.317 58.317 60.960 -2.643 RESID 140 (C): CB 30.183 30.183 26.859 3.324 RESID 140 (C): H 7.967 7.967 8.796 -0.830 RESID 141 (F): N 127.283 127.283 127.093 0.190 RESID 141 (F): HA 4.030 4.030 4.501 -0.471 RESID 141 (F): CA 61.167 61.167 61.071 0.096 RESID 141 (F): CB 39.627 39.627 39.799 -0.172 RESID 141 (F): H 8.607 8.607 8.427 0.180 RESID 142 (E): N 121.245 121.245 118.674 2.571 RESID 142 (E): HA 4.026 4.026 4.126 -0.100 RESID 142 (E): CA 59.668 59.668 58.906 0.762 RESID 142 (E): CB 29.434 29.434 30.068 -0.634 RESID 142 (E): H 8.435 8.435 8.612 -0.177 RESID 143 (C): N 121.811 121.811 116.330 5.481 RESID 143 (C): HA 4.100 4.100 4.504 -0.404 RESID 143 (C): CA 62.538 62.538 59.467 3.071 RESID 143 (C): CB 30.090 30.090 27.171 2.919 RESID 143 (C): H 9.099 9.099 8.738 0.361 RESID 144 (E): N 115.924 115.924 117.168 -1.244 RESID 144 (E): CA 57.164 57.164 57.773 -0.609 RESID 144 (E): CB 26.836 26.836 27.021 -0.185 RESID 144 (E): H 7.440 7.440 8.342 -0.902 RESID 145 (Q): N 113.001 113.001 116.696 -3.695 RESID 145 (Q): HA 4.600 4.600 4.617 -0.017 RESID 145 (Q): CA 54.491 54.491 54.351 0.140 RESID 145 (Q): CB 33.422 33.422 32.923 0.499 RESID 145 (Q): H 6.085 6.085 7.735 -1.650 RESID 146 (L): N 123.312 123.312 121.432 1.880 RESID 146 (L): HA 5.237 5.237 4.943 0.294 RESID 146 (L): CA 53.900 53.900 54.619 -0.719 RESID 146 (L): CB 44.522 44.522 43.434 1.088 RESID 146 (L): H 8.170 8.170 8.545 -0.375 RESID 147 (L): N 121.220 121.220 119.976 1.244 RESID 147 (L): CA 53.817 53.817 53.615 0.202 RESID 147 (L): CB 48.428 48.428 46.555 1.873 RESID 147 (L): H 9.056 9.056 8.246 0.810 RESID 148 (C): N 122.181 122.181 117.783 4.398 RESID 148 (C): HA 5.192 5.192 4.866 0.326 RESID 148 (C): CA 58.887 58.887 56.734 2.153 RESID 148 (C): CB 32.246 32.246 29.337 2.909 RESID 148 (C): H 9.563 9.563 8.375 1.188 RESID 149 (A): N 122.470 122.470 124.356 -1.886 RESID 149 (A): HA 4.367 4.367 4.059 0.308 RESID 149 (A): CA 56.620 56.620 55.717 0.903 RESID 149 (A): CB 18.723 18.723 18.424 0.299 RESID 149 (A): H 9.755 9.755 8.776 0.979 RESID 150 (K): N 119.603 119.603 116.018 3.585 RESID 150 (K): HA 4.246 4.246 4.219 0.027 RESID 150 (K): CA 60.067 60.067 58.668 1.399 RESID 150 (K): CB 32.762 32.762 32.343 0.419 RESID 150 (K): H 8.164 8.164 8.497 -0.333 RESID 151 (C): N 126.412 126.412 118.872 7.540 RESID 151 (C): HA 4.066 4.066 4.585 -0.519 RESID 151 (C): CA 65.420 65.420 61.271 4.149 RESID 151 (C): CB 30.383 30.383 27.427 2.956 RESID 151 (C): H 9.488 9.488 8.236 1.252 RESID 152 (F): N 121.071 121.071 121.911 -0.840 RESID 152 (F): HA 4.041 4.041 4.072 -0.031 RESID 152 (F): CA 61.474 61.474 60.955 0.519 RESID 152 (F): CB 39.555 39.555 38.904 0.651 RESID 152 (F): H 9.542 9.542 9.134 0.408 RESID 153 (E): N 119.668 119.668 119.447 0.221 RESID 153 (E): HA 3.715 3.715 3.731 -0.016 RESID 153 (E): CA 59.933 59.933 59.658 0.275 RESID 153 (E): CB 29.487 29.487 29.330 0.157 RESID 153 (E): H 7.981 7.981 7.942 0.039 RESID 154 (A): N 120.177 120.177 121.411 -1.234 RESID 154 (A): HA 3.874 3.874 4.161 -0.287 RESID 154 (A): CA 55.226 55.226 54.846 0.380 RESID 154 (A): CB 18.061 18.061 17.971 0.090 RESID 154 (A): H 7.137 7.137 7.855 -0.718 RESID 155 (H): N 119.388 119.388 119.185 0.203 RESID 155 (H): HA 4.043 4.043 4.109 -0.066 RESID 155 (H): CA 59.924 59.924 60.316 -0.391 RESID 155 (H): CB 28.555 28.555 29.881 -1.326 RESID 155 (H): H 8.279 8.279 8.625 -0.346 RESID 156 (Q): N 114.980 114.980 118.608 -3.628 RESID 156 (Q): HA 3.819 3.819 3.947 -0.128 RESID 156 (Q): CA 56.820 56.820 58.879 -2.059 RESID 156 (Q): CB 29.605 29.605 28.267 1.338 RESID 156 (Q): H 8.104 8.104 7.903 0.201 RESID 157 (W): N 118.736 118.736 119.315 -0.579 RESID 157 (W): HA 4.054 4.054 4.478 -0.424 RESID 157 (W): CA 59.578 59.578 59.230 0.348 RESID 157 (W): CB 28.962 28.962 30.024 -1.062 RESID 157 (W): H 7.349 7.349 7.507 -0.158 RESID 158 (F): N 113.516 113.516 118.224 -4.708 RESID 158 (F): HA 4.286 4.286 4.242 0.044 RESID 158 (F): CA 60.789 60.789 61.719 -0.930 RESID 158 (F): CB 40.921 40.921 39.670 1.250 RESID 158 (F): H 7.455 7.455 8.276 -0.821 RESID 159 (L): N 118.805 118.805 112.120 6.685 RESID 159 (L): HA 4.181 4.181 4.697 -0.516 RESID 159 (L): CA 53.838 53.838 52.890 0.948 RESID 159 (L): CB 44.243 44.243 43.868 0.375 RESID 159 (L): H 7.833 7.833 7.903 -0.070 RESID 160 (K): N 120.854 120.854 119.534 1.320 RESID 160 (K): HA 4.242 4.242 4.422 -0.180 RESID 160 (K): CA 55.141 55.141 56.128 -0.987 RESID 160 (K): CB 31.192 31.192 32.302 -1.110 RESID 160 (K): H 7.997 7.997 8.252 -0.255 RESID 161 (H): N 122.514 122.514 122.415 0.099 RESID 161 (H): HA 5.115 5.115 4.766 0.349 RESID 161 (H): CA 52.378 52.378 55.578 -3.200 RESID 161 (H): CB 38.129 38.129 33.431 4.698 RESID 161 (H): H 8.289 8.289 8.479 -0.190 RESID 162 (E): N 123.113 123.113 123.407 -0.294 RESID 162 (E): HA 4.571 4.571 4.649 -0.078 RESID 162 (E): CA 56.528 56.528 55.444 1.084 RESID 162 (E): CB 30.271 30.271 31.703 -1.432 RESID 162 (E): H 9.324 9.324 8.514 0.810 RESID 163 (A): N 126.233 126.233 125.453 0.780 RESID 163 (A): HA 5.172 5.172 4.619 0.553 RESID 163 (A): CA 51.676 51.676 51.247 0.429 RESID 163 (A): CB 23.038 23.038 22.517 0.521 RESID 163 (A): H 8.335 8.335 8.487 -0.152 RESID 164 (R): N 118.539 118.539 117.549 0.990 RESID 164 (R): HA 5.307 5.307 4.899 0.408 RESID 164 (R): CA 53.204 53.204 51.912 1.292 RESID 164 (R): CB 32.570 32.570 31.285 1.285 RESID 164 (R): H 8.960 8.960 7.701 1.259 RESID 165 (P): HA 4.421 4.421 3.675 0.746 RESID 165 (P): CA 62.259 62.259 62.407 -0.148 RESID 165 (P): CB 32.121 32.121 32.169 -0.048 RESID 166 (L): N 121.733 121.733 122.645 -0.912 RESID 166 (L): HA 4.018 4.018 4.146 -0.128 RESID 166 (L): CA 55.981 55.981 56.417 -0.436 RESID 166 (L): CB 41.888 41.888 41.473 0.415 RESID 166 (L): H 7.720 7.720 7.667 0.053 RESID 167 (A): N 122.477 122.477 121.422 1.055 RESID 167 (A): HA 4.332 4.332 4.179 0.152 RESID 167 (A): CA 52.185 52.185 52.348 -0.163 RESID 167 (A): CB 19.634 19.634 19.693 -0.059 RESID 167 (A): H 7.988 7.988 7.803 0.185 N HA C CA CB H RESID 120 (R): 0.009 -0.294 ----- -0.493 0.129 -0.370 RESID 121 (Q): 3.309 -0.384 ----- 0.158 -0.766 0.173 RESID 122 (I): 2.907 -0.321 ----- 1.470 -1.739 0.403 RESID 123 (V): 3.419 -0.422 ----- 1.377 0.016 -0.133 RESID 124 (D): -1.164 -0.065 ----- -0.355 -0.135 -0.329 RESID 125 (A): -1.133 -0.144 ----- 0.764 0.147 -0.278 RESID 126 (Q): -0.735 -0.099 ----- 0.656 -0.188 0.275 RESID 127 (A): 3.307 -0.139 ----- -0.257 0.382 -0.262 RESID 128 (V): 6.579 0.011 ----- 0.524 0.541 0.726 RESID 129 (C): 4.358 -0.503 ----- -1.296 3.102 0.595 RESID 130 (T): ----- -0.161 ----- 1.598 1.464 ----- RESID 131 (R): 1.713 -0.202 ----- 0.807 -0.914 0.469 RESID 132 (C): 0.690 0.355 ----- -0.032 5.424 -0.015 RESID 133 (K): -1.268 0.081 ----- 0.648 -1.027 -0.228 RESID 134 (E): 5.035 0.114 ----- 0.874 -0.316 0.839 RESID 135 (S): 2.896 0.062 ----- 1.700 1.535 0.070 RESID 136 (A): 2.938 -0.692 ----- 0.728 -0.887 0.387 RESID 137 (D): -5.867 -0.047 ----- 1.977 5.591 -0.653 RESID 138 (F): 0.126 0.108 ----- 0.152 1.868 1.133 RESID 139 (W): -0.165 -0.002 ----- -0.646 1.454 0.715 RESID 140 (C): 1.963 0.121 ----- -2.643 3.324 -0.830 RESID 141 (F): 0.190 -0.471 ----- 0.096 -0.172 0.180 RESID 142 (E): 2.571 -0.100 ----- 0.762 -0.634 -0.177 RESID 143 (C): 5.481 -0.404 ----- 3.071 2.919 0.361 RESID 144 (E): -1.244 ----- ----- -0.609 -0.185 -0.902 RESID 145 (Q): -3.695 -0.017 ----- 0.140 0.499 -1.650 RESID 146 (L): 1.880 0.294 ----- -0.719 1.088 -0.375 RESID 147 (L): 1.244 ----- ----- 0.202 1.873 0.810 RESID 148 (C): 4.398 0.326 ----- 2.153 2.909 1.188 RESID 149 (A): -1.886 0.308 ----- 0.903 0.299 0.979 RESID 150 (K): 3.585 0.027 ----- 1.399 0.419 -0.333 RESID 151 (C): 7.540 -0.519 ----- 4.149 2.956 1.252 RESID 152 (F): -0.840 -0.031 ----- 0.519 0.651 0.408 RESID 153 (E): 0.221 -0.016 ----- 0.275 0.157 0.039 RESID 154 (A): -1.234 -0.287 ----- 0.380 0.090 -0.718 RESID 155 (H): 0.203 -0.066 ----- -0.391 -1.326 -0.346 RESID 156 (Q): -3.628 -0.128 ----- -2.059 1.338 0.201 RESID 157 (W): -0.579 -0.424 ----- 0.348 -1.062 -0.158 RESID 158 (F): -4.708 0.044 ----- -0.930 1.250 -0.821 RESID 159 (L): 6.685 -0.516 ----- 0.948 0.375 -0.070 RESID 160 (K): 1.320 -0.180 ----- -0.987 -1.110 -0.255 RESID 161 (H): 0.099 0.349 ----- -3.200 4.698 -0.190 RESID 162 (E): -0.294 -0.078 ----- 1.084 -1.432 0.810 RESID 163 (A): 0.780 0.553 ----- 0.429 0.521 -0.152 RESID 164 (R): 0.990 0.408 ----- 1.292 1.285 1.259 RESID 165 (P): ----- 0.746 ----- -0.148 -0.048 ----- RESID 166 (L): -0.912 -0.128 ----- -0.436 0.415 0.053 RESID 167 (A): 1.055 0.152 ----- -0.163 -0.059 0.185 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 46 Average Difference: -1.047 +/- 2.908 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 47 Average Difference: 0.065 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 49 Average Difference: -0.325 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.830 ppm Count: 49 Average Difference: -0.744 +/- 1.689 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 46 Average Difference: -0.093 +/- 0.628 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.667 -0.169 RESID 119 (S): CA 58.552 58.552 57.755 0.797 RESID 119 (S): CB 64.262 64.262 64.295 -0.033 RESID 120 (R): N 122.938 122.938 121.496 1.442 RESID 120 (R): HA 4.250 4.250 4.562 -0.312 RESID 120 (R): CA 56.516 56.516 56.043 0.473 RESID 120 (R): CB 30.959 30.959 30.041 0.918 RESID 120 (R): H 8.444 8.444 8.468 -0.024 RESID 121 (Q): N 122.309 122.309 118.726 3.583 RESID 121 (Q): HA 4.250 4.250 4.422 -0.172 RESID 121 (Q): CA 56.222 56.222 55.027 1.195 RESID 121 (Q): CB 29.382 29.382 31.022 -1.640 RESID 121 (Q): H 8.400 8.400 7.649 0.751 RESID 122 (I): N 122.804 122.804 122.586 0.218 RESID 122 (I): HA 4.067 4.067 4.209 -0.142 RESID 122 (I): CA 61.266 61.266 60.713 0.553 RESID 122 (I): CB 38.646 38.646 39.245 -0.599 RESID 122 (I): H 8.131 8.131 8.274 -0.143 RESID 123 (V): N 123.773 123.773 125.016 -1.243 RESID 123 (V): HA 4.045 4.045 3.927 0.118 RESID 123 (V): CA 62.321 62.321 63.160 -0.839 RESID 123 (V): CB 32.993 32.993 31.847 1.146 RESID 123 (V): H 8.087 8.087 8.125 -0.038 RESID 124 (D): N 124.000 124.000 129.041 -5.041 RESID 124 (D): HA 4.521 4.521 4.426 0.095 RESID 124 (D): CA 54.446 54.446 54.550 -0.104 RESID 124 (D): CB 41.477 41.477 41.972 -0.495 RESID 124 (D): H 8.202 8.202 8.098 0.104 RESID 125 (A): N 123.995 123.995 125.245 -1.250 RESID 125 (A): HA 4.211 4.211 4.221 -0.010 RESID 125 (A): CA 53.047 53.047 52.502 0.545 RESID 125 (A): CB 19.371 19.371 19.723 -0.352 RESID 125 (A): H 8.166 8.166 8.256 -0.090 RESID 126 (Q): N 118.018 118.018 120.445 -2.427 RESID 126 (Q): HA 4.251 4.251 4.256 -0.005 RESID 126 (Q): CA 55.763 55.763 55.175 0.588 RESID 126 (Q): CB 29.465 29.465 28.030 1.435 RESID 126 (Q): H 8.230 8.230 8.353 -0.123 RESID 127 (A): N 125.931 125.931 130.438 -4.507 RESID 127 (A): HA 4.366 4.366 4.291 0.075 RESID 127 (A): CA 52.164 52.164 51.822 0.342 RESID 127 (A): CB 19.211 19.211 18.310 0.901 RESID 127 (A): H 8.186 8.186 8.396 -0.210 RESID 128 (V): N 119.197 119.197 113.786 5.411 RESID 128 (V): HA 4.513 4.513 4.542 -0.029 RESID 128 (V): CA 60.004 60.004 58.800 1.204 RESID 128 (V): CB 35.031 35.031 35.002 0.029 RESID 128 (V): H 8.088 8.088 7.510 0.578 RESID 129 (C): N 124.743 124.743 120.135 4.608 RESID 129 (C): HA 3.808 3.808 4.336 -0.528 RESID 129 (C): CA 59.537 59.537 60.977 -1.440 RESID 129 (C): CB 31.356 31.356 28.198 3.158 RESID 129 (C): H 9.322 9.322 8.763 0.559 RESID 130 (T): HA 4.032 4.032 4.223 -0.191 RESID 130 (T): CA 66.242 66.242 64.978 1.264 RESID 130 (T): CB 70.094 70.094 69.019 1.075 RESID 131 (R): N 121.745 121.745 119.947 1.798 RESID 131 (R): HA 4.227 4.227 4.410 -0.183 RESID 131 (R): CA 58.744 58.744 57.525 1.219 RESID 131 (R): CB 30.557 30.557 31.067 -0.510 RESID 131 (R): H 8.561 8.561 8.138 0.423 RESID 132 (C): N 118.014 118.014 117.370 0.644 RESID 132 (C): HA 4.878 4.878 4.497 0.381 RESID 132 (C): CA 59.151 59.151 59.139 0.012 RESID 132 (C): CB 33.078 33.078 27.634 5.444 RESID 132 (C): H 8.109 8.109 8.010 0.099 RESID 133 (K): N 116.830 116.830 118.854 -2.024 RESID 133 (K): HA 4.120 4.120 4.118 0.002 RESID 133 (K): CA 58.598 58.598 57.851 0.747 RESID 133 (K): CB 29.610 29.610 30.455 -0.845 RESID 133 (K): H 7.904 7.904 8.093 -0.189 RESID 134 (E): N 120.535 120.535 116.971 3.564 RESID 134 (E): HA 4.487 4.487 4.352 0.135 RESID 134 (E): CA 56.698 56.698 55.639 1.058 RESID 134 (E): CB 30.348 30.348 30.548 -0.200 RESID 134 (E): H 8.310 8.310 7.515 0.795 RESID 135 (S): N 115.563 115.563 113.209 2.354 RESID 135 (S): HA 4.174 4.174 4.098 0.076 RESID 135 (S): CA 60.751 60.751 58.690 2.061 RESID 135 (S): CB 63.244 63.244 62.236 1.008 RESID 135 (S): H 8.742 8.742 8.688 0.054 RESID 136 (A): N 123.998 123.998 121.416 2.582 RESID 136 (A): HA 3.859 3.859 4.661 -0.802 RESID 136 (A): CA 52.204 52.204 51.624 0.579 RESID 136 (A): CB 21.431 21.431 22.486 -1.055 RESID 136 (A): H 8.009 8.009 7.658 0.351 RESID 137 (D): N 117.156 117.156 122.812 -5.656 RESID 137 (D): HA 4.852 4.852 4.959 -0.107 RESID 137 (D): CA 55.423 55.423 54.001 1.422 RESID 137 (D): CB 47.153 47.153 42.314 4.839 RESID 137 (D): H 8.253 8.253 9.007 -0.754 RESID 138 (F): N 118.473 118.473 118.530 -0.057 RESID 138 (F): HA 4.984 4.984 4.958 0.026 RESID 138 (F): CA 57.474 57.474 57.412 0.062 RESID 138 (F): CB 45.110 45.110 43.375 1.735 RESID 138 (F): H 8.610 8.610 7.578 1.032 RESID 139 (W): N 121.148 121.148 123.014 -1.866 RESID 139 (W): HA 5.339 5.339 5.339 -0.000 RESID 139 (W): CA 55.393 55.393 55.309 0.084 RESID 139 (W): CB 33.204 33.204 32.415 0.789 RESID 139 (W): H 9.011 9.011 8.948 0.063 RESID 140 (C): N 126.463 126.463 123.832 2.631 RESID 140 (C): HA 4.641 4.641 4.367 0.274 RESID 140 (C): CA 58.317 58.317 60.476 -2.159 RESID 140 (C): CB 30.183 30.183 26.668 3.515 RESID 140 (C): H 7.967 7.967 8.760 -0.793 RESID 141 (F): N 127.283 127.283 127.113 0.170 RESID 141 (F): HA 4.030 4.030 4.531 -0.501 RESID 141 (F): CA 61.167 61.167 60.589 0.578 RESID 141 (F): CB 39.627 39.627 39.191 0.436 RESID 141 (F): H 8.607 8.607 8.565 0.042 RESID 142 (E): N 121.245 121.245 119.349 1.896 RESID 142 (E): HA 4.026 4.026 3.888 0.138 RESID 142 (E): CA 59.668 59.668 58.567 1.101 RESID 142 (E): CB 29.434 29.434 29.772 -0.338 RESID 142 (E): H 8.435 8.435 8.731 -0.296 RESID 143 (C): N 121.811 121.811 115.393 6.418 RESID 143 (C): HA 4.100 4.100 4.444 -0.344 RESID 143 (C): CA 62.538 62.538 59.258 3.280 RESID 143 (C): CB 30.090 30.090 27.113 2.978 RESID 143 (C): H 9.099 9.099 8.516 0.583 RESID 144 (E): N 115.924 115.924 116.601 -0.677 RESID 144 (E): CA 57.164 57.164 57.758 -0.594 RESID 144 (E): CB 26.836 26.836 26.769 0.067 RESID 144 (E): H 7.440 7.440 8.480 -1.040 RESID 145 (Q): N 113.001 113.001 116.768 -3.767 RESID 145 (Q): HA 4.600 4.600 4.640 -0.040 RESID 145 (Q): CA 54.491 54.491 54.549 -0.058 RESID 145 (Q): CB 33.422 33.422 32.695 0.727 RESID 145 (Q): H 6.085 6.085 7.709 -1.624 RESID 146 (L): N 123.312 123.312 122.466 0.846 RESID 146 (L): HA 5.237 5.237 4.569 0.668 RESID 146 (L): CA 53.900 53.900 54.946 -1.046 RESID 146 (L): CB 44.522 44.522 43.272 1.250 RESID 146 (L): H 8.170 8.170 8.585 -0.415 RESID 147 (L): N 121.220 121.220 120.981 0.239 RESID 147 (L): CA 53.817 53.817 53.108 0.709 RESID 147 (L): CB 48.428 48.428 46.632 1.796 RESID 147 (L): H 9.056 9.056 8.265 0.791 RESID 148 (C): N 122.181 122.181 118.053 4.128 RESID 148 (C): HA 5.192 5.192 4.790 0.402 RESID 148 (C): CA 58.887 58.887 57.009 1.878 RESID 148 (C): CB 32.246 32.246 29.045 3.201 RESID 148 (C): H 9.563 9.563 8.423 1.140 RESID 149 (A): N 122.470 122.470 124.419 -1.949 RESID 149 (A): HA 4.367 4.367 4.037 0.330 RESID 149 (A): CA 56.620 56.620 55.706 0.914 RESID 149 (A): CB 18.723 18.723 18.455 0.268 RESID 149 (A): H 9.755 9.755 8.545 1.210 RESID 150 (K): N 119.603 119.603 116.292 3.311 RESID 150 (K): HA 4.246 4.246 4.186 0.060 RESID 150 (K): CA 60.067 60.067 58.839 1.228 RESID 150 (K): CB 32.762 32.762 32.545 0.217 RESID 150 (K): H 8.164 8.164 8.319 -0.155 RESID 151 (C): N 126.412 126.412 118.971 7.441 RESID 151 (C): HA 4.066 4.066 4.472 -0.406 RESID 151 (C): CA 65.420 65.420 61.779 3.642 RESID 151 (C): CB 30.383 30.383 26.822 3.561 RESID 151 (C): H 9.488 9.488 8.305 1.183 RESID 152 (F): N 121.071 121.071 122.053 -0.982 RESID 152 (F): HA 4.041 4.041 4.083 -0.042 RESID 152 (F): CA 61.474 61.474 59.774 1.700 RESID 152 (F): CB 39.555 39.555 38.621 0.934 RESID 152 (F): H 9.542 9.542 9.018 0.524 RESID 153 (E): N 119.668 119.668 119.704 -0.036 RESID 153 (E): HA 3.715 3.715 3.369 0.346 RESID 153 (E): CA 59.933 59.933 59.318 0.615 RESID 153 (E): CB 29.487 29.487 29.220 0.267 RESID 153 (E): H 7.981 7.981 7.732 0.249 RESID 154 (A): N 120.177 120.177 120.637 -0.460 RESID 154 (A): HA 3.874 3.874 3.971 -0.097 RESID 154 (A): CA 55.226 55.226 54.619 0.607 RESID 154 (A): CB 18.061 18.061 17.911 0.150 RESID 154 (A): H 7.137 7.137 7.635 -0.498 RESID 155 (H): N 119.388 119.388 118.800 0.588 RESID 155 (H): HA 4.043 4.043 4.208 -0.165 RESID 155 (H): CA 59.924 59.924 60.218 -0.294 RESID 155 (H): CB 28.555 28.555 29.940 -1.385 RESID 155 (H): H 8.279 8.279 7.931 0.348 RESID 156 (Q): N 114.980 114.980 118.440 -3.460 RESID 156 (Q): HA 3.819 3.819 4.203 -0.384 RESID 156 (Q): CA 56.820 56.820 58.871 -2.051 RESID 156 (Q): CB 29.605 29.605 28.621 0.984 RESID 156 (Q): H 8.104 8.104 7.911 0.193 RESID 157 (W): N 118.736 118.736 119.502 -0.766 RESID 157 (W): HA 4.054 4.054 4.472 -0.418 RESID 157 (W): CA 59.578 59.578 59.140 0.438 RESID 157 (W): CB 28.962 28.962 30.108 -1.146 RESID 157 (W): H 7.349 7.349 7.659 -0.310 RESID 158 (F): N 113.516 113.516 117.268 -3.752 RESID 158 (F): HA 4.286 4.286 4.234 0.052 RESID 158 (F): CA 60.789 60.789 60.754 0.035 RESID 158 (F): CB 40.921 40.921 39.464 1.457 RESID 158 (F): H 7.455 7.455 7.965 -0.510 RESID 159 (L): N 118.805 118.805 111.847 6.958 RESID 159 (L): HA 4.181 4.181 4.599 -0.418 RESID 159 (L): CA 53.838 53.838 53.202 0.636 RESID 159 (L): CB 44.243 44.243 43.924 0.319 RESID 159 (L): H 7.833 7.833 7.892 -0.059 RESID 160 (K): N 120.854 120.854 119.601 1.253 RESID 160 (K): HA 4.242 4.242 4.456 -0.214 RESID 160 (K): CA 55.141 55.141 56.336 -1.195 RESID 160 (K): CB 31.192 31.192 32.075 -0.883 RESID 160 (K): H 7.997 7.997 8.377 -0.380 RESID 161 (H): N 122.514 122.514 123.436 -0.922 RESID 161 (H): HA 5.115 5.115 4.807 0.308 RESID 161 (H): CA 52.378 52.378 55.617 -3.239 RESID 161 (H): CB 38.129 38.129 33.566 4.563 RESID 161 (H): H 8.289 8.289 8.426 -0.137 RESID 162 (E): N 123.113 123.113 122.837 0.276 RESID 162 (E): HA 4.571 4.571 4.762 -0.191 RESID 162 (E): CA 56.528 56.528 56.202 0.327 RESID 162 (E): CB 30.271 30.271 31.856 -1.585 RESID 162 (E): H 9.324 9.324 8.884 0.440 RESID 163 (A): N 126.233 126.233 125.419 0.814 RESID 163 (A): HA 5.172 5.172 4.522 0.649 RESID 163 (A): CA 51.676 51.676 51.013 0.663 RESID 163 (A): CB 23.038 23.038 21.587 1.451 RESID 163 (A): H 8.335 8.335 8.405 -0.070 RESID 164 (R): N 118.539 118.539 118.757 -0.218 RESID 164 (R): HA 5.307 5.307 4.810 0.497 RESID 164 (R): CA 53.204 53.204 51.959 1.245 RESID 164 (R): CB 32.570 32.570 30.702 1.868 RESID 164 (R): H 8.960 8.960 7.883 1.077 RESID 165 (P): HA 4.421 4.421 3.331 1.090 RESID 165 (P): CA 62.259 62.259 62.179 0.080 RESID 165 (P): CB 32.121 32.121 31.989 0.132 RESID 166 (L): N 121.733 121.733 122.130 -0.397 RESID 166 (L): HA 4.018 4.018 4.153 -0.135 RESID 166 (L): CA 55.981 55.981 55.617 0.364 RESID 166 (L): CB 41.888 41.888 41.582 0.306 RESID 166 (L): H 7.720 7.720 7.739 -0.019 RESID 167 (A): N 122.477 122.477 120.652 1.825 RESID 167 (A): HA 4.332 4.332 4.149 0.183 RESID 167 (A): CA 52.185 52.185 52.343 -0.158 RESID 167 (A): CB 19.634 19.634 19.126 0.508 RESID 167 (A): H 7.988 7.988 7.583 0.405 N HA C CA CB H RESID 120 (R): 1.442 -0.312 ----- 0.473 0.918 -0.024 RESID 121 (Q): 3.583 -0.172 ----- 1.195 -1.640 0.751 RESID 122 (I): 0.218 -0.142 ----- 0.553 -0.599 -0.143 RESID 123 (V): -1.243 0.118 ----- -0.839 1.146 -0.038 RESID 124 (D): -5.041 0.095 ----- -0.104 -0.495 0.104 RESID 125 (A): -1.250 -0.010 ----- 0.545 -0.352 -0.090 RESID 126 (Q): -2.427 -0.005 ----- 0.588 1.435 -0.123 RESID 127 (A): -4.507 0.075 ----- 0.342 0.901 -0.210 RESID 128 (V): 5.411 -0.029 ----- 1.204 0.029 0.578 RESID 129 (C): 4.608 -0.528 ----- -1.440 3.158 0.559 RESID 130 (T): ----- -0.191 ----- 1.264 1.075 ----- RESID 131 (R): 1.798 -0.183 ----- 1.219 -0.510 0.423 RESID 132 (C): 0.644 0.381 ----- 0.012 5.444 0.099 RESID 133 (K): -2.024 0.002 ----- 0.747 -0.845 -0.189 RESID 134 (E): 3.564 0.135 ----- 1.058 -0.200 0.795 RESID 135 (S): 2.354 0.076 ----- 2.061 1.008 0.054 RESID 136 (A): 2.582 -0.802 ----- 0.579 -1.055 0.351 RESID 137 (D): -5.656 -0.107 ----- 1.422 4.839 -0.754 RESID 138 (F): -0.057 0.026 ----- 0.062 1.735 1.032 RESID 139 (W): -1.866 -0.000 ----- 0.084 0.789 0.063 RESID 140 (C): 2.631 0.274 ----- -2.159 3.515 -0.793 RESID 141 (F): 0.170 -0.501 ----- 0.578 0.436 0.042 RESID 142 (E): 1.896 0.138 ----- 1.101 -0.338 -0.296 RESID 143 (C): 6.418 -0.344 ----- 3.280 2.978 0.583 RESID 144 (E): -0.677 ----- ----- -0.594 0.067 -1.040 RESID 145 (Q): -3.767 -0.040 ----- -0.058 0.727 -1.624 RESID 146 (L): 0.846 0.668 ----- -1.046 1.250 -0.415 RESID 147 (L): 0.239 ----- ----- 0.709 1.796 0.791 RESID 148 (C): 4.128 0.402 ----- 1.878 3.201 1.140 RESID 149 (A): -1.949 0.330 ----- 0.914 0.268 1.210 RESID 150 (K): 3.311 0.060 ----- 1.228 0.217 -0.155 RESID 151 (C): 7.441 -0.406 ----- 3.642 3.561 1.183 RESID 152 (F): -0.982 -0.042 ----- 1.700 0.934 0.524 RESID 153 (E): -0.036 0.346 ----- 0.615 0.267 0.249 RESID 154 (A): -0.460 -0.097 ----- 0.607 0.150 -0.498 RESID 155 (H): 0.588 -0.165 ----- -0.294 -1.385 0.348 RESID 156 (Q): -3.460 -0.384 ----- -2.051 0.984 0.193 RESID 157 (W): -0.766 -0.418 ----- 0.438 -1.146 -0.310 RESID 158 (F): -3.752 0.052 ----- 0.035 1.457 -0.510 RESID 159 (L): 6.958 -0.418 ----- 0.636 0.319 -0.059 RESID 160 (K): 1.253 -0.214 ----- -1.195 -0.883 -0.380 RESID 161 (H): -0.922 0.308 ----- -3.239 4.563 -0.137 RESID 162 (E): 0.276 -0.191 ----- 0.327 -1.585 0.440 RESID 163 (A): 0.814 0.649 ----- 0.663 1.451 -0.070 RESID 164 (R): -0.218 0.497 ----- 1.245 1.868 1.077 RESID 165 (P): ----- 1.090 ----- 0.080 0.132 ----- RESID 166 (L): -0.397 -0.135 ----- 0.364 0.306 -0.019 RESID 167 (A): 1.825 0.183 ----- -0.158 0.508 0.405 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 46 Average Difference: -0.512 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 47 Average Difference: 0.002 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 49 Average Difference: -0.430 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.845 ppm Count: 49 Average Difference: -0.865 +/- 1.647 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 46 Average Difference: -0.111 +/- 0.595 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.538 -0.040 RESID 119 (S): CA 58.552 58.552 57.861 0.691 RESID 119 (S): CB 64.262 64.262 64.013 0.249 RESID 120 (R): N 122.938 122.938 125.196 -2.258 RESID 120 (R): HA 4.250 4.250 4.487 -0.237 RESID 120 (R): CA 56.516 56.516 55.601 0.915 RESID 120 (R): CB 30.959 30.959 29.880 1.079 RESID 120 (R): H 8.444 8.444 8.568 -0.124 RESID 121 (Q): N 122.309 122.309 120.606 1.703 RESID 121 (Q): HA 4.250 4.250 4.470 -0.220 RESID 121 (Q): CA 56.222 56.222 55.972 0.250 RESID 121 (Q): CB 29.382 29.382 29.604 -0.222 RESID 121 (Q): H 8.400 8.400 8.372 0.028 RESID 122 (I): N 122.804 122.804 122.148 0.656 RESID 122 (I): HA 4.067 4.067 4.222 -0.155 RESID 122 (I): CA 61.266 61.266 61.002 0.264 RESID 122 (I): CB 38.646 38.646 39.837 -1.191 RESID 122 (I): H 8.131 8.131 8.470 -0.339 RESID 123 (V): N 123.773 123.773 124.030 -0.257 RESID 123 (V): HA 4.045 4.045 4.331 -0.286 RESID 123 (V): CA 62.321 62.321 62.802 -0.481 RESID 123 (V): CB 32.993 32.993 32.383 0.611 RESID 123 (V): H 8.087 8.087 8.186 -0.099 RESID 124 (D): N 124.000 124.000 121.510 2.490 RESID 124 (D): HA 4.521 4.521 4.666 -0.145 RESID 124 (D): CA 54.446 54.446 55.221 -0.775 RESID 124 (D): CB 41.477 41.477 41.761 -0.284 RESID 124 (D): H 8.202 8.202 7.932 0.270 RESID 125 (A): N 123.995 123.995 125.562 -1.567 RESID 125 (A): HA 4.211 4.211 4.516 -0.305 RESID 125 (A): CA 53.047 53.047 52.090 0.957 RESID 125 (A): CB 19.371 19.371 19.109 0.262 RESID 125 (A): H 8.166 8.166 8.346 -0.180 RESID 126 (Q): N 118.018 118.018 119.705 -1.687 RESID 126 (Q): HA 4.251 4.251 4.363 -0.112 RESID 126 (Q): CA 55.763 55.763 55.190 0.573 RESID 126 (Q): CB 29.465 29.465 30.274 -0.809 RESID 126 (Q): H 8.230 8.230 8.078 0.152 RESID 127 (A): N 125.931 125.931 125.156 0.775 RESID 127 (A): HA 4.366 4.366 4.667 -0.301 RESID 127 (A): CA 52.164 52.164 51.518 0.646 RESID 127 (A): CB 19.211 19.211 18.779 0.432 RESID 127 (A): H 8.186 8.186 8.569 -0.383 RESID 128 (V): N 119.197 119.197 114.379 4.818 RESID 128 (V): HA 4.513 4.513 4.492 0.021 RESID 128 (V): CA 60.004 60.004 58.702 1.302 RESID 128 (V): CB 35.031 35.031 34.243 0.787 RESID 128 (V): H 8.088 8.088 7.431 0.657 RESID 129 (C): N 124.743 124.743 119.618 5.125 RESID 129 (C): HA 3.808 3.808 4.334 -0.526 RESID 129 (C): CA 59.537 59.537 60.689 -1.152 RESID 129 (C): CB 31.356 31.356 28.307 3.049 RESID 129 (C): H 9.322 9.322 8.757 0.565 RESID 130 (T): HA 4.032 4.032 4.252 -0.220 RESID 130 (T): CA 66.242 66.242 64.306 1.936 RESID 130 (T): CB 70.094 70.094 68.728 1.366 RESID 131 (R): N 121.745 121.745 120.035 1.710 RESID 131 (R): HA 4.227 4.227 4.431 -0.204 RESID 131 (R): CA 58.744 58.744 57.913 0.830 RESID 131 (R): CB 30.557 30.557 31.431 -0.874 RESID 131 (R): H 8.561 8.561 8.076 0.485 RESID 132 (C): N 118.014 118.014 118.329 -0.315 RESID 132 (C): HA 4.878 4.878 4.431 0.447 RESID 132 (C): CA 59.151 59.151 59.273 -0.122 RESID 132 (C): CB 33.078 33.078 27.569 5.509 RESID 132 (C): H 8.109 8.109 7.858 0.251 RESID 133 (K): N 116.830 116.830 119.357 -2.527 RESID 133 (K): HA 4.120 4.120 4.156 -0.036 RESID 133 (K): CA 58.598 58.598 57.846 0.752 RESID 133 (K): CB 29.610 29.610 30.124 -0.514 RESID 133 (K): H 7.904 7.904 8.461 -0.557 RESID 134 (E): N 120.535 120.535 116.316 4.219 RESID 134 (E): HA 4.487 4.487 4.362 0.125 RESID 134 (E): CA 56.698 56.698 55.509 1.189 RESID 134 (E): CB 30.348 30.348 30.703 -0.355 RESID 134 (E): H 8.310 8.310 7.531 0.779 RESID 135 (S): N 115.563 115.563 113.749 1.814 RESID 135 (S): HA 4.174 4.174 4.122 0.052 RESID 135 (S): CA 60.751 60.751 59.505 1.246 RESID 135 (S): CB 63.244 63.244 61.981 1.263 RESID 135 (S): H 8.742 8.742 8.774 -0.032 RESID 136 (A): N 123.998 123.998 121.374 2.624 RESID 136 (A): HA 3.859 3.859 4.592 -0.733 RESID 136 (A): CA 52.204 52.204 51.641 0.563 RESID 136 (A): CB 21.431 21.431 22.458 -1.027 RESID 136 (A): H 8.009 8.009 7.671 0.338 RESID 137 (D): N 117.156 117.156 123.267 -6.111 RESID 137 (D): HA 4.852 4.852 4.945 -0.093 RESID 137 (D): CA 55.423 55.423 53.698 1.725 RESID 137 (D): CB 47.153 47.153 42.041 5.112 RESID 137 (D): H 8.253 8.253 8.940 -0.687 RESID 138 (F): N 118.473 118.473 118.858 -0.385 RESID 138 (F): HA 4.984 4.984 4.841 0.143 RESID 138 (F): CA 57.474 57.474 57.283 0.191 RESID 138 (F): CB 45.110 45.110 43.337 1.773 RESID 138 (F): H 8.610 8.610 7.510 1.100 RESID 139 (W): N 121.148 121.148 123.379 -2.231 RESID 139 (W): HA 5.339 5.339 5.388 -0.049 RESID 139 (W): CA 55.393 55.393 55.016 0.377 RESID 139 (W): CB 33.204 33.204 32.154 1.050 RESID 139 (W): H 9.011 9.011 9.108 -0.097 RESID 140 (C): N 126.463 126.463 124.239 2.224 RESID 140 (C): HA 4.641 4.641 4.279 0.362 RESID 140 (C): CA 58.317 58.317 60.958 -2.641 RESID 140 (C): CB 30.183 30.183 27.855 2.328 RESID 140 (C): H 7.967 7.967 9.007 -1.040 RESID 141 (F): N 127.283 127.283 127.193 0.090 RESID 141 (F): HA 4.030 4.030 4.638 -0.608 RESID 141 (F): CA 61.167 61.167 60.924 0.243 RESID 141 (F): CB 39.627 39.627 39.820 -0.193 RESID 141 (F): H 8.607 8.607 8.296 0.311 RESID 142 (E): N 121.245 121.245 119.581 1.664 RESID 142 (E): HA 4.026 4.026 4.216 -0.190 RESID 142 (E): CA 59.668 59.668 59.428 0.240 RESID 142 (E): CB 29.434 29.434 30.223 -0.789 RESID 142 (E): H 8.435 8.435 8.735 -0.300 RESID 143 (C): N 121.811 121.811 115.435 6.376 RESID 143 (C): HA 4.100 4.100 4.581 -0.481 RESID 143 (C): CA 62.538 62.538 59.051 3.487 RESID 143 (C): CB 30.090 30.090 27.502 2.588 RESID 143 (C): H 9.099 9.099 8.738 0.361 RESID 144 (E): N 115.924 115.924 117.219 -1.295 RESID 144 (E): CA 57.164 57.164 57.468 -0.304 RESID 144 (E): CB 26.836 26.836 26.769 0.067 RESID 144 (E): H 7.440 7.440 8.266 -0.826 RESID 145 (Q): N 113.001 113.001 116.478 -3.477 RESID 145 (Q): HA 4.600 4.600 4.623 -0.023 RESID 145 (Q): CA 54.491 54.491 54.281 0.210 RESID 145 (Q): CB 33.422 33.422 32.837 0.585 RESID 145 (Q): H 6.085 6.085 7.709 -1.624 RESID 146 (L): N 123.312 123.312 121.537 1.775 RESID 146 (L): HA 5.237 5.237 4.759 0.478 RESID 146 (L): CA 53.900 53.900 54.752 -0.852 RESID 146 (L): CB 44.522 44.522 43.446 1.076 RESID 146 (L): H 8.170 8.170 8.592 -0.422 RESID 147 (L): N 121.220 121.220 119.787 1.433 RESID 147 (L): CA 53.817 53.817 53.331 0.486 RESID 147 (L): CB 48.428 48.428 46.870 1.558 RESID 147 (L): H 9.056 9.056 8.251 0.805 RESID 148 (C): N 122.181 122.181 118.087 4.094 RESID 148 (C): HA 5.192 5.192 4.838 0.354 RESID 148 (C): CA 58.887 58.887 56.956 1.931 RESID 148 (C): CB 32.246 32.246 29.400 2.846 RESID 148 (C): H 9.563 9.563 8.442 1.121 RESID 149 (A): N 122.470 122.470 124.464 -1.994 RESID 149 (A): HA 4.367 4.367 4.039 0.328 RESID 149 (A): CA 56.620 56.620 55.662 0.958 RESID 149 (A): CB 18.723 18.723 18.500 0.223 RESID 149 (A): H 9.755 9.755 8.839 0.916 RESID 150 (K): N 119.603 119.603 115.979 3.624 RESID 150 (K): HA 4.246 4.246 4.197 0.049 RESID 150 (K): CA 60.067 60.067 59.002 1.065 RESID 150 (K): CB 32.762 32.762 32.284 0.478 RESID 150 (K): H 8.164 8.164 8.469 -0.305 RESID 151 (C): N 126.412 126.412 119.150 7.262 RESID 151 (C): HA 4.066 4.066 4.539 -0.473 RESID 151 (C): CA 65.420 65.420 61.858 3.562 RESID 151 (C): CB 30.383 30.383 26.980 3.403 RESID 151 (C): H 9.488 9.488 8.370 1.118 RESID 152 (F): N 121.071 121.071 122.098 -1.027 RESID 152 (F): HA 4.041 4.041 4.114 -0.073 RESID 152 (F): CA 61.474 61.474 60.034 1.440 RESID 152 (F): CB 39.555 39.555 38.662 0.893 RESID 152 (F): H 9.542 9.542 9.080 0.462 RESID 153 (E): N 119.668 119.668 119.544 0.124 RESID 153 (E): HA 3.715 3.715 3.514 0.201 RESID 153 (E): CA 59.933 59.933 59.622 0.311 RESID 153 (E): CB 29.487 29.487 29.260 0.227 RESID 153 (E): H 7.981 7.981 7.958 0.023 RESID 154 (A): N 120.177 120.177 120.648 -0.471 RESID 154 (A): HA 3.874 3.874 4.360 -0.486 RESID 154 (A): CA 55.226 55.226 54.870 0.356 RESID 154 (A): CB 18.061 18.061 18.223 -0.162 RESID 154 (A): H 7.137 7.137 7.736 -0.599 RESID 155 (H): N 119.388 119.388 119.526 -0.138 RESID 155 (H): HA 4.043 4.043 4.210 -0.167 RESID 155 (H): CA 59.924 59.924 60.019 -0.095 RESID 155 (H): CB 28.555 28.555 29.862 -1.307 RESID 155 (H): H 8.279 8.279 8.456 -0.177 RESID 156 (Q): N 114.980 114.980 118.515 -3.535 RESID 156 (Q): HA 3.819 3.819 4.006 -0.187 RESID 156 (Q): CA 56.820 56.820 58.290 -1.470 RESID 156 (Q): CB 29.605 29.605 28.482 1.123 RESID 156 (Q): H 8.104 8.104 8.166 -0.062 RESID 157 (W): N 118.736 118.736 119.818 -1.082 RESID 157 (W): HA 4.054 4.054 4.482 -0.428 RESID 157 (W): CA 59.578 59.578 59.170 0.408 RESID 157 (W): CB 28.962 28.962 29.825 -0.863 RESID 157 (W): H 7.349 7.349 7.471 -0.122 RESID 158 (F): N 113.516 113.516 118.369 -4.853 RESID 158 (F): HA 4.286 4.286 3.958 0.328 RESID 158 (F): CA 60.789 60.789 61.450 -0.660 RESID 158 (F): CB 40.921 40.921 39.703 1.218 RESID 158 (F): H 7.455 7.455 8.234 -0.779 RESID 159 (L): N 118.805 118.805 112.001 6.804 RESID 159 (L): HA 4.181 4.181 4.651 -0.470 RESID 159 (L): CA 53.838 53.838 52.949 0.889 RESID 159 (L): CB 44.243 44.243 43.849 0.394 RESID 159 (L): H 7.833 7.833 7.864 -0.031 RESID 160 (K): N 120.854 120.854 119.740 1.114 RESID 160 (K): HA 4.242 4.242 4.435 -0.193 RESID 160 (K): CA 55.141 55.141 56.268 -1.127 RESID 160 (K): CB 31.192 31.192 32.288 -1.096 RESID 160 (K): H 7.997 7.997 8.370 -0.372 RESID 161 (H): N 122.514 122.514 123.464 -0.950 RESID 161 (H): HA 5.115 5.115 4.808 0.307 RESID 161 (H): CA 52.378 52.378 55.517 -3.139 RESID 161 (H): CB 38.129 38.129 33.406 4.723 RESID 161 (H): H 8.289 8.289 8.530 -0.241 RESID 162 (E): N 123.113 123.113 122.309 0.804 RESID 162 (E): HA 4.571 4.571 4.705 -0.134 RESID 162 (E): CA 56.528 56.528 55.926 0.602 RESID 162 (E): CB 30.271 30.271 31.349 -1.078 RESID 162 (E): H 9.324 9.324 8.802 0.522 RESID 163 (A): N 126.233 126.233 125.726 0.507 RESID 163 (A): HA 5.172 5.172 4.467 0.705 RESID 163 (A): CA 51.676 51.676 51.064 0.612 RESID 163 (A): CB 23.038 23.038 22.152 0.886 RESID 163 (A): H 8.335 8.335 8.579 -0.244 RESID 164 (R): N 118.539 118.539 117.301 1.238 RESID 164 (R): HA 5.307 5.307 4.890 0.417 RESID 164 (R): CA 53.204 53.204 52.111 1.093 RESID 164 (R): CB 32.570 32.570 31.477 1.093 RESID 164 (R): H 8.960 8.960 7.799 1.161 RESID 165 (P): HA 4.421 4.421 3.276 1.145 RESID 165 (P): CA 62.259 62.259 62.164 0.095 RESID 165 (P): CB 32.121 32.121 32.163 -0.042 RESID 166 (L): N 121.733 121.733 119.734 1.999 RESID 166 (L): HA 4.018 4.018 4.416 -0.398 RESID 166 (L): CA 55.981 55.981 54.339 1.642 RESID 166 (L): CB 41.888 41.888 41.502 0.386 RESID 166 (L): H 7.720 7.720 7.999 -0.279 RESID 167 (A): N 122.477 122.477 120.492 1.985 RESID 167 (A): HA 4.332 4.332 4.495 -0.163 RESID 167 (A): CA 52.185 52.185 51.257 0.929 RESID 167 (A): CB 19.634 19.634 19.985 -0.351 RESID 167 (A): H 7.988 7.988 7.439 0.549 N HA C CA CB H RESID 120 (R): -2.258 -0.237 ----- 0.915 1.079 -0.124 RESID 121 (Q): 1.703 -0.220 ----- 0.250 -0.222 0.028 RESID 122 (I): 0.656 -0.155 ----- 0.264 -1.191 -0.339 RESID 123 (V): -0.257 -0.286 ----- -0.481 0.611 -0.099 RESID 124 (D): 2.490 -0.145 ----- -0.775 -0.284 0.270 RESID 125 (A): -1.567 -0.305 ----- 0.957 0.262 -0.180 RESID 126 (Q): -1.687 -0.112 ----- 0.573 -0.809 0.152 RESID 127 (A): 0.775 -0.301 ----- 0.646 0.432 -0.383 RESID 128 (V): 4.818 0.021 ----- 1.302 0.787 0.657 RESID 129 (C): 5.125 -0.526 ----- -1.152 3.049 0.565 RESID 130 (T): ----- -0.220 ----- 1.936 1.366 ----- RESID 131 (R): 1.710 -0.204 ----- 0.830 -0.874 0.485 RESID 132 (C): -0.315 0.447 ----- -0.122 5.509 0.251 RESID 133 (K): -2.527 -0.036 ----- 0.752 -0.514 -0.557 RESID 134 (E): 4.219 0.125 ----- 1.189 -0.355 0.779 RESID 135 (S): 1.814 0.052 ----- 1.246 1.263 -0.032 RESID 136 (A): 2.624 -0.733 ----- 0.563 -1.027 0.338 RESID 137 (D): -6.111 -0.093 ----- 1.725 5.112 -0.687 RESID 138 (F): -0.385 0.143 ----- 0.191 1.773 1.100 RESID 139 (W): -2.231 -0.049 ----- 0.377 1.050 -0.097 RESID 140 (C): 2.224 0.362 ----- -2.641 2.328 -1.040 RESID 141 (F): 0.090 -0.608 ----- 0.243 -0.193 0.311 RESID 142 (E): 1.664 -0.190 ----- 0.240 -0.789 -0.300 RESID 143 (C): 6.376 -0.481 ----- 3.487 2.588 0.361 RESID 144 (E): -1.295 ----- ----- -0.304 0.067 -0.826 RESID 145 (Q): -3.477 -0.023 ----- 0.210 0.585 -1.624 RESID 146 (L): 1.775 0.478 ----- -0.852 1.076 -0.422 RESID 147 (L): 1.433 ----- ----- 0.486 1.558 0.805 RESID 148 (C): 4.094 0.354 ----- 1.931 2.846 1.121 RESID 149 (A): -1.994 0.328 ----- 0.958 0.223 0.916 RESID 150 (K): 3.624 0.049 ----- 1.065 0.478 -0.305 RESID 151 (C): 7.262 -0.473 ----- 3.562 3.403 1.118 RESID 152 (F): -1.027 -0.073 ----- 1.440 0.893 0.462 RESID 153 (E): 0.124 0.201 ----- 0.311 0.227 0.023 RESID 154 (A): -0.471 -0.486 ----- 0.356 -0.162 -0.599 RESID 155 (H): -0.138 -0.167 ----- -0.095 -1.307 -0.177 RESID 156 (Q): -3.535 -0.187 ----- -1.470 1.123 -0.062 RESID 157 (W): -1.082 -0.428 ----- 0.408 -0.863 -0.122 RESID 158 (F): -4.853 0.328 ----- -0.660 1.218 -0.779 RESID 159 (L): 6.804 -0.470 ----- 0.889 0.394 -0.031 RESID 160 (K): 1.114 -0.193 ----- -1.127 -1.096 -0.372 RESID 161 (H): -0.950 0.307 ----- -3.139 4.723 -0.241 RESID 162 (E): 0.804 -0.134 ----- 0.602 -1.078 0.522 RESID 163 (A): 0.507 0.705 ----- 0.612 0.886 -0.244 RESID 164 (R): 1.238 0.417 ----- 1.093 1.093 1.161 RESID 165 (P): ----- 1.145 ----- 0.095 -0.042 ----- RESID 166 (L): 1.999 -0.398 ----- 1.642 0.386 -0.279 RESID 167 (A): 1.985 -0.163 ----- 0.929 -0.351 0.549 DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 46 Average Difference: -0.715 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 47 Average Difference: 0.057 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 49 Average Difference: -0.452 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.751 ppm Count: 49 Average Difference: -0.765 +/- 1.591 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 46 Average Difference: -0.045 +/- 0.607 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.498 4.498 4.660 -0.162 RESID 119 (S): CA 58.552 58.552 58.412 0.140 RESID 119 (S): CB 64.262 64.262 63.497 0.765 RESID 120 (R): N 122.938 122.938 122.422 0.516 RESID 120 (R): HA 4.250 4.250 4.364 -0.114 RESID 120 (R): CA 56.516 56.516 56.484 0.032 RESID 120 (R): CB 30.959 30.959 29.737 1.222 RESID 120 (R): H 8.444 8.444 8.501 -0.057 RESID 121 (Q): N 122.309 122.309 120.257 2.052 RESID 121 (Q): HA 4.250 4.250 4.498 -0.248 RESID 121 (Q): CA 56.222 56.222 54.884 1.338 RESID 121 (Q): CB 29.382 29.382 31.969 -2.587 RESID 121 (Q): H 8.400 8.400 8.099 0.301 RESID 122 (I): N 122.804 122.804 120.098 2.706 RESID 122 (I): HA 4.067 4.067 4.362 -0.295 RESID 122 (I): CA 61.266 61.266 61.102 0.164 RESID 122 (I): CB 38.646 38.646 39.902 -1.256 RESID 122 (I): H 8.131 8.131 8.490 -0.359 RESID 123 (V): N 123.773 123.773 124.053 -0.280 RESID 123 (V): HA 4.045 4.045 4.172 -0.127 RESID 123 (V): CA 62.321 62.321 62.560 -0.239 RESID 123 (V): CB 32.993 32.993 32.393 0.600 RESID 123 (V): H 8.087 8.087 8.335 -0.248 RESID 124 (D): N 124.000 124.000 119.892 4.108 RESID 124 (D): HA 4.521 4.521 4.727 -0.206 RESID 124 (D): CA 54.446 54.446 54.330 0.116 RESID 124 (D): CB 41.477 41.477 41.588 -0.111 RESID 124 (D): H 8.202 8.202 7.804 0.398 RESID 125 (A): N 123.995 123.995 125.265 -1.270 RESID 125 (A): HA 4.211 4.211 4.430 -0.219 RESID 125 (A): CA 53.047 53.047 52.072 0.975 RESID 125 (A): CB 19.371 19.371 19.168 0.203 RESID 125 (A): H 8.166 8.166 8.085 0.081 RESID 126 (Q): N 118.018 118.018 118.239 -0.221 RESID 126 (Q): HA 4.251 4.251 4.397 -0.146 RESID 126 (Q): CA 55.763 55.763 55.148 0.615 RESID 126 (Q): CB 29.465 29.465 29.595 -0.130 RESID 126 (Q): H 8.230 8.230 7.727 0.503 RESID 127 (A): N 125.931 125.931 122.007 3.924 RESID 127 (A): HA 4.366 4.366 4.603 -0.237 RESID 127 (A): CA 52.164 52.164 52.034 0.130 RESID 127 (A): CB 19.211 19.211 18.694 0.517 RESID 127 (A): H 8.186 8.186 8.344 -0.158 RESID 128 (V): N 119.197 119.197 112.471 6.726 RESID 128 (V): HA 4.513 4.513 4.485 0.028 RESID 128 (V): CA 60.004 60.004 60.030 -0.026 RESID 128 (V): CB 35.031 35.031 34.467 0.564 RESID 128 (V): H 8.088 8.088 7.496 0.592 RESID 129 (C): N 124.743 124.743 119.663 5.080 RESID 129 (C): HA 3.808 3.808 4.239 -0.431 RESID 129 (C): CA 59.537 59.537 61.154 -1.617 RESID 129 (C): CB 31.356 31.356 28.260 3.096 RESID 129 (C): H 9.322 9.322 8.701 0.621 RESID 130 (T): HA 4.032 4.032 4.262 -0.230 RESID 130 (T): CA 66.242 66.242 64.915 1.327 RESID 130 (T): CB 70.094 70.094 68.950 1.144 RESID 131 (R): N 121.745 121.745 119.946 1.799 RESID 131 (R): HA 4.227 4.227 4.447 -0.220 RESID 131 (R): CA 58.744 58.744 57.837 0.907 RESID 131 (R): CB 30.557 30.557 31.182 -0.625 RESID 131 (R): H 8.561 8.561 8.101 0.460 RESID 132 (C): N 118.014 118.014 117.637 0.377 RESID 132 (C): HA 4.878 4.878 4.466 0.412 RESID 132 (C): CA 59.151 59.151 59.428 -0.277 RESID 132 (C): CB 33.078 33.078 27.504 5.574 RESID 132 (C): H 8.109 8.109 8.029 0.080 RESID 133 (K): N 116.830 116.830 118.010 -1.180 RESID 133 (K): HA 4.120 4.120 4.056 0.064 RESID 133 (K): CA 58.598 58.598 57.908 0.690 RESID 133 (K): CB 29.610 29.610 30.763 -1.153 RESID 133 (K): H 7.904 7.904 8.093 -0.189 RESID 134 (E): N 120.535 120.535 115.374 5.161 RESID 134 (E): HA 4.487 4.487 4.384 0.103 RESID 134 (E): CA 56.698 56.698 55.738 0.960 RESID 134 (E): CB 30.348 30.348 30.666 -0.319 RESID 134 (E): H 8.310 8.310 7.516 0.794 RESID 135 (S): N 115.563 115.563 113.851 1.712 RESID 135 (S): HA 4.174 4.174 4.100 0.074 RESID 135 (S): CA 60.751 60.751 59.255 1.496 RESID 135 (S): CB 63.244 63.244 62.087 1.157 RESID 135 (S): H 8.742 8.742 8.730 0.012 RESID 136 (A): N 123.998 123.998 121.574 2.424 RESID 136 (A): HA 3.859 3.859 4.586 -0.727 RESID 136 (A): CA 52.204 52.204 51.703 0.501 RESID 136 (A): CB 21.431 21.431 22.785 -1.353 RESID 136 (A): H 8.009 8.009 7.669 0.340 RESID 137 (D): N 117.156 117.156 122.255 -5.099 RESID 137 (D): HA 4.852 4.852 5.009 -0.157 RESID 137 (D): CA 55.423 55.423 53.782 1.641 RESID 137 (D): CB 47.153 47.153 42.434 4.719 RESID 137 (D): H 8.253 8.253 8.995 -0.742 RESID 138 (F): N 118.473 118.473 119.043 -0.570 RESID 138 (F): HA 4.984 4.984 5.009 -0.025 RESID 138 (F): CA 57.474 57.474 57.267 0.207 RESID 138 (F): CB 45.110 45.110 43.512 1.598 RESID 138 (F): H 8.610 8.610 7.540 1.070 RESID 139 (W): N 121.148 121.148 121.833 -0.685 RESID 139 (W): HA 5.339 5.339 5.375 -0.036 RESID 139 (W): CA 55.393 55.393 55.686 -0.293 RESID 139 (W): CB 33.204 33.204 32.161 1.043 RESID 139 (W): H 9.011 9.011 8.526 0.485 RESID 140 (C): N 126.463 126.463 122.761 3.702 RESID 140 (C): HA 4.641 4.641 4.648 -0.007 RESID 140 (C): CA 58.317 58.317 60.556 -2.239 RESID 140 (C): CB 30.183 30.183 27.031 3.152 RESID 140 (C): H 7.967 7.967 8.810 -0.843 RESID 141 (F): N 127.283 127.283 126.167 1.116 RESID 141 (F): HA 4.030 4.030 4.542 -0.512 RESID 141 (F): CA 61.167 61.167 61.761 -0.594 RESID 141 (F): CB 39.627 39.627 39.752 -0.125 RESID 141 (F): H 8.607 8.607 8.802 -0.195 RESID 142 (E): N 121.245 121.245 118.610 2.635 RESID 142 (E): HA 4.026 4.026 4.233 -0.207 RESID 142 (E): CA 59.668 59.668 59.373 0.295 RESID 142 (E): CB 29.434 29.434 30.091 -0.657 RESID 142 (E): H 8.435 8.435 8.727 -0.292 RESID 143 (C): N 121.811 121.811 115.049 6.762 RESID 143 (C): HA 4.100 4.100 4.523 -0.423 RESID 143 (C): CA 62.538 62.538 59.326 3.212 RESID 143 (C): CB 30.090 30.090 26.574 3.516 RESID 143 (C): H 9.099 9.099 8.700 0.399 RESID 144 (E): N 115.924 115.924 116.436 -0.512 RESID 144 (E): CA 57.164 57.164 57.964 -0.800 RESID 144 (E): CB 26.836 26.836 26.944 -0.108 RESID 144 (E): H 7.440 7.440 8.463 -1.023 RESID 145 (Q): N 113.001 113.001 116.423 -3.422 RESID 145 (Q): HA 4.600 4.600 4.587 0.013 RESID 145 (Q): CA 54.491 54.491 53.883 0.609 RESID 145 (Q): CB 33.422 33.422 32.639 0.783 RESID 145 (Q): H 6.085 6.085 7.637 -1.552 RESID 146 (L): N 123.312 123.312 120.595 2.717 RESID 146 (L): HA 5.237 5.237 4.651 0.586 RESID 146 (L): CA 53.900 53.900 55.146 -1.246 RESID 146 (L): CB 44.522 44.522 43.494 1.028 RESID 146 (L): H 8.170 8.170 8.493 -0.323 RESID 147 (L): N 121.220 121.220 119.783 1.437 RESID 147 (L): CA 53.817 53.817 54.079 -0.262 RESID 147 (L): CB 48.428 48.428 46.896 1.532 RESID 147 (L): H 9.056 9.056 8.757 0.299 RESID 148 (C): N 122.181 122.181 118.437 3.744 RESID 148 (C): HA 5.192 5.192 4.913 0.279 RESID 148 (C): CA 58.887 58.887 56.642 2.245 RESID 148 (C): CB 32.246 32.246 29.476 2.770 RESID 148 (C): H 9.563 9.563 8.501 1.062 RESID 149 (A): N 122.470 122.470 124.868 -2.398 RESID 149 (A): HA 4.367 4.367 4.119 0.248 RESID 149 (A): CA 56.620 56.620 55.734 0.886 RESID 149 (A): CB 18.723 18.723 18.439 0.284 RESID 149 (A): H 9.755 9.755 8.927 0.828 RESID 150 (K): N 119.603 119.603 116.218 3.385 RESID 150 (K): HA 4.246 4.246 4.200 0.046 RESID 150 (K): CA 60.067 60.067 58.819 1.248 RESID 150 (K): CB 32.762 32.762 32.563 0.199 RESID 150 (K): H 8.164 8.164 8.449 -0.285 RESID 151 (C): N 126.412 126.412 118.356 8.056 RESID 151 (C): HA 4.066 4.066 4.574 -0.508 RESID 151 (C): CA 65.420 65.420 60.839 4.581 RESID 151 (C): CB 30.383 30.383 27.466 2.917 RESID 151 (C): H 9.488 9.488 8.346 1.142 RESID 152 (F): N 121.071 121.071 122.148 -1.077 RESID 152 (F): HA 4.041 4.041 4.194 -0.153 RESID 152 (F): CA 61.474 61.474 61.048 0.426 RESID 152 (F): CB 39.555 39.555 38.976 0.579 RESID 152 (F): H 9.542 9.542 9.108 0.433 RESID 153 (E): N 119.668 119.668 119.762 -0.094 RESID 153 (E): HA 3.715 3.715 3.321 0.394 RESID 153 (E): CA 59.933 59.933 59.124 0.809 RESID 153 (E): CB 29.487 29.487 28.730 0.757 RESID 153 (E): H 7.981 7.981 7.957 0.024 RESID 154 (A): N 120.177 120.177 120.982 -0.805 RESID 154 (A): HA 3.874 3.874 4.186 -0.312 RESID 154 (A): CA 55.226 55.226 54.829 0.397 RESID 154 (A): CB 18.061 18.061 18.039 0.022 RESID 154 (A): H 7.137 7.137 7.775 -0.638 RESID 155 (H): N 119.388 119.388 119.310 0.078 RESID 155 (H): HA 4.043 4.043 4.187 -0.144 RESID 155 (H): CA 59.924 59.924 59.605 0.319 RESID 155 (H): CB 28.555 28.555 29.707 -1.152 RESID 155 (H): H 8.279 8.279 8.096 0.183 RESID 156 (Q): N 114.980 114.980 118.794 -3.814 RESID 156 (Q): HA 3.819 3.819 4.063 -0.244 RESID 156 (Q): CA 56.820 56.820 59.005 -2.185 RESID 156 (Q): CB 29.605 29.605 28.314 1.291 RESID 156 (Q): H 8.104 8.104 7.837 0.267 RESID 157 (W): N 118.736 118.736 119.748 -1.012 RESID 157 (W): HA 4.054 4.054 4.378 -0.324 RESID 157 (W): CA 59.578 59.578 58.791 0.787 RESID 157 (W): CB 28.962 28.962 29.957 -0.996 RESID 157 (W): H 7.349 7.349 7.450 -0.101 RESID 158 (F): N 113.516 113.516 118.725 -5.209 RESID 158 (F): HA 4.286 4.286 4.057 0.229 RESID 158 (F): CA 60.789 60.789 61.611 -0.822 RESID 158 (F): CB 40.921 40.921 39.687 1.234 RESID 158 (F): H 7.455 7.455 8.298 -0.843 RESID 159 (L): N 118.805 118.805 111.265 7.540 RESID 159 (L): HA 4.181 4.181 4.581 -0.400 RESID 159 (L): CA 53.838 53.838 52.880 0.958 RESID 159 (L): CB 44.243 44.243 43.763 0.480 RESID 159 (L): H 7.833 7.833 8.019 -0.186 RESID 160 (K): N 120.854 120.854 119.863 0.991 RESID 160 (K): HA 4.242 4.242 4.494 -0.252 RESID 160 (K): CA 55.141 55.141 55.650 -0.509 RESID 160 (K): CB 31.192 31.192 31.973 -0.781 RESID 160 (K): H 7.997 7.997 8.180 -0.183 RESID 161 (H): N 122.514 122.514 123.439 -0.925 RESID 161 (H): HA 5.115 5.115 4.810 0.305 RESID 161 (H): CA 52.378 52.378 55.237 -2.859 RESID 161 (H): CB 38.129 38.129 32.946 5.183 RESID 161 (H): H 8.289 8.289 8.337 -0.048 RESID 162 (E): N 123.113 123.113 123.568 -0.455 RESID 162 (E): HA 4.571 4.571 4.487 0.084 RESID 162 (E): CA 56.528 56.528 55.658 0.870 RESID 162 (E): CB 30.271 30.271 30.770 -0.499 RESID 162 (E): H 9.324 9.324 8.227 1.097 RESID 163 (A): N 126.233 126.233 126.151 0.082 RESID 163 (A): HA 5.172 5.172 4.918 0.254 RESID 163 (A): CA 51.676 51.676 51.024 0.652 RESID 163 (A): CB 23.038 23.038 22.571 0.467 RESID 163 (A): H 8.335 8.335 8.524 -0.189 RESID 164 (R): N 118.539 118.539 118.274 0.265 RESID 164 (R): HA 5.307 5.307 4.887 0.420 RESID 164 (R): CA 53.204 53.204 52.014 1.190 RESID 164 (R): CB 32.570 32.570 31.626 0.944 RESID 164 (R): H 8.960 8.960 7.681 1.279 RESID 165 (P): HA 4.421 4.421 3.415 1.006 RESID 165 (P): CA 62.259 62.259 62.344 -0.085 RESID 165 (P): CB 32.121 32.121 32.084 0.037 RESID 166 (L): N 121.733 121.733 122.954 -1.221 RESID 166 (L): HA 4.018 4.018 4.167 -0.149 RESID 166 (L): CA 55.981 55.981 56.016 -0.035 RESID 166 (L): CB 41.888 41.888 41.901 -0.013 RESID 166 (L): H 7.720 7.720 7.879 -0.159 RESID 167 (A): N 122.477 122.477 120.890 1.587 RESID 167 (A): HA 4.332 4.332 4.171 0.161 RESID 167 (A): CA 52.185 52.185 52.036 0.149 RESID 167 (A): CB 19.634 19.634 19.183 0.451 RESID 167 (A): H 7.988 7.988 7.566 0.422 N HA C CA CB H RESID 120 (R): 0.516 -0.114 ----- 0.032 1.222 -0.057 RESID 121 (Q): 2.052 -0.248 ----- 1.338 -2.587 0.301 RESID 122 (I): 2.706 -0.295 ----- 0.164 -1.256 -0.359 RESID 123 (V): -0.280 -0.127 ----- -0.239 0.600 -0.248 RESID 124 (D): 4.108 -0.206 ----- 0.116 -0.111 0.398 RESID 125 (A): -1.270 -0.219 ----- 0.975 0.203 0.081 RESID 126 (Q): -0.221 -0.146 ----- 0.615 -0.130 0.503 RESID 127 (A): 3.924 -0.237 ----- 0.130 0.517 -0.158 RESID 128 (V): 6.726 0.028 ----- -0.026 0.564 0.592 RESID 129 (C): 5.080 -0.431 ----- -1.617 3.096 0.621 RESID 130 (T): ----- -0.230 ----- 1.327 1.144 ----- RESID 131 (R): 1.799 -0.220 ----- 0.907 -0.625 0.460 RESID 132 (C): 0.377 0.412 ----- -0.277 5.574 0.080 RESID 133 (K): -1.180 0.064 ----- 0.690 -1.153 -0.189 RESID 134 (E): 5.161 0.103 ----- 0.960 -0.319 0.794 RESID 135 (S): 1.712 0.074 ----- 1.496 1.157 0.012 RESID 136 (A): 2.424 -0.727 ----- 0.501 -1.353 0.340 RESID 137 (D): -5.099 -0.157 ----- 1.641 4.719 -0.742 RESID 138 (F): -0.570 -0.025 ----- 0.207 1.598 1.070 RESID 139 (W): -0.685 -0.036 ----- -0.293 1.043 0.485 RESID 140 (C): 3.702 -0.007 ----- -2.239 3.152 -0.843 RESID 141 (F): 1.116 -0.512 ----- -0.594 -0.125 -0.195 RESID 142 (E): 2.635 -0.207 ----- 0.295 -0.657 -0.292 RESID 143 (C): 6.762 -0.423 ----- 3.212 3.516 0.399 RESID 144 (E): -0.512 ----- ----- -0.800 -0.108 -1.023 RESID 145 (Q): -3.422 0.013 ----- 0.609 0.783 -1.552 RESID 146 (L): 2.717 0.586 ----- -1.246 1.028 -0.323 RESID 147 (L): 1.437 ----- ----- -0.262 1.532 0.299 RESID 148 (C): 3.744 0.279 ----- 2.245 2.770 1.062 RESID 149 (A): -2.398 0.248 ----- 0.886 0.284 0.828 RESID 150 (K): 3.385 0.046 ----- 1.248 0.199 -0.285 RESID 151 (C): 8.056 -0.508 ----- 4.581 2.917 1.142 RESID 152 (F): -1.077 -0.153 ----- 0.426 0.579 0.433 RESID 153 (E): -0.094 0.394 ----- 0.809 0.757 0.024 RESID 154 (A): -0.805 -0.312 ----- 0.397 0.022 -0.638 RESID 155 (H): 0.078 -0.144 ----- 0.319 -1.152 0.183 RESID 156 (Q): -3.814 -0.244 ----- -2.185 1.291 0.267 RESID 157 (W): -1.012 -0.324 ----- 0.787 -0.996 -0.101 RESID 158 (F): -5.209 0.229 ----- -0.822 1.234 -0.843 RESID 159 (L): 7.540 -0.400 ----- 0.958 0.480 -0.186 RESID 160 (K): 0.991 -0.252 ----- -0.509 -0.781 -0.183 RESID 161 (H): -0.925 0.305 ----- -2.859 5.183 -0.048 RESID 162 (E): -0.455 0.084 ----- 0.870 -0.499 1.097 RESID 163 (A): 0.082 0.254 ----- 0.652 0.467 -0.189 RESID 164 (R): 0.265 0.420 ----- 1.190 0.944 1.279 RESID 165 (P): ----- 1.006 ----- -0.085 0.037 ----- RESID 166 (L): -1.221 -0.149 ----- -0.035 -0.013 -0.159 RESID 167 (A): 1.587 0.161 ----- 0.149 0.451 0.422 DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 46 Average Difference: -1.096 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 47 Average Difference: 0.053 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 49 Average Difference: -0.343 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.824 ppm Count: 49 Average Difference: -0.775 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 46 Average Difference: -0.099 +/- 0.603 ppm