For BMRB entry 25887: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 116.301 7.242 RESID 101 (I): HA 4.608 4.608 4.913 -0.305 RESID 101 (I): C 172.659 172.659 173.638 -0.979 RESID 101 (I): CA 60.654 60.654 60.093 0.561 RESID 101 (I): CB 41.301 41.301 41.363 -0.062 RESID 101 (I): H 8.681 8.681 8.282 0.399 RESID 102 (W): N 123.817 123.817 120.979 2.838 RESID 102 (W): HA 5.098 5.098 5.153 -0.055 RESID 102 (W): C 175.757 175.757 175.858 -0.101 RESID 102 (W): CA 55.779 55.779 56.281 -0.502 RESID 102 (W): CB 30.206 30.206 30.115 0.091 RESID 102 (W): H 8.008 8.008 8.505 -0.497 RESID 103 (C): N 116.424 116.424 119.630 -3.206 RESID 103 (C): HA 5.095 5.095 4.777 0.318 RESID 103 (C): C 175.070 175.070 172.990 2.080 RESID 103 (C): CA 52.011 52.011 57.484 -5.473 RESID 103 (C): CB 41.944 41.944 31.633 10.311 RESID 103 (C): H 8.481 8.481 8.882 -0.401 RESID 104 (H): N 123.159 123.159 118.823 4.336 RESID 104 (H): HA 4.596 4.596 5.204 -0.608 RESID 104 (H): C 176.075 176.075 175.331 0.744 RESID 104 (H): CA 58.733 58.733 55.516 3.217 RESID 104 (H): CB 30.984 30.984 29.786 1.198 RESID 104 (H): H 9.364 9.364 8.580 0.784 RESID 105 (Q): N 123.570 123.570 123.713 -0.143 RESID 105 (Q): HA 4.978 4.978 4.758 0.220 RESID 105 (Q): C 173.623 173.623 175.200 -1.577 RESID 105 (Q): CA 54.369 54.369 55.196 -0.827 RESID 105 (Q): CB 30.782 30.782 29.502 1.280 RESID 105 (Q): H 8.108 8.108 8.076 0.032 RESID 106 (C): N 118.604 118.604 119.135 -0.531 RESID 106 (C): HA 4.951 4.951 4.656 0.295 RESID 106 (C): C 171.120 171.120 176.251 -5.131 RESID 106 (C): CA 53.907 53.907 59.102 -5.195 RESID 106 (C): CB 40.639 40.639 29.238 11.401 RESID 106 (C): H 8.458 8.458 8.251 0.207 RESID 107 (T): N 113.541 113.541 116.805 -3.264 RESID 107 (T): HA 5.500 5.500 4.134 1.366 RESID 107 (T): C 173.592 173.592 175.223 -1.631 RESID 107 (T): CA 60.161 60.161 65.503 -5.342 RESID 107 (T): CB 71.879 71.879 69.259 2.620 RESID 107 (T): H 8.400 8.400 8.876 -0.476 RESID 108 (G): N 110.549 110.549 106.742 3.807 RESID 108 (G): C 171.694 171.694 172.951 -1.257 RESID 108 (G): CA 45.448 45.448 44.847 0.601 RESID 108 (G): H 8.817 8.817 7.427 1.390 RESID 109 (F): N 120.830 120.830 120.003 0.827 RESID 109 (F): HA 5.124 5.124 4.130 0.994 RESID 109 (F): C 177.225 177.225 175.814 1.411 RESID 109 (F): CA 58.438 58.438 58.607 -0.169 RESID 109 (F): CB 38.408 38.408 36.727 1.681 RESID 109 (F): H 8.924 8.924 8.434 0.490 RESID 110 (G): N 113.069 113.069 104.801 8.268 RESID 110 (G): C 172.546 172.546 174.655 -2.109 RESID 110 (G): CA 45.708 45.708 44.780 0.928 RESID 110 (G): H 9.442 9.442 7.908 1.534 RESID 111 (G): N 106.335 106.335 108.850 -2.515 RESID 111 (G): C 171.664 171.664 174.834 -3.170 RESID 111 (G): CA 44.256 44.256 44.391 -0.135 RESID 111 (G): H 7.095 7.095 7.293 -0.199 RESID 112 (C): N 111.804 111.804 118.385 -6.581 RESID 112 (C): HA 4.756 4.756 4.433 0.323 RESID 112 (C): C 171.027 171.027 174.547 -3.520 RESID 112 (C): CA 56.123 56.123 58.399 -2.276 RESID 112 (C): CB 41.790 41.790 27.936 13.854 RESID 112 (C): H 8.477 8.477 7.694 0.783 RESID 113 (S): N 116.083 116.083 117.045 -0.962 RESID 113 (S): HA 4.603 4.603 4.097 0.506 RESID 113 (S): C 174.536 174.536 172.810 1.726 RESID 113 (S): CA 56.493 56.493 57.548 -1.055 RESID 113 (S): CB 65.160 65.160 65.349 -0.189 RESID 113 (S): H 8.693 8.693 8.302 0.391 RESID 114 (H): N 126.668 126.668 120.811 5.857 RESID 114 (H): HA 4.568 4.568 4.675 -0.107 RESID 114 (H): C 172.515 172.515 174.739 -2.224 RESID 114 (H): CA 56.887 56.887 56.449 0.438 RESID 114 (H): CB 27.276 27.276 32.652 -5.376 RESID 114 (H): H 11.587 11.587 7.912 3.675 RESID 115 (G): N 119.128 119.128 113.325 5.803 RESID 115 (G): C 173.018 173.018 174.178 -1.160 RESID 115 (G): CA 46.457 46.457 45.467 0.990 RESID 115 (G): H 9.361 9.361 8.795 0.566 RESID 116 (S): N 118.656 118.656 120.750 -2.094 RESID 116 (S): HA 4.451 4.451 4.848 -0.397 RESID 116 (S): C 171.848 171.848 173.561 -1.713 RESID 116 (S): CA 57.256 57.256 57.152 0.104 RESID 116 (S): CB 64.697 64.697 67.064 -2.367 RESID 116 (S): H 8.151 8.151 8.945 -0.794 RESID 117 (R): N 124.682 124.682 120.993 3.689 RESID 117 (R): HA 2.954 2.954 3.366 -0.412 RESID 117 (R): C 176.671 176.671 175.768 0.903 RESID 117 (R): CA 56.755 56.755 55.469 1.286 RESID 117 (R): CB 30.117 30.117 29.078 1.039 RESID 117 (R): H 7.629 7.629 8.198 -0.569 RESID 118 (C): N 122.932 122.932 123.504 -0.572 RESID 118 (C): HA 4.874 4.874 4.152 0.722 RESID 118 (C): C 174.577 174.577 174.912 -0.335 RESID 118 (C): CA 52.996 52.996 59.381 -6.385 RESID 118 (C): CB 39.297 39.297 27.535 11.762 RESID 118 (C): H 7.852 7.852 7.762 0.090 RESID 119 (L): N 120.027 120.027 121.624 -1.597 RESID 119 (L): HA 4.301 4.301 4.392 -0.091 RESID 119 (L): C 178.394 178.394 178.889 -0.495 RESID 119 (L): CA 55.216 55.216 53.504 1.712 RESID 119 (L): CB 41.691 41.691 42.799 -1.108 RESID 119 (L): H 7.980 7.980 8.332 -0.352 RESID 120 (R): N 120.159 120.159 124.487 -4.328 RESID 120 (R): HA 4.038 4.038 3.891 0.147 RESID 120 (R): C 175.624 175.624 176.424 -0.800 RESID 120 (R): CA 58.416 58.416 58.915 -0.499 RESID 120 (R): CB 29.988 29.988 30.143 -0.155 RESID 120 (R): H 8.523 8.523 8.658 -0.135 RESID 121 (D): N 115.199 115.199 116.877 -1.678 RESID 121 (D): HA 4.530 4.530 4.575 -0.045 RESID 121 (D): C 175.593 175.593 175.865 -0.272 RESID 121 (D): CA 54.424 54.424 55.180 -0.756 RESID 121 (D): CB 40.034 40.034 40.801 -0.767 RESID 121 (D): H 8.252 8.252 8.315 -0.063 RESID 122 (S): N 114.383 114.383 113.553 0.830 RESID 122 (S): HA 4.124 4.124 4.430 -0.306 RESID 122 (S): C 173.264 173.264 174.404 -1.140 RESID 122 (S): CA 60.703 60.703 59.227 1.476 RESID 122 (S): CB 62.879 62.879 62.918 -0.039 RESID 122 (S): H 7.612 7.612 7.756 -0.144 RESID 123 (T): N 111.852 111.852 121.701 -9.849 RESID 123 (T): HA 4.519 4.519 4.491 0.028 RESID 123 (T): C 173.356 173.356 173.432 -0.076 RESID 123 (T): CA 61.888 61.888 62.014 -0.126 RESID 123 (T): CB 70.830 70.830 69.339 1.491 RESID 123 (T): H 8.413 8.413 8.581 -0.168 RESID 124 (H): N 120.615 120.615 117.483 3.132 RESID 124 (H): HA 5.156 5.156 4.944 0.212 RESID 124 (H): C 174.177 174.177 173.988 0.189 RESID 124 (H): CA 56.000 56.000 55.214 0.786 RESID 124 (H): CB 34.744 34.744 33.285 1.459 RESID 124 (H): H 8.630 8.630 7.725 0.905 RESID 125 (C): N 115.755 115.755 118.322 -2.567 RESID 125 (C): HA 5.716 5.716 5.257 0.459 RESID 125 (C): C 174.906 174.906 173.456 1.450 RESID 125 (C): CA 52.172 52.172 57.896 -5.724 RESID 125 (C): CB 36.484 36.484 29.328 7.156 RESID 125 (C): H 9.102 9.102 8.581 0.521 RESID 126 (V): N 121.353 121.353 120.288 1.065 RESID 126 (V): HA 5.199 5.199 4.497 0.702 RESID 126 (V): C 176.004 176.004 174.729 1.275 RESID 126 (V): CA 60.555 60.555 60.800 -0.245 RESID 126 (V): CB 35.605 35.605 35.586 0.019 RESID 126 (V): H 9.077 9.077 9.206 -0.129 RESID 127 (T): N 125.497 125.497 122.642 2.855 RESID 127 (T): HA 5.192 5.192 4.714 0.478 RESID 127 (T): C 173.510 173.510 173.265 0.245 RESID 127 (T): CA 61.909 61.909 61.639 0.270 RESID 127 (T): CB 71.018 71.018 70.320 0.698 RESID 127 (T): H 9.031 9.031 8.430 0.601 RESID 128 (T): N 121.196 121.196 119.975 1.221 RESID 128 (T): HA 5.500 5.500 5.338 0.162 RESID 128 (T): C 172.228 172.228 173.257 -1.029 RESID 128 (T): CA 59.004 59.004 59.574 -0.570 RESID 128 (T): CB 70.306 70.306 69.721 0.586 RESID 128 (T): H 9.625 9.625 8.602 1.023 RESID 129 (A): N 124.169 124.169 129.662 -5.493 RESID 129 (A): HA 5.500 5.500 5.219 0.281 RESID 129 (A): C 176.424 176.424 176.323 0.101 RESID 129 (A): CA 50.495 50.495 50.497 -0.002 RESID 129 (A): CB 21.348 21.348 20.249 1.099 RESID 129 (A): H 8.539 8.539 8.236 0.303 RESID 130 (T): N 116.687 116.687 117.599 -0.912 RESID 130 (T): HA 4.890 4.890 4.570 0.320 RESID 130 (T): C 172.854 172.854 173.497 -0.643 RESID 130 (T): CA 60.678 60.678 61.145 -0.467 RESID 130 (T): CB 70.352 70.352 70.992 -0.640 RESID 130 (T): H 8.636 8.636 8.753 -0.117 RESID 131 (R): N 124.260 124.260 120.557 3.703 RESID 131 (R): HA 4.650 4.650 4.469 0.181 RESID 131 (R): C 175.603 175.603 175.636 -0.033 RESID 131 (R): CA 55.458 55.458 55.975 -0.517 RESID 131 (R): CB 30.755 30.755 31.056 -0.301 RESID 131 (R): H 8.540 8.540 8.706 -0.166 RESID 132 (V): N 121.349 121.349 113.040 8.309 RESID 132 (V): HA 4.232 4.232 4.443 -0.211 RESID 132 (V): C 175.727 175.727 176.368 -0.641 RESID 132 (V): CA 61.835 61.835 59.865 1.970 RESID 132 (V): CB 32.636 32.636 33.914 -1.278 RESID 132 (V): H 8.430 8.430 7.832 0.598 RESID 133 (L): N 124.364 124.364 116.424 7.940 RESID 133 (L): HA 4.452 4.452 4.392 0.060 RESID 133 (L): C 176.753 176.753 177.354 -0.601 RESID 133 (L): CA 54.748 54.748 56.146 -1.398 RESID 133 (L): CB 41.873 41.873 42.310 -0.437 RESID 133 (L): H 8.246 8.246 8.436 -0.190 RESID 134 (S): N 114.791 114.791 114.274 0.517 RESID 134 (S): HA 4.490 4.490 4.300 0.190 RESID 134 (S): C 173.900 173.900 174.631 -0.731 RESID 134 (S): CA 57.970 57.970 58.847 -0.877 RESID 134 (S): CB 63.375 63.375 64.243 -0.868 RESID 134 (S): H 8.078 8.078 7.944 0.134 RESID 135 (N): N 119.634 119.634 121.388 -1.754 RESID 135 (N): HA 4.777 4.777 4.706 0.071 RESID 135 (N): C 175.337 175.337 174.966 0.371 RESID 135 (N): CA 53.070 53.070 53.705 -0.635 RESID 135 (N): CB 38.346 38.346 38.977 -0.631 RESID 135 (N): H 8.287 8.287 8.613 -0.326 RESID 136 (T): N 112.097 112.097 114.391 -2.294 RESID 136 (T): HA 4.311 4.311 4.520 -0.209 RESID 136 (T): C 174.280 174.280 173.439 0.841 RESID 136 (T): CA 62.131 62.131 61.592 0.539 RESID 136 (T): CB 69.106 69.106 69.795 -0.689 RESID 136 (T): H 8.085 8.085 7.425 0.660 RESID 137 (E): N 120.207 120.207 126.193 -5.986 RESID 137 (E): HA 4.364 4.364 4.598 -0.234 RESID 137 (E): C 175.296 175.296 176.651 -1.355 RESID 137 (E): CA 55.754 55.754 55.777 -0.023 RESID 137 (E): CB 29.189 29.189 32.280 -3.091 RESID 137 (E): H 8.035 8.035 8.417 -0.382 RESID 138 (D): N 119.742 119.742 121.575 -1.833 RESID 138 (D): HA 4.605 4.605 4.565 0.040 RESID 138 (D): C 174.978 174.978 176.315 -1.337 RESID 138 (D): CA 53.880 53.880 54.968 -1.088 RESID 138 (D): CB 40.235 40.235 41.381 -1.146 RESID 138 (D): H 8.097 8.097 8.712 -0.615 RESID 139 (L): N 121.008 121.008 117.805 3.203 RESID 139 (L): HA 4.777 4.777 4.710 0.067 RESID 139 (L): CA 52.011 52.011 52.117 -0.106 RESID 139 (L): CB 42.693 42.693 41.558 1.135 RESID 139 (L): H 8.021 8.021 7.410 0.611 RESID 140 (P): HA 4.634 4.634 4.451 0.183 RESID 140 (P): C 175.419 175.419 175.753 -0.334 RESID 140 (P): CA 62.063 62.063 62.238 -0.175 RESID 140 (P): CB 31.890 31.890 32.839 -0.949 RESID 141 (L): N 123.715 123.715 122.539 1.176 RESID 141 (L): HA 4.176 4.176 4.477 -0.301 RESID 141 (L): C 175.870 175.870 175.339 0.531 RESID 141 (L): CA 55.190 55.190 54.303 0.887 RESID 141 (L): CB 41.678 41.678 43.716 -2.038 RESID 141 (L): H 8.569 8.569 8.201 0.368 RESID 142 (V): N 131.573 131.573 125.227 6.346 RESID 142 (V): HA 5.150 5.150 4.748 0.402 RESID 142 (V): C 174.198 174.198 174.975 -0.777 RESID 142 (V): CA 60.583 60.583 61.133 -0.550 RESID 142 (V): CB 33.230 33.230 33.142 0.088 RESID 142 (V): H 9.005 9.005 8.311 0.694 RESID 143 (T): N 121.430 121.430 124.041 -2.611 RESID 143 (T): HA 4.967 4.967 4.916 0.051 RESID 143 (T): C 172.546 172.546 173.833 -1.287 RESID 143 (T): CA 61.343 61.343 62.406 -1.063 RESID 143 (T): CB 69.917 69.917 69.751 0.166 RESID 143 (T): H 8.744 8.744 8.472 0.272 RESID 144 (K): N 126.310 126.310 128.329 -2.019 RESID 144 (K): HA 5.589 5.589 5.327 0.262 RESID 144 (K): C 175.839 175.839 176.037 -0.198 RESID 144 (K): CA 54.667 54.667 55.164 -0.497 RESID 144 (K): CB 35.577 35.577 35.600 -0.023 RESID 144 (K): H 9.397 9.397 8.311 1.086 RESID 145 (M): N 117.942 117.942 117.888 0.054 RESID 145 (M): HA 5.058 5.058 4.972 0.086 RESID 145 (M): C 174.454 174.454 173.103 1.351 RESID 145 (M): CA 54.843 54.843 54.572 0.271 RESID 145 (M): CB 35.827 35.827 35.266 0.561 RESID 145 (M): H 8.729 8.729 8.779 -0.050 RESID 146 (C): N 119.031 119.031 117.265 1.766 RESID 146 (C): HA 5.508 5.508 5.486 0.022 RESID 146 (C): C 175.029 175.029 174.193 0.836 RESID 146 (C): CA 56.669 56.669 57.801 -1.132 RESID 146 (C): CB 46.298 46.298 30.588 15.710 RESID 146 (C): H 8.642 8.642 8.499 0.143 RESID 147 (H): N 120.858 120.858 119.388 1.470 RESID 147 (H): HA 4.643 4.643 4.678 -0.035 RESID 147 (H): C 173.223 173.223 174.460 -1.237 RESID 147 (H): CA 57.601 57.601 56.364 1.237 RESID 147 (H): CB 33.820 33.820 33.031 0.789 RESID 147 (H): H 9.423 9.423 8.768 0.655 RESID 148 (I): N 125.370 125.370 120.999 4.371 RESID 148 (I): HA 4.370 4.370 4.322 0.048 RESID 148 (I): CA 62.538 62.538 61.559 0.979 RESID 148 (I): CB 36.096 36.096 36.509 -0.413 RESID 148 (I): H 8.374 8.374 8.052 0.322 RESID 149 (G): N 118.093 118.093 110.095 7.998 RESID 149 (G): C 170.853 170.853 172.067 -1.214 RESID 149 (G): CA 43.541 43.541 45.056 -1.515 RESID 149 (G): H 8.367 8.367 7.551 0.816 RESID 150 (C): N 118.529 118.529 121.030 -2.501 RESID 150 (C): HA 4.818 4.818 4.923 -0.105 RESID 150 (C): CA 50.265 50.265 56.448 -6.183 RESID 150 (C): CB 38.752 38.752 26.158 12.594 RESID 150 (C): H 8.187 8.187 8.500 -0.313 RESID 151 (P): HA 4.344 4.344 4.565 -0.221 RESID 151 (P): CA 62.428 62.428 62.861 -0.433 RESID 151 (P): CB 31.672 31.672 32.284 -0.612 RESID 152 (D): N 117.148 117.148 119.520 -2.372 RESID 152 (D): HA 4.640 4.640 4.869 -0.229 RESID 152 (D): C 175.624 175.624 174.948 0.676 RESID 152 (D): CA 51.410 51.410 53.847 -2.437 RESID 152 (D): CB 41.691 41.691 43.279 -1.588 RESID 152 (D): H 7.668 7.668 8.254 -0.586 RESID 153 (I): N 119.719 119.719 121.763 -2.044 RESID 153 (I): HA 3.913 3.913 4.492 -0.579 RESID 153 (I): CA 64.996 64.996 58.993 6.003 RESID 153 (I): CB 35.994 35.994 39.983 -3.989 RESID 153 (I): H 8.327 8.327 8.355 -0.028 RESID 154 (P): HA 4.364 4.364 4.441 -0.077 RESID 154 (P): C 178.333 178.333 177.798 0.535 RESID 154 (P): CA 65.003 65.003 64.296 0.707 RESID 154 (P): CB 30.777 30.777 31.860 -1.083 RESID 155 (S): N 112.667 112.667 113.754 -1.087 RESID 155 (S): HA 4.303 4.303 4.267 0.036 RESID 155 (S): C 175.450 175.450 175.734 -0.284 RESID 155 (S): CA 60.312 60.312 60.117 0.195 RESID 155 (S): CB 62.816 62.816 62.523 0.293 RESID 155 (S): H 7.883 7.883 8.073 -0.190 RESID 156 (L): N 120.903 120.903 121.825 -0.922 RESID 156 (L): HA 4.305 4.305 4.152 0.153 RESID 156 (L): C 177.974 177.974 176.666 1.308 RESID 156 (L): CA 55.516 55.516 56.942 -1.426 RESID 156 (L): CB 42.080 42.080 42.279 -0.198 RESID 156 (L): H 7.770 7.770 7.406 0.364 RESID 157 (G): N 105.004 105.004 106.172 -1.168 RESID 157 (G): C 174.321 174.321 173.918 0.403 RESID 157 (G): CA 46.187 46.187 45.258 0.929 RESID 157 (G): H 7.666 7.666 7.558 0.108 RESID 158 (L): N 119.534 119.534 118.050 1.484 RESID 158 (L): HA 4.532 4.532 4.680 -0.148 RESID 158 (L): C 176.712 176.712 177.267 -0.555 RESID 158 (L): CA 53.760 53.760 54.224 -0.464 RESID 158 (L): CB 42.761 42.761 41.926 0.835 RESID 158 (L): H 8.203 8.203 8.417 -0.214 RESID 159 (G): N 108.700 108.700 107.442 1.258 RESID 159 (G): CA 44.416 44.416 44.966 -0.550 RESID 159 (G): H 8.055 8.055 7.841 0.214 RESID 160 (P): HA 4.376 4.376 4.361 0.015 RESID 160 (P): C 177.112 177.112 176.262 0.850 RESID 160 (P): CA 63.311 63.311 62.518 0.793 RESID 160 (P): CB 31.562 31.562 32.141 -0.579 RESID 161 (Y): N 119.287 119.287 113.736 5.551 RESID 161 (Y): HA 4.818 4.818 4.215 0.603 RESID 161 (Y): CA 56.419 56.419 58.818 -2.399 RESID 161 (Y): CB 36.961 36.961 36.539 0.422 RESID 161 (Y): H 8.130 8.130 7.918 0.212 RESID 162 (V): HA 4.733 4.733 4.229 0.504 RESID 162 (V): CA 60.346 60.346 61.206 -0.860 RESID 162 (V): CB 38.408 38.408 33.725 4.683 RESID 163 (S): N 119.428 119.428 123.567 -4.139 RESID 163 (S): HA 4.788 4.788 4.837 -0.049 RESID 163 (S): C 173.141 173.141 172.882 0.259 RESID 163 (S): CA 56.672 56.672 56.914 -0.242 RESID 163 (S): CB 64.650 64.650 64.805 -0.155 RESID 163 (S): H 8.641 8.641 8.291 0.350 RESID 164 (I): N 123.448 123.448 126.279 -2.831 RESID 164 (I): HA 4.746 4.746 4.745 0.001 RESID 164 (I): CA 60.629 60.629 60.415 0.214 RESID 164 (I): CB 41.311 41.311 40.443 0.868 RESID 164 (I): H 8.496 8.496 8.651 -0.155 RESID 165 (A): N 129.783 129.783 131.428 -1.645 RESID 165 (A): HA 4.870 4.870 4.830 0.040 RESID 165 (A): C 176.219 176.219 175.847 0.372 RESID 165 (A): CA 50.780 50.780 50.695 0.085 RESID 165 (A): CB 21.348 21.348 20.178 1.170 RESID 165 (A): H 8.941 8.941 8.770 0.171 RESID 166 (C): N 119.842 119.842 120.938 -1.096 RESID 166 (C): HA 5.552 5.552 5.514 0.038 RESID 166 (C): C 172.289 172.289 174.926 -2.637 RESID 166 (C): CA 53.119 53.119 57.301 -4.182 RESID 166 (C): CB 48.826 48.826 29.601 19.225 RESID 166 (C): H 9.049 9.049 8.603 0.446 RESID 167 (C): N 118.569 118.569 117.457 1.112 RESID 167 (C): HA 5.236 5.236 4.861 0.375 RESID 167 (C): C 173.562 173.562 173.310 0.252 RESID 167 (C): CA 55.141 55.141 58.420 -3.279 RESID 167 (C): CB 45.463 45.463 30.070 15.393 RESID 167 (C): H 9.297 9.297 8.941 0.356 RESID 168 (Q): N 118.916 118.916 120.848 -1.932 RESID 168 (Q): HA 4.830 4.830 4.481 0.349 RESID 168 (Q): C 174.362 174.362 174.534 -0.172 RESID 168 (Q): CA 55.985 55.985 55.474 0.511 RESID 168 (Q): CB 31.688 31.688 26.837 4.851 RESID 168 (Q): H 9.105 9.105 8.656 0.449 RESID 169 (T): N 110.926 110.926 112.412 -1.486 RESID 169 (T): HA 4.813 4.813 4.555 0.258 RESID 169 (T): C 173.859 173.859 173.930 -0.071 RESID 169 (T): CA 60.038 60.038 60.124 -0.086 RESID 169 (T): CB 71.377 71.377 71.807 -0.430 RESID 169 (T): H 7.540 7.540 7.483 0.057 RESID 170 (S): N 117.386 117.386 119.242 -1.856 RESID 170 (S): HA 4.850 4.850 4.288 0.562 RESID 170 (S): C 175.757 175.757 175.816 -0.059 RESID 170 (S): CA 60.987 60.987 58.939 2.048 RESID 170 (S): CB 63.104 63.104 63.380 -0.276 RESID 170 (S): H 8.814 8.814 8.614 0.200 RESID 171 (L): N 116.724 116.724 119.138 -2.414 RESID 171 (L): HA 3.660 3.660 3.812 -0.152 RESID 171 (L): C 176.055 176.055 177.243 -1.188 RESID 171 (L): CA 56.025 56.025 55.672 0.353 RESID 171 (L): CB 37.288 37.288 39.464 -2.176 RESID 171 (L): H 9.570 9.570 8.608 0.962 RESID 172 (C): N 113.842 113.842 114.453 -0.611 RESID 172 (C): HA 4.614 4.614 4.514 0.100 RESID 172 (C): C 174.424 174.424 174.818 -0.394 RESID 172 (C): CA 57.810 57.810 57.752 0.058 RESID 172 (C): CB 45.571 45.571 25.749 19.822 RESID 172 (C): H 8.221 8.221 7.690 0.531 RESID 173 (N): N 121.019 121.019 118.217 2.802 RESID 173 (N): HA 4.757 4.757 4.874 -0.117 RESID 173 (N): C 174.239 174.239 175.185 -0.946 RESID 173 (N): CA 51.765 51.765 52.590 -0.825 RESID 173 (N): CB 35.401 35.401 38.513 -3.112 RESID 173 (N): H 8.458 8.458 8.166 0.292 RESID 174 (H): N 115.973 115.973 120.701 -4.728 RESID 174 (H): HA 4.312 4.312 4.551 -0.239 RESID 174 (H): C 173.213 173.213 175.764 -2.551 RESID 174 (H): CA 53.844 53.844 58.620 -4.776 RESID 174 (H): CB 29.110 29.110 30.561 -1.451 RESID 174 (H): H 7.170 7.170 7.560 -0.390 N HA C CA CB H RESID 102 (W): 2.838 -0.055 -0.101 -0.502 0.091 -0.497 RESID 103 (C): -3.206 0.318 2.080 -5.473 10.311 -0.401 RESID 104 (H): 4.336 -0.608 0.744 3.217 1.198 0.784 RESID 105 (Q): -0.143 0.220 -1.577 -0.827 1.280 0.032 RESID 106 (C): -0.531 0.295 -5.131 -5.195 11.401 0.207 RESID 107 (T): -3.264 1.366 -1.631 -5.342 2.620 -0.476 RESID 108 (G): 3.807 ----- -1.257 0.601 ----- 1.390 RESID 109 (F): 0.827 0.994 1.411 -0.169 1.681 0.490 RESID 110 (G): 8.268 ----- -2.109 0.928 ----- 1.534 RESID 111 (G): -2.515 ----- -3.170 -0.135 ----- -0.199 RESID 112 (C): -6.581 0.323 -3.520 -2.276 13.854 0.783 RESID 113 (S): -0.962 0.506 1.726 -1.055 -0.189 0.391 RESID 114 (H): 5.857 -0.107 -2.224 0.438 -5.376 3.675 RESID 115 (G): 5.803 ----- -1.160 0.990 ----- 0.566 RESID 116 (S): -2.094 -0.397 -1.713 0.104 -2.367 -0.794 RESID 117 (R): 3.689 -0.412 0.903 1.286 1.039 -0.569 RESID 118 (C): -0.572 0.722 -0.335 -6.385 11.762 0.090 RESID 119 (L): -1.597 -0.091 -0.495 1.712 -1.108 -0.352 RESID 120 (R): -4.328 0.147 -0.800 -0.499 -0.155 -0.135 RESID 121 (D): -1.678 -0.045 -0.272 -0.756 -0.767 -0.063 RESID 122 (S): 0.830 -0.306 -1.140 1.476 -0.039 -0.144 RESID 123 (T): -9.849 0.028 -0.076 -0.126 1.491 -0.168 RESID 124 (H): 3.132 0.212 0.189 0.786 1.459 0.905 RESID 125 (C): -2.567 0.459 1.450 -5.724 7.156 0.521 RESID 126 (V): 1.065 0.702 1.275 -0.245 0.019 -0.129 RESID 127 (T): 2.855 0.478 0.245 0.270 0.698 0.601 RESID 128 (T): 1.221 0.162 -1.029 -0.570 0.586 1.023 RESID 129 (A): -5.493 0.281 0.101 -0.002 1.099 0.303 RESID 130 (T): -0.912 0.320 -0.643 -0.467 -0.640 -0.117 RESID 131 (R): 3.703 0.181 -0.033 -0.517 -0.301 -0.166 RESID 132 (V): 8.309 -0.211 -0.641 1.970 -1.278 0.598 RESID 133 (L): 7.940 0.060 -0.601 -1.398 -0.437 -0.190 RESID 134 (S): 0.517 0.190 -0.731 -0.877 -0.868 0.134 RESID 135 (N): -1.754 0.071 0.371 -0.635 -0.631 -0.326 RESID 136 (T): -2.294 -0.209 0.841 0.539 -0.689 0.660 RESID 137 (E): -5.986 -0.234 -1.355 -0.023 -3.091 -0.382 RESID 138 (D): -1.833 0.040 -1.337 -1.088 -1.146 -0.615 RESID 139 (L): 3.203 0.067 ----- -0.106 1.135 0.611 RESID 140 (P): ----- 0.183 -0.334 -0.175 -0.949 ----- RESID 141 (L): 1.176 -0.301 0.531 0.887 -2.038 0.368 RESID 142 (V): 6.346 0.402 -0.777 -0.550 0.088 0.694 RESID 143 (T): -2.611 0.051 -1.287 -1.063 0.166 0.272 RESID 144 (K): -2.019 0.262 -0.198 -0.497 -0.023 1.086 RESID 145 (M): 0.054 0.086 1.351 0.271 0.561 -0.050 RESID 146 (C): 1.766 0.022 0.836 -1.132 15.710 0.143 RESID 147 (H): 1.470 -0.035 -1.237 1.237 0.789 0.655 RESID 148 (I): 4.371 0.048 ----- 0.979 -0.413 0.322 RESID 149 (G): 7.998 ----- -1.214 -1.515 ----- 0.816 RESID 150 (C): -2.501 -0.105 ----- -6.183 12.594 -0.313 RESID 151 (P): ----- -0.221 ----- -0.433 -0.612 ----- RESID 152 (D): -2.372 -0.229 0.676 -2.437 -1.588 -0.586 RESID 153 (I): -2.044 -0.579 ----- 6.003 -3.989 -0.028 RESID 154 (P): ----- -0.077 0.535 0.707 -1.083 ----- RESID 155 (S): -1.087 0.036 -0.284 0.195 0.293 -0.190 RESID 156 (L): -0.922 0.153 1.308 -1.426 -0.198 0.364 RESID 157 (G): -1.168 ----- 0.403 0.929 ----- 0.108 RESID 158 (L): 1.484 -0.148 -0.555 -0.464 0.835 -0.214 RESID 159 (G): 1.258 ----- ----- -0.550 ----- 0.214 RESID 160 (P): ----- 0.015 0.850 0.793 -0.579 ----- RESID 161 (Y): 5.551 0.603 ----- -2.399 0.422 0.212 RESID 162 (V): ----- 0.504 ----- -0.860 4.683 ----- RESID 163 (S): -4.139 -0.049 0.259 -0.242 -0.155 0.350 RESID 164 (I): -2.831 0.001 ----- 0.214 0.868 -0.155 RESID 165 (A): -1.645 0.040 0.372 0.085 1.170 0.171 RESID 166 (C): -1.096 0.038 -2.637 -4.182 19.225 0.446 RESID 167 (C): 1.112 0.375 0.252 -3.279 15.393 0.356 RESID 168 (Q): -1.932 0.349 -0.172 0.511 4.851 0.449 RESID 169 (T): -1.486 0.258 -0.071 -0.086 -0.430 0.057 RESID 170 (S): -1.856 0.562 -0.059 2.048 -0.276 0.200 RESID 171 (L): -2.414 -0.152 -1.188 0.353 -2.176 0.962 RESID 172 (C): -0.611 0.100 -0.394 0.058 19.822 0.531 RESID 173 (N): 2.802 -0.117 -0.946 -0.825 -3.112 0.292 RESID 174 (H): -4.728 -0.239 -2.551 -4.776 -1.451 -0.390 DATA CS_STAT_INFO N RMS: 3.761 ppm Count: 69 Average Difference: -0.220 +/- 3.782 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 81 Average Difference: -0.082 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.372 ppm Count: 65 Average Difference: 0.450 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 2.186 ppm Count: 74 Average Difference: 0.585 +/- 2.120 ppm DATA CS_STAT_INFO CB RMS: 5.714 ppm Count: 67 Average Difference: -1.912 +/- 5.425 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 69 Average Difference: -0.248 +/- 0.642 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 119.069 4.474 RESID 101 (I): HA 4.608 4.608 4.918 -0.310 RESID 101 (I): C 172.659 172.659 173.574 -0.915 RESID 101 (I): CA 60.654 60.654 59.832 0.822 RESID 101 (I): CB 41.301 41.301 41.336 -0.035 RESID 101 (I): H 8.681 8.681 8.465 0.216 RESID 102 (W): N 123.817 123.817 120.758 3.059 RESID 102 (W): HA 5.098 5.098 5.158 -0.060 RESID 102 (W): C 175.757 175.757 175.780 -0.023 RESID 102 (W): CA 55.779 55.779 56.286 -0.507 RESID 102 (W): CB 30.206 30.206 30.194 0.012 RESID 102 (W): H 8.008 8.008 8.494 -0.486 RESID 103 (C): N 116.424 116.424 118.610 -2.186 RESID 103 (C): HA 5.095 5.095 4.826 0.269 RESID 103 (C): C 175.070 175.070 173.563 1.507 RESID 103 (C): CA 52.011 52.011 57.625 -5.614 RESID 103 (C): CB 41.944 41.944 32.277 9.667 RESID 103 (C): H 8.481 8.481 9.151 -0.670 RESID 104 (H): N 123.159 123.159 119.084 4.075 RESID 104 (H): HA 4.596 4.596 5.361 -0.765 RESID 104 (H): C 176.075 176.075 175.356 0.719 RESID 104 (H): CA 58.733 58.733 55.888 2.845 RESID 104 (H): CB 30.984 30.984 30.320 0.664 RESID 104 (H): H 9.364 9.364 8.577 0.787 RESID 105 (Q): N 123.570 123.570 121.786 1.784 RESID 105 (Q): HA 4.978 4.978 4.849 0.129 RESID 105 (Q): C 173.623 173.623 175.209 -1.586 RESID 105 (Q): CA 54.369 54.369 55.315 -0.946 RESID 105 (Q): CB 30.782 30.782 28.891 1.891 RESID 105 (Q): H 8.108 8.108 8.334 -0.226 RESID 106 (C): N 118.604 118.604 119.246 -0.642 RESID 106 (C): HA 4.951 4.951 4.525 0.426 RESID 106 (C): C 171.120 171.120 176.397 -5.277 RESID 106 (C): CA 53.907 53.907 59.550 -5.643 RESID 106 (C): CB 40.639 40.639 30.300 10.339 RESID 106 (C): H 8.458 8.458 7.974 0.484 RESID 107 (T): N 113.541 113.541 116.720 -3.179 RESID 107 (T): HA 5.500 5.500 4.232 1.268 RESID 107 (T): C 173.592 173.592 175.141 -1.549 RESID 107 (T): CA 60.161 60.161 65.434 -5.273 RESID 107 (T): CB 71.879 71.879 69.396 2.483 RESID 107 (T): H 8.400 8.400 8.862 -0.462 RESID 108 (G): N 110.549 110.549 107.204 3.345 RESID 108 (G): C 171.694 171.694 172.874 -1.180 RESID 108 (G): CA 45.448 45.448 44.969 0.479 RESID 108 (G): H 8.817 8.817 7.303 1.514 RESID 109 (F): N 120.830 120.830 120.047 0.783 RESID 109 (F): HA 5.124 5.124 4.164 0.960 RESID 109 (F): C 177.225 177.225 175.994 1.231 RESID 109 (F): CA 58.438 58.438 58.275 0.163 RESID 109 (F): CB 38.408 38.408 36.446 1.962 RESID 109 (F): H 8.924 8.924 8.469 0.455 RESID 110 (G): N 113.069 113.069 104.875 8.194 RESID 110 (G): C 172.546 172.546 174.955 -2.409 RESID 110 (G): CA 45.708 45.708 45.173 0.535 RESID 110 (G): H 9.442 9.442 7.699 1.743 RESID 111 (G): N 106.335 106.335 106.561 -0.226 RESID 111 (G): C 171.664 171.664 175.604 -3.940 RESID 111 (G): CA 44.256 44.256 44.597 -0.341 RESID 111 (G): H 7.095 7.095 7.907 -0.812 RESID 112 (C): N 111.804 111.804 116.534 -4.730 RESID 112 (C): HA 4.756 4.756 4.420 0.336 RESID 112 (C): C 171.027 171.027 174.859 -3.832 RESID 112 (C): CA 56.123 56.123 58.165 -2.042 RESID 112 (C): CB 41.790 41.790 28.746 13.044 RESID 112 (C): H 8.477 8.477 7.764 0.713 RESID 113 (S): N 116.083 116.083 116.531 -0.448 RESID 113 (S): HA 4.603 4.603 4.205 0.398 RESID 113 (S): C 174.536 174.536 173.325 1.211 RESID 113 (S): CA 56.493 56.493 57.298 -0.805 RESID 113 (S): CB 65.160 65.160 64.724 0.436 RESID 113 (S): H 8.693 8.693 8.287 0.406 RESID 114 (H): N 126.668 126.668 123.089 3.579 RESID 114 (H): HA 4.568 4.568 4.755 -0.187 RESID 114 (H): C 172.515 172.515 173.858 -1.343 RESID 114 (H): CA 56.887 56.887 57.034 -0.147 RESID 114 (H): CB 27.276 27.276 32.316 -5.040 RESID 114 (H): H 11.587 11.587 8.480 3.107 RESID 115 (G): N 119.128 119.128 112.755 6.373 RESID 115 (G): C 173.018 173.018 174.036 -1.018 RESID 115 (G): CA 46.457 46.457 45.671 0.786 RESID 115 (G): H 9.361 9.361 8.680 0.681 RESID 116 (S): N 118.656 118.656 118.751 -0.095 RESID 116 (S): HA 4.451 4.451 4.997 -0.546 RESID 116 (S): C 171.848 171.848 172.826 -0.978 RESID 116 (S): CA 57.256 57.256 57.382 -0.126 RESID 116 (S): CB 64.697 64.697 67.087 -2.390 RESID 116 (S): H 8.151 8.151 9.104 -0.953 RESID 117 (R): N 124.682 124.682 120.827 3.855 RESID 117 (R): HA 2.954 2.954 3.362 -0.408 RESID 117 (R): C 176.671 176.671 175.536 1.135 RESID 117 (R): CA 56.755 56.755 56.062 0.693 RESID 117 (R): CB 30.117 30.117 30.079 0.038 RESID 117 (R): H 7.629 7.629 8.215 -0.586 RESID 118 (C): N 122.932 122.932 122.992 -0.060 RESID 118 (C): HA 4.874 4.874 4.387 0.487 RESID 118 (C): C 174.577 174.577 174.148 0.429 RESID 118 (C): CA 52.996 52.996 58.842 -5.846 RESID 118 (C): CB 39.297 39.297 28.760 10.537 RESID 118 (C): H 7.852 7.852 8.025 -0.173 RESID 119 (L): N 120.027 120.027 121.497 -1.470 RESID 119 (L): HA 4.301 4.301 4.377 -0.076 RESID 119 (L): C 178.394 178.394 178.492 -0.098 RESID 119 (L): CA 55.216 55.216 53.339 1.877 RESID 119 (L): CB 41.691 41.691 42.954 -1.263 RESID 119 (L): H 7.980 7.980 8.470 -0.490 RESID 120 (R): N 120.159 120.159 123.406 -3.247 RESID 120 (R): HA 4.038 4.038 3.878 0.160 RESID 120 (R): C 175.624 175.624 176.169 -0.545 RESID 120 (R): CA 58.416 58.416 59.069 -0.653 RESID 120 (R): CB 29.988 29.988 30.202 -0.214 RESID 120 (R): H 8.523 8.523 8.706 -0.183 RESID 121 (D): N 115.199 115.199 116.348 -1.149 RESID 121 (D): HA 4.530 4.530 4.501 0.029 RESID 121 (D): C 175.593 175.593 175.508 0.085 RESID 121 (D): CA 54.424 54.424 54.365 0.059 RESID 121 (D): CB 40.034 40.034 39.986 0.048 RESID 121 (D): H 8.252 8.252 8.337 -0.085 RESID 122 (S): N 114.383 114.383 113.564 0.819 RESID 122 (S): HA 4.124 4.124 4.445 -0.321 RESID 122 (S): C 173.264 173.264 174.443 -1.179 RESID 122 (S): CA 60.703 60.703 58.752 1.951 RESID 122 (S): CB 62.879 62.879 63.597 -0.718 RESID 122 (S): H 7.612 7.612 7.703 -0.091 RESID 123 (T): N 111.852 111.852 114.677 -2.825 RESID 123 (T): HA 4.519 4.519 4.625 -0.106 RESID 123 (T): C 173.356 173.356 174.216 -0.860 RESID 123 (T): CA 61.888 61.888 61.346 0.542 RESID 123 (T): CB 70.830 70.830 70.373 0.457 RESID 123 (T): H 8.413 8.413 8.418 -0.005 RESID 124 (H): N 120.615 120.615 119.210 1.405 RESID 124 (H): HA 5.156 5.156 4.916 0.240 RESID 124 (H): C 174.177 174.177 174.292 -0.115 RESID 124 (H): CA 56.000 56.000 55.667 0.333 RESID 124 (H): CB 34.744 34.744 33.545 1.199 RESID 124 (H): H 8.630 8.630 7.839 0.791 RESID 125 (C): N 115.755 115.755 118.501 -2.746 RESID 125 (C): HA 5.716 5.716 5.230 0.486 RESID 125 (C): C 174.906 174.906 173.619 1.287 RESID 125 (C): CA 52.172 52.172 58.170 -5.998 RESID 125 (C): CB 36.484 36.484 29.451 7.033 RESID 125 (C): H 9.102 9.102 8.559 0.543 RESID 126 (V): N 121.353 121.353 122.527 -1.174 RESID 126 (V): HA 5.199 5.199 4.468 0.731 RESID 126 (V): C 176.004 176.004 175.142 0.862 RESID 126 (V): CA 60.555 60.555 61.289 -0.734 RESID 126 (V): CB 35.605 35.605 34.416 1.189 RESID 126 (V): H 9.077 9.077 9.055 0.022 RESID 127 (T): N 125.497 125.497 122.755 2.742 RESID 127 (T): HA 5.192 5.192 4.790 0.402 RESID 127 (T): C 173.510 173.510 173.644 -0.134 RESID 127 (T): CA 61.909 61.909 61.673 0.236 RESID 127 (T): CB 71.018 71.018 70.055 0.963 RESID 127 (T): H 9.031 9.031 8.708 0.323 RESID 128 (T): N 121.196 121.196 120.277 0.919 RESID 128 (T): HA 5.500 5.500 5.065 0.435 RESID 128 (T): C 172.228 172.228 173.069 -0.841 RESID 128 (T): CA 59.004 59.004 59.372 -0.368 RESID 128 (T): CB 70.306 70.306 69.061 1.245 RESID 128 (T): H 9.625 9.625 8.358 1.267 RESID 129 (A): N 124.169 124.169 130.224 -6.055 RESID 129 (A): HA 5.500 5.500 5.252 0.248 RESID 129 (A): C 176.424 176.424 176.569 -0.145 RESID 129 (A): CA 50.495 50.495 50.309 0.187 RESID 129 (A): CB 21.348 21.348 19.902 1.446 RESID 129 (A): H 8.539 8.539 8.473 0.066 RESID 130 (T): N 116.687 116.687 114.907 1.780 RESID 130 (T): HA 4.890 4.890 4.745 0.145 RESID 130 (T): C 172.854 172.854 173.279 -0.425 RESID 130 (T): CA 60.678 60.678 59.370 1.308 RESID 130 (T): CB 70.352 70.352 71.242 -0.890 RESID 130 (T): H 8.636 8.636 8.793 -0.157 RESID 131 (R): N 124.260 124.260 120.690 3.570 RESID 131 (R): HA 4.650 4.650 4.718 -0.068 RESID 131 (R): C 175.603 175.603 174.379 1.224 RESID 131 (R): CA 55.458 55.458 54.672 0.786 RESID 131 (R): CB 30.755 30.755 32.663 -1.908 RESID 131 (R): H 8.540 8.540 8.513 0.027 RESID 132 (V): N 121.349 121.349 120.461 0.888 RESID 132 (V): HA 4.232 4.232 4.327 -0.095 RESID 132 (V): C 175.727 175.727 175.743 -0.016 RESID 132 (V): CA 61.835 61.835 60.856 0.979 RESID 132 (V): CB 32.636 32.636 32.702 -0.066 RESID 132 (V): H 8.430 8.430 8.464 -0.034 RESID 133 (L): N 124.364 124.364 126.202 -1.838 RESID 133 (L): HA 4.452 4.452 4.234 0.218 RESID 133 (L): C 176.753 176.753 177.049 -0.296 RESID 133 (L): CA 54.748 54.748 56.202 -1.454 RESID 133 (L): CB 41.873 41.873 42.268 -0.395 RESID 133 (L): H 8.246 8.246 8.302 -0.056 RESID 134 (S): N 114.791 114.791 114.411 0.380 RESID 134 (S): HA 4.490 4.490 4.492 -0.002 RESID 134 (S): C 173.900 173.900 175.718 -1.818 RESID 134 (S): CA 57.970 57.970 58.301 -0.331 RESID 134 (S): CB 63.375 63.375 63.744 -0.369 RESID 134 (S): H 8.078 8.078 7.847 0.231 RESID 135 (N): N 119.634 119.634 125.854 -6.220 RESID 135 (N): HA 4.777 4.777 4.539 0.238 RESID 135 (N): C 175.337 175.337 176.438 -1.101 RESID 135 (N): CA 53.070 53.070 54.920 -1.850 RESID 135 (N): CB 38.346 38.346 38.186 0.160 RESID 135 (N): H 8.287 8.287 8.851 -0.564 RESID 136 (T): N 112.097 112.097 114.156 -2.059 RESID 136 (T): HA 4.311 4.311 4.149 0.162 RESID 136 (T): C 174.280 174.280 174.165 0.115 RESID 136 (T): CA 62.131 62.131 64.285 -2.154 RESID 136 (T): CB 69.106 69.106 69.224 -0.118 RESID 136 (T): H 8.085 8.085 7.981 0.104 RESID 137 (E): N 120.207 120.207 120.155 0.052 RESID 137 (E): HA 4.364 4.364 4.584 -0.220 RESID 137 (E): C 175.296 175.296 174.809 0.487 RESID 137 (E): CA 55.754 55.754 55.867 -0.113 RESID 137 (E): CB 29.189 29.189 32.370 -3.180 RESID 137 (E): H 8.035 8.035 7.569 0.466 RESID 138 (D): N 119.742 119.742 124.010 -4.268 RESID 138 (D): HA 4.605 4.605 4.660 -0.055 RESID 138 (D): C 174.978 174.978 176.919 -1.941 RESID 138 (D): CA 53.880 53.880 54.971 -1.091 RESID 138 (D): CB 40.235 40.235 41.442 -1.207 RESID 138 (D): H 8.097 8.097 8.581 -0.484 RESID 139 (L): N 121.008 121.008 121.590 -0.582 RESID 139 (L): HA 4.777 4.777 4.566 0.211 RESID 139 (L): CA 52.011 52.011 53.058 -1.047 RESID 139 (L): CB 42.693 42.693 41.787 0.906 RESID 139 (L): H 8.021 8.021 8.218 -0.197 RESID 140 (P): HA 4.634 4.634 4.438 0.196 RESID 140 (P): C 175.419 175.419 175.680 -0.261 RESID 140 (P): CA 62.063 62.063 62.324 -0.261 RESID 140 (P): CB 31.890 31.890 32.321 -0.431 RESID 141 (L): N 123.715 123.715 123.482 0.233 RESID 141 (L): HA 4.176 4.176 4.382 -0.206 RESID 141 (L): C 175.870 175.870 175.312 0.558 RESID 141 (L): CA 55.190 55.190 55.081 0.109 RESID 141 (L): CB 41.678 41.678 43.327 -1.649 RESID 141 (L): H 8.569 8.569 8.081 0.488 RESID 142 (V): N 131.573 131.573 125.568 6.005 RESID 142 (V): HA 5.150 5.150 4.816 0.334 RESID 142 (V): C 174.198 174.198 174.953 -0.755 RESID 142 (V): CA 60.583 60.583 60.842 -0.259 RESID 142 (V): CB 33.230 33.230 33.854 -0.624 RESID 142 (V): H 9.005 9.005 8.191 0.814 RESID 143 (T): N 121.430 121.430 124.103 -2.673 RESID 143 (T): HA 4.967 4.967 4.812 0.155 RESID 143 (T): C 172.546 172.546 173.590 -1.044 RESID 143 (T): CA 61.343 61.343 61.751 -0.408 RESID 143 (T): CB 69.917 69.917 69.422 0.495 RESID 143 (T): H 8.744 8.744 8.345 0.399 RESID 144 (K): N 126.310 126.310 127.733 -1.423 RESID 144 (K): HA 5.589 5.589 5.477 0.112 RESID 144 (K): C 175.839 175.839 176.022 -0.183 RESID 144 (K): CA 54.667 54.667 55.047 -0.380 RESID 144 (K): CB 35.577 35.577 35.252 0.325 RESID 144 (K): H 9.397 9.397 8.206 1.191 RESID 145 (M): N 117.942 117.942 118.915 -0.973 RESID 145 (M): HA 5.058 5.058 4.978 0.080 RESID 145 (M): C 174.454 174.454 173.327 1.127 RESID 145 (M): CA 54.843 54.843 54.471 0.372 RESID 145 (M): CB 35.827 35.827 35.468 0.359 RESID 145 (M): H 8.729 8.729 8.529 0.200 RESID 146 (C): N 119.031 119.031 118.026 1.005 RESID 146 (C): HA 5.508 5.508 5.454 0.054 RESID 146 (C): C 175.029 175.029 174.118 0.911 RESID 146 (C): CA 56.669 56.669 57.700 -1.030 RESID 146 (C): CB 46.298 46.298 30.302 15.996 RESID 146 (C): H 8.642 8.642 8.521 0.121 RESID 147 (H): N 120.858 120.858 119.709 1.149 RESID 147 (H): HA 4.643 4.643 4.781 -0.138 RESID 147 (H): C 173.223 173.223 174.505 -1.282 RESID 147 (H): CA 57.601 57.601 55.997 1.604 RESID 147 (H): CB 33.820 33.820 33.530 0.290 RESID 147 (H): H 9.423 9.423 8.458 0.965 RESID 148 (I): N 125.370 125.370 122.287 3.083 RESID 148 (I): HA 4.370 4.370 4.159 0.211 RESID 148 (I): CA 62.538 62.538 61.825 0.713 RESID 148 (I): CB 36.096 36.096 36.012 0.084 RESID 148 (I): H 8.374 8.374 8.258 0.116 RESID 149 (G): N 118.093 118.093 109.621 8.472 RESID 149 (G): C 170.853 170.853 172.293 -1.440 RESID 149 (G): CA 43.541 43.541 45.375 -1.834 RESID 149 (G): H 8.367 8.367 7.653 0.714 RESID 150 (C): N 118.529 118.529 120.948 -2.419 RESID 150 (C): HA 4.818 4.818 4.893 -0.075 RESID 150 (C): CA 50.265 50.265 56.859 -6.594 RESID 150 (C): CB 38.752 38.752 26.564 12.188 RESID 150 (C): H 8.187 8.187 8.219 -0.032 RESID 151 (P): HA 4.344 4.344 4.533 -0.189 RESID 151 (P): CA 62.428 62.428 62.674 -0.246 RESID 151 (P): CB 31.672 31.672 32.421 -0.749 RESID 152 (D): N 117.148 117.148 119.272 -2.124 RESID 152 (D): HA 4.640 4.640 4.757 -0.117 RESID 152 (D): C 175.624 175.624 175.056 0.568 RESID 152 (D): CA 51.410 51.410 53.664 -2.254 RESID 152 (D): CB 41.691 41.691 42.073 -0.382 RESID 152 (D): H 7.668 7.668 8.365 -0.697 RESID 153 (I): N 119.719 119.719 121.688 -1.969 RESID 153 (I): HA 3.913 3.913 4.486 -0.573 RESID 153 (I): CA 64.996 64.996 58.341 6.655 RESID 153 (I): CB 35.994 35.994 38.986 -2.992 RESID 153 (I): H 8.327 8.327 8.390 -0.063 RESID 154 (P): HA 4.364 4.364 4.451 -0.087 RESID 154 (P): C 178.333 178.333 177.828 0.505 RESID 154 (P): CA 65.003 65.003 64.516 0.487 RESID 154 (P): CB 30.777 30.777 31.931 -1.155 RESID 155 (S): N 112.667 112.667 113.585 -0.918 RESID 155 (S): HA 4.303 4.303 4.265 0.038 RESID 155 (S): C 175.450 175.450 175.837 -0.387 RESID 155 (S): CA 60.312 60.312 60.126 0.186 RESID 155 (S): CB 62.816 62.816 62.715 0.101 RESID 155 (S): H 7.883 7.883 8.100 -0.217 RESID 156 (L): N 120.903 120.903 120.200 0.703 RESID 156 (L): HA 4.305 4.305 4.208 0.097 RESID 156 (L): C 177.974 177.974 177.371 0.603 RESID 156 (L): CA 55.516 55.516 55.874 -0.358 RESID 156 (L): CB 42.080 42.080 42.294 -0.214 RESID 156 (L): H 7.770 7.770 7.493 0.277 RESID 157 (G): N 105.004 105.004 105.307 -0.303 RESID 157 (G): C 174.321 174.321 174.024 0.297 RESID 157 (G): CA 46.187 46.187 45.045 1.142 RESID 157 (G): H 7.666 7.666 7.436 0.230 RESID 158 (L): N 119.534 119.534 117.634 1.900 RESID 158 (L): HA 4.532 4.532 4.714 -0.182 RESID 158 (L): C 176.712 176.712 177.232 -0.520 RESID 158 (L): CA 53.760 53.760 54.569 -0.809 RESID 158 (L): CB 42.761 42.761 43.115 -0.354 RESID 158 (L): H 8.203 8.203 8.490 -0.287 RESID 159 (G): N 108.700 108.700 107.386 1.314 RESID 159 (G): CA 44.416 44.416 44.677 -0.261 RESID 159 (G): H 8.055 8.055 7.777 0.278 RESID 160 (P): HA 4.376 4.376 4.309 0.067 RESID 160 (P): C 177.112 177.112 176.596 0.516 RESID 160 (P): CA 63.311 63.311 63.659 -0.348 RESID 160 (P): CB 31.562 31.562 32.167 -0.605 RESID 161 (Y): N 119.287 119.287 120.604 -1.317 RESID 161 (Y): HA 4.818 4.818 4.481 0.337 RESID 161 (Y): CA 56.419 56.419 58.546 -2.127 RESID 161 (Y): CB 36.961 36.961 37.684 -0.723 RESID 161 (Y): H 8.130 8.130 7.934 0.196 RESID 162 (V): HA 4.733 4.733 4.591 0.142 RESID 162 (V): CA 60.346 60.346 59.865 0.481 RESID 162 (V): CB 38.408 38.408 34.771 3.637 RESID 163 (S): N 119.428 119.428 117.807 1.621 RESID 163 (S): HA 4.788 4.788 4.805 -0.017 RESID 163 (S): C 173.141 173.141 173.213 -0.072 RESID 163 (S): CA 56.672 56.672 57.926 -1.254 RESID 163 (S): CB 64.650 64.650 63.274 1.376 RESID 163 (S): H 8.641 8.641 8.457 0.184 RESID 164 (I): N 123.448 123.448 126.088 -2.640 RESID 164 (I): HA 4.746 4.746 4.589 0.157 RESID 164 (I): CA 60.629 60.629 60.394 0.235 RESID 164 (I): CB 41.311 41.311 39.333 1.978 RESID 164 (I): H 8.496 8.496 8.754 -0.258 RESID 165 (A): N 129.783 129.783 131.388 -1.605 RESID 165 (A): HA 4.870 4.870 4.797 0.073 RESID 165 (A): C 176.219 176.219 175.556 0.663 RESID 165 (A): CA 50.780 50.780 50.866 -0.086 RESID 165 (A): CB 21.348 21.348 20.752 0.596 RESID 165 (A): H 8.941 8.941 8.634 0.307 RESID 166 (C): N 119.842 119.842 120.973 -1.131 RESID 166 (C): HA 5.552 5.552 5.637 -0.085 RESID 166 (C): C 172.289 172.289 175.101 -2.812 RESID 166 (C): CA 53.119 53.119 57.082 -3.963 RESID 166 (C): CB 48.826 48.826 29.587 19.238 RESID 166 (C): H 9.049 9.049 8.508 0.541 RESID 167 (C): N 118.569 118.569 119.483 -0.914 RESID 167 (C): HA 5.236 5.236 5.035 0.201 RESID 167 (C): C 173.562 173.562 173.449 0.113 RESID 167 (C): CA 55.141 55.141 57.981 -2.840 RESID 167 (C): CB 45.463 45.463 30.494 14.969 RESID 167 (C): H 9.297 9.297 9.059 0.238 RESID 168 (Q): N 118.916 118.916 120.542 -1.626 RESID 168 (Q): HA 4.830 4.830 4.247 0.583 RESID 168 (Q): C 174.362 174.362 174.377 -0.015 RESID 168 (Q): CA 55.985 55.985 55.779 0.207 RESID 168 (Q): CB 31.688 31.688 26.691 4.997 RESID 168 (Q): H 9.105 9.105 8.692 0.413 RESID 169 (T): N 110.926 110.926 111.167 -0.241 RESID 169 (T): HA 4.813 4.813 4.497 0.316 RESID 169 (T): C 173.859 173.859 173.940 -0.081 RESID 169 (T): CA 60.038 60.038 60.148 -0.110 RESID 169 (T): CB 71.377 71.377 71.366 0.011 RESID 169 (T): H 7.540 7.540 7.471 0.069 RESID 170 (S): N 117.386 117.386 120.676 -3.290 RESID 170 (S): HA 4.850 4.850 4.300 0.550 RESID 170 (S): C 175.757 175.757 175.722 0.035 RESID 170 (S): CA 60.987 60.987 58.811 2.176 RESID 170 (S): CB 63.104 63.104 63.649 -0.545 RESID 170 (S): H 8.814 8.814 8.618 0.196 RESID 171 (L): N 116.724 116.724 120.888 -4.164 RESID 171 (L): HA 3.660 3.660 4.006 -0.346 RESID 171 (L): C 176.055 176.055 177.523 -1.468 RESID 171 (L): CA 56.025 56.025 55.521 0.504 RESID 171 (L): CB 37.288 37.288 38.907 -1.619 RESID 171 (L): H 9.570 9.570 8.539 1.031 RESID 172 (C): N 113.842 113.842 114.180 -0.338 RESID 172 (C): HA 4.614 4.614 4.557 0.057 RESID 172 (C): C 174.424 174.424 175.294 -0.870 RESID 172 (C): CA 57.810 57.810 57.665 0.145 RESID 172 (C): CB 45.571 45.571 25.508 20.063 RESID 172 (C): H 8.221 8.221 8.004 0.217 RESID 173 (N): N 121.019 121.019 118.815 2.204 RESID 173 (N): HA 4.757 4.757 4.839 -0.082 RESID 173 (N): C 174.239 174.239 175.243 -1.004 RESID 173 (N): CA 51.765 51.765 54.206 -2.441 RESID 173 (N): CB 35.401 35.401 39.907 -4.506 RESID 173 (N): H 8.458 8.458 8.512 -0.054 RESID 174 (H): N 115.973 115.973 118.363 -2.390 RESID 174 (H): HA 4.312 4.312 4.726 -0.414 RESID 174 (H): C 173.213 173.213 174.494 -1.281 RESID 174 (H): CA 53.844 53.844 55.265 -1.421 RESID 174 (H): CB 29.110 29.110 32.606 -3.496 RESID 174 (H): H 7.170 7.170 7.668 -0.498 N HA C CA CB H RESID 102 (W): 3.059 -0.060 -0.023 -0.507 0.012 -0.486 RESID 103 (C): -2.186 0.269 1.507 -5.614 9.667 -0.670 RESID 104 (H): 4.075 -0.765 0.719 2.845 0.664 0.787 RESID 105 (Q): 1.784 0.129 -1.586 -0.946 1.891 -0.226 RESID 106 (C): -0.642 0.426 -5.277 -5.643 10.339 0.484 RESID 107 (T): -3.179 1.268 -1.549 -5.273 2.483 -0.462 RESID 108 (G): 3.345 ----- -1.180 0.479 ----- 1.514 RESID 109 (F): 0.783 0.960 1.231 0.163 1.962 0.455 RESID 110 (G): 8.194 ----- -2.409 0.535 ----- 1.743 RESID 111 (G): -0.226 ----- -3.940 -0.341 ----- -0.812 RESID 112 (C): -4.730 0.336 -3.832 -2.042 13.044 0.713 RESID 113 (S): -0.448 0.398 1.211 -0.805 0.436 0.406 RESID 114 (H): 3.579 -0.187 -1.343 -0.147 -5.040 3.107 RESID 115 (G): 6.373 ----- -1.018 0.786 ----- 0.681 RESID 116 (S): -0.095 -0.546 -0.978 -0.126 -2.390 -0.953 RESID 117 (R): 3.855 -0.408 1.135 0.693 0.038 -0.586 RESID 118 (C): -0.060 0.487 0.429 -5.846 10.537 -0.173 RESID 119 (L): -1.470 -0.076 -0.098 1.877 -1.263 -0.490 RESID 120 (R): -3.247 0.160 -0.545 -0.653 -0.214 -0.183 RESID 121 (D): -1.149 0.029 0.085 0.059 0.048 -0.085 RESID 122 (S): 0.819 -0.321 -1.179 1.951 -0.718 -0.091 RESID 123 (T): -2.825 -0.106 -0.860 0.542 0.457 -0.005 RESID 124 (H): 1.405 0.240 -0.115 0.333 1.199 0.791 RESID 125 (C): -2.746 0.486 1.287 -5.998 7.033 0.543 RESID 126 (V): -1.174 0.731 0.862 -0.734 1.189 0.022 RESID 127 (T): 2.742 0.402 -0.134 0.236 0.963 0.323 RESID 128 (T): 0.919 0.435 -0.841 -0.368 1.245 1.267 RESID 129 (A): -6.055 0.248 -0.145 0.187 1.446 0.066 RESID 130 (T): 1.780 0.145 -0.425 1.308 -0.890 -0.157 RESID 131 (R): 3.570 -0.068 1.224 0.786 -1.908 0.027 RESID 132 (V): 0.888 -0.095 -0.016 0.979 -0.066 -0.034 RESID 133 (L): -1.838 0.218 -0.296 -1.454 -0.395 -0.056 RESID 134 (S): 0.380 -0.002 -1.818 -0.331 -0.369 0.231 RESID 135 (N): -6.220 0.238 -1.101 -1.850 0.160 -0.564 RESID 136 (T): -2.059 0.162 0.115 -2.154 -0.118 0.104 RESID 137 (E): 0.052 -0.220 0.487 -0.113 -3.180 0.466 RESID 138 (D): -4.268 -0.055 -1.941 -1.091 -1.207 -0.484 RESID 139 (L): -0.582 0.211 ----- -1.047 0.906 -0.197 RESID 140 (P): ----- 0.196 -0.261 -0.261 -0.431 ----- RESID 141 (L): 0.233 -0.206 0.558 0.109 -1.649 0.488 RESID 142 (V): 6.005 0.334 -0.755 -0.259 -0.624 0.814 RESID 143 (T): -2.673 0.155 -1.044 -0.408 0.495 0.399 RESID 144 (K): -1.423 0.112 -0.183 -0.380 0.325 1.191 RESID 145 (M): -0.973 0.080 1.127 0.372 0.359 0.200 RESID 146 (C): 1.005 0.054 0.911 -1.030 15.996 0.121 RESID 147 (H): 1.149 -0.138 -1.282 1.604 0.290 0.965 RESID 148 (I): 3.083 0.211 ----- 0.713 0.084 0.116 RESID 149 (G): 8.472 ----- -1.440 -1.834 ----- 0.714 RESID 150 (C): -2.419 -0.075 ----- -6.594 12.188 -0.032 RESID 151 (P): ----- -0.189 ----- -0.246 -0.749 ----- RESID 152 (D): -2.124 -0.117 0.568 -2.254 -0.382 -0.697 RESID 153 (I): -1.969 -0.573 ----- 6.655 -2.992 -0.063 RESID 154 (P): ----- -0.087 0.505 0.487 -1.155 ----- RESID 155 (S): -0.918 0.038 -0.387 0.186 0.101 -0.217 RESID 156 (L): 0.703 0.097 0.603 -0.358 -0.214 0.277 RESID 157 (G): -0.303 ----- 0.297 1.142 ----- 0.230 RESID 158 (L): 1.900 -0.182 -0.520 -0.809 -0.354 -0.287 RESID 159 (G): 1.314 ----- ----- -0.261 ----- 0.278 RESID 160 (P): ----- 0.067 0.516 -0.348 -0.605 ----- RESID 161 (Y): -1.317 0.337 ----- -2.127 -0.723 0.196 RESID 162 (V): ----- 0.142 ----- 0.481 3.637 ----- RESID 163 (S): 1.621 -0.017 -0.072 -1.254 1.376 0.184 RESID 164 (I): -2.640 0.157 ----- 0.235 1.978 -0.258 RESID 165 (A): -1.605 0.073 0.663 -0.086 0.596 0.307 RESID 166 (C): -1.131 -0.085 -2.812 -3.963 19.238 0.541 RESID 167 (C): -0.914 0.201 0.113 -2.840 14.969 0.238 RESID 168 (Q): -1.626 0.583 -0.015 0.207 4.997 0.413 RESID 169 (T): -0.241 0.316 -0.081 -0.110 0.011 0.069 RESID 170 (S): -3.290 0.550 0.035 2.176 -0.545 0.196 RESID 171 (L): -4.164 -0.346 -1.468 0.504 -1.619 1.031 RESID 172 (C): -0.338 0.057 -0.870 0.145 20.063 0.217 RESID 173 (N): 2.204 -0.082 -1.004 -2.441 -4.506 -0.054 RESID 174 (H): -2.390 -0.414 -1.281 -1.421 -3.496 -0.498 DATA CS_STAT_INFO N RMS: 2.956 ppm Count: 69 Average Difference: -0.031 +/- 2.978 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 81 Average Difference: -0.066 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.367 ppm Count: 65 Average Difference: 0.475 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 2.173 ppm Count: 74 Average Difference: 0.578 +/- 2.109 ppm DATA CS_STAT_INFO CB RMS: 5.599 ppm Count: 67 Average Difference: -1.859 +/- 5.321 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 69 Average Difference: -0.207 +/- 0.641 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 119.137 4.406 RESID 101 (I): HA 4.608 4.608 4.967 -0.359 RESID 101 (I): C 172.659 172.659 173.658 -0.999 RESID 101 (I): CA 60.654 60.654 59.959 0.695 RESID 101 (I): CB 41.301 41.301 41.290 0.011 RESID 101 (I): H 8.681 8.681 7.944 0.737 RESID 102 (W): N 123.817 123.817 120.478 3.339 RESID 102 (W): HA 5.098 5.098 5.260 -0.162 RESID 102 (W): C 175.757 175.757 175.843 -0.086 RESID 102 (W): CA 55.779 55.779 56.053 -0.274 RESID 102 (W): CB 30.206 30.206 30.070 0.136 RESID 102 (W): H 8.008 8.008 8.475 -0.467 RESID 103 (C): N 116.424 116.424 120.576 -4.152 RESID 103 (C): HA 5.095 5.095 4.849 0.246 RESID 103 (C): C 175.070 175.070 173.199 1.871 RESID 103 (C): CA 52.011 52.011 57.570 -5.559 RESID 103 (C): CB 41.944 41.944 31.932 10.012 RESID 103 (C): H 8.481 8.481 8.769 -0.288 RESID 104 (H): N 123.159 123.159 119.031 4.128 RESID 104 (H): HA 4.596 4.596 5.027 -0.431 RESID 104 (H): C 176.075 176.075 175.374 0.701 RESID 104 (H): CA 58.733 58.733 55.652 3.081 RESID 104 (H): CB 30.984 30.984 30.045 0.939 RESID 104 (H): H 9.364 9.364 8.668 0.696 RESID 105 (Q): N 123.570 123.570 122.422 1.148 RESID 105 (Q): HA 4.978 4.978 4.806 0.172 RESID 105 (Q): C 173.623 173.623 174.732 -1.109 RESID 105 (Q): CA 54.369 54.369 55.023 -0.654 RESID 105 (Q): CB 30.782 30.782 29.797 0.985 RESID 105 (Q): H 8.108 8.108 8.206 -0.098 RESID 106 (C): N 118.604 118.604 119.882 -1.278 RESID 106 (C): HA 4.951 4.951 4.405 0.546 RESID 106 (C): C 171.120 171.120 175.410 -4.290 RESID 106 (C): CA 53.907 53.907 59.438 -5.531 RESID 106 (C): CB 40.639 40.639 27.441 13.198 RESID 106 (C): H 8.458 8.458 8.431 0.027 RESID 107 (T): N 113.541 113.541 123.624 -10.083 RESID 107 (T): HA 5.500 5.500 4.391 1.109 RESID 107 (T): C 173.592 173.592 174.516 -0.924 RESID 107 (T): CA 60.161 60.161 62.193 -2.032 RESID 107 (T): CB 71.879 71.879 68.547 3.332 RESID 107 (T): H 8.400 8.400 8.705 -0.305 RESID 108 (G): N 110.549 110.549 110.612 -0.063 RESID 108 (G): C 171.694 171.694 172.360 -0.666 RESID 108 (G): CA 45.448 45.448 44.375 1.073 RESID 108 (G): H 8.817 8.817 7.656 1.161 RESID 109 (F): N 120.830 120.830 116.514 4.316 RESID 109 (F): HA 5.124 5.124 4.590 0.534 RESID 109 (F): C 177.225 177.225 176.777 0.448 RESID 109 (F): CA 58.438 58.438 57.240 1.198 RESID 109 (F): CB 38.408 38.408 42.039 -3.631 RESID 109 (F): H 8.924 8.924 7.760 1.164 RESID 110 (G): N 113.069 113.069 109.246 3.823 RESID 110 (G): C 172.546 172.546 175.116 -2.570 RESID 110 (G): CA 45.708 45.708 46.068 -0.360 RESID 110 (G): H 9.442 9.442 8.868 0.574 RESID 111 (G): N 106.335 106.335 104.909 1.426 RESID 111 (G): C 171.664 171.664 174.703 -3.039 RESID 111 (G): CA 44.256 44.256 44.641 -0.385 RESID 111 (G): H 7.095 7.095 8.003 -0.908 RESID 112 (C): N 111.804 111.804 118.847 -7.043 RESID 112 (C): HA 4.756 4.756 4.215 0.541 RESID 112 (C): C 171.027 171.027 173.775 -2.748 RESID 112 (C): CA 56.123 56.123 59.292 -3.169 RESID 112 (C): CB 41.790 41.790 27.104 14.686 RESID 112 (C): H 8.477 8.477 7.899 0.578 RESID 113 (S): N 116.083 116.083 121.935 -5.852 RESID 113 (S): HA 4.603 4.603 4.273 0.330 RESID 113 (S): C 174.536 174.536 172.559 1.977 RESID 113 (S): CA 56.493 56.493 57.203 -0.709 RESID 113 (S): CB 65.160 65.160 65.210 -0.049 RESID 113 (S): H 8.693 8.693 8.170 0.523 RESID 114 (H): N 126.668 126.668 119.038 7.630 RESID 114 (H): HA 4.568 4.568 4.505 0.063 RESID 114 (H): C 172.515 172.515 174.156 -1.641 RESID 114 (H): CA 56.887 56.887 56.491 0.396 RESID 114 (H): CB 27.276 27.276 31.951 -4.676 RESID 114 (H): H 11.587 11.587 7.838 3.749 RESID 115 (G): N 119.128 119.128 114.506 4.622 RESID 115 (G): C 173.018 173.018 173.390 -0.372 RESID 115 (G): CA 46.457 46.457 46.050 0.407 RESID 115 (G): H 9.361 9.361 8.563 0.798 RESID 116 (S): N 118.656 118.656 119.622 -0.966 RESID 116 (S): HA 4.451 4.451 4.901 -0.450 RESID 116 (S): C 171.848 171.848 172.932 -1.084 RESID 116 (S): CA 57.256 57.256 56.231 1.025 RESID 116 (S): CB 64.697 64.697 65.463 -0.766 RESID 116 (S): H 8.151 8.151 9.042 -0.891 RESID 117 (R): N 124.682 124.682 121.616 3.066 RESID 117 (R): HA 2.954 2.954 3.513 -0.559 RESID 117 (R): C 176.671 176.671 175.837 0.834 RESID 117 (R): CA 56.755 56.755 55.470 1.285 RESID 117 (R): CB 30.117 30.117 29.414 0.703 RESID 117 (R): H 7.629 7.629 8.059 -0.430 RESID 118 (C): N 122.932 122.932 123.565 -0.633 RESID 118 (C): HA 4.874 4.874 4.205 0.669 RESID 118 (C): C 174.577 174.577 174.765 -0.188 RESID 118 (C): CA 52.996 52.996 59.324 -6.327 RESID 118 (C): CB 39.297 39.297 27.786 11.511 RESID 118 (C): H 7.852 7.852 7.779 0.073 RESID 119 (L): N 120.027 120.027 121.145 -1.118 RESID 119 (L): HA 4.301 4.301 4.434 -0.133 RESID 119 (L): C 178.394 178.394 178.477 -0.083 RESID 119 (L): CA 55.216 55.216 53.413 1.803 RESID 119 (L): CB 41.691 41.691 42.958 -1.267 RESID 119 (L): H 7.980 7.980 8.336 -0.356 RESID 120 (R): N 120.159 120.159 122.914 -2.755 RESID 120 (R): HA 4.038 4.038 3.885 0.153 RESID 120 (R): C 175.624 175.624 176.408 -0.784 RESID 120 (R): CA 58.416 58.416 59.182 -0.766 RESID 120 (R): CB 29.988 29.988 30.091 -0.103 RESID 120 (R): H 8.523 8.523 8.709 -0.186 RESID 121 (D): N 115.199 115.199 116.238 -1.039 RESID 121 (D): HA 4.530 4.530 4.436 0.094 RESID 121 (D): C 175.593 175.593 175.739 -0.146 RESID 121 (D): CA 54.424 54.424 55.370 -0.946 RESID 121 (D): CB 40.034 40.034 40.507 -0.473 RESID 121 (D): H 8.252 8.252 8.353 -0.101 RESID 122 (S): N 114.383 114.383 113.771 0.612 RESID 122 (S): HA 4.124 4.124 4.286 -0.162 RESID 122 (S): C 173.264 173.264 174.008 -0.744 RESID 122 (S): CA 60.703 60.703 58.374 2.329 RESID 122 (S): CB 62.879 62.879 62.996 -0.117 RESID 122 (S): H 7.612 7.612 7.756 -0.144 RESID 123 (T): N 111.852 111.852 120.064 -8.212 RESID 123 (T): HA 4.519 4.519 4.502 0.017 RESID 123 (T): C 173.356 173.356 173.533 -0.177 RESID 123 (T): CA 61.888 61.888 61.785 0.103 RESID 123 (T): CB 70.830 70.830 69.525 1.306 RESID 123 (T): H 8.413 8.413 8.177 0.236 RESID 124 (H): N 120.615 120.615 117.862 2.753 RESID 124 (H): HA 5.156 5.156 4.947 0.209 RESID 124 (H): C 174.177 174.177 173.658 0.519 RESID 124 (H): CA 56.000 56.000 54.307 1.693 RESID 124 (H): CB 34.744 34.744 33.036 1.708 RESID 124 (H): H 8.630 8.630 7.538 1.092 RESID 125 (C): N 115.755 115.755 117.978 -2.223 RESID 125 (C): HA 5.716 5.716 5.264 0.452 RESID 125 (C): C 174.906 174.906 173.926 0.980 RESID 125 (C): CA 52.172 52.172 57.953 -5.781 RESID 125 (C): CB 36.484 36.484 29.411 7.073 RESID 125 (C): H 9.102 9.102 8.563 0.539 RESID 126 (V): N 121.353 121.353 119.659 1.694 RESID 126 (V): HA 5.199 5.199 4.441 0.758 RESID 126 (V): C 176.004 176.004 174.859 1.145 RESID 126 (V): CA 60.555 60.555 61.409 -0.854 RESID 126 (V): CB 35.605 35.605 35.766 -0.161 RESID 126 (V): H 9.077 9.077 9.131 -0.054 RESID 127 (T): N 125.497 125.497 122.396 3.101 RESID 127 (T): HA 5.192 5.192 4.840 0.352 RESID 127 (T): C 173.510 173.510 173.613 -0.103 RESID 127 (T): CA 61.909 61.909 61.649 0.260 RESID 127 (T): CB 71.018 71.018 69.662 1.356 RESID 127 (T): H 9.031 9.031 8.772 0.259 RESID 128 (T): N 121.196 121.196 118.596 2.600 RESID 128 (T): HA 5.500 5.500 5.506 -0.006 RESID 128 (T): C 172.228 172.228 172.697 -0.469 RESID 128 (T): CA 59.004 59.004 59.268 -0.264 RESID 128 (T): CB 70.306 70.306 71.707 -1.401 RESID 128 (T): H 9.625 9.625 8.693 0.932 RESID 129 (A): N 124.169 124.169 125.390 -1.221 RESID 129 (A): HA 5.500 5.500 5.134 0.366 RESID 129 (A): C 176.424 176.424 175.571 0.853 RESID 129 (A): CA 50.495 50.495 51.472 -0.977 RESID 129 (A): CB 21.348 21.348 22.404 -1.056 RESID 129 (A): H 8.539 8.539 8.456 0.083 RESID 130 (T): N 116.687 116.687 119.821 -3.134 RESID 130 (T): HA 4.890 4.890 4.565 0.325 RESID 130 (T): C 172.854 172.854 174.034 -1.180 RESID 130 (T): CA 60.678 60.678 61.280 -0.602 RESID 130 (T): CB 70.352 70.352 69.873 0.479 RESID 130 (T): H 8.636 8.636 8.579 0.057 RESID 131 (R): N 124.260 124.260 128.934 -4.674 RESID 131 (R): HA 4.650 4.650 4.390 0.260 RESID 131 (R): C 175.603 175.603 175.422 0.181 RESID 131 (R): CA 55.458 55.458 56.767 -1.309 RESID 131 (R): CB 30.755 30.755 30.588 0.167 RESID 131 (R): H 8.540 8.540 8.700 -0.160 RESID 132 (V): N 121.349 121.349 121.619 -0.270 RESID 132 (V): HA 4.232 4.232 4.550 -0.318 RESID 132 (V): C 175.727 175.727 175.890 -0.163 RESID 132 (V): CA 61.835 61.835 61.568 0.267 RESID 132 (V): CB 32.636 32.636 33.238 -0.602 RESID 132 (V): H 8.430 8.430 8.198 0.232 RESID 133 (L): N 124.364 124.364 123.207 1.157 RESID 133 (L): HA 4.452 4.452 4.237 0.215 RESID 133 (L): C 176.753 176.753 176.772 -0.019 RESID 133 (L): CA 54.748 54.748 57.131 -2.383 RESID 133 (L): CB 41.873 41.873 41.572 0.301 RESID 133 (L): H 8.246 8.246 8.349 -0.103 RESID 134 (S): N 114.791 114.791 113.106 1.685 RESID 134 (S): HA 4.490 4.490 4.332 0.158 RESID 134 (S): C 173.900 173.900 175.392 -1.492 RESID 134 (S): CA 57.970 57.970 58.799 -0.829 RESID 134 (S): CB 63.375 63.375 64.027 -0.652 RESID 134 (S): H 8.078 8.078 7.706 0.372 RESID 135 (N): N 119.634 119.634 120.096 -0.462 RESID 135 (N): HA 4.777 4.777 4.497 0.280 RESID 135 (N): C 175.337 175.337 174.213 1.124 RESID 135 (N): CA 53.070 53.070 53.734 -0.664 RESID 135 (N): CB 38.346 38.346 38.151 0.195 RESID 135 (N): H 8.287 8.287 8.712 -0.425 RESID 136 (T): N 112.097 112.097 105.172 6.925 RESID 136 (T): HA 4.311 4.311 3.967 0.344 RESID 136 (T): C 174.280 174.280 173.422 0.858 RESID 136 (T): CA 62.131 62.131 63.658 -1.527 RESID 136 (T): CB 69.106 69.106 68.204 0.902 RESID 136 (T): H 8.085 8.085 8.094 -0.009 RESID 137 (E): N 120.207 120.207 119.155 1.052 RESID 137 (E): HA 4.364 4.364 4.460 -0.096 RESID 137 (E): C 175.296 175.296 174.541 0.755 RESID 137 (E): CA 55.754 55.754 54.490 1.264 RESID 137 (E): CB 29.189 29.189 32.602 -3.413 RESID 137 (E): H 8.035 8.035 7.707 0.328 RESID 138 (D): N 119.742 119.742 119.537 0.205 RESID 138 (D): HA 4.605 4.605 4.656 -0.051 RESID 138 (D): C 174.978 174.978 175.614 -0.636 RESID 138 (D): CA 53.880 53.880 54.619 -0.739 RESID 138 (D): CB 40.235 40.235 41.035 -0.799 RESID 138 (D): H 8.097 8.097 8.534 -0.437 RESID 139 (L): N 121.008 121.008 116.127 4.881 RESID 139 (L): HA 4.777 4.777 4.875 -0.098 RESID 139 (L): CA 52.011 52.011 51.083 0.928 RESID 139 (L): CB 42.693 42.693 43.038 -0.345 RESID 139 (L): H 8.021 8.021 7.329 0.692 RESID 140 (P): HA 4.634 4.634 4.627 0.007 RESID 140 (P): C 175.419 175.419 175.728 -0.309 RESID 140 (P): CA 62.063 62.063 62.272 -0.209 RESID 140 (P): CB 31.890 31.890 33.087 -1.197 RESID 141 (L): N 123.715 123.715 120.489 3.226 RESID 141 (L): HA 4.176 4.176 4.739 -0.563 RESID 141 (L): C 175.870 175.870 174.978 0.892 RESID 141 (L): CA 55.190 55.190 53.863 1.327 RESID 141 (L): CB 41.678 41.678 43.398 -1.720 RESID 141 (L): H 8.569 8.569 7.840 0.729 RESID 142 (V): N 131.573 131.573 126.219 5.354 RESID 142 (V): HA 5.150 5.150 4.754 0.396 RESID 142 (V): C 174.198 174.198 175.056 -0.858 RESID 142 (V): CA 60.583 60.583 60.951 -0.368 RESID 142 (V): CB 33.230 33.230 34.425 -1.196 RESID 142 (V): H 9.005 9.005 8.350 0.655 RESID 143 (T): N 121.430 121.430 122.198 -0.768 RESID 143 (T): HA 4.967 4.967 4.973 -0.006 RESID 143 (T): C 172.546 172.546 173.317 -0.771 RESID 143 (T): CA 61.343 61.343 60.859 0.484 RESID 143 (T): CB 69.917 69.917 72.336 -2.419 RESID 143 (T): H 8.744 8.744 8.750 -0.006 RESID 144 (K): N 126.310 126.310 124.711 1.599 RESID 144 (K): HA 5.589 5.589 5.330 0.259 RESID 144 (K): C 175.839 175.839 175.891 -0.052 RESID 144 (K): CA 54.667 54.667 55.165 -0.498 RESID 144 (K): CB 35.577 35.577 36.785 -1.208 RESID 144 (K): H 9.397 9.397 8.237 1.160 RESID 145 (M): N 117.942 117.942 117.500 0.442 RESID 145 (M): HA 5.058 5.058 4.961 0.097 RESID 145 (M): C 174.454 174.454 173.135 1.319 RESID 145 (M): CA 54.843 54.843 54.710 0.133 RESID 145 (M): CB 35.827 35.827 35.202 0.625 RESID 145 (M): H 8.729 8.729 8.681 0.048 RESID 146 (C): N 119.031 119.031 117.705 1.326 RESID 146 (C): HA 5.508 5.508 5.467 0.041 RESID 146 (C): C 175.029 175.029 174.072 0.957 RESID 146 (C): CA 56.669 56.669 57.700 -1.031 RESID 146 (C): CB 46.298 46.298 30.849 15.449 RESID 146 (C): H 8.642 8.642 8.528 0.114 RESID 147 (H): N 120.858 120.858 119.541 1.317 RESID 147 (H): HA 4.643 4.643 4.675 -0.032 RESID 147 (H): C 173.223 173.223 174.067 -0.844 RESID 147 (H): CA 57.601 57.601 56.316 1.285 RESID 147 (H): CB 33.820 33.820 33.174 0.646 RESID 147 (H): H 9.423 9.423 9.071 0.352 RESID 148 (I): N 125.370 125.370 121.587 3.783 RESID 148 (I): HA 4.370 4.370 4.240 0.130 RESID 148 (I): CA 62.538 62.538 61.951 0.587 RESID 148 (I): CB 36.096 36.096 36.969 -0.874 RESID 148 (I): H 8.374 8.374 8.102 0.272 RESID 149 (G): N 118.093 118.093 110.322 7.771 RESID 149 (G): C 170.853 170.853 172.515 -1.662 RESID 149 (G): CA 43.541 43.541 45.673 -2.132 RESID 149 (G): H 8.367 8.367 7.653 0.714 RESID 150 (C): N 118.529 118.529 120.916 -2.387 RESID 150 (C): HA 4.818 4.818 4.920 -0.102 RESID 150 (C): CA 50.265 50.265 57.010 -6.745 RESID 150 (C): CB 38.752 38.752 26.713 12.039 RESID 150 (C): H 8.187 8.187 8.247 -0.060 RESID 151 (P): HA 4.344 4.344 4.515 -0.171 RESID 151 (P): CA 62.428 62.428 63.301 -0.873 RESID 151 (P): CB 31.672 31.672 32.914 -1.242 RESID 152 (D): N 117.148 117.148 120.487 -3.339 RESID 152 (D): HA 4.640 4.640 4.476 0.164 RESID 152 (D): C 175.624 175.624 176.163 -0.539 RESID 152 (D): CA 51.410 51.410 54.647 -3.237 RESID 152 (D): CB 41.691 41.691 41.360 0.331 RESID 152 (D): H 7.668 7.668 8.303 -0.635 RESID 153 (I): N 119.719 119.719 118.889 0.830 RESID 153 (I): HA 3.913 3.913 3.924 -0.011 RESID 153 (I): CA 64.996 64.996 61.085 3.911 RESID 153 (I): CB 35.994 35.994 36.939 -0.945 RESID 153 (I): H 8.327 8.327 8.037 0.290 RESID 154 (P): HA 4.364 4.364 4.402 -0.038 RESID 154 (P): C 178.333 178.333 178.117 0.216 RESID 154 (P): CA 65.003 65.003 64.546 0.456 RESID 154 (P): CB 30.777 30.777 32.022 -1.245 RESID 155 (S): N 112.667 112.667 114.131 -1.464 RESID 155 (S): HA 4.303 4.303 4.285 0.018 RESID 155 (S): C 175.450 175.450 175.610 -0.160 RESID 155 (S): CA 60.312 60.312 60.304 0.008 RESID 155 (S): CB 62.816 62.816 63.022 -0.206 RESID 155 (S): H 7.883 7.883 8.086 -0.203 RESID 156 (L): N 120.903 120.903 119.494 1.409 RESID 156 (L): HA 4.305 4.305 4.198 0.107 RESID 156 (L): C 177.974 177.974 176.603 1.371 RESID 156 (L): CA 55.516 55.516 55.811 -0.295 RESID 156 (L): CB 42.080 42.080 42.586 -0.506 RESID 156 (L): H 7.770 7.770 7.453 0.317 RESID 157 (G): N 105.004 105.004 103.725 1.279 RESID 157 (G): C 174.321 174.321 173.038 1.283 RESID 157 (G): CA 46.187 46.187 45.514 0.673 RESID 157 (G): H 7.666 7.666 7.424 0.242 RESID 158 (L): N 119.534 119.534 117.154 2.380 RESID 158 (L): HA 4.532 4.532 4.803 -0.271 RESID 158 (L): C 176.712 176.712 176.677 0.035 RESID 158 (L): CA 53.760 53.760 55.326 -1.566 RESID 158 (L): CB 42.761 42.761 43.463 -0.702 RESID 158 (L): H 8.203 8.203 8.078 0.125 RESID 159 (G): N 108.700 108.700 106.790 1.910 RESID 159 (G): CA 44.416 44.416 45.376 -0.960 RESID 159 (G): H 8.055 8.055 7.932 0.123 RESID 160 (P): HA 4.376 4.376 4.473 -0.097 RESID 160 (P): C 177.112 177.112 177.627 -0.515 RESID 160 (P): CA 63.311 63.311 64.757 -1.446 RESID 160 (P): CB 31.562 31.562 31.989 -0.427 RESID 161 (Y): N 119.287 119.287 119.144 0.143 RESID 161 (Y): HA 4.818 4.818 4.388 0.430 RESID 161 (Y): CA 56.419 56.419 59.902 -3.483 RESID 161 (Y): CB 36.961 36.961 37.741 -0.780 RESID 161 (Y): H 8.130 8.130 8.233 -0.103 RESID 162 (V): HA 4.733 4.733 4.206 0.527 RESID 162 (V): CA 60.346 60.346 62.842 -2.496 RESID 162 (V): CB 38.408 38.408 32.315 6.093 RESID 163 (S): N 119.428 119.428 123.856 -4.428 RESID 163 (S): HA 4.788 4.788 4.623 0.165 RESID 163 (S): C 173.141 173.141 173.758 -0.617 RESID 163 (S): CA 56.672 56.672 57.541 -0.869 RESID 163 (S): CB 64.650 64.650 64.897 -0.247 RESID 163 (S): H 8.641 8.641 8.512 0.129 RESID 164 (I): N 123.448 123.448 122.501 0.947 RESID 164 (I): HA 4.746 4.746 4.892 -0.146 RESID 164 (I): CA 60.629 60.629 60.738 -0.109 RESID 164 (I): CB 41.311 41.311 40.751 0.560 RESID 164 (I): H 8.496 8.496 8.348 0.148 RESID 165 (A): N 129.783 129.783 130.974 -1.191 RESID 165 (A): HA 4.870 4.870 4.861 0.009 RESID 165 (A): C 176.219 176.219 175.633 0.586 RESID 165 (A): CA 50.780 50.780 50.780 -0.000 RESID 165 (A): CB 21.348 21.348 21.183 0.165 RESID 165 (A): H 8.941 8.941 8.952 -0.011 RESID 166 (C): N 119.842 119.842 120.605 -0.763 RESID 166 (C): HA 5.552 5.552 5.363 0.189 RESID 166 (C): C 172.289 172.289 174.835 -2.546 RESID 166 (C): CA 53.119 53.119 57.239 -4.120 RESID 166 (C): CB 48.826 48.826 29.628 19.198 RESID 166 (C): H 9.049 9.049 8.556 0.493 RESID 167 (C): N 118.569 118.569 117.830 0.739 RESID 167 (C): HA 5.236 5.236 4.835 0.401 RESID 167 (C): C 173.562 173.562 172.995 0.567 RESID 167 (C): CA 55.141 55.141 58.318 -3.177 RESID 167 (C): CB 45.463 45.463 29.881 15.582 RESID 167 (C): H 9.297 9.297 8.888 0.409 RESID 168 (Q): N 118.916 118.916 120.246 -1.330 RESID 168 (Q): HA 4.830 4.830 4.563 0.267 RESID 168 (Q): C 174.362 174.362 174.951 -0.589 RESID 168 (Q): CA 55.985 55.985 55.476 0.509 RESID 168 (Q): CB 31.688 31.688 27.266 4.422 RESID 168 (Q): H 9.105 9.105 8.539 0.566 RESID 169 (T): N 110.926 110.926 111.718 -0.792 RESID 169 (T): HA 4.813 4.813 4.643 0.170 RESID 169 (T): C 173.859 173.859 174.089 -0.230 RESID 169 (T): CA 60.038 60.038 59.737 0.301 RESID 169 (T): CB 71.377 71.377 71.612 -0.235 RESID 169 (T): H 7.540 7.540 7.453 0.087 RESID 170 (S): N 117.386 117.386 119.412 -2.026 RESID 170 (S): HA 4.850 4.850 4.326 0.524 RESID 170 (S): C 175.757 175.757 175.734 0.023 RESID 170 (S): CA 60.987 60.987 58.943 2.044 RESID 170 (S): CB 63.104 63.104 63.532 -0.429 RESID 170 (S): H 8.814 8.814 8.591 0.223 RESID 171 (L): N 116.724 116.724 119.258 -2.534 RESID 171 (L): HA 3.660 3.660 3.880 -0.220 RESID 171 (L): C 176.055 176.055 177.248 -1.193 RESID 171 (L): CA 56.025 56.025 55.655 0.370 RESID 171 (L): CB 37.288 37.288 39.449 -2.161 RESID 171 (L): H 9.570 9.570 8.554 1.016 RESID 172 (C): N 113.842 113.842 114.214 -0.372 RESID 172 (C): HA 4.614 4.614 4.512 0.102 RESID 172 (C): C 174.424 174.424 175.067 -0.643 RESID 172 (C): CA 57.810 57.810 58.685 -0.875 RESID 172 (C): CB 45.571 45.571 25.858 19.713 RESID 172 (C): H 8.221 8.221 7.978 0.243 RESID 173 (N): N 121.019 121.019 119.323 1.696 RESID 173 (N): HA 4.757 4.757 4.900 -0.143 RESID 173 (N): C 174.239 174.239 174.519 -0.280 RESID 173 (N): CA 51.765 51.765 53.635 -1.870 RESID 173 (N): CB 35.401 35.401 38.980 -3.579 RESID 173 (N): H 8.458 8.458 8.350 0.108 RESID 174 (H): N 115.973 115.973 117.277 -1.304 RESID 174 (H): HA 4.312 4.312 4.885 -0.573 RESID 174 (H): C 173.213 173.213 174.002 -0.789 RESID 174 (H): CA 53.844 53.844 54.931 -1.087 RESID 174 (H): CB 29.110 29.110 32.254 -3.144 RESID 174 (H): H 7.170 7.170 7.421 -0.251 N HA C CA CB H RESID 102 (W): 3.339 -0.162 -0.086 -0.274 0.136 -0.467 RESID 103 (C): -4.152 0.246 1.871 -5.559 10.012 -0.288 RESID 104 (H): 4.128 -0.431 0.701 3.081 0.939 0.696 RESID 105 (Q): 1.148 0.172 -1.109 -0.654 0.985 -0.098 RESID 106 (C): -1.278 0.546 -4.290 -5.531 13.198 0.027 RESID 107 (T): -10.083 1.109 -0.924 -2.032 3.332 -0.305 RESID 108 (G): -0.063 ----- -0.666 1.073 ----- 1.161 RESID 109 (F): 4.316 0.534 0.448 1.198 -3.631 1.164 RESID 110 (G): 3.823 ----- -2.570 -0.360 ----- 0.574 RESID 111 (G): 1.426 ----- -3.039 -0.385 ----- -0.908 RESID 112 (C): -7.043 0.541 -2.748 -3.169 14.686 0.578 RESID 113 (S): -5.852 0.330 1.977 -0.709 -0.049 0.523 RESID 114 (H): 7.630 0.063 -1.641 0.396 -4.676 3.749 RESID 115 (G): 4.622 ----- -0.372 0.407 ----- 0.798 RESID 116 (S): -0.966 -0.450 -1.084 1.025 -0.766 -0.891 RESID 117 (R): 3.066 -0.559 0.834 1.285 0.703 -0.430 RESID 118 (C): -0.633 0.669 -0.188 -6.327 11.511 0.073 RESID 119 (L): -1.118 -0.133 -0.083 1.803 -1.267 -0.356 RESID 120 (R): -2.755 0.153 -0.784 -0.766 -0.103 -0.186 RESID 121 (D): -1.039 0.094 -0.146 -0.946 -0.473 -0.101 RESID 122 (S): 0.612 -0.162 -0.744 2.329 -0.117 -0.144 RESID 123 (T): -8.212 0.017 -0.177 0.103 1.306 0.236 RESID 124 (H): 2.753 0.209 0.519 1.693 1.708 1.092 RESID 125 (C): -2.223 0.452 0.980 -5.781 7.073 0.539 RESID 126 (V): 1.694 0.758 1.145 -0.854 -0.161 -0.054 RESID 127 (T): 3.101 0.352 -0.103 0.260 1.356 0.259 RESID 128 (T): 2.600 -0.006 -0.469 -0.264 -1.401 0.932 RESID 129 (A): -1.221 0.366 0.853 -0.977 -1.056 0.083 RESID 130 (T): -3.134 0.325 -1.180 -0.602 0.479 0.057 RESID 131 (R): -4.674 0.260 0.181 -1.309 0.167 -0.160 RESID 132 (V): -0.270 -0.318 -0.163 0.267 -0.602 0.232 RESID 133 (L): 1.157 0.215 -0.019 -2.383 0.301 -0.103 RESID 134 (S): 1.685 0.158 -1.492 -0.829 -0.652 0.372 RESID 135 (N): -0.462 0.280 1.124 -0.664 0.195 -0.425 RESID 136 (T): 6.925 0.344 0.858 -1.527 0.902 -0.009 RESID 137 (E): 1.052 -0.096 0.755 1.264 -3.413 0.328 RESID 138 (D): 0.205 -0.051 -0.636 -0.739 -0.799 -0.437 RESID 139 (L): 4.881 -0.098 ----- 0.928 -0.345 0.692 RESID 140 (P): ----- 0.007 -0.309 -0.209 -1.197 ----- RESID 141 (L): 3.226 -0.563 0.892 1.327 -1.720 0.729 RESID 142 (V): 5.354 0.396 -0.858 -0.368 -1.196 0.655 RESID 143 (T): -0.768 -0.006 -0.771 0.484 -2.419 -0.006 RESID 144 (K): 1.599 0.259 -0.052 -0.498 -1.208 1.160 RESID 145 (M): 0.442 0.097 1.319 0.133 0.625 0.048 RESID 146 (C): 1.326 0.041 0.957 -1.031 15.449 0.114 RESID 147 (H): 1.317 -0.032 -0.844 1.285 0.646 0.352 RESID 148 (I): 3.783 0.130 ----- 0.587 -0.874 0.272 RESID 149 (G): 7.771 ----- -1.662 -2.132 ----- 0.714 RESID 150 (C): -2.387 -0.102 ----- -6.745 12.039 -0.060 RESID 151 (P): ----- -0.171 ----- -0.873 -1.242 ----- RESID 152 (D): -3.339 0.164 -0.539 -3.237 0.331 -0.635 RESID 153 (I): 0.830 -0.011 ----- 3.911 -0.945 0.290 RESID 154 (P): ----- -0.038 0.216 0.456 -1.245 ----- RESID 155 (S): -1.464 0.018 -0.160 0.008 -0.206 -0.203 RESID 156 (L): 1.409 0.107 1.371 -0.295 -0.506 0.317 RESID 157 (G): 1.279 ----- 1.283 0.673 ----- 0.242 RESID 158 (L): 2.380 -0.271 0.035 -1.566 -0.702 0.125 RESID 159 (G): 1.910 ----- ----- -0.960 ----- 0.123 RESID 160 (P): ----- -0.097 -0.515 -1.446 -0.427 ----- RESID 161 (Y): 0.143 0.430 ----- -3.483 -0.780 -0.103 RESID 162 (V): ----- 0.527 ----- -2.496 6.093 ----- RESID 163 (S): -4.428 0.165 -0.617 -0.869 -0.247 0.129 RESID 164 (I): 0.947 -0.146 ----- -0.109 0.560 0.148 RESID 165 (A): -1.191 0.009 0.586 -0.000 0.165 -0.011 RESID 166 (C): -0.763 0.189 -2.546 -4.120 19.198 0.493 RESID 167 (C): 0.739 0.401 0.567 -3.177 15.582 0.409 RESID 168 (Q): -1.330 0.267 -0.589 0.509 4.422 0.566 RESID 169 (T): -0.792 0.170 -0.230 0.301 -0.235 0.087 RESID 170 (S): -2.026 0.524 0.023 2.044 -0.429 0.223 RESID 171 (L): -2.534 -0.220 -1.193 0.370 -2.161 1.016 RESID 172 (C): -0.372 0.102 -0.643 -0.875 19.713 0.243 RESID 173 (N): 1.696 -0.143 -0.280 -1.870 -3.579 0.108 RESID 174 (H): -1.304 -0.573 -0.789 -1.087 -3.144 -0.251 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 69 Average Difference: -0.331 +/- 3.398 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 81 Average Difference: -0.094 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 65 Average Difference: 0.289 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 2.143 ppm Count: 74 Average Difference: 0.678 +/- 2.046 ppm DATA CS_STAT_INFO CB RMS: 5.777 ppm Count: 67 Average Difference: -1.789 +/- 5.535 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 69 Average Difference: -0.244 +/- 0.631 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 114.747 8.796 RESID 101 (I): HA 4.608 4.608 4.944 -0.336 RESID 101 (I): C 172.659 172.659 173.860 -1.201 RESID 101 (I): CA 60.654 60.654 59.991 0.663 RESID 101 (I): CB 41.301 41.301 41.414 -0.113 RESID 101 (I): H 8.681 8.681 8.377 0.304 RESID 102 (W): N 123.817 123.817 120.860 2.957 RESID 102 (W): HA 5.098 5.098 4.986 0.112 RESID 102 (W): C 175.757 175.757 175.809 -0.052 RESID 102 (W): CA 55.779 55.779 56.147 -0.368 RESID 102 (W): CB 30.206 30.206 29.754 0.452 RESID 102 (W): H 8.008 8.008 8.504 -0.496 RESID 103 (C): N 116.424 116.424 120.394 -3.970 RESID 103 (C): HA 5.095 5.095 4.836 0.259 RESID 103 (C): C 175.070 175.070 173.027 2.043 RESID 103 (C): CA 52.011 52.011 57.604 -5.593 RESID 103 (C): CB 41.944 41.944 31.817 10.127 RESID 103 (C): H 8.481 8.481 8.815 -0.334 RESID 104 (H): N 123.159 123.159 119.381 3.778 RESID 104 (H): HA 4.596 4.596 5.341 -0.745 RESID 104 (H): C 176.075 176.075 175.586 0.489 RESID 104 (H): CA 58.733 58.733 55.397 3.336 RESID 104 (H): CB 30.984 30.984 30.473 0.511 RESID 104 (H): H 9.364 9.364 8.724 0.640 RESID 105 (Q): N 123.570 123.570 122.033 1.537 RESID 105 (Q): HA 4.978 4.978 4.727 0.251 RESID 105 (Q): C 173.623 173.623 175.098 -1.475 RESID 105 (Q): CA 54.369 54.369 55.188 -0.819 RESID 105 (Q): CB 30.782 30.782 29.432 1.350 RESID 105 (Q): H 8.108 8.108 8.389 -0.281 RESID 106 (C): N 118.604 118.604 120.225 -1.621 RESID 106 (C): HA 4.951 4.951 4.595 0.356 RESID 106 (C): C 171.120 171.120 175.057 -3.937 RESID 106 (C): CA 53.907 53.907 58.886 -4.979 RESID 106 (C): CB 40.639 40.639 30.187 10.452 RESID 106 (C): H 8.458 8.458 8.043 0.414 RESID 107 (T): N 113.541 113.541 116.395 -2.854 RESID 107 (T): HA 5.500 5.500 4.373 1.127 RESID 107 (T): C 173.592 173.592 174.732 -1.140 RESID 107 (T): CA 60.161 60.161 61.619 -1.458 RESID 107 (T): CB 71.879 71.879 70.068 1.811 RESID 107 (T): H 8.400 8.400 8.061 0.339 RESID 108 (G): N 110.549 110.549 107.782 2.767 RESID 108 (G): C 171.694 171.694 174.296 -2.602 RESID 108 (G): CA 45.448 45.448 44.874 0.574 RESID 108 (G): H 8.817 8.817 7.596 1.221 RESID 109 (F): N 120.830 120.830 115.828 5.002 RESID 109 (F): HA 5.124 5.124 4.134 0.990 RESID 109 (F): C 177.225 177.225 175.489 1.736 RESID 109 (F): CA 58.438 58.438 58.212 0.226 RESID 109 (F): CB 38.408 38.408 35.736 2.672 RESID 109 (F): H 8.924 8.924 7.694 1.230 RESID 110 (G): N 113.069 113.069 104.396 8.673 RESID 110 (G): C 172.546 172.546 175.186 -2.640 RESID 110 (G): CA 45.708 45.708 45.007 0.701 RESID 110 (G): H 9.442 9.442 7.664 1.778 RESID 111 (G): N 106.335 106.335 107.720 -1.385 RESID 111 (G): C 171.664 171.664 175.733 -4.069 RESID 111 (G): CA 44.256 44.256 45.400 -1.144 RESID 111 (G): H 7.095 7.095 7.896 -0.801 RESID 112 (C): N 111.804 111.804 116.673 -4.869 RESID 112 (C): HA 4.756 4.756 4.331 0.425 RESID 112 (C): C 171.027 171.027 174.611 -3.584 RESID 112 (C): CA 56.123 56.123 57.251 -1.128 RESID 112 (C): CB 41.790 41.790 27.934 13.856 RESID 112 (C): H 8.477 8.477 7.837 0.640 RESID 113 (S): N 116.083 116.083 115.132 0.951 RESID 113 (S): HA 4.603 4.603 4.013 0.590 RESID 113 (S): C 174.536 174.536 173.378 1.158 RESID 113 (S): CA 56.493 56.493 57.867 -1.373 RESID 113 (S): CB 65.160 65.160 64.698 0.463 RESID 113 (S): H 8.693 8.693 8.111 0.582 RESID 114 (H): N 126.668 126.668 123.673 2.995 RESID 114 (H): HA 4.568 4.568 4.684 -0.116 RESID 114 (H): C 172.515 172.515 174.426 -1.911 RESID 114 (H): CA 56.887 56.887 56.683 0.204 RESID 114 (H): CB 27.276 27.276 33.085 -5.809 RESID 114 (H): H 11.587 11.587 7.718 3.869 RESID 115 (G): N 119.128 119.128 113.645 5.483 RESID 115 (G): C 173.018 173.018 173.823 -0.805 RESID 115 (G): CA 46.457 46.457 45.342 1.115 RESID 115 (G): H 9.361 9.361 8.621 0.740 RESID 116 (S): N 118.656 118.656 120.129 -1.473 RESID 116 (S): HA 4.451 4.451 4.736 -0.285 RESID 116 (S): C 171.848 171.848 173.093 -1.245 RESID 116 (S): CA 57.256 57.256 56.823 0.433 RESID 116 (S): CB 64.697 64.697 66.765 -2.068 RESID 116 (S): H 8.151 8.151 9.140 -0.989 RESID 117 (R): N 124.682 124.682 121.475 3.207 RESID 117 (R): HA 2.954 2.954 3.692 -0.738 RESID 117 (R): C 176.671 176.671 176.573 0.098 RESID 117 (R): CA 56.755 56.755 56.462 0.293 RESID 117 (R): CB 30.117 30.117 30.059 0.058 RESID 117 (R): H 7.629 7.629 8.227 -0.598 RESID 118 (C): N 122.932 122.932 122.781 0.151 RESID 118 (C): HA 4.874 4.874 4.413 0.461 RESID 118 (C): C 174.577 174.577 174.379 0.198 RESID 118 (C): CA 52.996 52.996 58.844 -5.848 RESID 118 (C): CB 39.297 39.297 28.038 11.259 RESID 118 (C): H 7.852 7.852 7.806 0.046 RESID 119 (L): N 120.027 120.027 121.994 -1.967 RESID 119 (L): HA 4.301 4.301 4.138 0.163 RESID 119 (L): C 178.394 178.394 178.144 0.250 RESID 119 (L): CA 55.216 55.216 54.743 0.473 RESID 119 (L): CB 41.691 41.691 42.469 -0.778 RESID 119 (L): H 7.980 7.980 8.326 -0.346 RESID 120 (R): N 120.159 120.159 121.790 -1.631 RESID 120 (R): HA 4.038 4.038 3.961 0.077 RESID 120 (R): C 175.624 175.624 176.960 -1.336 RESID 120 (R): CA 58.416 58.416 58.865 -0.449 RESID 120 (R): CB 29.988 29.988 30.135 -0.147 RESID 120 (R): H 8.523 8.523 8.545 -0.022 RESID 121 (D): N 115.199 115.199 115.657 -0.458 RESID 121 (D): HA 4.530 4.530 4.482 0.048 RESID 121 (D): C 175.593 175.593 176.096 -0.503 RESID 121 (D): CA 54.424 54.424 55.320 -0.896 RESID 121 (D): CB 40.034 40.034 40.463 -0.429 RESID 121 (D): H 8.252 8.252 8.086 0.166 RESID 122 (S): N 114.383 114.383 114.425 -0.042 RESID 122 (S): HA 4.124 4.124 4.440 -0.316 RESID 122 (S): C 173.264 173.264 174.590 -1.326 RESID 122 (S): CA 60.703 60.703 58.300 2.403 RESID 122 (S): CB 62.879 62.879 63.072 -0.193 RESID 122 (S): H 7.612 7.612 7.711 -0.099 RESID 123 (T): N 111.852 111.852 122.843 -10.991 RESID 123 (T): HA 4.519 4.519 4.511 0.008 RESID 123 (T): C 173.356 173.356 173.409 -0.053 RESID 123 (T): CA 61.888 61.888 61.092 0.796 RESID 123 (T): CB 70.830 70.830 68.974 1.856 RESID 123 (T): H 8.413 8.413 8.409 0.004 RESID 124 (H): N 120.615 120.615 118.403 2.212 RESID 124 (H): HA 5.156 5.156 4.929 0.227 RESID 124 (H): C 174.177 174.177 173.957 0.220 RESID 124 (H): CA 56.000 56.000 55.673 0.327 RESID 124 (H): CB 34.744 34.744 33.224 1.520 RESID 124 (H): H 8.630 8.630 7.758 0.872 RESID 125 (C): N 115.755 115.755 118.830 -3.075 RESID 125 (C): HA 5.716 5.716 5.271 0.445 RESID 125 (C): C 174.906 174.906 173.595 1.311 RESID 125 (C): CA 52.172 52.172 57.809 -5.637 RESID 125 (C): CB 36.484 36.484 29.192 7.292 RESID 125 (C): H 9.102 9.102 8.588 0.514 RESID 126 (V): N 121.353 121.353 120.355 0.998 RESID 126 (V): HA 5.199 5.199 5.138 0.061 RESID 126 (V): C 176.004 176.004 175.148 0.856 RESID 126 (V): CA 60.555 60.555 60.551 0.004 RESID 126 (V): CB 35.605 35.605 35.950 -0.345 RESID 126 (V): H 9.077 9.077 9.227 -0.150 RESID 127 (T): N 125.497 125.497 120.908 4.589 RESID 127 (T): HA 5.192 5.192 4.800 0.392 RESID 127 (T): C 173.510 173.510 173.576 -0.066 RESID 127 (T): CA 61.909 61.909 61.639 0.270 RESID 127 (T): CB 71.018 71.018 71.075 -0.057 RESID 127 (T): H 9.031 9.031 8.436 0.595 RESID 128 (T): N 121.196 121.196 118.926 2.270 RESID 128 (T): HA 5.500 5.500 4.784 0.716 RESID 128 (T): C 172.228 172.228 172.633 -0.405 RESID 128 (T): CA 59.004 59.004 60.194 -1.190 RESID 128 (T): CB 70.306 70.306 69.413 0.893 RESID 128 (T): H 9.625 9.625 9.196 0.429 RESID 129 (A): N 124.169 124.169 129.716 -5.547 RESID 129 (A): HA 5.500 5.500 4.611 0.889 RESID 129 (A): C 176.424 176.424 175.729 0.695 RESID 129 (A): CA 50.495 50.495 50.490 0.005 RESID 129 (A): CB 21.348 21.348 19.791 1.557 RESID 129 (A): H 8.539 8.539 8.403 0.136 RESID 130 (T): N 116.687 116.687 118.937 -2.250 RESID 130 (T): HA 4.890 4.890 4.648 0.242 RESID 130 (T): C 172.854 172.854 173.776 -0.922 RESID 130 (T): CA 60.678 60.678 60.820 -0.142 RESID 130 (T): CB 70.352 70.352 70.794 -0.442 RESID 130 (T): H 8.636 8.636 7.897 0.739 RESID 131 (R): N 124.260 124.260 127.725 -3.465 RESID 131 (R): HA 4.650 4.650 4.621 0.029 RESID 131 (R): C 175.603 175.603 175.331 0.272 RESID 131 (R): CA 55.458 55.458 55.882 -0.424 RESID 131 (R): CB 30.755 30.755 30.925 -0.170 RESID 131 (R): H 8.540 8.540 8.654 -0.114 RESID 132 (V): N 121.349 121.349 121.897 -0.548 RESID 132 (V): HA 4.232 4.232 4.391 -0.159 RESID 132 (V): C 175.727 175.727 174.639 1.088 RESID 132 (V): CA 61.835 61.835 60.827 1.008 RESID 132 (V): CB 32.636 32.636 32.378 0.258 RESID 132 (V): H 8.430 8.430 8.446 -0.016 RESID 133 (L): N 124.364 124.364 128.565 -4.201 RESID 133 (L): HA 4.452 4.452 4.527 -0.075 RESID 133 (L): C 176.753 176.753 176.482 0.271 RESID 133 (L): CA 54.748 54.748 55.260 -0.512 RESID 133 (L): CB 41.873 41.873 42.355 -0.482 RESID 133 (L): H 8.246 8.246 8.309 -0.063 RESID 134 (S): N 114.791 114.791 120.883 -6.092 RESID 134 (S): HA 4.490 4.490 4.755 -0.265 RESID 134 (S): C 173.900 173.900 174.368 -0.468 RESID 134 (S): CA 57.970 57.970 57.066 0.904 RESID 134 (S): CB 63.375 63.375 64.885 -1.510 RESID 134 (S): H 8.078 8.078 8.487 -0.409 RESID 135 (N): N 119.634 119.634 123.631 -3.997 RESID 135 (N): HA 4.777 4.777 4.615 0.162 RESID 135 (N): C 175.337 175.337 175.902 -0.565 RESID 135 (N): CA 53.070 53.070 55.261 -2.192 RESID 135 (N): CB 38.346 38.346 38.273 0.073 RESID 135 (N): H 8.287 8.287 8.835 -0.548 RESID 136 (T): N 112.097 112.097 112.854 -0.757 RESID 136 (T): HA 4.311 4.311 4.319 -0.008 RESID 136 (T): C 174.280 174.280 173.723 0.557 RESID 136 (T): CA 62.131 62.131 62.304 -0.173 RESID 136 (T): CB 69.106 69.106 69.634 -0.528 RESID 136 (T): H 8.085 8.085 7.812 0.273 RESID 137 (E): N 120.207 120.207 121.422 -1.215 RESID 137 (E): HA 4.364 4.364 4.495 -0.131 RESID 137 (E): C 175.296 175.296 175.490 -0.194 RESID 137 (E): CA 55.754 55.754 56.011 -0.257 RESID 137 (E): CB 29.189 29.189 31.224 -2.035 RESID 137 (E): H 8.035 8.035 7.489 0.546 RESID 138 (D): N 119.742 119.742 123.574 -3.832 RESID 138 (D): HA 4.605 4.605 4.728 -0.123 RESID 138 (D): C 174.978 174.978 175.708 -0.730 RESID 138 (D): CA 53.880 53.880 54.762 -0.882 RESID 138 (D): CB 40.235 40.235 41.667 -1.432 RESID 138 (D): H 8.097 8.097 8.752 -0.655 RESID 139 (L): N 121.008 121.008 116.868 4.140 RESID 139 (L): HA 4.777 4.777 4.856 -0.079 RESID 139 (L): CA 52.011 52.011 51.557 0.454 RESID 139 (L): CB 42.693 42.693 42.115 0.578 RESID 139 (L): H 8.021 8.021 7.501 0.520 RESID 140 (P): HA 4.634 4.634 4.439 0.195 RESID 140 (P): C 175.419 175.419 175.837 -0.418 RESID 140 (P): CA 62.063 62.063 62.554 -0.491 RESID 140 (P): CB 31.890 31.890 32.912 -1.022 RESID 141 (L): N 123.715 123.715 120.787 2.928 RESID 141 (L): HA 4.176 4.176 4.628 -0.452 RESID 141 (L): C 175.870 175.870 174.911 0.959 RESID 141 (L): CA 55.190 55.190 54.358 0.832 RESID 141 (L): CB 41.678 41.678 43.868 -2.190 RESID 141 (L): H 8.569 8.569 7.877 0.692 RESID 142 (V): N 131.573 131.573 127.015 4.558 RESID 142 (V): HA 5.150 5.150 4.651 0.499 RESID 142 (V): C 174.198 174.198 175.445 -1.247 RESID 142 (V): CA 60.583 60.583 61.132 -0.549 RESID 142 (V): CB 33.230 33.230 32.331 0.898 RESID 142 (V): H 9.005 9.005 8.532 0.473 RESID 143 (T): N 121.430 121.430 125.490 -4.060 RESID 143 (T): HA 4.967 4.967 4.805 0.162 RESID 143 (T): C 172.546 172.546 173.688 -1.142 RESID 143 (T): CA 61.343 61.343 62.482 -1.139 RESID 143 (T): CB 69.917 69.917 70.448 -0.531 RESID 143 (T): H 8.744 8.744 8.589 0.155 RESID 144 (K): N 126.310 126.310 126.096 0.214 RESID 144 (K): HA 5.589 5.589 5.360 0.229 RESID 144 (K): C 175.839 175.839 176.107 -0.268 RESID 144 (K): CA 54.667 54.667 54.933 -0.266 RESID 144 (K): CB 35.577 35.577 35.880 -0.303 RESID 144 (K): H 9.397 9.397 8.665 0.732 RESID 145 (M): N 117.942 117.942 116.837 1.105 RESID 145 (M): HA 5.058 5.058 4.997 0.061 RESID 145 (M): C 174.454 174.454 173.322 1.132 RESID 145 (M): CA 54.843 54.843 54.691 0.152 RESID 145 (M): CB 35.827 35.827 35.632 0.195 RESID 145 (M): H 8.729 8.729 9.105 -0.376 RESID 146 (C): N 119.031 119.031 117.183 1.848 RESID 146 (C): HA 5.508 5.508 5.513 -0.005 RESID 146 (C): C 175.029 175.029 174.164 0.865 RESID 146 (C): CA 56.669 56.669 57.899 -1.230 RESID 146 (C): CB 46.298 46.298 30.834 15.464 RESID 146 (C): H 8.642 8.642 8.525 0.117 RESID 147 (H): N 120.858 120.858 119.073 1.785 RESID 147 (H): HA 4.643 4.643 4.756 -0.113 RESID 147 (H): C 173.223 173.223 174.683 -1.460 RESID 147 (H): CA 57.601 57.601 55.829 1.772 RESID 147 (H): CB 33.820 33.820 33.387 0.433 RESID 147 (H): H 9.423 9.423 8.898 0.525 RESID 148 (I): N 125.370 125.370 121.632 3.738 RESID 148 (I): HA 4.370 4.370 4.393 -0.023 RESID 148 (I): CA 62.538 62.538 61.489 1.049 RESID 148 (I): CB 36.096 36.096 36.207 -0.111 RESID 148 (I): H 8.374 8.374 8.125 0.249 RESID 149 (G): N 118.093 118.093 110.193 7.900 RESID 149 (G): C 170.853 170.853 172.131 -1.278 RESID 149 (G): CA 43.541 43.541 44.801 -1.260 RESID 149 (G): H 8.367 8.367 7.425 0.942 RESID 150 (C): N 118.529 118.529 122.789 -4.260 RESID 150 (C): HA 4.818 4.818 4.995 -0.177 RESID 150 (C): CA 50.265 50.265 55.934 -5.670 RESID 150 (C): CB 38.752 38.752 27.830 10.922 RESID 150 (C): H 8.187 8.187 8.494 -0.307 RESID 151 (P): HA 4.344 4.344 4.363 -0.019 RESID 151 (P): CA 62.428 62.428 62.392 0.035 RESID 151 (P): CB 31.672 31.672 29.895 1.777 RESID 152 (D): N 117.148 117.148 121.673 -4.525 RESID 152 (D): HA 4.640 4.640 4.432 0.208 RESID 152 (D): C 175.624 175.624 175.047 0.577 RESID 152 (D): CA 51.410 51.410 54.338 -2.928 RESID 152 (D): CB 41.691 41.691 40.445 1.246 RESID 152 (D): H 7.668 7.668 8.214 -0.546 RESID 153 (I): N 119.719 119.719 124.212 -4.493 RESID 153 (I): HA 3.913 3.913 4.453 -0.540 RESID 153 (I): CA 64.996 64.996 57.414 7.582 RESID 153 (I): CB 35.994 35.994 38.178 -2.184 RESID 153 (I): H 8.327 8.327 8.056 0.271 RESID 154 (P): HA 4.364 4.364 4.503 -0.139 RESID 154 (P): C 178.333 178.333 177.875 0.458 RESID 154 (P): CA 65.003 65.003 64.429 0.574 RESID 154 (P): CB 30.777 30.777 31.575 -0.798 RESID 155 (S): N 112.667 112.667 114.832 -2.165 RESID 155 (S): HA 4.303 4.303 4.269 0.034 RESID 155 (S): C 175.450 175.450 175.863 -0.413 RESID 155 (S): CA 60.312 60.312 60.467 -0.155 RESID 155 (S): CB 62.816 62.816 62.681 0.135 RESID 155 (S): H 7.883 7.883 8.255 -0.372 RESID 156 (L): N 120.903 120.903 121.078 -0.175 RESID 156 (L): HA 4.305 4.305 4.135 0.170 RESID 156 (L): C 177.974 177.974 176.700 1.274 RESID 156 (L): CA 55.516 55.516 55.770 -0.254 RESID 156 (L): CB 42.080 42.080 42.196 -0.116 RESID 156 (L): H 7.770 7.770 7.313 0.457 RESID 157 (G): N 105.004 105.004 104.676 0.328 RESID 157 (G): C 174.321 174.321 173.445 0.876 RESID 157 (G): CA 46.187 46.187 44.575 1.612 RESID 157 (G): H 7.666 7.666 7.304 0.362 RESID 158 (L): N 119.534 119.534 123.793 -4.259 RESID 158 (L): HA 4.532 4.532 4.342 0.190 RESID 158 (L): C 176.712 176.712 177.422 -0.710 RESID 158 (L): CA 53.760 53.760 55.828 -2.068 RESID 158 (L): CB 42.761 42.761 42.097 0.664 RESID 158 (L): H 8.203 8.203 8.309 -0.106 RESID 159 (G): N 108.700 108.700 109.025 -0.325 RESID 159 (G): CA 44.416 44.416 46.629 -2.213 RESID 159 (G): H 8.055 8.055 8.469 -0.414 RESID 160 (P): HA 4.376 4.376 4.320 0.056 RESID 160 (P): C 177.112 177.112 175.677 1.435 RESID 160 (P): CA 63.311 63.311 62.793 0.518 RESID 160 (P): CB 31.562 31.562 31.918 -0.356 RESID 161 (Y): N 119.287 119.287 113.643 5.644 RESID 161 (Y): HA 4.818 4.818 4.142 0.676 RESID 161 (Y): CA 56.419 56.419 57.552 -1.133 RESID 161 (Y): CB 36.961 36.961 34.947 2.014 RESID 161 (Y): H 8.130 8.130 7.003 1.127 RESID 162 (V): HA 4.733 4.733 4.110 0.623 RESID 162 (V): CA 60.346 60.346 63.048 -2.702 RESID 162 (V): CB 38.408 38.408 32.414 5.994 RESID 163 (S): N 119.428 119.428 125.091 -5.663 RESID 163 (S): HA 4.788 4.788 4.724 0.064 RESID 163 (S): C 173.141 173.141 173.355 -0.214 RESID 163 (S): CA 56.672 56.672 58.003 -1.331 RESID 163 (S): CB 64.650 64.650 64.334 0.316 RESID 163 (S): H 8.641 8.641 8.070 0.571 RESID 164 (I): N 123.448 123.448 124.796 -1.348 RESID 164 (I): HA 4.746 4.746 5.038 -0.292 RESID 164 (I): CA 60.629 60.629 60.129 0.500 RESID 164 (I): CB 41.311 41.311 39.839 1.472 RESID 164 (I): H 8.496 8.496 8.594 -0.098 RESID 165 (A): N 129.783 129.783 130.365 -0.582 RESID 165 (A): HA 4.870 4.870 4.800 0.070 RESID 165 (A): C 176.219 176.219 175.633 0.586 RESID 165 (A): CA 50.780 50.780 50.950 -0.170 RESID 165 (A): CB 21.348 21.348 20.154 1.194 RESID 165 (A): H 8.941 8.941 8.582 0.359 RESID 166 (C): N 119.842 119.842 121.634 -1.792 RESID 166 (C): HA 5.552 5.552 5.607 -0.055 RESID 166 (C): C 172.289 172.289 175.288 -2.999 RESID 166 (C): CA 53.119 53.119 57.075 -3.955 RESID 166 (C): CB 48.826 48.826 27.712 21.114 RESID 166 (C): H 9.049 9.049 8.525 0.524 RESID 167 (C): N 118.569 118.569 122.435 -3.866 RESID 167 (C): HA 5.236 5.236 5.013 0.223 RESID 167 (C): C 173.562 173.562 173.496 0.066 RESID 167 (C): CA 55.141 55.141 57.651 -2.510 RESID 167 (C): CB 45.463 45.463 30.696 14.767 RESID 167 (C): H 9.297 9.297 8.961 0.336 RESID 168 (Q): N 118.916 118.916 119.288 -0.372 RESID 168 (Q): HA 4.830 4.830 4.456 0.374 RESID 168 (Q): C 174.362 174.362 174.851 -0.489 RESID 168 (Q): CA 55.985 55.985 55.466 0.519 RESID 168 (Q): CB 31.688 31.688 27.671 4.018 RESID 168 (Q): H 9.105 9.105 8.690 0.415 RESID 169 (T): N 110.926 110.926 113.292 -2.366 RESID 169 (T): HA 4.813 4.813 4.558 0.255 RESID 169 (T): C 173.859 173.859 174.134 -0.275 RESID 169 (T): CA 60.038 60.038 59.881 0.157 RESID 169 (T): CB 71.377 71.377 71.206 0.171 RESID 169 (T): H 7.540 7.540 7.477 0.063 RESID 170 (S): N 117.386 117.386 119.614 -2.228 RESID 170 (S): HA 4.850 4.850 4.294 0.556 RESID 170 (S): C 175.757 175.757 175.520 0.237 RESID 170 (S): CA 60.987 60.987 58.918 2.069 RESID 170 (S): CB 63.104 63.104 63.339 -0.235 RESID 170 (S): H 8.814 8.814 8.483 0.331 RESID 171 (L): N 116.724 116.724 118.959 -2.235 RESID 171 (L): HA 3.660 3.660 3.917 -0.257 RESID 171 (L): C 176.055 176.055 177.135 -1.080 RESID 171 (L): CA 56.025 56.025 55.589 0.436 RESID 171 (L): CB 37.288 37.288 39.535 -2.247 RESID 171 (L): H 9.570 9.570 8.611 0.959 RESID 172 (C): N 113.842 113.842 114.084 -0.242 RESID 172 (C): HA 4.614 4.614 4.447 0.167 RESID 172 (C): C 174.424 174.424 174.696 -0.272 RESID 172 (C): CA 57.810 57.810 57.992 -0.181 RESID 172 (C): CB 45.571 45.571 25.921 19.650 RESID 172 (C): H 8.221 8.221 7.780 0.441 RESID 173 (N): N 121.019 121.019 118.077 2.942 RESID 173 (N): HA 4.757 4.757 4.931 -0.174 RESID 173 (N): C 174.239 174.239 175.584 -1.345 RESID 173 (N): CA 51.765 51.765 52.901 -1.136 RESID 173 (N): CB 35.401 35.401 38.375 -2.974 RESID 173 (N): H 8.458 8.458 8.162 0.296 RESID 174 (H): N 115.973 115.973 119.000 -3.027 RESID 174 (H): HA 4.312 4.312 4.507 -0.195 RESID 174 (H): C 173.213 173.213 175.270 -2.057 RESID 174 (H): CA 53.844 53.844 56.906 -3.062 RESID 174 (H): CB 29.110 29.110 30.407 -1.297 RESID 174 (H): H 7.170 7.170 7.804 -0.634 N HA C CA CB H RESID 102 (W): 2.957 0.112 -0.052 -0.368 0.452 -0.496 RESID 103 (C): -3.970 0.259 2.043 -5.593 10.127 -0.334 RESID 104 (H): 3.778 -0.745 0.489 3.336 0.511 0.640 RESID 105 (Q): 1.537 0.251 -1.475 -0.819 1.350 -0.281 RESID 106 (C): -1.621 0.356 -3.937 -4.979 10.452 0.414 RESID 107 (T): -2.854 1.127 -1.140 -1.458 1.811 0.339 RESID 108 (G): 2.767 ----- -2.602 0.574 ----- 1.221 RESID 109 (F): 5.002 0.990 1.736 0.226 2.672 1.230 RESID 110 (G): 8.673 ----- -2.640 0.701 ----- 1.778 RESID 111 (G): -1.385 ----- -4.069 -1.144 ----- -0.801 RESID 112 (C): -4.869 0.425 -3.584 -1.128 13.856 0.640 RESID 113 (S): 0.951 0.590 1.158 -1.373 0.463 0.582 RESID 114 (H): 2.995 -0.116 -1.911 0.204 -5.809 3.869 RESID 115 (G): 5.483 ----- -0.805 1.115 ----- 0.740 RESID 116 (S): -1.473 -0.285 -1.245 0.433 -2.068 -0.989 RESID 117 (R): 3.207 -0.738 0.098 0.293 0.058 -0.598 RESID 118 (C): 0.151 0.461 0.198 -5.848 11.259 0.046 RESID 119 (L): -1.967 0.163 0.250 0.473 -0.778 -0.346 RESID 120 (R): -1.631 0.077 -1.336 -0.449 -0.147 -0.022 RESID 121 (D): -0.458 0.048 -0.503 -0.896 -0.429 0.166 RESID 122 (S): -0.042 -0.316 -1.326 2.403 -0.193 -0.099 RESID 123 (T): -10.991 0.008 -0.053 0.796 1.856 0.004 RESID 124 (H): 2.212 0.227 0.220 0.327 1.520 0.872 RESID 125 (C): -3.075 0.445 1.311 -5.637 7.292 0.514 RESID 126 (V): 0.998 0.061 0.856 0.004 -0.345 -0.150 RESID 127 (T): 4.589 0.392 -0.066 0.270 -0.057 0.595 RESID 128 (T): 2.270 0.716 -0.405 -1.190 0.893 0.429 RESID 129 (A): -5.547 0.889 0.695 0.005 1.557 0.136 RESID 130 (T): -2.250 0.242 -0.922 -0.142 -0.442 0.739 RESID 131 (R): -3.465 0.029 0.272 -0.424 -0.170 -0.114 RESID 132 (V): -0.548 -0.159 1.088 1.008 0.258 -0.016 RESID 133 (L): -4.201 -0.075 0.271 -0.512 -0.482 -0.063 RESID 134 (S): -6.092 -0.265 -0.468 0.904 -1.510 -0.409 RESID 135 (N): -3.997 0.162 -0.565 -2.192 0.073 -0.548 RESID 136 (T): -0.757 -0.008 0.557 -0.173 -0.528 0.273 RESID 137 (E): -1.215 -0.131 -0.194 -0.257 -2.035 0.546 RESID 138 (D): -3.832 -0.123 -0.730 -0.882 -1.432 -0.655 RESID 139 (L): 4.140 -0.079 ----- 0.454 0.578 0.520 RESID 140 (P): ----- 0.195 -0.418 -0.491 -1.022 ----- RESID 141 (L): 2.928 -0.452 0.959 0.832 -2.190 0.692 RESID 142 (V): 4.558 0.499 -1.247 -0.549 0.898 0.473 RESID 143 (T): -4.060 0.162 -1.142 -1.139 -0.531 0.155 RESID 144 (K): 0.214 0.229 -0.268 -0.266 -0.303 0.732 RESID 145 (M): 1.105 0.061 1.132 0.152 0.195 -0.376 RESID 146 (C): 1.848 -0.005 0.865 -1.230 15.464 0.117 RESID 147 (H): 1.785 -0.113 -1.460 1.772 0.433 0.525 RESID 148 (I): 3.738 -0.023 ----- 1.049 -0.111 0.249 RESID 149 (G): 7.900 ----- -1.278 -1.260 ----- 0.942 RESID 150 (C): -4.260 -0.177 ----- -5.670 10.922 -0.307 RESID 151 (P): ----- -0.019 ----- 0.035 1.777 ----- RESID 152 (D): -4.525 0.208 0.577 -2.928 1.246 -0.546 RESID 153 (I): -4.493 -0.540 ----- 7.582 -2.184 0.271 RESID 154 (P): ----- -0.139 0.458 0.574 -0.798 ----- RESID 155 (S): -2.165 0.034 -0.413 -0.155 0.135 -0.372 RESID 156 (L): -0.175 0.170 1.274 -0.254 -0.116 0.457 RESID 157 (G): 0.328 ----- 0.876 1.612 ----- 0.362 RESID 158 (L): -4.259 0.190 -0.710 -2.068 0.664 -0.106 RESID 159 (G): -0.325 ----- ----- -2.213 ----- -0.414 RESID 160 (P): ----- 0.056 1.435 0.518 -0.356 ----- RESID 161 (Y): 5.644 0.676 ----- -1.133 2.014 1.127 RESID 162 (V): ----- 0.623 ----- -2.702 5.994 ----- RESID 163 (S): -5.663 0.064 -0.214 -1.331 0.316 0.571 RESID 164 (I): -1.348 -0.292 ----- 0.500 1.472 -0.098 RESID 165 (A): -0.582 0.070 0.586 -0.170 1.194 0.359 RESID 166 (C): -1.792 -0.055 -2.999 -3.955 21.114 0.524 RESID 167 (C): -3.866 0.223 0.066 -2.510 14.767 0.336 RESID 168 (Q): -0.372 0.374 -0.489 0.519 4.018 0.415 RESID 169 (T): -2.366 0.255 -0.275 0.157 0.171 0.063 RESID 170 (S): -2.228 0.556 0.237 2.069 -0.235 0.331 RESID 171 (L): -2.235 -0.257 -1.080 0.436 -2.247 0.959 RESID 172 (C): -0.242 0.167 -0.272 -0.181 19.650 0.441 RESID 173 (N): 2.942 -0.174 -1.345 -1.136 -2.974 0.296 RESID 174 (H): -3.027 -0.195 -2.057 -3.062 -1.297 -0.634 DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 69 Average Difference: 0.300 +/- 3.759 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 81 Average Difference: -0.101 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 65 Average Difference: 0.418 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 2.110 ppm Count: 74 Average Difference: 0.512 +/- 2.061 ppm DATA CS_STAT_INFO CB RMS: 5.673 ppm Count: 67 Average Difference: -2.068 +/- 5.322 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 69 Average Difference: -0.264 +/- 0.691 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 117.208 6.335 RESID 101 (I): HA 4.608 4.608 4.769 -0.161 RESID 101 (I): C 172.659 172.659 174.527 -1.868 RESID 101 (I): CA 60.654 60.654 60.658 -0.004 RESID 101 (I): CB 41.301 41.301 39.857 1.444 RESID 101 (I): H 8.681 8.681 7.530 1.151 RESID 102 (W): N 123.817 123.817 121.060 2.757 RESID 102 (W): HA 5.098 5.098 4.810 0.288 RESID 102 (W): C 175.757 175.757 175.792 -0.035 RESID 102 (W): CA 55.779 55.779 56.289 -0.510 RESID 102 (W): CB 30.206 30.206 29.749 0.457 RESID 102 (W): H 8.008 8.008 8.538 -0.530 RESID 103 (C): N 116.424 116.424 120.363 -3.939 RESID 103 (C): HA 5.095 5.095 4.825 0.270 RESID 103 (C): C 175.070 175.070 173.070 2.000 RESID 103 (C): CA 52.011 52.011 57.644 -5.633 RESID 103 (C): CB 41.944 41.944 32.093 9.851 RESID 103 (C): H 8.481 8.481 8.833 -0.352 RESID 104 (H): N 123.159 123.159 120.063 3.096 RESID 104 (H): HA 4.596 4.596 5.070 -0.474 RESID 104 (H): C 176.075 176.075 175.512 0.563 RESID 104 (H): CA 58.733 58.733 55.366 3.367 RESID 104 (H): CB 30.984 30.984 29.210 1.774 RESID 104 (H): H 9.364 9.364 8.664 0.700 RESID 105 (Q): N 123.570 123.570 123.283 0.287 RESID 105 (Q): HA 4.978 4.978 4.691 0.287 RESID 105 (Q): C 173.623 173.623 175.461 -1.838 RESID 105 (Q): CA 54.369 54.369 55.458 -1.089 RESID 105 (Q): CB 30.782 30.782 28.767 2.014 RESID 105 (Q): H 8.108 8.108 7.786 0.322 RESID 106 (C): N 118.604 118.604 118.946 -0.342 RESID 106 (C): HA 4.951 4.951 4.585 0.366 RESID 106 (C): C 171.120 171.120 175.982 -4.862 RESID 106 (C): CA 53.907 53.907 58.803 -4.896 RESID 106 (C): CB 40.639 40.639 28.893 11.746 RESID 106 (C): H 8.458 8.458 8.208 0.250 RESID 107 (T): N 113.541 113.541 116.954 -3.413 RESID 107 (T): HA 5.500 5.500 4.218 1.282 RESID 107 (T): C 173.592 173.592 174.982 -1.390 RESID 107 (T): CA 60.161 60.161 66.647 -6.486 RESID 107 (T): CB 71.879 71.879 69.552 2.327 RESID 107 (T): H 8.400 8.400 8.772 -0.372 RESID 108 (G): N 110.549 110.549 106.074 4.475 RESID 108 (G): C 171.694 171.694 173.924 -2.230 RESID 108 (G): CA 45.448 45.448 45.024 0.424 RESID 108 (G): H 8.817 8.817 8.030 0.787 RESID 109 (F): N 120.830 120.830 120.186 0.644 RESID 109 (F): HA 5.124 5.124 4.110 1.014 RESID 109 (F): C 177.225 177.225 176.267 0.958 RESID 109 (F): CA 58.438 58.438 59.410 -0.972 RESID 109 (F): CB 38.408 38.408 37.614 0.794 RESID 109 (F): H 8.924 8.924 8.514 0.410 RESID 110 (G): N 113.069 113.069 103.859 9.210 RESID 110 (G): C 172.546 172.546 174.679 -2.133 RESID 110 (G): CA 45.708 45.708 45.099 0.609 RESID 110 (G): H 9.442 9.442 8.170 1.272 RESID 111 (G): N 106.335 106.335 108.607 -2.272 RESID 111 (G): C 171.664 171.664 174.134 -2.470 RESID 111 (G): CA 44.256 44.256 44.963 -0.707 RESID 111 (G): H 7.095 7.095 7.582 -0.487 RESID 112 (C): N 111.804 111.804 120.405 -8.601 RESID 112 (C): HA 4.756 4.756 4.330 0.426 RESID 112 (C): C 171.027 171.027 173.723 -2.696 RESID 112 (C): CA 56.123 56.123 60.247 -4.124 RESID 112 (C): CB 41.790 41.790 27.897 13.893 RESID 112 (C): H 8.477 8.477 7.861 0.616 RESID 113 (S): N 116.083 116.083 119.027 -2.944 RESID 113 (S): HA 4.603 4.603 4.342 0.261 RESID 113 (S): C 174.536 174.536 172.680 1.856 RESID 113 (S): CA 56.493 56.493 57.509 -1.016 RESID 113 (S): CB 65.160 65.160 65.346 -0.186 RESID 113 (S): H 8.693 8.693 8.355 0.338 RESID 114 (H): N 126.668 126.668 122.227 4.441 RESID 114 (H): HA 4.568 4.568 4.703 -0.135 RESID 114 (H): C 172.515 172.515 174.793 -2.278 RESID 114 (H): CA 56.887 56.887 56.623 0.264 RESID 114 (H): CB 27.276 27.276 32.800 -5.524 RESID 114 (H): H 11.587 11.587 8.186 3.401 RESID 115 (G): N 119.128 119.128 112.775 6.353 RESID 115 (G): C 173.018 173.018 174.311 -1.293 RESID 115 (G): CA 46.457 46.457 45.682 0.775 RESID 115 (G): H 9.361 9.361 8.881 0.480 RESID 116 (S): N 118.656 118.656 120.905 -2.249 RESID 116 (S): HA 4.451 4.451 4.786 -0.335 RESID 116 (S): C 171.848 171.848 173.865 -2.017 RESID 116 (S): CA 57.256 57.256 56.959 0.297 RESID 116 (S): CB 64.697 64.697 66.368 -1.671 RESID 116 (S): H 8.151 8.151 8.976 -0.825 RESID 117 (R): N 124.682 124.682 121.615 3.067 RESID 117 (R): HA 2.954 2.954 3.547 -0.593 RESID 117 (R): C 176.671 176.671 175.086 1.585 RESID 117 (R): CA 56.755 56.755 55.709 1.046 RESID 117 (R): CB 30.117 30.117 29.457 0.660 RESID 117 (R): H 7.629 7.629 8.006 -0.377 RESID 118 (C): N 122.932 122.932 119.680 3.252 RESID 118 (C): HA 4.874 4.874 4.501 0.373 RESID 118 (C): C 174.577 174.577 173.436 1.141 RESID 118 (C): CA 52.996 52.996 57.871 -4.875 RESID 118 (C): CB 39.297 39.297 28.875 10.422 RESID 118 (C): H 7.852 7.852 7.742 0.110 RESID 119 (L): N 120.027 120.027 120.422 -0.395 RESID 119 (L): HA 4.301 4.301 4.422 -0.121 RESID 119 (L): C 178.394 178.394 178.783 -0.389 RESID 119 (L): CA 55.216 55.216 54.377 0.839 RESID 119 (L): CB 41.691 41.691 42.541 -0.850 RESID 119 (L): H 7.980 7.980 8.185 -0.205 RESID 120 (R): N 120.159 120.159 122.315 -2.156 RESID 120 (R): HA 4.038 4.038 3.885 0.153 RESID 120 (R): C 175.624 175.624 176.733 -1.109 RESID 120 (R): CA 58.416 58.416 59.231 -0.815 RESID 120 (R): CB 29.988 29.988 30.078 -0.090 RESID 120 (R): H 8.523 8.523 8.789 -0.266 RESID 121 (D): N 115.199 115.199 117.587 -2.388 RESID 121 (D): HA 4.530 4.530 4.441 0.089 RESID 121 (D): C 175.593 175.593 175.915 -0.322 RESID 121 (D): CA 54.424 54.424 56.001 -1.577 RESID 121 (D): CB 40.034 40.034 40.819 -0.785 RESID 121 (D): H 8.252 8.252 8.323 -0.071 RESID 122 (S): N 114.383 114.383 114.655 -0.272 RESID 122 (S): HA 4.124 4.124 4.208 -0.084 RESID 122 (S): C 173.264 173.264 173.410 -0.146 RESID 122 (S): CA 60.703 60.703 59.075 1.628 RESID 122 (S): CB 62.879 62.879 63.236 -0.357 RESID 122 (S): H 7.612 7.612 7.917 -0.305 RESID 123 (T): N 111.852 111.852 119.354 -7.502 RESID 123 (T): HA 4.519 4.519 4.508 0.011 RESID 123 (T): C 173.356 173.356 173.429 -0.073 RESID 123 (T): CA 61.888 61.888 60.538 1.350 RESID 123 (T): CB 70.830 70.830 69.412 1.418 RESID 123 (T): H 8.413 8.413 8.168 0.245 RESID 124 (H): N 120.615 120.615 117.492 3.123 RESID 124 (H): HA 5.156 5.156 4.849 0.307 RESID 124 (H): C 174.177 174.177 173.721 0.456 RESID 124 (H): CA 56.000 56.000 54.661 1.339 RESID 124 (H): CB 34.744 34.744 34.175 0.569 RESID 124 (H): H 8.630 8.630 7.564 1.066 RESID 125 (C): N 115.755 115.755 117.292 -1.537 RESID 125 (C): HA 5.716 5.716 5.287 0.429 RESID 125 (C): C 174.906 174.906 173.506 1.400 RESID 125 (C): CA 52.172 52.172 57.819 -5.647 RESID 125 (C): CB 36.484 36.484 29.878 6.606 RESID 125 (C): H 9.102 9.102 8.542 0.560 RESID 126 (V): N 121.353 121.353 119.361 1.992 RESID 126 (V): HA 5.199 5.199 4.437 0.762 RESID 126 (V): C 176.004 176.004 174.635 1.369 RESID 126 (V): CA 60.555 60.555 61.476 -0.921 RESID 126 (V): CB 35.605 35.605 36.277 -0.672 RESID 126 (V): H 9.077 9.077 9.219 -0.142 RESID 127 (T): N 125.497 125.497 122.709 2.788 RESID 127 (T): HA 5.192 5.192 4.782 0.410 RESID 127 (T): C 173.510 173.510 173.627 -0.117 RESID 127 (T): CA 61.909 61.909 61.559 0.351 RESID 127 (T): CB 71.018 71.018 69.066 1.952 RESID 127 (T): H 9.031 9.031 8.827 0.204 RESID 128 (T): N 121.196 121.196 117.780 3.416 RESID 128 (T): HA 5.500 5.500 4.847 0.653 RESID 128 (T): C 172.228 172.228 172.626 -0.398 RESID 128 (T): CA 59.004 59.004 59.884 -0.880 RESID 128 (T): CB 70.306 70.306 70.858 -0.552 RESID 128 (T): H 9.625 9.625 8.299 1.326 RESID 129 (A): N 124.169 124.169 125.146 -0.977 RESID 129 (A): HA 5.500 5.500 5.215 0.285 RESID 129 (A): C 176.424 176.424 175.524 0.900 RESID 129 (A): CA 50.495 50.495 51.495 -1.000 RESID 129 (A): CB 21.348 21.348 21.685 -0.337 RESID 129 (A): H 8.539 8.539 8.283 0.256 RESID 130 (T): N 116.687 116.687 114.569 2.118 RESID 130 (T): HA 4.890 4.890 4.787 0.103 RESID 130 (T): C 172.854 172.854 172.619 0.235 RESID 130 (T): CA 60.678 60.678 60.349 0.329 RESID 130 (T): CB 70.352 70.352 72.257 -1.905 RESID 130 (T): H 8.636 8.636 8.867 -0.231 RESID 131 (R): N 124.260 124.260 123.015 1.245 RESID 131 (R): HA 4.650 4.650 4.580 0.070 RESID 131 (R): C 175.603 175.603 174.500 1.103 RESID 131 (R): CA 55.458 55.458 55.712 -0.255 RESID 131 (R): CB 30.755 30.755 31.676 -0.921 RESID 131 (R): H 8.540 8.540 8.322 0.218 RESID 132 (V): N 121.349 121.349 123.692 -2.343 RESID 132 (V): HA 4.232 4.232 4.258 -0.026 RESID 132 (V): C 175.727 175.727 175.319 0.408 RESID 132 (V): CA 61.835 61.835 62.912 -1.077 RESID 132 (V): CB 32.636 32.636 32.649 -0.013 RESID 132 (V): H 8.430 8.430 8.640 -0.210 RESID 133 (L): N 124.364 124.364 122.390 1.974 RESID 133 (L): HA 4.452 4.452 4.613 -0.161 RESID 133 (L): C 176.753 176.753 176.456 0.297 RESID 133 (L): CA 54.748 54.748 54.707 0.041 RESID 133 (L): CB 41.873 41.873 44.011 -2.138 RESID 133 (L): H 8.246 8.246 7.588 0.658 RESID 134 (S): N 114.791 114.791 118.764 -3.973 RESID 134 (S): HA 4.490 4.490 4.497 -0.007 RESID 134 (S): C 173.900 173.900 174.851 -0.951 RESID 134 (S): CA 57.970 57.970 58.766 -0.796 RESID 134 (S): CB 63.375 63.375 63.494 -0.119 RESID 134 (S): H 8.078 8.078 8.649 -0.571 RESID 135 (N): N 119.634 119.634 117.775 1.859 RESID 135 (N): HA 4.777 4.777 4.718 0.059 RESID 135 (N): C 175.337 175.337 176.278 -0.941 RESID 135 (N): CA 53.070 53.070 53.972 -0.902 RESID 135 (N): CB 38.346 38.346 38.514 -0.168 RESID 135 (N): H 8.287 8.287 8.319 -0.032 RESID 136 (T): N 112.097 112.097 111.627 0.470 RESID 136 (T): HA 4.311 4.311 4.418 -0.107 RESID 136 (T): C 174.280 174.280 174.286 -0.006 RESID 136 (T): CA 62.131 62.131 62.986 -0.855 RESID 136 (T): CB 69.106 69.106 69.567 -0.461 RESID 136 (T): H 8.085 8.085 7.822 0.263 RESID 137 (E): N 120.207 120.207 120.190 0.017 RESID 137 (E): HA 4.364 4.364 4.575 -0.211 RESID 137 (E): C 175.296 175.296 175.162 0.134 RESID 137 (E): CA 55.754 55.754 55.483 0.271 RESID 137 (E): CB 29.189 29.189 32.222 -3.033 RESID 137 (E): H 8.035 8.035 7.849 0.186 RESID 138 (D): N 119.742 119.742 120.632 -0.890 RESID 138 (D): HA 4.605 4.605 4.511 0.094 RESID 138 (D): C 174.978 174.978 176.671 -1.693 RESID 138 (D): CA 53.880 53.880 56.205 -2.325 RESID 138 (D): CB 40.235 40.235 41.264 -1.030 RESID 138 (D): H 8.097 8.097 8.700 -0.603 RESID 139 (L): N 121.008 121.008 117.761 3.247 RESID 139 (L): HA 4.777 4.777 4.797 -0.020 RESID 139 (L): CA 52.011 52.011 52.013 -0.002 RESID 139 (L): CB 42.693 42.693 41.628 1.065 RESID 139 (L): H 8.021 8.021 7.532 0.489 RESID 140 (P): HA 4.634 4.634 4.389 0.245 RESID 140 (P): C 175.419 175.419 175.941 -0.522 RESID 140 (P): CA 62.063 62.063 62.382 -0.319 RESID 140 (P): CB 31.890 31.890 32.540 -0.650 RESID 141 (L): N 123.715 123.715 122.622 1.093 RESID 141 (L): HA 4.176 4.176 4.359 -0.183 RESID 141 (L): C 175.870 175.870 175.624 0.246 RESID 141 (L): CA 55.190 55.190 54.390 0.800 RESID 141 (L): CB 41.678 41.678 43.123 -1.445 RESID 141 (L): H 8.569 8.569 8.146 0.423 RESID 142 (V): N 131.573 131.573 121.761 9.812 RESID 142 (V): HA 5.150 5.150 4.673 0.477 RESID 142 (V): C 174.198 174.198 175.352 -1.154 RESID 142 (V): CA 60.583 60.583 60.676 -0.093 RESID 142 (V): CB 33.230 33.230 35.461 -2.231 RESID 142 (V): H 9.005 9.005 8.178 0.827 RESID 143 (T): N 121.430 121.430 119.230 2.200 RESID 143 (T): HA 4.967 4.967 4.940 0.027 RESID 143 (T): C 172.546 172.546 172.902 -0.356 RESID 143 (T): CA 61.343 61.343 61.993 -0.651 RESID 143 (T): CB 69.917 69.917 70.600 -0.683 RESID 143 (T): H 8.744 8.744 8.856 -0.112 RESID 144 (K): N 126.310 126.310 128.037 -1.727 RESID 144 (K): HA 5.589 5.589 5.460 0.129 RESID 144 (K): C 175.839 175.839 175.936 -0.097 RESID 144 (K): CA 54.667 54.667 54.971 -0.304 RESID 144 (K): CB 35.577 35.577 35.255 0.322 RESID 144 (K): H 9.397 9.397 8.236 1.161 RESID 145 (M): N 117.942 117.942 119.566 -1.624 RESID 145 (M): HA 5.058 5.058 4.974 0.084 RESID 145 (M): C 174.454 174.454 173.415 1.039 RESID 145 (M): CA 54.843 54.843 53.679 1.164 RESID 145 (M): CB 35.827 35.827 35.402 0.425 RESID 145 (M): H 8.729 8.729 8.674 0.055 RESID 146 (C): N 119.031 119.031 118.924 0.107 RESID 146 (C): HA 5.508 5.508 5.451 0.057 RESID 146 (C): C 175.029 175.029 174.721 0.308 RESID 146 (C): CA 56.669 56.669 57.631 -0.962 RESID 146 (C): CB 46.298 46.298 30.184 16.114 RESID 146 (C): H 8.642 8.642 8.466 0.176 RESID 147 (H): N 120.858 120.858 119.303 1.555 RESID 147 (H): HA 4.643 4.643 4.772 -0.129 RESID 147 (H): C 173.223 173.223 174.408 -1.185 RESID 147 (H): CA 57.601 57.601 55.957 1.644 RESID 147 (H): CB 33.820 33.820 33.900 -0.080 RESID 147 (H): H 9.423 9.423 8.822 0.601 RESID 148 (I): N 125.370 125.370 122.310 3.060 RESID 148 (I): HA 4.370 4.370 4.096 0.274 RESID 148 (I): CA 62.538 62.538 61.338 1.200 RESID 148 (I): CB 36.096 36.096 35.964 0.132 RESID 148 (I): H 8.374 8.374 8.154 0.220 RESID 149 (G): N 118.093 118.093 111.616 6.477 RESID 149 (G): C 170.853 170.853 172.343 -1.490 RESID 149 (G): CA 43.541 43.541 45.068 -1.527 RESID 149 (G): H 8.367 8.367 7.983 0.384 RESID 150 (C): N 118.529 118.529 121.003 -2.474 RESID 150 (C): HA 4.818 4.818 4.880 -0.062 RESID 150 (C): CA 50.265 50.265 56.799 -6.534 RESID 150 (C): CB 38.752 38.752 25.947 12.805 RESID 150 (C): H 8.187 8.187 8.623 -0.436 RESID 151 (P): HA 4.344 4.344 4.560 -0.216 RESID 151 (P): CA 62.428 62.428 62.819 -0.390 RESID 151 (P): CB 31.672 31.672 32.576 -0.904 RESID 152 (D): N 117.148 117.148 118.781 -1.633 RESID 152 (D): HA 4.640 4.640 4.730 -0.090 RESID 152 (D): C 175.624 175.624 175.276 0.348 RESID 152 (D): CA 51.410 51.410 53.822 -2.412 RESID 152 (D): CB 41.691 41.691 40.840 0.851 RESID 152 (D): H 7.668 7.668 8.489 -0.821 RESID 153 (I): N 119.719 119.719 123.170 -3.451 RESID 153 (I): HA 3.913 3.913 4.518 -0.605 RESID 153 (I): CA 64.996 64.996 58.635 6.361 RESID 153 (I): CB 35.994 35.994 39.069 -3.075 RESID 153 (I): H 8.327 8.327 8.427 -0.100 RESID 154 (P): HA 4.364 4.364 4.384 -0.020 RESID 154 (P): C 178.333 178.333 177.784 0.549 RESID 154 (P): CA 65.003 65.003 64.386 0.617 RESID 154 (P): CB 30.777 30.777 31.574 -0.797 RESID 155 (S): N 112.667 112.667 114.623 -1.956 RESID 155 (S): HA 4.303 4.303 4.183 0.120 RESID 155 (S): C 175.450 175.450 175.518 -0.068 RESID 155 (S): CA 60.312 60.312 60.241 0.071 RESID 155 (S): CB 62.816 62.816 62.686 0.130 RESID 155 (S): H 7.883 7.883 8.082 -0.199 RESID 156 (L): N 120.903 120.903 120.337 0.566 RESID 156 (L): HA 4.305 4.305 4.148 0.157 RESID 156 (L): C 177.974 177.974 176.771 1.203 RESID 156 (L): CA 55.516 55.516 56.554 -1.038 RESID 156 (L): CB 42.080 42.080 42.462 -0.382 RESID 156 (L): H 7.770 7.770 7.386 0.384 RESID 157 (G): N 105.004 105.004 106.008 -1.004 RESID 157 (G): C 174.321 174.321 174.416 -0.095 RESID 157 (G): CA 46.187 46.187 44.737 1.450 RESID 157 (G): H 7.666 7.666 7.399 0.267 RESID 158 (L): N 119.534 119.534 120.883 -1.349 RESID 158 (L): HA 4.532 4.532 4.295 0.237 RESID 158 (L): C 176.712 176.712 177.518 -0.806 RESID 158 (L): CA 53.760 53.760 55.442 -1.682 RESID 158 (L): CB 42.761 42.761 41.695 1.066 RESID 158 (L): H 8.203 8.203 8.150 0.053 RESID 159 (G): N 108.700 108.700 104.752 3.948 RESID 159 (G): CA 44.416 44.416 45.537 -1.121 RESID 159 (G): H 8.055 8.055 7.221 0.834 RESID 160 (P): HA 4.376 4.376 4.457 -0.081 RESID 160 (P): C 177.112 177.112 176.479 0.633 RESID 160 (P): CA 63.311 63.311 63.739 -0.428 RESID 160 (P): CB 31.562 31.562 31.962 -0.400 RESID 161 (Y): N 119.287 119.287 117.599 1.688 RESID 161 (Y): HA 4.818 4.818 4.888 -0.070 RESID 161 (Y): CA 56.419 56.419 56.275 0.144 RESID 161 (Y): CB 36.961 36.961 39.598 -2.637 RESID 161 (Y): H 8.130 8.130 7.530 0.600 RESID 162 (V): HA 4.733 4.733 4.334 0.399 RESID 162 (V): CA 60.346 60.346 61.778 -1.432 RESID 162 (V): CB 38.408 38.408 34.744 3.664 RESID 163 (S): N 119.428 119.428 124.299 -4.871 RESID 163 (S): HA 4.788 4.788 4.891 -0.103 RESID 163 (S): C 173.141 173.141 173.444 -0.303 RESID 163 (S): CA 56.672 56.672 57.655 -0.983 RESID 163 (S): CB 64.650 64.650 63.809 0.841 RESID 163 (S): H 8.641 8.641 8.690 -0.049 RESID 164 (I): N 123.448 123.448 124.465 -1.017 RESID 164 (I): HA 4.746 4.746 4.400 0.346 RESID 164 (I): CA 60.629 60.629 60.663 -0.035 RESID 164 (I): CB 41.311 41.311 41.643 -0.332 RESID 164 (I): H 8.496 8.496 8.537 -0.041 RESID 165 (A): N 129.783 129.783 129.683 0.100 RESID 165 (A): HA 4.870 4.870 4.786 0.084 RESID 165 (A): C 176.219 176.219 176.091 0.128 RESID 165 (A): CA 50.780 50.780 51.409 -0.629 RESID 165 (A): CB 21.348 21.348 20.318 1.030 RESID 165 (A): H 8.941 8.941 8.374 0.567 RESID 166 (C): N 119.842 119.842 120.590 -0.748 RESID 166 (C): HA 5.552 5.552 5.291 0.261 RESID 166 (C): C 172.289 172.289 174.851 -2.562 RESID 166 (C): CA 53.119 53.119 57.432 -4.313 RESID 166 (C): CB 48.826 48.826 29.512 19.314 RESID 166 (C): H 9.049 9.049 8.486 0.563 RESID 167 (C): N 118.569 118.569 117.731 0.838 RESID 167 (C): HA 5.236 5.236 4.802 0.434 RESID 167 (C): C 173.562 173.562 173.011 0.551 RESID 167 (C): CA 55.141 55.141 58.352 -3.211 RESID 167 (C): CB 45.463 45.463 29.750 15.713 RESID 167 (C): H 9.297 9.297 8.900 0.397 RESID 168 (Q): N 118.916 118.916 119.424 -0.508 RESID 168 (Q): HA 4.830 4.830 4.324 0.506 RESID 168 (Q): C 174.362 174.362 174.622 -0.260 RESID 168 (Q): CA 55.985 55.985 55.503 0.482 RESID 168 (Q): CB 31.688 31.688 27.370 4.318 RESID 168 (Q): H 9.105 9.105 8.559 0.546 RESID 169 (T): N 110.926 110.926 112.225 -1.299 RESID 169 (T): HA 4.813 4.813 4.627 0.186 RESID 169 (T): C 173.859 173.859 173.930 -0.071 RESID 169 (T): CA 60.038 60.038 60.225 -0.187 RESID 169 (T): CB 71.377 71.377 71.821 -0.444 RESID 169 (T): H 7.540 7.540 7.452 0.088 RESID 170 (S): N 117.386 117.386 119.355 -1.969 RESID 170 (S): HA 4.850 4.850 4.387 0.463 RESID 170 (S): C 175.757 175.757 175.559 0.198 RESID 170 (S): CA 60.987 60.987 58.729 2.258 RESID 170 (S): CB 63.104 63.104 63.538 -0.433 RESID 170 (S): H 8.814 8.814 8.495 0.319 RESID 171 (L): N 116.724 116.724 118.641 -1.917 RESID 171 (L): HA 3.660 3.660 3.789 -0.129 RESID 171 (L): C 176.055 176.055 177.242 -1.187 RESID 171 (L): CA 56.025 56.025 55.520 0.505 RESID 171 (L): CB 37.288 37.288 39.075 -1.787 RESID 171 (L): H 9.570 9.570 8.564 1.006 RESID 172 (C): N 113.842 113.842 113.191 0.651 RESID 172 (C): HA 4.614 4.614 4.787 -0.173 RESID 172 (C): C 174.424 174.424 175.090 -0.666 RESID 172 (C): CA 57.810 57.810 57.697 0.113 RESID 172 (C): CB 45.571 45.571 26.232 19.339 RESID 172 (C): H 8.221 8.221 7.821 0.400 RESID 173 (N): N 121.019 121.019 117.421 3.598 RESID 173 (N): HA 4.757 4.757 4.889 -0.132 RESID 173 (N): C 174.239 174.239 175.397 -1.158 RESID 173 (N): CA 51.765 51.765 53.302 -1.537 RESID 173 (N): CB 35.401 35.401 38.950 -3.549 RESID 173 (N): H 8.458 8.458 8.222 0.236 RESID 174 (H): N 115.973 115.973 119.791 -3.818 RESID 174 (H): HA 4.312 4.312 4.502 -0.190 RESID 174 (H): C 173.213 173.213 174.892 -1.679 RESID 174 (H): CA 53.844 53.844 55.779 -1.935 RESID 174 (H): CB 29.110 29.110 30.266 -1.156 RESID 174 (H): H 7.170 7.170 7.950 -0.780 N HA C CA CB H RESID 102 (W): 2.757 0.288 -0.035 -0.510 0.457 -0.530 RESID 103 (C): -3.939 0.270 2.000 -5.633 9.851 -0.352 RESID 104 (H): 3.096 -0.474 0.563 3.367 1.774 0.700 RESID 105 (Q): 0.287 0.287 -1.838 -1.089 2.014 0.322 RESID 106 (C): -0.342 0.366 -4.862 -4.896 11.746 0.250 RESID 107 (T): -3.413 1.282 -1.390 -6.486 2.327 -0.372 RESID 108 (G): 4.475 ----- -2.230 0.424 ----- 0.787 RESID 109 (F): 0.644 1.014 0.958 -0.972 0.794 0.410 RESID 110 (G): 9.210 ----- -2.133 0.609 ----- 1.272 RESID 111 (G): -2.272 ----- -2.470 -0.707 ----- -0.487 RESID 112 (C): -8.601 0.426 -2.696 -4.124 13.893 0.616 RESID 113 (S): -2.944 0.261 1.856 -1.016 -0.186 0.338 RESID 114 (H): 4.441 -0.135 -2.278 0.264 -5.524 3.401 RESID 115 (G): 6.353 ----- -1.293 0.775 ----- 0.480 RESID 116 (S): -2.249 -0.335 -2.017 0.297 -1.671 -0.825 RESID 117 (R): 3.067 -0.593 1.585 1.046 0.660 -0.377 RESID 118 (C): 3.252 0.373 1.141 -4.875 10.422 0.110 RESID 119 (L): -0.395 -0.121 -0.389 0.839 -0.850 -0.205 RESID 120 (R): -2.156 0.153 -1.109 -0.815 -0.090 -0.266 RESID 121 (D): -2.388 0.089 -0.322 -1.577 -0.785 -0.071 RESID 122 (S): -0.272 -0.084 -0.146 1.628 -0.357 -0.305 RESID 123 (T): -7.502 0.011 -0.073 1.350 1.418 0.245 RESID 124 (H): 3.123 0.307 0.456 1.339 0.569 1.066 RESID 125 (C): -1.537 0.429 1.400 -5.647 6.606 0.560 RESID 126 (V): 1.992 0.762 1.369 -0.921 -0.672 -0.142 RESID 127 (T): 2.788 0.410 -0.117 0.351 1.952 0.204 RESID 128 (T): 3.416 0.653 -0.398 -0.880 -0.552 1.326 RESID 129 (A): -0.977 0.285 0.900 -1.000 -0.337 0.256 RESID 130 (T): 2.118 0.103 0.235 0.329 -1.905 -0.231 RESID 131 (R): 1.245 0.070 1.103 -0.255 -0.921 0.218 RESID 132 (V): -2.343 -0.026 0.408 -1.077 -0.013 -0.210 RESID 133 (L): 1.974 -0.161 0.297 0.041 -2.138 0.658 RESID 134 (S): -3.973 -0.007 -0.951 -0.796 -0.119 -0.571 RESID 135 (N): 1.859 0.059 -0.941 -0.902 -0.168 -0.032 RESID 136 (T): 0.470 -0.107 -0.006 -0.855 -0.461 0.263 RESID 137 (E): 0.017 -0.211 0.134 0.271 -3.033 0.186 RESID 138 (D): -0.890 0.094 -1.693 -2.325 -1.030 -0.603 RESID 139 (L): 3.247 -0.020 ----- -0.002 1.065 0.489 RESID 140 (P): ----- 0.245 -0.522 -0.319 -0.650 ----- RESID 141 (L): 1.093 -0.183 0.246 0.800 -1.445 0.423 RESID 142 (V): 9.812 0.477 -1.154 -0.093 -2.231 0.827 RESID 143 (T): 2.200 0.027 -0.356 -0.651 -0.683 -0.112 RESID 144 (K): -1.727 0.129 -0.097 -0.304 0.322 1.161 RESID 145 (M): -1.624 0.084 1.039 1.164 0.425 0.055 RESID 146 (C): 0.107 0.057 0.308 -0.962 16.114 0.176 RESID 147 (H): 1.555 -0.129 -1.185 1.644 -0.080 0.601 RESID 148 (I): 3.060 0.274 ----- 1.200 0.132 0.220 RESID 149 (G): 6.477 ----- -1.490 -1.527 ----- 0.384 RESID 150 (C): -2.474 -0.062 ----- -6.534 12.805 -0.436 RESID 151 (P): ----- -0.216 ----- -0.390 -0.904 ----- RESID 152 (D): -1.633 -0.090 0.348 -2.412 0.851 -0.821 RESID 153 (I): -3.451 -0.605 ----- 6.361 -3.075 -0.100 RESID 154 (P): ----- -0.020 0.549 0.617 -0.797 ----- RESID 155 (S): -1.956 0.120 -0.068 0.071 0.130 -0.199 RESID 156 (L): 0.566 0.157 1.203 -1.038 -0.382 0.384 RESID 157 (G): -1.004 ----- -0.095 1.450 ----- 0.267 RESID 158 (L): -1.349 0.237 -0.806 -1.682 1.066 0.053 RESID 159 (G): 3.948 ----- ----- -1.121 ----- 0.834 RESID 160 (P): ----- -0.081 0.633 -0.428 -0.400 ----- RESID 161 (Y): 1.688 -0.070 ----- 0.144 -2.637 0.600 RESID 162 (V): ----- 0.399 ----- -1.432 3.664 ----- RESID 163 (S): -4.871 -0.103 -0.303 -0.983 0.841 -0.049 RESID 164 (I): -1.017 0.346 ----- -0.035 -0.332 -0.041 RESID 165 (A): 0.100 0.084 0.128 -0.629 1.030 0.567 RESID 166 (C): -0.748 0.261 -2.562 -4.313 19.314 0.563 RESID 167 (C): 0.838 0.434 0.551 -3.211 15.713 0.397 RESID 168 (Q): -0.508 0.506 -0.260 0.482 4.318 0.546 RESID 169 (T): -1.299 0.186 -0.071 -0.187 -0.444 0.088 RESID 170 (S): -1.969 0.463 0.198 2.258 -0.433 0.319 RESID 171 (L): -1.917 -0.129 -1.187 0.505 -1.787 1.006 RESID 172 (C): 0.651 -0.173 -0.666 0.113 19.339 0.400 RESID 173 (N): 3.598 -0.132 -1.158 -1.537 -3.549 0.236 RESID 174 (H): -3.818 -0.190 -1.679 -1.935 -1.156 -0.780 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 69 Average Difference: -0.352 +/- 3.376 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 81 Average Difference: -0.082 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.325 ppm Count: 65 Average Difference: 0.389 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 2.209 ppm Count: 74 Average Difference: 0.667 +/- 2.120 ppm DATA CS_STAT_INFO CB RMS: 5.673 ppm Count: 67 Average Difference: -1.810 +/- 5.417 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 69 Average Difference: -0.251 +/- 0.633 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 117.235 6.308 RESID 101 (I): HA 4.608 4.608 4.719 -0.111 RESID 101 (I): C 172.659 172.659 173.891 -1.232 RESID 101 (I): CA 60.654 60.654 59.629 1.025 RESID 101 (I): CB 41.301 41.301 40.386 0.915 RESID 101 (I): H 8.681 8.681 7.721 0.960 RESID 102 (W): N 123.817 123.817 121.883 1.934 RESID 102 (W): HA 5.098 5.098 5.018 0.080 RESID 102 (W): C 175.757 175.757 175.995 -0.238 RESID 102 (W): CA 55.779 55.779 56.447 -0.668 RESID 102 (W): CB 30.206 30.206 29.863 0.343 RESID 102 (W): H 8.008 8.008 8.531 -0.523 RESID 103 (C): N 116.424 116.424 120.153 -3.729 RESID 103 (C): HA 5.095 5.095 4.769 0.326 RESID 103 (C): C 175.070 175.070 173.067 2.003 RESID 103 (C): CA 52.011 52.011 57.172 -5.161 RESID 103 (C): CB 41.944 41.944 31.849 10.095 RESID 103 (C): H 8.481 8.481 8.974 -0.493 RESID 104 (H): N 123.159 123.159 118.958 4.201 RESID 104 (H): HA 4.596 4.596 5.112 -0.516 RESID 104 (H): C 176.075 176.075 175.523 0.552 RESID 104 (H): CA 58.733 58.733 55.432 3.301 RESID 104 (H): CB 30.984 30.984 29.242 1.742 RESID 104 (H): H 9.364 9.364 8.615 0.749 RESID 105 (Q): N 123.570 123.570 123.285 0.285 RESID 105 (Q): HA 4.978 4.978 4.775 0.203 RESID 105 (Q): C 173.623 173.623 175.397 -1.774 RESID 105 (Q): CA 54.369 54.369 55.769 -1.400 RESID 105 (Q): CB 30.782 30.782 28.604 2.178 RESID 105 (Q): H 8.108 8.108 7.868 0.240 RESID 106 (C): N 118.604 118.604 118.296 0.308 RESID 106 (C): HA 4.951 4.951 4.669 0.282 RESID 106 (C): C 171.120 171.120 175.156 -4.036 RESID 106 (C): CA 53.907 53.907 58.852 -4.946 RESID 106 (C): CB 40.639 40.639 29.110 11.530 RESID 106 (C): H 8.458 8.458 7.998 0.460 RESID 107 (T): N 113.541 113.541 117.091 -3.550 RESID 107 (T): HA 5.500 5.500 4.472 1.028 RESID 107 (T): C 173.592 173.592 173.693 -0.101 RESID 107 (T): CA 60.161 60.161 61.400 -1.239 RESID 107 (T): CB 71.879 71.879 70.716 1.163 RESID 107 (T): H 8.400 8.400 8.405 -0.005 RESID 108 (G): N 110.549 110.549 108.535 2.014 RESID 108 (G): C 171.694 171.694 173.203 -1.509 RESID 108 (G): CA 45.448 45.448 44.806 0.642 RESID 108 (G): H 8.817 8.817 8.055 0.762 RESID 109 (F): N 120.830 120.830 125.334 -4.504 RESID 109 (F): HA 5.124 5.124 4.703 0.421 RESID 109 (F): C 177.225 177.225 175.576 1.649 RESID 109 (F): CA 58.438 58.438 57.010 1.429 RESID 109 (F): CB 38.408 38.408 39.521 -1.113 RESID 109 (F): H 8.924 8.924 7.724 1.200 RESID 110 (G): N 113.069 113.069 108.058 5.011 RESID 110 (G): C 172.546 172.546 174.944 -2.398 RESID 110 (G): CA 45.708 45.708 45.351 0.357 RESID 110 (G): H 9.442 9.442 8.080 1.362 RESID 111 (G): N 106.335 106.335 107.754 -1.419 RESID 111 (G): C 171.664 171.664 175.433 -3.769 RESID 111 (G): CA 44.256 44.256 45.263 -1.007 RESID 111 (G): H 7.095 7.095 8.170 -1.075 RESID 112 (C): N 111.804 111.804 116.616 -4.812 RESID 112 (C): HA 4.756 4.756 4.331 0.425 RESID 112 (C): C 171.027 171.027 173.869 -2.842 RESID 112 (C): CA 56.123 56.123 58.226 -2.103 RESID 112 (C): CB 41.790 41.790 27.764 14.026 RESID 112 (C): H 8.477 8.477 8.122 0.355 RESID 113 (S): N 116.083 116.083 117.072 -0.989 RESID 113 (S): HA 4.603 4.603 4.286 0.317 RESID 113 (S): C 174.536 174.536 172.766 1.770 RESID 113 (S): CA 56.493 56.493 57.575 -1.082 RESID 113 (S): CB 65.160 65.160 65.348 -0.188 RESID 113 (S): H 8.693 8.693 8.278 0.415 RESID 114 (H): N 126.668 126.668 119.503 7.165 RESID 114 (H): HA 4.568 4.568 4.674 -0.106 RESID 114 (H): C 172.515 172.515 175.074 -2.559 RESID 114 (H): CA 56.887 56.887 56.373 0.514 RESID 114 (H): CB 27.276 27.276 32.350 -5.074 RESID 114 (H): H 11.587 11.587 8.159 3.428 RESID 115 (G): N 119.128 119.128 113.077 6.051 RESID 115 (G): C 173.018 173.018 174.106 -1.088 RESID 115 (G): CA 46.457 46.457 46.430 0.027 RESID 115 (G): H 9.361 9.361 9.018 0.343 RESID 116 (S): N 118.656 118.656 119.159 -0.503 RESID 116 (S): HA 4.451 4.451 4.964 -0.513 RESID 116 (S): C 171.848 171.848 173.163 -1.315 RESID 116 (S): CA 57.256 57.256 56.908 0.348 RESID 116 (S): CB 64.697 64.697 67.116 -2.419 RESID 116 (S): H 8.151 8.151 8.787 -0.636 RESID 117 (R): N 124.682 124.682 120.240 4.442 RESID 117 (R): HA 2.954 2.954 3.585 -0.631 RESID 117 (R): C 176.671 176.671 175.805 0.866 RESID 117 (R): CA 56.755 56.755 55.539 1.216 RESID 117 (R): CB 30.117 30.117 29.685 0.432 RESID 117 (R): H 7.629 7.629 8.249 -0.620 RESID 118 (C): N 122.932 122.932 122.944 -0.012 RESID 118 (C): HA 4.874 4.874 4.188 0.686 RESID 118 (C): C 174.577 174.577 174.876 -0.299 RESID 118 (C): CA 52.996 52.996 59.582 -6.586 RESID 118 (C): CB 39.297 39.297 27.664 11.633 RESID 118 (C): H 7.852 7.852 7.766 0.086 RESID 119 (L): N 120.027 120.027 122.010 -1.983 RESID 119 (L): HA 4.301 4.301 4.332 -0.031 RESID 119 (L): C 178.394 178.394 177.642 0.752 RESID 119 (L): CA 55.216 55.216 53.759 1.457 RESID 119 (L): CB 41.691 41.691 42.810 -1.119 RESID 119 (L): H 7.980 7.980 8.039 -0.059 RESID 120 (R): N 120.159 120.159 121.685 -1.526 RESID 120 (R): HA 4.038 4.038 3.917 0.121 RESID 120 (R): C 175.624 175.624 176.900 -1.276 RESID 120 (R): CA 58.416 58.416 58.318 0.098 RESID 120 (R): CB 29.988 29.988 30.121 -0.133 RESID 120 (R): H 8.523 8.523 8.496 0.027 RESID 121 (D): N 115.199 115.199 117.502 -2.303 RESID 121 (D): HA 4.530 4.530 4.437 0.093 RESID 121 (D): C 175.593 175.593 176.056 -0.463 RESID 121 (D): CA 54.424 54.424 55.563 -1.139 RESID 121 (D): CB 40.034 40.034 40.815 -0.781 RESID 121 (D): H 8.252 8.252 8.305 -0.053 RESID 122 (S): N 114.383 114.383 114.565 -0.182 RESID 122 (S): HA 4.124 4.124 4.371 -0.247 RESID 122 (S): C 173.264 173.264 174.377 -1.113 RESID 122 (S): CA 60.703 60.703 58.713 1.990 RESID 122 (S): CB 62.879 62.879 63.309 -0.430 RESID 122 (S): H 7.612 7.612 7.774 -0.162 RESID 123 (T): N 111.852 111.852 119.263 -7.411 RESID 123 (T): HA 4.519 4.519 4.483 0.036 RESID 123 (T): C 173.356 173.356 173.529 -0.173 RESID 123 (T): CA 61.888 61.888 61.763 0.125 RESID 123 (T): CB 70.830 70.830 68.834 1.996 RESID 123 (T): H 8.413 8.413 8.041 0.372 RESID 124 (H): N 120.615 120.615 117.883 2.732 RESID 124 (H): HA 5.156 5.156 4.843 0.313 RESID 124 (H): C 174.177 174.177 173.635 0.542 RESID 124 (H): CA 56.000 56.000 55.284 0.716 RESID 124 (H): CB 34.744 34.744 33.226 1.518 RESID 124 (H): H 8.630 8.630 7.509 1.121 RESID 125 (C): N 115.755 115.755 118.454 -2.699 RESID 125 (C): HA 5.716 5.716 5.080 0.636 RESID 125 (C): C 174.906 174.906 173.488 1.418 RESID 125 (C): CA 52.172 52.172 58.338 -6.166 RESID 125 (C): CB 36.484 36.484 29.026 7.458 RESID 125 (C): H 9.102 9.102 8.650 0.452 RESID 126 (V): N 121.353 121.353 121.000 0.353 RESID 126 (V): HA 5.199 5.199 4.778 0.421 RESID 126 (V): C 176.004 176.004 175.254 0.750 RESID 126 (V): CA 60.555 60.555 60.656 -0.100 RESID 126 (V): CB 35.605 35.605 35.071 0.534 RESID 126 (V): H 9.077 9.077 9.152 -0.075 RESID 127 (T): N 125.497 125.497 119.821 5.676 RESID 127 (T): HA 5.192 5.192 4.821 0.371 RESID 127 (T): C 173.510 173.510 173.380 0.130 RESID 127 (T): CA 61.909 61.909 61.971 -0.062 RESID 127 (T): CB 71.018 71.018 71.020 -0.002 RESID 127 (T): H 9.031 9.031 8.478 0.553 RESID 128 (T): N 121.196 121.196 118.412 2.784 RESID 128 (T): HA 5.500 5.500 5.275 0.225 RESID 128 (T): C 172.228 172.228 172.959 -0.731 RESID 128 (T): CA 59.004 59.004 59.486 -0.482 RESID 128 (T): CB 70.306 70.306 70.670 -0.364 RESID 128 (T): H 9.625 9.625 8.873 0.752 RESID 129 (A): N 124.169 124.169 129.649 -5.480 RESID 129 (A): HA 5.500 5.500 4.814 0.686 RESID 129 (A): C 176.424 176.424 176.326 0.098 RESID 129 (A): CA 50.495 50.495 50.187 0.308 RESID 129 (A): CB 21.348 21.348 19.375 1.972 RESID 129 (A): H 8.539 8.539 8.445 0.094 RESID 130 (T): N 116.687 116.687 114.497 2.190 RESID 130 (T): HA 4.890 4.890 4.466 0.424 RESID 130 (T): C 172.854 172.854 174.078 -1.224 RESID 130 (T): CA 60.678 60.678 61.236 -0.558 RESID 130 (T): CB 70.352 70.352 70.053 0.299 RESID 130 (T): H 8.636 8.636 7.804 0.832 RESID 131 (R): N 124.260 124.260 124.677 -0.417 RESID 131 (R): HA 4.650 4.650 4.631 0.019 RESID 131 (R): C 175.603 175.603 174.682 0.921 RESID 131 (R): CA 55.458 55.458 55.294 0.164 RESID 131 (R): CB 30.755 30.755 32.330 -1.575 RESID 131 (R): H 8.540 8.540 8.613 -0.073 RESID 132 (V): N 121.349 121.349 121.018 0.331 RESID 132 (V): HA 4.232 4.232 4.356 -0.124 RESID 132 (V): C 175.727 175.727 175.200 0.527 RESID 132 (V): CA 61.835 61.835 60.805 1.030 RESID 132 (V): CB 32.636 32.636 32.832 -0.196 RESID 132 (V): H 8.430 8.430 8.400 0.030 RESID 133 (L): N 124.364 124.364 127.791 -3.427 RESID 133 (L): HA 4.452 4.452 4.368 0.084 RESID 133 (L): C 176.753 176.753 176.150 0.603 RESID 133 (L): CA 54.748 54.748 55.844 -1.096 RESID 133 (L): CB 41.873 41.873 41.993 -0.120 RESID 133 (L): H 8.246 8.246 8.354 -0.108 RESID 134 (S): N 114.791 114.791 120.164 -5.373 RESID 134 (S): HA 4.490 4.490 4.744 -0.254 RESID 134 (S): C 173.900 173.900 174.647 -0.747 RESID 134 (S): CA 57.970 57.970 57.451 0.519 RESID 134 (S): CB 63.375 63.375 66.346 -2.971 RESID 134 (S): H 8.078 8.078 8.344 -0.266 RESID 135 (N): N 119.634 119.634 121.298 -1.664 RESID 135 (N): HA 4.777 4.777 4.570 0.207 RESID 135 (N): C 175.337 175.337 175.776 -0.439 RESID 135 (N): CA 53.070 53.070 55.006 -1.936 RESID 135 (N): CB 38.346 38.346 38.633 -0.287 RESID 135 (N): H 8.287 8.287 8.697 -0.410 RESID 136 (T): N 112.097 112.097 113.074 -0.977 RESID 136 (T): HA 4.311 4.311 4.506 -0.195 RESID 136 (T): C 174.280 174.280 173.498 0.782 RESID 136 (T): CA 62.131 62.131 60.567 1.564 RESID 136 (T): CB 69.106 69.106 70.131 -1.025 RESID 136 (T): H 8.085 8.085 7.503 0.582 RESID 137 (E): N 120.207 120.207 122.199 -1.992 RESID 137 (E): HA 4.364 4.364 4.299 0.065 RESID 137 (E): C 175.296 175.296 175.434 -0.138 RESID 137 (E): CA 55.754 55.754 57.484 -1.730 RESID 137 (E): CB 29.189 29.189 28.697 0.492 RESID 137 (E): H 8.035 8.035 8.767 -0.732 RESID 138 (D): N 119.742 119.742 123.170 -3.428 RESID 138 (D): HA 4.605 4.605 4.741 -0.136 RESID 138 (D): C 174.978 174.978 175.872 -0.894 RESID 138 (D): CA 53.880 53.880 54.383 -0.502 RESID 138 (D): CB 40.235 40.235 41.798 -1.563 RESID 138 (D): H 8.097 8.097 8.129 -0.032 RESID 139 (L): N 121.008 121.008 118.375 2.633 RESID 139 (L): HA 4.777 4.777 4.078 0.699 RESID 139 (L): CA 52.011 52.011 54.161 -2.150 RESID 139 (L): CB 42.693 42.693 41.392 1.302 RESID 139 (L): H 8.021 8.021 8.163 -0.142 RESID 140 (P): HA 4.634 4.634 4.421 0.213 RESID 140 (P): C 175.419 175.419 175.676 -0.257 RESID 140 (P): CA 62.063 62.063 62.333 -0.270 RESID 140 (P): CB 31.890 31.890 32.600 -0.710 RESID 141 (L): N 123.715 123.715 123.588 0.127 RESID 141 (L): HA 4.176 4.176 4.410 -0.234 RESID 141 (L): C 175.870 175.870 175.933 -0.063 RESID 141 (L): CA 55.190 55.190 53.658 1.532 RESID 141 (L): CB 41.678 41.678 42.482 -0.804 RESID 141 (L): H 8.569 8.569 8.038 0.531 RESID 142 (V): N 131.573 131.573 127.757 3.816 RESID 142 (V): HA 5.150 5.150 4.521 0.629 RESID 142 (V): C 174.198 174.198 176.252 -2.054 RESID 142 (V): CA 60.583 60.583 61.890 -1.307 RESID 142 (V): CB 33.230 33.230 30.405 2.825 RESID 142 (V): H 9.005 9.005 7.976 1.029 RESID 143 (T): N 121.430 121.430 126.009 -4.579 RESID 143 (T): HA 4.967 4.967 4.496 0.471 RESID 143 (T): C 172.546 172.546 173.227 -0.681 RESID 143 (T): CA 61.343 61.343 62.592 -1.249 RESID 143 (T): CB 69.917 69.917 70.014 -0.097 RESID 143 (T): H 8.744 8.744 8.897 -0.153 RESID 144 (K): N 126.310 126.310 127.441 -1.131 RESID 144 (K): HA 5.589 5.589 5.166 0.423 RESID 144 (K): C 175.839 175.839 175.606 0.233 RESID 144 (K): CA 54.667 54.667 55.530 -0.863 RESID 144 (K): CB 35.577 35.577 35.317 0.260 RESID 144 (K): H 9.397 9.397 8.405 0.992 RESID 145 (M): N 117.942 117.942 118.767 -0.825 RESID 145 (M): HA 5.058 5.058 5.086 -0.028 RESID 145 (M): C 174.454 174.454 173.722 0.732 RESID 145 (M): CA 54.843 54.843 54.504 0.339 RESID 145 (M): CB 35.827 35.827 36.346 -0.519 RESID 145 (M): H 8.729 8.729 8.436 0.293 RESID 146 (C): N 119.031 119.031 118.510 0.521 RESID 146 (C): HA 5.508 5.508 5.300 0.208 RESID 146 (C): C 175.029 175.029 174.216 0.813 RESID 146 (C): CA 56.669 56.669 58.023 -1.354 RESID 146 (C): CB 46.298 46.298 30.699 15.599 RESID 146 (C): H 8.642 8.642 8.425 0.217 RESID 147 (H): N 120.858 120.858 119.536 1.322 RESID 147 (H): HA 4.643 4.643 4.696 -0.053 RESID 147 (H): C 173.223 173.223 174.515 -1.292 RESID 147 (H): CA 57.601 57.601 56.332 1.269 RESID 147 (H): CB 33.820 33.820 33.475 0.345 RESID 147 (H): H 9.423 9.423 8.575 0.848 RESID 148 (I): N 125.370 125.370 121.467 3.903 RESID 148 (I): HA 4.370 4.370 4.206 0.164 RESID 148 (I): CA 62.538 62.538 62.014 0.524 RESID 148 (I): CB 36.096 36.096 36.696 -0.600 RESID 148 (I): H 8.374 8.374 8.074 0.300 RESID 149 (G): N 118.093 118.093 110.612 7.481 RESID 149 (G): C 170.853 170.853 172.483 -1.630 RESID 149 (G): CA 43.541 43.541 45.674 -2.133 RESID 149 (G): H 8.367 8.367 7.720 0.647 RESID 150 (C): N 118.529 118.529 121.116 -2.587 RESID 150 (C): HA 4.818 4.818 4.915 -0.097 RESID 150 (C): CA 50.265 50.265 56.436 -6.171 RESID 150 (C): CB 38.752 38.752 26.553 12.199 RESID 150 (C): H 8.187 8.187 8.490 -0.303 RESID 151 (P): HA 4.344 4.344 4.512 -0.168 RESID 151 (P): CA 62.428 62.428 62.733 -0.305 RESID 151 (P): CB 31.672 31.672 33.411 -1.739 RESID 152 (D): N 117.148 117.148 120.046 -2.898 RESID 152 (D): HA 4.640 4.640 4.500 0.140 RESID 152 (D): C 175.624 175.624 176.094 -0.470 RESID 152 (D): CA 51.410 51.410 54.127 -2.717 RESID 152 (D): CB 41.691 41.691 40.898 0.793 RESID 152 (D): H 7.668 7.668 8.163 -0.495 RESID 153 (I): N 119.719 119.719 121.344 -1.625 RESID 153 (I): HA 3.913 3.913 3.949 -0.036 RESID 153 (I): CA 64.996 64.996 61.033 3.963 RESID 153 (I): CB 35.994 35.994 37.106 -1.112 RESID 153 (I): H 8.327 8.327 8.163 0.164 RESID 154 (P): HA 4.364 4.364 4.327 0.037 RESID 154 (P): C 178.333 178.333 178.256 0.077 RESID 154 (P): CA 65.003 65.003 64.605 0.398 RESID 154 (P): CB 30.777 30.777 31.771 -0.994 RESID 155 (S): N 112.667 112.667 115.091 -2.424 RESID 155 (S): HA 4.303 4.303 4.259 0.044 RESID 155 (S): C 175.450 175.450 175.849 -0.399 RESID 155 (S): CA 60.312 60.312 60.105 0.207 RESID 155 (S): CB 62.816 62.816 62.432 0.384 RESID 155 (S): H 7.883 7.883 8.150 -0.267 RESID 156 (L): N 120.903 120.903 120.218 0.685 RESID 156 (L): HA 4.305 4.305 4.175 0.130 RESID 156 (L): C 177.974 177.974 177.115 0.859 RESID 156 (L): CA 55.516 55.516 55.989 -0.473 RESID 156 (L): CB 42.080 42.080 42.269 -0.189 RESID 156 (L): H 7.770 7.770 7.489 0.281 RESID 157 (G): N 105.004 105.004 104.965 0.039 RESID 157 (G): C 174.321 174.321 174.521 -0.200 RESID 157 (G): CA 46.187 46.187 45.119 1.068 RESID 157 (G): H 7.666 7.666 7.415 0.251 RESID 158 (L): N 119.534 119.534 116.583 2.951 RESID 158 (L): HA 4.532 4.532 4.712 -0.180 RESID 158 (L): C 176.712 176.712 177.027 -0.315 RESID 158 (L): CA 53.760 53.760 55.221 -1.461 RESID 158 (L): CB 42.761 42.761 43.402 -0.641 RESID 158 (L): H 8.203 8.203 8.151 0.052 RESID 159 (G): N 108.700 108.700 108.406 0.294 RESID 159 (G): CA 44.416 44.416 45.329 -0.913 RESID 159 (G): H 8.055 8.055 7.810 0.245 RESID 160 (P): HA 4.376 4.376 4.354 0.022 RESID 160 (P): C 177.112 177.112 176.147 0.965 RESID 160 (P): CA 63.311 63.311 63.565 -0.254 RESID 160 (P): CB 31.562 31.562 31.761 -0.199 RESID 161 (Y): N 119.287 119.287 118.728 0.559 RESID 161 (Y): HA 4.818 4.818 4.558 0.260 RESID 161 (Y): CA 56.419 56.419 57.976 -1.557 RESID 161 (Y): CB 36.961 36.961 37.969 -1.008 RESID 161 (Y): H 8.130 8.130 7.767 0.363 RESID 162 (V): HA 4.733 4.733 4.283 0.450 RESID 162 (V): CA 60.346 60.346 62.252 -1.906 RESID 162 (V): CB 38.408 38.408 35.292 3.116 RESID 163 (S): N 119.428 119.428 125.457 -6.029 RESID 163 (S): HA 4.788 4.788 4.789 -0.001 RESID 163 (S): C 173.141 173.141 173.444 -0.303 RESID 163 (S): CA 56.672 56.672 58.818 -2.146 RESID 163 (S): CB 64.650 64.650 63.915 0.735 RESID 163 (S): H 8.641 8.641 8.261 0.380 RESID 164 (I): N 123.448 123.448 125.253 -1.805 RESID 164 (I): HA 4.746 4.746 4.940 -0.194 RESID 164 (I): CA 60.629 60.629 60.576 0.053 RESID 164 (I): CB 41.311 41.311 40.906 0.405 RESID 164 (I): H 8.496 8.496 8.558 -0.062 RESID 165 (A): N 129.783 129.783 130.933 -1.150 RESID 165 (A): HA 4.870 4.870 4.847 0.023 RESID 165 (A): C 176.219 176.219 175.343 0.876 RESID 165 (A): CA 50.780 50.780 50.900 -0.120 RESID 165 (A): CB 21.348 21.348 21.395 -0.047 RESID 165 (A): H 8.941 8.941 8.753 0.188 RESID 166 (C): N 119.842 119.842 120.449 -0.607 RESID 166 (C): HA 5.552 5.552 5.592 -0.040 RESID 166 (C): C 172.289 172.289 174.895 -2.606 RESID 166 (C): CA 53.119 53.119 56.994 -3.875 RESID 166 (C): CB 48.826 48.826 29.623 19.203 RESID 166 (C): H 9.049 9.049 8.475 0.574 RESID 167 (C): N 118.569 118.569 118.904 -0.335 RESID 167 (C): HA 5.236 5.236 4.843 0.393 RESID 167 (C): C 173.562 173.562 173.344 0.218 RESID 167 (C): CA 55.141 55.141 58.408 -3.267 RESID 167 (C): CB 45.463 45.463 30.210 15.253 RESID 167 (C): H 9.297 9.297 9.018 0.279 RESID 168 (Q): N 118.916 118.916 120.054 -1.138 RESID 168 (Q): HA 4.830 4.830 4.523 0.307 RESID 168 (Q): C 174.362 174.362 174.616 -0.254 RESID 168 (Q): CA 55.985 55.985 55.495 0.490 RESID 168 (Q): CB 31.688 31.688 27.277 4.411 RESID 168 (Q): H 9.105 9.105 8.653 0.452 RESID 169 (T): N 110.926 110.926 113.102 -2.176 RESID 169 (T): HA 4.813 4.813 4.517 0.296 RESID 169 (T): C 173.859 173.859 174.066 -0.207 RESID 169 (T): CA 60.038 60.038 60.226 -0.188 RESID 169 (T): CB 71.377 71.377 71.812 -0.436 RESID 169 (T): H 7.540 7.540 7.464 0.076 RESID 170 (S): N 117.386 117.386 120.043 -2.657 RESID 170 (S): HA 4.850 4.850 4.299 0.551 RESID 170 (S): C 175.757 175.757 175.359 0.398 RESID 170 (S): CA 60.987 60.987 59.083 1.904 RESID 170 (S): CB 63.104 63.104 63.355 -0.251 RESID 170 (S): H 8.814 8.814 8.573 0.241 RESID 171 (L): N 116.724 116.724 118.025 -1.301 RESID 171 (L): HA 3.660 3.660 3.741 -0.081 RESID 171 (L): C 176.055 176.055 177.172 -1.117 RESID 171 (L): CA 56.025 56.025 55.496 0.529 RESID 171 (L): CB 37.288 37.288 38.726 -1.438 RESID 171 (L): H 9.570 9.570 8.552 1.018 RESID 172 (C): N 113.842 113.842 114.088 -0.246 RESID 172 (C): HA 4.614 4.614 4.553 0.061 RESID 172 (C): C 174.424 174.424 174.700 -0.276 RESID 172 (C): CA 57.810 57.810 58.026 -0.216 RESID 172 (C): CB 45.571 45.571 25.855 19.715 RESID 172 (C): H 8.221 8.221 7.825 0.396 RESID 173 (N): N 121.019 121.019 117.480 3.539 RESID 173 (N): HA 4.757 4.757 4.911 -0.154 RESID 173 (N): C 174.239 174.239 175.743 -1.504 RESID 173 (N): CA 51.765 51.765 53.334 -1.569 RESID 173 (N): CB 35.401 35.401 38.842 -3.441 RESID 173 (N): H 8.458 8.458 8.203 0.255 RESID 174 (H): N 115.973 115.973 118.285 -2.312 RESID 174 (H): HA 4.312 4.312 4.684 -0.372 RESID 174 (H): C 173.213 173.213 174.235 -1.022 RESID 174 (H): CA 53.844 53.844 55.097 -1.253 RESID 174 (H): CB 29.110 29.110 30.705 -1.595 RESID 174 (H): H 7.170 7.170 7.802 -0.632 N HA C CA CB H RESID 102 (W): 1.934 0.080 -0.238 -0.668 0.343 -0.523 RESID 103 (C): -3.729 0.326 2.003 -5.161 10.095 -0.493 RESID 104 (H): 4.201 -0.516 0.552 3.301 1.742 0.749 RESID 105 (Q): 0.285 0.203 -1.774 -1.400 2.178 0.240 RESID 106 (C): 0.308 0.282 -4.036 -4.946 11.530 0.460 RESID 107 (T): -3.550 1.028 -0.101 -1.239 1.163 -0.005 RESID 108 (G): 2.014 ----- -1.509 0.642 ----- 0.762 RESID 109 (F): -4.504 0.421 1.649 1.429 -1.113 1.200 RESID 110 (G): 5.011 ----- -2.398 0.357 ----- 1.362 RESID 111 (G): -1.419 ----- -3.769 -1.007 ----- -1.075 RESID 112 (C): -4.812 0.425 -2.842 -2.103 14.026 0.355 RESID 113 (S): -0.989 0.317 1.770 -1.082 -0.188 0.415 RESID 114 (H): 7.165 -0.106 -2.559 0.514 -5.074 3.428 RESID 115 (G): 6.051 ----- -1.088 0.027 ----- 0.343 RESID 116 (S): -0.503 -0.513 -1.315 0.348 -2.419 -0.636 RESID 117 (R): 4.442 -0.631 0.866 1.216 0.432 -0.620 RESID 118 (C): -0.012 0.686 -0.299 -6.586 11.633 0.086 RESID 119 (L): -1.983 -0.031 0.752 1.457 -1.119 -0.059 RESID 120 (R): -1.526 0.121 -1.276 0.098 -0.133 0.027 RESID 121 (D): -2.303 0.093 -0.463 -1.139 -0.781 -0.053 RESID 122 (S): -0.182 -0.247 -1.113 1.990 -0.430 -0.162 RESID 123 (T): -7.411 0.036 -0.173 0.125 1.996 0.372 RESID 124 (H): 2.732 0.313 0.542 0.716 1.518 1.121 RESID 125 (C): -2.699 0.636 1.418 -6.166 7.458 0.452 RESID 126 (V): 0.353 0.421 0.750 -0.100 0.534 -0.075 RESID 127 (T): 5.676 0.371 0.130 -0.062 -0.002 0.553 RESID 128 (T): 2.784 0.225 -0.731 -0.482 -0.364 0.752 RESID 129 (A): -5.480 0.686 0.098 0.308 1.972 0.094 RESID 130 (T): 2.190 0.424 -1.224 -0.558 0.299 0.832 RESID 131 (R): -0.417 0.019 0.921 0.164 -1.575 -0.073 RESID 132 (V): 0.331 -0.124 0.527 1.030 -0.196 0.030 RESID 133 (L): -3.427 0.084 0.603 -1.096 -0.120 -0.108 RESID 134 (S): -5.373 -0.254 -0.747 0.519 -2.971 -0.266 RESID 135 (N): -1.664 0.207 -0.439 -1.936 -0.287 -0.410 RESID 136 (T): -0.977 -0.195 0.782 1.564 -1.025 0.582 RESID 137 (E): -1.992 0.065 -0.138 -1.730 0.492 -0.732 RESID 138 (D): -3.428 -0.136 -0.894 -0.502 -1.563 -0.032 RESID 139 (L): 2.633 0.699 ----- -2.150 1.302 -0.142 RESID 140 (P): ----- 0.213 -0.257 -0.270 -0.710 ----- RESID 141 (L): 0.127 -0.234 -0.063 1.532 -0.804 0.531 RESID 142 (V): 3.816 0.629 -2.054 -1.307 2.825 1.029 RESID 143 (T): -4.579 0.471 -0.681 -1.249 -0.097 -0.153 RESID 144 (K): -1.131 0.423 0.233 -0.863 0.260 0.992 RESID 145 (M): -0.825 -0.028 0.732 0.339 -0.519 0.293 RESID 146 (C): 0.521 0.208 0.813 -1.354 15.599 0.217 RESID 147 (H): 1.322 -0.053 -1.292 1.269 0.345 0.848 RESID 148 (I): 3.903 0.164 ----- 0.524 -0.600 0.300 RESID 149 (G): 7.481 ----- -1.630 -2.133 ----- 0.647 RESID 150 (C): -2.587 -0.097 ----- -6.171 12.199 -0.303 RESID 151 (P): ----- -0.168 ----- -0.305 -1.739 ----- RESID 152 (D): -2.898 0.140 -0.470 -2.717 0.793 -0.495 RESID 153 (I): -1.625 -0.036 ----- 3.963 -1.112 0.164 RESID 154 (P): ----- 0.037 0.077 0.398 -0.994 ----- RESID 155 (S): -2.424 0.044 -0.399 0.207 0.384 -0.267 RESID 156 (L): 0.685 0.130 0.859 -0.473 -0.189 0.281 RESID 157 (G): 0.039 ----- -0.200 1.068 ----- 0.251 RESID 158 (L): 2.951 -0.180 -0.315 -1.461 -0.641 0.052 RESID 159 (G): 0.294 ----- ----- -0.913 ----- 0.245 RESID 160 (P): ----- 0.022 0.965 -0.254 -0.199 ----- RESID 161 (Y): 0.559 0.260 ----- -1.557 -1.008 0.363 RESID 162 (V): ----- 0.450 ----- -1.906 3.116 ----- RESID 163 (S): -6.029 -0.001 -0.303 -2.146 0.735 0.380 RESID 164 (I): -1.805 -0.194 ----- 0.053 0.405 -0.062 RESID 165 (A): -1.150 0.023 0.876 -0.120 -0.047 0.188 RESID 166 (C): -0.607 -0.040 -2.606 -3.875 19.203 0.574 RESID 167 (C): -0.335 0.393 0.218 -3.267 15.253 0.279 RESID 168 (Q): -1.138 0.307 -0.254 0.490 4.411 0.452 RESID 169 (T): -2.176 0.296 -0.207 -0.188 -0.436 0.076 RESID 170 (S): -2.657 0.551 0.398 1.904 -0.251 0.241 RESID 171 (L): -1.301 -0.081 -1.117 0.529 -1.438 1.018 RESID 172 (C): -0.246 0.061 -0.276 -0.216 19.715 0.396 RESID 173 (N): 3.539 -0.154 -1.504 -1.569 -3.441 0.255 RESID 174 (H): -2.312 -0.372 -1.022 -1.253 -1.595 -0.632 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 69 Average Difference: 0.211 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 81 Average Difference: -0.103 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.296 ppm Count: 65 Average Difference: 0.407 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 2.047 ppm Count: 74 Average Difference: 0.629 +/- 1.961 ppm DATA CS_STAT_INFO CB RMS: 5.654 ppm Count: 67 Average Difference: -1.936 +/- 5.352 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 69 Average Difference: -0.259 +/- 0.630 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 117.843 5.700 RESID 101 (I): HA 4.608 4.608 4.957 -0.349 RESID 101 (I): C 172.659 172.659 173.874 -1.215 RESID 101 (I): CA 60.654 60.654 60.063 0.591 RESID 101 (I): CB 41.301 41.301 41.357 -0.056 RESID 101 (I): H 8.681 8.681 7.783 0.898 RESID 102 (W): N 123.817 123.817 122.145 1.672 RESID 102 (W): HA 5.098 5.098 5.002 0.096 RESID 102 (W): C 175.757 175.757 175.828 -0.071 RESID 102 (W): CA 55.779 55.779 56.165 -0.386 RESID 102 (W): CB 30.206 30.206 30.253 -0.047 RESID 102 (W): H 8.008 8.008 8.564 -0.556 RESID 103 (C): N 116.424 116.424 119.866 -3.442 RESID 103 (C): HA 5.095 5.095 4.850 0.245 RESID 103 (C): C 175.070 175.070 172.893 2.177 RESID 103 (C): CA 52.011 52.011 57.456 -5.445 RESID 103 (C): CB 41.944 41.944 31.206 10.738 RESID 103 (C): H 8.481 8.481 8.881 -0.400 RESID 104 (H): N 123.159 123.159 118.130 5.029 RESID 104 (H): HA 4.596 4.596 5.126 -0.530 RESID 104 (H): C 176.075 176.075 175.125 0.950 RESID 104 (H): CA 58.733 58.733 55.742 2.991 RESID 104 (H): CB 30.984 30.984 30.193 0.791 RESID 104 (H): H 9.364 9.364 8.644 0.720 RESID 105 (Q): N 123.570 123.570 123.289 0.281 RESID 105 (Q): HA 4.978 4.978 4.824 0.154 RESID 105 (Q): C 173.623 173.623 174.984 -1.361 RESID 105 (Q): CA 54.369 54.369 55.126 -0.757 RESID 105 (Q): CB 30.782 30.782 29.589 1.193 RESID 105 (Q): H 8.108 8.108 8.216 -0.108 RESID 106 (C): N 118.604 118.604 119.132 -0.528 RESID 106 (C): HA 4.951 4.951 4.935 0.016 RESID 106 (C): C 171.120 171.120 176.612 -5.492 RESID 106 (C): CA 53.907 53.907 58.602 -4.695 RESID 106 (C): CB 40.639 40.639 29.021 11.618 RESID 106 (C): H 8.458 8.458 8.255 0.203 RESID 107 (T): N 113.541 113.541 118.395 -4.854 RESID 107 (T): HA 5.500 5.500 4.172 1.328 RESID 107 (T): C 173.592 173.592 174.508 -0.916 RESID 107 (T): CA 60.161 60.161 65.168 -5.007 RESID 107 (T): CB 71.879 71.879 69.373 2.506 RESID 107 (T): H 8.400 8.400 8.981 -0.581 RESID 108 (G): N 110.549 110.549 107.756 2.793 RESID 108 (G): C 171.694 171.694 172.379 -0.685 RESID 108 (G): CA 45.448 45.448 44.748 0.700 RESID 108 (G): H 8.817 8.817 7.414 1.403 RESID 109 (F): N 120.830 120.830 123.807 -2.977 RESID 109 (F): HA 5.124 5.124 4.763 0.361 RESID 109 (F): C 177.225 177.225 175.274 1.951 RESID 109 (F): CA 58.438 58.438 56.691 1.746 RESID 109 (F): CB 38.408 38.408 39.535 -1.127 RESID 109 (F): H 8.924 8.924 7.716 1.208 RESID 110 (G): N 113.069 113.069 109.788 3.281 RESID 110 (G): C 172.546 172.546 175.385 -2.839 RESID 110 (G): CA 45.708 45.708 45.379 0.329 RESID 110 (G): H 9.442 9.442 8.023 1.419 RESID 111 (G): N 106.335 106.335 107.182 -0.847 RESID 111 (G): C 171.664 171.664 175.236 -3.572 RESID 111 (G): CA 44.256 44.256 45.216 -0.960 RESID 111 (G): H 7.095 7.095 8.427 -1.332 RESID 112 (C): N 111.804 111.804 115.794 -3.990 RESID 112 (C): HA 4.756 4.756 4.292 0.464 RESID 112 (C): C 171.027 171.027 174.078 -3.051 RESID 112 (C): CA 56.123 56.123 57.444 -1.321 RESID 112 (C): CB 41.790 41.790 27.447 14.344 RESID 112 (C): H 8.477 8.477 8.068 0.409 RESID 113 (S): N 116.083 116.083 116.517 -0.434 RESID 113 (S): HA 4.603 4.603 4.113 0.490 RESID 113 (S): C 174.536 174.536 172.692 1.844 RESID 113 (S): CA 56.493 56.493 57.293 -0.800 RESID 113 (S): CB 65.160 65.160 65.070 0.090 RESID 113 (S): H 8.693 8.693 8.174 0.519 RESID 114 (H): N 126.668 126.668 119.651 7.017 RESID 114 (H): HA 4.568 4.568 4.692 -0.124 RESID 114 (H): C 172.515 172.515 175.043 -2.528 RESID 114 (H): CA 56.887 56.887 56.133 0.754 RESID 114 (H): CB 27.276 27.276 32.647 -5.371 RESID 114 (H): H 11.587 11.587 8.066 3.521 RESID 115 (G): N 119.128 119.128 111.368 7.760 RESID 115 (G): C 173.018 173.018 174.240 -1.222 RESID 115 (G): CA 46.457 46.457 45.863 0.594 RESID 115 (G): H 9.361 9.361 8.846 0.515 RESID 116 (S): N 118.656 118.656 120.468 -1.812 RESID 116 (S): HA 4.451 4.451 4.766 -0.315 RESID 116 (S): C 171.848 171.848 173.127 -1.279 RESID 116 (S): CA 57.256 57.256 57.359 -0.103 RESID 116 (S): CB 64.697 64.697 67.034 -2.337 RESID 116 (S): H 8.151 8.151 9.076 -0.925 RESID 117 (R): N 124.682 124.682 122.916 1.766 RESID 117 (R): HA 2.954 2.954 3.384 -0.430 RESID 117 (R): C 176.671 176.671 175.869 0.802 RESID 117 (R): CA 56.755 56.755 55.956 0.799 RESID 117 (R): CB 30.117 30.117 29.756 0.361 RESID 117 (R): H 7.629 7.629 8.114 -0.485 RESID 118 (C): N 122.932 122.932 124.846 -1.914 RESID 118 (C): HA 4.874 4.874 4.247 0.627 RESID 118 (C): C 174.577 174.577 174.811 -0.234 RESID 118 (C): CA 52.996 52.996 59.607 -6.611 RESID 118 (C): CB 39.297 39.297 27.606 11.691 RESID 118 (C): H 7.852 7.852 7.780 0.072 RESID 119 (L): N 120.027 120.027 123.120 -3.093 RESID 119 (L): HA 4.301 4.301 4.165 0.137 RESID 119 (L): C 178.394 178.394 178.588 -0.194 RESID 119 (L): CA 55.216 55.216 54.605 0.611 RESID 119 (L): CB 41.691 41.691 42.620 -0.929 RESID 119 (L): H 7.980 7.980 8.502 -0.522 RESID 120 (R): N 120.159 120.159 121.519 -1.360 RESID 120 (R): HA 4.038 4.038 3.947 0.091 RESID 120 (R): C 175.624 175.624 176.339 -0.715 RESID 120 (R): CA 58.416 58.416 58.627 -0.211 RESID 120 (R): CB 29.988 29.988 29.633 0.355 RESID 120 (R): H 8.523 8.523 8.626 -0.103 RESID 121 (D): N 115.199 115.199 118.090 -2.891 RESID 121 (D): HA 4.530 4.530 4.492 0.038 RESID 121 (D): C 175.593 175.593 176.062 -0.469 RESID 121 (D): CA 54.424 54.424 54.843 -0.418 RESID 121 (D): CB 40.034 40.034 40.739 -0.705 RESID 121 (D): H 8.252 8.252 8.142 0.110 RESID 122 (S): N 114.383 114.383 114.498 -0.115 RESID 122 (S): HA 4.124 4.124 4.194 -0.070 RESID 122 (S): C 173.264 173.264 174.622 -1.358 RESID 122 (S): CA 60.703 60.703 59.934 0.769 RESID 122 (S): CB 62.879 62.879 63.261 -0.382 RESID 122 (S): H 7.612 7.612 7.967 -0.355 RESID 123 (T): N 111.852 111.852 119.895 -8.043 RESID 123 (T): HA 4.519 4.519 4.441 0.078 RESID 123 (T): C 173.356 173.356 173.422 -0.066 RESID 123 (T): CA 61.888 61.888 60.604 1.284 RESID 123 (T): CB 70.830 70.830 69.891 0.938 RESID 123 (T): H 8.413 8.413 8.254 0.159 RESID 124 (H): N 120.615 120.615 117.817 2.798 RESID 124 (H): HA 5.156 5.156 4.926 0.230 RESID 124 (H): C 174.177 174.177 173.801 0.376 RESID 124 (H): CA 56.000 56.000 54.119 1.881 RESID 124 (H): CB 34.744 34.744 33.367 1.377 RESID 124 (H): H 8.630 8.630 7.626 1.004 RESID 125 (C): N 115.755 115.755 118.326 -2.571 RESID 125 (C): HA 5.716 5.716 4.749 0.967 RESID 125 (C): C 174.906 174.906 173.472 1.434 RESID 125 (C): CA 52.172 52.172 58.419 -6.247 RESID 125 (C): CB 36.484 36.484 29.562 6.922 RESID 125 (C): H 9.102 9.102 8.493 0.609 RESID 126 (V): N 121.353 121.353 119.589 1.764 RESID 126 (V): HA 5.199 5.199 4.471 0.728 RESID 126 (V): C 176.004 176.004 174.653 1.351 RESID 126 (V): CA 60.555 60.555 60.970 -0.415 RESID 126 (V): CB 35.605 35.605 35.507 0.098 RESID 126 (V): H 9.077 9.077 8.873 0.203 RESID 127 (T): N 125.497 125.497 121.657 3.840 RESID 127 (T): HA 5.192 5.192 4.835 0.357 RESID 127 (T): C 173.510 173.510 173.423 0.087 RESID 127 (T): CA 61.909 61.909 61.444 0.465 RESID 127 (T): CB 71.018 71.018 70.252 0.766 RESID 127 (T): H 9.031 9.031 8.704 0.327 RESID 128 (T): N 121.196 121.196 118.760 2.436 RESID 128 (T): HA 5.500 5.500 5.234 0.266 RESID 128 (T): C 172.228 172.228 173.035 -0.807 RESID 128 (T): CA 59.004 59.004 59.714 -0.710 RESID 128 (T): CB 70.306 70.306 70.360 -0.054 RESID 128 (T): H 9.625 9.625 8.369 1.256 RESID 129 (A): N 124.169 124.169 129.751 -5.582 RESID 129 (A): HA 5.500 5.500 4.712 0.788 RESID 129 (A): C 176.424 176.424 176.168 0.256 RESID 129 (A): CA 50.495 50.495 50.436 0.059 RESID 129 (A): CB 21.348 21.348 19.795 1.553 RESID 129 (A): H 8.539 8.539 8.459 0.080 RESID 130 (T): N 116.687 116.687 118.946 -2.259 RESID 130 (T): HA 4.890 4.890 4.679 0.211 RESID 130 (T): C 172.854 172.854 174.212 -1.358 RESID 130 (T): CA 60.678 60.678 60.170 0.508 RESID 130 (T): CB 70.352 70.352 71.266 -0.914 RESID 130 (T): H 8.636 8.636 7.952 0.684 RESID 131 (R): N 124.260 124.260 128.575 -4.315 RESID 131 (R): HA 4.650 4.650 4.352 0.298 RESID 131 (R): C 175.603 175.603 174.783 0.820 RESID 131 (R): CA 55.458 55.458 57.432 -1.974 RESID 131 (R): CB 30.755 30.755 31.170 -0.415 RESID 131 (R): H 8.540 8.540 8.811 -0.271 RESID 132 (V): N 121.349 121.349 119.990 1.359 RESID 132 (V): HA 4.232 4.232 4.215 0.017 RESID 132 (V): C 175.727 175.727 175.355 0.372 RESID 132 (V): CA 61.835 61.835 61.711 0.124 RESID 132 (V): CB 32.636 32.636 32.944 -0.308 RESID 132 (V): H 8.430 8.430 8.407 0.023 RESID 133 (L): N 124.364 124.364 128.004 -3.640 RESID 133 (L): HA 4.452 4.452 4.254 0.198 RESID 133 (L): C 176.753 176.753 176.970 -0.217 RESID 133 (L): CA 54.748 54.748 56.230 -1.482 RESID 133 (L): CB 41.873 41.873 42.435 -0.562 RESID 133 (L): H 8.246 8.246 8.436 -0.190 RESID 134 (S): N 114.791 114.791 114.644 0.147 RESID 134 (S): HA 4.490 4.490 4.382 0.108 RESID 134 (S): C 173.900 173.900 175.467 -1.567 RESID 134 (S): CA 57.970 57.970 58.997 -1.027 RESID 134 (S): CB 63.375 63.375 63.256 0.119 RESID 134 (S): H 8.078 8.078 7.795 0.283 RESID 135 (N): N 119.634 119.634 124.725 -5.091 RESID 135 (N): HA 4.777 4.777 4.532 0.245 RESID 135 (N): C 175.337 175.337 175.785 -0.448 RESID 135 (N): CA 53.070 53.070 55.043 -1.973 RESID 135 (N): CB 38.346 38.346 38.379 -0.033 RESID 135 (N): H 8.287 8.287 9.051 -0.764 RESID 136 (T): N 112.097 112.097 109.915 2.182 RESID 136 (T): HA 4.311 4.311 4.202 0.109 RESID 136 (T): C 174.280 174.280 174.420 -0.140 RESID 136 (T): CA 62.131 62.131 63.658 -1.527 RESID 136 (T): CB 69.106 69.106 69.096 0.010 RESID 136 (T): H 8.085 8.085 7.810 0.275 RESID 137 (E): N 120.207 120.207 121.124 -0.917 RESID 137 (E): HA 4.364 4.364 4.581 -0.217 RESID 137 (E): C 175.296 175.296 175.632 -0.336 RESID 137 (E): CA 55.754 55.754 55.657 0.097 RESID 137 (E): CB 29.189 29.189 32.349 -3.159 RESID 137 (E): H 8.035 8.035 7.552 0.483 RESID 138 (D): N 119.742 119.742 124.340 -4.598 RESID 138 (D): HA 4.605 4.605 4.448 0.157 RESID 138 (D): C 174.978 174.978 176.215 -1.237 RESID 138 (D): CA 53.880 53.880 55.040 -1.160 RESID 138 (D): CB 40.235 40.235 40.935 -0.700 RESID 138 (D): H 8.097 8.097 8.664 -0.567 RESID 139 (L): N 121.008 121.008 118.668 2.340 RESID 139 (L): HA 4.777 4.777 4.725 0.052 RESID 139 (L): CA 52.011 52.011 51.828 0.183 RESID 139 (L): CB 42.693 42.693 40.516 2.177 RESID 139 (L): H 8.021 8.021 7.619 0.402 RESID 140 (P): HA 4.634 4.634 4.382 0.252 RESID 140 (P): C 175.419 175.419 175.654 -0.235 RESID 140 (P): CA 62.063 62.063 62.418 -0.355 RESID 140 (P): CB 31.890 31.890 32.837 -0.947 RESID 141 (L): N 123.715 123.715 121.262 2.453 RESID 141 (L): HA 4.176 4.176 4.594 -0.418 RESID 141 (L): C 175.870 175.870 175.902 -0.032 RESID 141 (L): CA 55.190 55.190 53.410 1.780 RESID 141 (L): CB 41.678 41.678 43.319 -1.641 RESID 141 (L): H 8.569 8.569 8.287 0.282 RESID 142 (V): N 131.573 131.573 128.751 2.822 RESID 142 (V): HA 5.150 5.150 4.302 0.848 RESID 142 (V): C 174.198 174.198 175.735 -1.537 RESID 142 (V): CA 60.583 60.583 61.978 -1.395 RESID 142 (V): CB 33.230 33.230 31.637 1.593 RESID 142 (V): H 9.005 9.005 8.332 0.673 RESID 143 (T): N 121.430 121.430 126.086 -4.656 RESID 143 (T): HA 4.967 4.967 4.625 0.342 RESID 143 (T): C 172.546 172.546 174.115 -1.569 RESID 143 (T): CA 61.343 61.343 62.957 -1.614 RESID 143 (T): CB 69.917 69.917 68.729 1.188 RESID 143 (T): H 8.744 8.744 8.772 -0.028 RESID 144 (K): N 126.310 126.310 129.226 -2.916 RESID 144 (K): HA 5.589 5.589 4.889 0.700 RESID 144 (K): C 175.839 175.839 175.815 0.024 RESID 144 (K): CA 54.667 54.667 55.293 -0.626 RESID 144 (K): CB 35.577 35.577 33.715 1.862 RESID 144 (K): H 9.397 9.397 8.260 1.137 RESID 145 (M): N 117.942 117.942 123.046 -5.104 RESID 145 (M): HA 5.058 5.058 4.855 0.203 RESID 145 (M): C 174.454 174.454 173.207 1.247 RESID 145 (M): CA 54.843 54.843 54.711 0.132 RESID 145 (M): CB 35.827 35.827 36.518 -0.691 RESID 145 (M): H 8.729 8.729 8.903 -0.174 RESID 146 (C): N 119.031 119.031 121.525 -2.494 RESID 146 (C): HA 5.508 5.508 4.869 0.639 RESID 146 (C): C 175.029 175.029 173.993 1.036 RESID 146 (C): CA 56.669 56.669 57.899 -1.230 RESID 146 (C): CB 46.298 46.298 28.459 17.839 RESID 146 (C): H 8.642 8.642 8.603 0.039 RESID 147 (H): N 120.858 120.858 119.310 1.548 RESID 147 (H): HA 4.643 4.643 4.778 -0.135 RESID 147 (H): C 173.223 173.223 173.251 -0.028 RESID 147 (H): CA 57.601 57.601 55.563 2.038 RESID 147 (H): CB 33.820 33.820 33.987 -0.168 RESID 147 (H): H 9.423 9.423 9.103 0.320 RESID 148 (I): N 125.370 125.370 121.369 4.001 RESID 148 (I): HA 4.370 4.370 4.188 0.182 RESID 148 (I): CA 62.538 62.538 60.219 2.319 RESID 148 (I): CB 36.096 36.096 35.072 1.024 RESID 148 (I): H 8.374 8.374 8.039 0.335 RESID 149 (G): N 118.093 118.093 112.035 6.058 RESID 149 (G): C 170.853 170.853 172.345 -1.492 RESID 149 (G): CA 43.541 43.541 45.367 -1.826 RESID 149 (G): H 8.367 8.367 7.963 0.404 RESID 150 (C): N 118.529 118.529 121.013 -2.484 RESID 150 (C): HA 4.818 4.818 4.909 -0.091 RESID 150 (C): CA 50.265 50.265 56.538 -6.273 RESID 150 (C): CB 38.752 38.752 26.538 12.214 RESID 150 (C): H 8.187 8.187 8.601 -0.414 RESID 151 (P): HA 4.344 4.344 4.628 -0.284 RESID 151 (P): CA 62.428 62.428 63.290 -0.862 RESID 151 (P): CB 31.672 31.672 32.885 -1.213 RESID 152 (D): N 117.148 117.148 120.042 -2.894 RESID 152 (D): HA 4.640 4.640 4.691 -0.051 RESID 152 (D): C 175.624 175.624 175.807 -0.183 RESID 152 (D): CA 51.410 51.410 53.474 -2.064 RESID 152 (D): CB 41.691 41.691 41.112 0.579 RESID 152 (D): H 7.668 7.668 8.245 -0.577 RESID 153 (I): N 119.719 119.719 122.801 -3.082 RESID 153 (I): HA 3.913 3.913 4.002 -0.089 RESID 153 (I): CA 64.996 64.996 60.752 4.244 RESID 153 (I): CB 35.994 35.994 38.058 -2.064 RESID 153 (I): H 8.327 8.327 7.717 0.610 RESID 154 (P): HA 4.364 4.364 4.339 0.025 RESID 154 (P): C 178.333 178.333 178.363 -0.030 RESID 154 (P): CA 65.003 65.003 64.437 0.566 RESID 154 (P): CB 30.777 30.777 31.847 -1.070 RESID 155 (S): N 112.667 112.667 113.782 -1.115 RESID 155 (S): HA 4.303 4.303 4.261 0.042 RESID 155 (S): C 175.450 175.450 175.732 -0.282 RESID 155 (S): CA 60.312 60.312 59.906 0.406 RESID 155 (S): CB 62.816 62.816 62.820 -0.004 RESID 155 (S): H 7.883 7.883 8.109 -0.226 RESID 156 (L): N 120.903 120.903 120.669 0.234 RESID 156 (L): HA 4.305 4.305 4.112 0.193 RESID 156 (L): C 177.974 177.974 176.879 1.095 RESID 156 (L): CA 55.516 55.516 56.123 -0.607 RESID 156 (L): CB 42.080 42.080 42.380 -0.300 RESID 156 (L): H 7.770 7.770 7.435 0.335 RESID 157 (G): N 105.004 105.004 103.300 1.704 RESID 157 (G): C 174.321 174.321 173.819 0.502 RESID 157 (G): CA 46.187 46.187 44.880 1.307 RESID 157 (G): H 7.666 7.666 7.396 0.270 RESID 158 (L): N 119.534 119.534 121.035 -1.501 RESID 158 (L): HA 4.532 4.532 4.521 0.011 RESID 158 (L): C 176.712 176.712 177.586 -0.874 RESID 158 (L): CA 53.760 53.760 55.126 -1.365 RESID 158 (L): CB 42.761 42.761 42.505 0.256 RESID 158 (L): H 8.203 8.203 8.299 -0.096 RESID 159 (G): N 108.700 108.700 105.033 3.667 RESID 159 (G): CA 44.416 44.416 45.300 -0.884 RESID 159 (G): H 8.055 8.055 8.058 -0.003 RESID 160 (P): HA 4.376 4.376 4.211 0.165 RESID 160 (P): C 177.112 177.112 175.979 1.133 RESID 160 (P): CA 63.311 63.311 63.690 -0.379 RESID 160 (P): CB 31.562 31.562 31.866 -0.304 RESID 161 (Y): N 119.287 119.287 118.929 0.358 RESID 161 (Y): HA 4.818 4.818 4.782 0.036 RESID 161 (Y): CA 56.419 56.419 56.616 -0.197 RESID 161 (Y): CB 36.961 36.961 38.830 -1.869 RESID 161 (Y): H 8.130 8.130 8.014 0.116 RESID 162 (V): HA 4.733 4.733 4.286 0.447 RESID 162 (V): CA 60.346 60.346 61.660 -1.314 RESID 162 (V): CB 38.408 38.408 36.030 2.378 RESID 163 (S): N 119.428 119.428 120.704 -1.276 RESID 163 (S): HA 4.788 4.788 4.815 -0.027 RESID 163 (S): C 173.141 173.141 173.216 -0.075 RESID 163 (S): CA 56.672 56.672 57.401 -0.729 RESID 163 (S): CB 64.650 64.650 64.149 0.501 RESID 163 (S): H 8.641 8.641 8.287 0.354 RESID 164 (I): N 123.448 123.448 125.258 -1.810 RESID 164 (I): HA 4.746 4.746 4.799 -0.053 RESID 164 (I): CA 60.629 60.629 60.535 0.094 RESID 164 (I): CB 41.311 41.311 41.534 -0.223 RESID 164 (I): H 8.496 8.496 8.484 0.012 RESID 165 (A): N 129.783 129.783 130.377 -0.594 RESID 165 (A): HA 4.870 4.870 4.816 0.054 RESID 165 (A): C 176.219 176.219 175.551 0.668 RESID 165 (A): CA 50.780 50.780 51.027 -0.247 RESID 165 (A): CB 21.348 21.348 21.034 0.314 RESID 165 (A): H 8.941 8.941 8.992 -0.051 RESID 166 (C): N 119.842 119.842 120.723 -0.881 RESID 166 (C): HA 5.552 5.552 5.375 0.177 RESID 166 (C): C 172.289 172.289 174.870 -2.581 RESID 166 (C): CA 53.119 53.119 57.195 -4.076 RESID 166 (C): CB 48.826 48.826 29.401 19.425 RESID 166 (C): H 9.049 9.049 8.484 0.565 RESID 167 (C): N 118.569 118.569 118.163 0.406 RESID 167 (C): HA 5.236 5.236 4.738 0.498 RESID 167 (C): C 173.562 173.562 173.213 0.349 RESID 167 (C): CA 55.141 55.141 58.407 -3.266 RESID 167 (C): CB 45.463 45.463 29.962 15.501 RESID 167 (C): H 9.297 9.297 8.892 0.405 RESID 168 (Q): N 118.916 118.916 120.762 -1.846 RESID 168 (Q): HA 4.830 4.830 4.404 0.426 RESID 168 (Q): C 174.362 174.362 174.730 -0.368 RESID 168 (Q): CA 55.985 55.985 55.353 0.632 RESID 168 (Q): CB 31.688 31.688 26.559 5.129 RESID 168 (Q): H 9.105 9.105 8.490 0.615 RESID 169 (T): N 110.926 110.926 111.687 -0.761 RESID 169 (T): HA 4.813 4.813 4.607 0.206 RESID 169 (T): C 173.859 173.859 174.016 -0.157 RESID 169 (T): CA 60.038 60.038 60.073 -0.035 RESID 169 (T): CB 71.377 71.377 71.559 -0.182 RESID 169 (T): H 7.540 7.540 7.391 0.149 RESID 170 (S): N 117.386 117.386 119.868 -2.482 RESID 170 (S): HA 4.850 4.850 4.341 0.509 RESID 170 (S): C 175.757 175.757 175.584 0.173 RESID 170 (S): CA 60.987 60.987 58.749 2.238 RESID 170 (S): CB 63.104 63.104 63.572 -0.468 RESID 170 (S): H 8.814 8.814 8.605 0.209 RESID 171 (L): N 116.724 116.724 119.077 -2.353 RESID 171 (L): HA 3.660 3.660 3.760 -0.100 RESID 171 (L): C 176.055 176.055 177.056 -1.001 RESID 171 (L): CA 56.025 56.025 55.562 0.464 RESID 171 (L): CB 37.288 37.288 39.317 -2.029 RESID 171 (L): H 9.570 9.570 8.548 1.022 RESID 172 (C): N 113.842 113.842 113.085 0.757 RESID 172 (C): HA 4.614 4.614 4.277 0.337 RESID 172 (C): C 174.424 174.424 174.686 -0.262 RESID 172 (C): CA 57.810 57.810 57.446 0.364 RESID 172 (C): CB 45.571 45.571 25.942 19.629 RESID 172 (C): H 8.221 8.221 7.786 0.435 RESID 173 (N): N 121.019 121.019 117.587 3.432 RESID 173 (N): HA 4.757 4.757 4.829 -0.072 RESID 173 (N): C 174.239 174.239 175.785 -1.546 RESID 173 (N): CA 51.765 51.765 53.021 -1.256 RESID 173 (N): CB 35.401 35.401 38.497 -3.096 RESID 173 (N): H 8.458 8.458 8.067 0.391 RESID 174 (H): N 115.973 115.973 120.352 -4.379 RESID 174 (H): HA 4.312 4.312 4.607 -0.295 RESID 174 (H): C 173.213 173.213 174.910 -1.697 RESID 174 (H): CA 53.844 53.844 56.079 -2.235 RESID 174 (H): CB 29.110 29.110 29.966 -0.856 RESID 174 (H): H 7.170 7.170 7.315 -0.145 N HA C CA CB H RESID 102 (W): 1.672 0.096 -0.071 -0.386 -0.047 -0.556 RESID 103 (C): -3.442 0.245 2.177 -5.445 10.738 -0.400 RESID 104 (H): 5.029 -0.530 0.950 2.991 0.791 0.720 RESID 105 (Q): 0.281 0.154 -1.361 -0.757 1.193 -0.108 RESID 106 (C): -0.528 0.016 -5.492 -4.695 11.618 0.203 RESID 107 (T): -4.854 1.328 -0.916 -5.007 2.506 -0.581 RESID 108 (G): 2.793 ----- -0.685 0.700 ----- 1.403 RESID 109 (F): -2.977 0.361 1.951 1.746 -1.127 1.208 RESID 110 (G): 3.281 ----- -2.839 0.329 ----- 1.419 RESID 111 (G): -0.847 ----- -3.572 -0.960 ----- -1.332 RESID 112 (C): -3.990 0.464 -3.051 -1.321 14.344 0.409 RESID 113 (S): -0.434 0.490 1.844 -0.800 0.090 0.519 RESID 114 (H): 7.017 -0.124 -2.528 0.754 -5.371 3.521 RESID 115 (G): 7.760 ----- -1.222 0.594 ----- 0.515 RESID 116 (S): -1.812 -0.315 -1.279 -0.103 -2.337 -0.925 RESID 117 (R): 1.766 -0.430 0.802 0.799 0.361 -0.485 RESID 118 (C): -1.914 0.627 -0.234 -6.611 11.691 0.072 RESID 119 (L): -3.093 0.137 -0.194 0.611 -0.929 -0.522 RESID 120 (R): -1.360 0.091 -0.715 -0.211 0.355 -0.103 RESID 121 (D): -2.891 0.038 -0.469 -0.418 -0.705 0.110 RESID 122 (S): -0.115 -0.070 -1.358 0.769 -0.382 -0.355 RESID 123 (T): -8.043 0.078 -0.066 1.284 0.938 0.159 RESID 124 (H): 2.798 0.230 0.376 1.881 1.377 1.004 RESID 125 (C): -2.571 0.967 1.434 -6.247 6.922 0.609 RESID 126 (V): 1.764 0.728 1.351 -0.415 0.098 0.203 RESID 127 (T): 3.840 0.357 0.087 0.465 0.766 0.327 RESID 128 (T): 2.436 0.266 -0.807 -0.710 -0.054 1.256 RESID 129 (A): -5.582 0.788 0.256 0.059 1.553 0.080 RESID 130 (T): -2.259 0.211 -1.358 0.508 -0.914 0.684 RESID 131 (R): -4.315 0.298 0.820 -1.974 -0.415 -0.271 RESID 132 (V): 1.359 0.017 0.372 0.124 -0.308 0.023 RESID 133 (L): -3.640 0.198 -0.217 -1.482 -0.562 -0.190 RESID 134 (S): 0.147 0.108 -1.567 -1.027 0.119 0.283 RESID 135 (N): -5.091 0.245 -0.448 -1.973 -0.033 -0.764 RESID 136 (T): 2.182 0.109 -0.140 -1.527 0.010 0.275 RESID 137 (E): -0.917 -0.217 -0.336 0.097 -3.159 0.483 RESID 138 (D): -4.598 0.157 -1.237 -1.160 -0.700 -0.567 RESID 139 (L): 2.340 0.052 ----- 0.183 2.177 0.402 RESID 140 (P): ----- 0.252 -0.235 -0.355 -0.947 ----- RESID 141 (L): 2.453 -0.418 -0.032 1.780 -1.641 0.282 RESID 142 (V): 2.822 0.848 -1.537 -1.395 1.593 0.673 RESID 143 (T): -4.656 0.342 -1.569 -1.614 1.188 -0.028 RESID 144 (K): -2.916 0.700 0.024 -0.626 1.862 1.137 RESID 145 (M): -5.104 0.203 1.247 0.132 -0.691 -0.174 RESID 146 (C): -2.494 0.639 1.036 -1.230 17.839 0.039 RESID 147 (H): 1.548 -0.135 -0.028 2.038 -0.168 0.320 RESID 148 (I): 4.001 0.182 ----- 2.319 1.024 0.335 RESID 149 (G): 6.058 ----- -1.492 -1.826 ----- 0.404 RESID 150 (C): -2.484 -0.091 ----- -6.273 12.214 -0.414 RESID 151 (P): ----- -0.284 ----- -0.862 -1.213 ----- RESID 152 (D): -2.894 -0.051 -0.183 -2.064 0.579 -0.577 RESID 153 (I): -3.082 -0.089 ----- 4.244 -2.064 0.610 RESID 154 (P): ----- 0.025 -0.030 0.566 -1.070 ----- RESID 155 (S): -1.115 0.042 -0.282 0.406 -0.004 -0.226 RESID 156 (L): 0.234 0.193 1.095 -0.607 -0.300 0.335 RESID 157 (G): 1.704 ----- 0.502 1.307 ----- 0.270 RESID 158 (L): -1.501 0.011 -0.874 -1.365 0.256 -0.096 RESID 159 (G): 3.667 ----- ----- -0.884 ----- -0.003 RESID 160 (P): ----- 0.165 1.133 -0.379 -0.304 ----- RESID 161 (Y): 0.358 0.036 ----- -0.197 -1.869 0.116 RESID 162 (V): ----- 0.447 ----- -1.314 2.378 ----- RESID 163 (S): -1.276 -0.027 -0.075 -0.729 0.501 0.354 RESID 164 (I): -1.810 -0.053 ----- 0.094 -0.223 0.012 RESID 165 (A): -0.594 0.054 0.668 -0.247 0.314 -0.051 RESID 166 (C): -0.881 0.177 -2.581 -4.076 19.425 0.565 RESID 167 (C): 0.406 0.498 0.349 -3.266 15.501 0.405 RESID 168 (Q): -1.846 0.426 -0.368 0.632 5.129 0.615 RESID 169 (T): -0.761 0.206 -0.157 -0.035 -0.182 0.149 RESID 170 (S): -2.482 0.509 0.173 2.238 -0.468 0.209 RESID 171 (L): -2.353 -0.100 -1.001 0.464 -2.029 1.022 RESID 172 (C): 0.757 0.337 -0.262 0.364 19.629 0.435 RESID 173 (N): 3.432 -0.072 -1.546 -1.256 -3.096 0.391 RESID 174 (H): -4.379 -0.295 -1.697 -2.235 -0.856 -0.145 DATA CS_STAT_INFO N RMS: 3.275 ppm Count: 69 Average Difference: 0.410 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 81 Average Difference: -0.136 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.411 ppm Count: 65 Average Difference: 0.441 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 2.120 ppm Count: 74 Average Difference: 0.608 +/- 2.045 ppm DATA CS_STAT_INFO CB RMS: 5.794 ppm Count: 67 Average Difference: -1.983 +/- 5.486 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 69 Average Difference: -0.240 +/- 0.676 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 115.212 8.331 RESID 101 (I): HA 4.608 4.608 4.854 -0.246 RESID 101 (I): C 172.659 172.659 173.819 -1.160 RESID 101 (I): CA 60.654 60.654 59.701 0.953 RESID 101 (I): CB 41.301 41.301 40.805 0.496 RESID 101 (I): H 8.681 8.681 8.142 0.539 RESID 102 (W): N 123.817 123.817 119.558 4.259 RESID 102 (W): HA 5.098 5.098 5.259 -0.161 RESID 102 (W): C 175.757 175.757 175.767 -0.010 RESID 102 (W): CA 55.779 55.779 56.204 -0.425 RESID 102 (W): CB 30.206 30.206 30.325 -0.119 RESID 102 (W): H 8.008 8.008 8.412 -0.404 RESID 103 (C): N 116.424 116.424 120.030 -3.606 RESID 103 (C): HA 5.095 5.095 4.822 0.273 RESID 103 (C): C 175.070 175.070 173.020 2.050 RESID 103 (C): CA 52.011 52.011 57.379 -5.368 RESID 103 (C): CB 41.944 41.944 31.295 10.649 RESID 103 (C): H 8.481 8.481 8.685 -0.204 RESID 104 (H): N 123.159 123.159 118.217 4.942 RESID 104 (H): HA 4.596 4.596 5.351 -0.755 RESID 104 (H): C 176.075 176.075 175.617 0.458 RESID 104 (H): CA 58.733 58.733 55.742 2.991 RESID 104 (H): CB 30.984 30.984 30.230 0.753 RESID 104 (H): H 9.364 9.364 8.576 0.788 RESID 105 (Q): N 123.570 123.570 121.730 1.840 RESID 105 (Q): HA 4.978 4.978 4.918 0.060 RESID 105 (Q): C 173.623 173.623 174.989 -1.366 RESID 105 (Q): CA 54.369 54.369 55.341 -0.972 RESID 105 (Q): CB 30.782 30.782 29.329 1.453 RESID 105 (Q): H 8.108 8.108 8.061 0.047 RESID 106 (C): N 118.604 118.604 118.096 0.508 RESID 106 (C): HA 4.951 4.951 4.492 0.459 RESID 106 (C): C 171.120 171.120 175.998 -4.878 RESID 106 (C): CA 53.907 53.907 58.438 -4.531 RESID 106 (C): CB 40.639 40.639 29.658 10.981 RESID 106 (C): H 8.458 8.458 8.123 0.335 RESID 107 (T): N 113.541 113.541 118.912 -5.371 RESID 107 (T): HA 5.500 5.500 4.313 1.187 RESID 107 (T): C 173.592 173.592 174.600 -1.008 RESID 107 (T): CA 60.161 60.161 62.565 -2.404 RESID 107 (T): CB 71.879 71.879 68.414 3.465 RESID 107 (T): H 8.400 8.400 8.727 -0.327 RESID 108 (G): N 110.549 110.549 111.038 -0.489 RESID 108 (G): C 171.694 171.694 175.037 -3.343 RESID 108 (G): CA 45.448 45.448 46.304 -0.856 RESID 108 (G): H 8.817 8.817 7.969 0.848 RESID 109 (F): N 120.830 120.830 120.913 -0.083 RESID 109 (F): HA 5.124 5.124 4.150 0.974 RESID 109 (F): C 177.225 177.225 176.000 1.225 RESID 109 (F): CA 58.438 58.438 58.997 -0.559 RESID 109 (F): CB 38.408 38.408 36.995 1.413 RESID 109 (F): H 8.924 8.924 7.995 0.929 RESID 110 (G): N 113.069 113.069 105.031 8.038 RESID 110 (G): C 172.546 172.546 174.925 -2.379 RESID 110 (G): CA 45.708 45.708 45.178 0.530 RESID 110 (G): H 9.442 9.442 8.133 1.309 RESID 111 (G): N 106.335 106.335 107.400 -1.065 RESID 111 (G): C 171.664 171.664 175.324 -3.660 RESID 111 (G): CA 44.256 44.256 45.242 -0.986 RESID 111 (G): H 7.095 7.095 8.130 -1.035 RESID 112 (C): N 111.804 111.804 119.713 -7.909 RESID 112 (C): HA 4.756 4.756 4.314 0.442 RESID 112 (C): C 171.027 171.027 173.675 -2.648 RESID 112 (C): CA 56.123 56.123 58.300 -2.177 RESID 112 (C): CB 41.790 41.790 27.875 13.915 RESID 112 (C): H 8.477 8.477 7.866 0.611 RESID 113 (S): N 116.083 116.083 121.087 -5.004 RESID 113 (S): HA 4.603 4.603 4.139 0.464 RESID 113 (S): C 174.536 174.536 173.076 1.460 RESID 113 (S): CA 56.493 56.493 57.408 -0.915 RESID 113 (S): CB 65.160 65.160 64.144 1.016 RESID 113 (S): H 8.693 8.693 8.399 0.294 RESID 114 (H): N 126.668 126.668 122.982 3.686 RESID 114 (H): HA 4.568 4.568 4.579 -0.011 RESID 114 (H): C 172.515 172.515 173.924 -1.409 RESID 114 (H): CA 56.887 56.887 56.136 0.751 RESID 114 (H): CB 27.276 27.276 31.235 -3.959 RESID 114 (H): H 11.587 11.587 7.935 3.652 RESID 115 (G): N 119.128 119.128 113.704 5.424 RESID 115 (G): C 173.018 173.018 173.723 -0.705 RESID 115 (G): CA 46.457 46.457 45.716 0.741 RESID 115 (G): H 9.361 9.361 8.737 0.624 RESID 116 (S): N 118.656 118.656 119.399 -0.743 RESID 116 (S): HA 4.451 4.451 5.149 -0.698 RESID 116 (S): C 171.848 171.848 173.509 -1.661 RESID 116 (S): CA 57.256 57.256 57.365 -0.109 RESID 116 (S): CB 64.697 64.697 67.102 -2.405 RESID 116 (S): H 8.151 8.151 9.111 -0.960 RESID 117 (R): N 124.682 124.682 119.540 5.142 RESID 117 (R): HA 2.954 2.954 3.543 -0.589 RESID 117 (R): C 176.671 176.671 175.869 0.802 RESID 117 (R): CA 56.755 56.755 55.838 0.917 RESID 117 (R): CB 30.117 30.117 29.891 0.226 RESID 117 (R): H 7.629 7.629 8.399 -0.770 RESID 118 (C): N 122.932 122.932 123.198 -0.266 RESID 118 (C): HA 4.874 4.874 4.326 0.548 RESID 118 (C): C 174.577 174.577 174.485 0.092 RESID 118 (C): CA 52.996 52.996 59.319 -6.323 RESID 118 (C): CB 39.297 39.297 27.895 11.402 RESID 118 (C): H 7.852 7.852 7.649 0.203 RESID 119 (L): N 120.027 120.027 122.304 -2.277 RESID 119 (L): HA 4.301 4.301 4.312 -0.011 RESID 119 (L): C 178.394 178.394 178.223 0.171 RESID 119 (L): CA 55.216 55.216 54.363 0.853 RESID 119 (L): CB 41.691 41.691 42.898 -1.207 RESID 119 (L): H 7.980 7.980 8.379 -0.399 RESID 120 (R): N 120.159 120.159 121.027 -0.868 RESID 120 (R): HA 4.038 4.038 3.932 0.106 RESID 120 (R): C 175.624 175.624 176.295 -0.671 RESID 120 (R): CA 58.416 58.416 58.317 0.099 RESID 120 (R): CB 29.988 29.988 29.858 0.130 RESID 120 (R): H 8.523 8.523 8.473 0.050 RESID 121 (D): N 115.199 115.199 115.429 -0.230 RESID 121 (D): HA 4.530 4.530 4.498 0.032 RESID 121 (D): C 175.593 175.593 175.708 -0.115 RESID 121 (D): CA 54.424 54.424 54.512 -0.088 RESID 121 (D): CB 40.034 40.034 40.362 -0.328 RESID 121 (D): H 8.252 8.252 8.135 0.117 RESID 122 (S): N 114.383 114.383 115.972 -1.589 RESID 122 (S): HA 4.124 4.124 4.355 -0.231 RESID 122 (S): C 173.264 173.264 174.161 -0.897 RESID 122 (S): CA 60.703 60.703 59.117 1.586 RESID 122 (S): CB 62.879 62.879 62.888 -0.009 RESID 122 (S): H 7.612 7.612 7.884 -0.272 RESID 123 (T): N 111.852 111.852 120.255 -8.403 RESID 123 (T): HA 4.519 4.519 4.362 0.157 RESID 123 (T): C 173.356 173.356 173.148 0.208 RESID 123 (T): CA 61.888 61.888 61.125 0.763 RESID 123 (T): CB 70.830 70.830 69.641 1.190 RESID 123 (T): H 8.413 8.413 8.213 0.200 RESID 124 (H): N 120.615 120.615 117.791 2.824 RESID 124 (H): HA 5.156 5.156 4.893 0.263 RESID 124 (H): C 174.177 174.177 173.390 0.787 RESID 124 (H): CA 56.000 56.000 55.050 0.950 RESID 124 (H): CB 34.744 34.744 33.481 1.263 RESID 124 (H): H 8.630 8.630 7.634 0.996 RESID 125 (C): N 115.755 115.755 118.626 -2.871 RESID 125 (C): HA 5.716 5.716 4.728 0.988 RESID 125 (C): C 174.906 174.906 173.857 1.049 RESID 125 (C): CA 52.172 52.172 58.533 -6.361 RESID 125 (C): CB 36.484 36.484 28.282 8.202 RESID 125 (C): H 9.102 9.102 8.534 0.568 RESID 126 (V): N 121.353 121.353 124.727 -3.374 RESID 126 (V): HA 5.199 5.199 4.395 0.804 RESID 126 (V): C 176.004 176.004 174.677 1.327 RESID 126 (V): CA 60.555 60.555 62.073 -1.518 RESID 126 (V): CB 35.605 35.605 33.278 2.327 RESID 126 (V): H 9.077 9.077 9.239 -0.162 RESID 127 (T): N 125.497 125.497 125.160 0.337 RESID 127 (T): HA 5.192 5.192 4.574 0.618 RESID 127 (T): C 173.510 173.510 174.145 -0.635 RESID 127 (T): CA 61.909 61.909 61.969 -0.060 RESID 127 (T): CB 71.018 71.018 67.672 3.345 RESID 127 (T): H 9.031 9.031 8.415 0.616 RESID 128 (T): N 121.196 121.196 118.896 2.300 RESID 128 (T): HA 5.500 5.500 4.630 0.870 RESID 128 (T): C 172.228 172.228 172.735 -0.507 RESID 128 (T): CA 59.004 59.004 60.800 -1.796 RESID 128 (T): CB 70.306 70.306 69.237 1.069 RESID 128 (T): H 9.625 9.625 8.179 1.446 RESID 129 (A): N 124.169 124.169 130.030 -5.861 RESID 129 (A): HA 5.500 5.500 5.183 0.317 RESID 129 (A): C 176.424 176.424 176.052 0.372 RESID 129 (A): CA 50.495 50.495 50.454 0.041 RESID 129 (A): CB 21.348 21.348 21.316 0.032 RESID 129 (A): H 8.539 8.539 8.370 0.169 RESID 130 (T): N 116.687 116.687 115.767 0.920 RESID 130 (T): HA 4.890 4.890 4.803 0.087 RESID 130 (T): C 172.854 172.854 174.107 -1.253 RESID 130 (T): CA 60.678 60.678 60.493 0.185 RESID 130 (T): CB 70.352 70.352 71.639 -1.287 RESID 130 (T): H 8.636 8.636 8.111 0.525 RESID 131 (R): N 124.260 124.260 125.155 -0.895 RESID 131 (R): HA 4.650 4.650 4.278 0.372 RESID 131 (R): C 175.603 175.603 175.731 -0.128 RESID 131 (R): CA 55.458 55.458 56.627 -1.169 RESID 131 (R): CB 30.755 30.755 31.096 -0.341 RESID 131 (R): H 8.540 8.540 8.727 -0.187 RESID 132 (V): N 121.349 121.349 120.319 1.030 RESID 132 (V): HA 4.232 4.232 4.263 -0.031 RESID 132 (V): C 175.727 175.727 174.635 1.092 RESID 132 (V): CA 61.835 61.835 61.025 0.810 RESID 132 (V): CB 32.636 32.636 33.238 -0.602 RESID 132 (V): H 8.430 8.430 8.397 0.033 RESID 133 (L): N 124.364 124.364 126.954 -2.590 RESID 133 (L): HA 4.452 4.452 4.290 0.162 RESID 133 (L): C 176.753 176.753 176.301 0.452 RESID 133 (L): CA 54.748 54.748 55.977 -1.229 RESID 133 (L): CB 41.873 41.873 42.136 -0.263 RESID 133 (L): H 8.246 8.246 8.221 0.025 RESID 134 (S): N 114.791 114.791 119.642 -4.851 RESID 134 (S): HA 4.490 4.490 4.612 -0.122 RESID 134 (S): C 173.900 173.900 174.906 -1.006 RESID 134 (S): CA 57.970 57.970 57.230 0.740 RESID 134 (S): CB 63.375 63.375 66.089 -2.714 RESID 134 (S): H 8.078 8.078 8.367 -0.289 RESID 135 (N): N 119.634 119.634 121.621 -1.987 RESID 135 (N): HA 4.777 4.777 4.617 0.160 RESID 135 (N): C 175.337 175.337 175.042 0.295 RESID 135 (N): CA 53.070 53.070 54.613 -1.543 RESID 135 (N): CB 38.346 38.346 38.400 -0.054 RESID 135 (N): H 8.287 8.287 8.810 -0.523 RESID 136 (T): N 112.097 112.097 110.351 1.746 RESID 136 (T): HA 4.311 4.311 4.437 -0.126 RESID 136 (T): C 174.280 174.280 172.995 1.285 RESID 136 (T): CA 62.131 62.131 61.600 0.531 RESID 136 (T): CB 69.106 69.106 69.239 -0.133 RESID 136 (T): H 8.085 8.085 7.391 0.694 RESID 137 (E): N 120.207 120.207 123.125 -2.918 RESID 137 (E): HA 4.364 4.364 4.520 -0.156 RESID 137 (E): C 175.296 175.296 175.243 0.053 RESID 137 (E): CA 55.754 55.754 55.906 -0.152 RESID 137 (E): CB 29.189 29.189 31.808 -2.619 RESID 137 (E): H 8.035 8.035 8.194 -0.159 RESID 138 (D): N 119.742 119.742 124.975 -5.233 RESID 138 (D): HA 4.605 4.605 4.704 -0.099 RESID 138 (D): C 174.978 174.978 175.907 -0.929 RESID 138 (D): CA 53.880 53.880 54.864 -0.984 RESID 138 (D): CB 40.235 40.235 41.411 -1.176 RESID 138 (D): H 8.097 8.097 8.839 -0.742 RESID 139 (L): N 121.008 121.008 116.084 4.924 RESID 139 (L): HA 4.777 4.777 4.796 -0.019 RESID 139 (L): CA 52.011 52.011 51.962 0.049 RESID 139 (L): CB 42.693 42.693 42.485 0.208 RESID 139 (L): H 8.021 8.021 7.417 0.604 RESID 140 (P): HA 4.634 4.634 4.675 -0.041 RESID 140 (P): C 175.419 175.419 175.640 -0.221 RESID 140 (P): CA 62.063 62.063 62.281 -0.218 RESID 140 (P): CB 31.890 31.890 32.781 -0.891 RESID 141 (L): N 123.715 123.715 120.525 3.190 RESID 141 (L): HA 4.176 4.176 4.523 -0.347 RESID 141 (L): C 175.870 175.870 174.958 0.912 RESID 141 (L): CA 55.190 55.190 53.672 1.518 RESID 141 (L): CB 41.678 41.678 43.410 -1.732 RESID 141 (L): H 8.569 8.569 7.987 0.582 RESID 142 (V): N 131.573 131.573 123.708 7.865 RESID 142 (V): HA 5.150 5.150 4.833 0.317 RESID 142 (V): C 174.198 174.198 175.204 -1.006 RESID 142 (V): CA 60.583 60.583 60.788 -0.205 RESID 142 (V): CB 33.230 33.230 36.004 -2.774 RESID 142 (V): H 9.005 9.005 8.445 0.560 RESID 143 (T): N 121.430 121.430 121.879 -0.449 RESID 143 (T): HA 4.967 4.967 4.564 0.403 RESID 143 (T): C 172.546 172.546 173.155 -0.609 RESID 143 (T): CA 61.343 61.343 61.942 -0.599 RESID 143 (T): CB 69.917 69.917 71.253 -1.336 RESID 143 (T): H 8.744 8.744 8.879 -0.135 RESID 144 (K): N 126.310 126.310 129.385 -3.075 RESID 144 (K): HA 5.589 5.589 5.085 0.504 RESID 144 (K): C 175.839 175.839 175.035 0.804 RESID 144 (K): CA 54.667 54.667 55.701 -1.034 RESID 144 (K): CB 35.577 35.577 33.844 1.733 RESID 144 (K): H 9.397 9.397 8.421 0.976 RESID 145 (M): N 117.942 117.942 123.675 -5.733 RESID 145 (M): HA 5.058 5.058 5.070 -0.012 RESID 145 (M): C 174.454 174.454 173.487 0.967 RESID 145 (M): CA 54.843 54.843 54.053 0.790 RESID 145 (M): CB 35.827 35.827 36.658 -0.831 RESID 145 (M): H 8.729 8.729 8.374 0.355 RESID 146 (C): N 119.031 119.031 121.028 -1.997 RESID 146 (C): HA 5.508 5.508 5.422 0.086 RESID 146 (C): C 175.029 175.029 174.660 0.369 RESID 146 (C): CA 56.669 56.669 57.447 -0.778 RESID 146 (C): CB 46.298 46.298 27.961 18.337 RESID 146 (C): H 8.642 8.642 8.633 0.009 RESID 147 (H): N 120.858 120.858 118.264 2.594 RESID 147 (H): HA 4.643 4.643 4.766 -0.123 RESID 147 (H): C 173.223 173.223 175.087 -1.864 RESID 147 (H): CA 57.601 57.601 56.280 1.321 RESID 147 (H): CB 33.820 33.820 33.944 -0.124 RESID 147 (H): H 9.423 9.423 8.763 0.660 RESID 148 (I): N 125.370 125.370 122.757 2.613 RESID 148 (I): HA 4.370 4.370 4.376 -0.006 RESID 148 (I): CA 62.538 62.538 60.882 1.656 RESID 148 (I): CB 36.096 36.096 36.079 0.017 RESID 148 (I): H 8.374 8.374 8.203 0.171 RESID 149 (G): N 118.093 118.093 111.864 6.229 RESID 149 (G): C 170.853 170.853 172.359 -1.506 RESID 149 (G): CA 43.541 43.541 44.924 -1.383 RESID 149 (G): H 8.367 8.367 7.910 0.457 RESID 150 (C): N 118.529 118.529 121.078 -2.549 RESID 150 (C): HA 4.818 4.818 4.857 -0.039 RESID 150 (C): CA 50.265 50.265 56.618 -6.353 RESID 150 (C): CB 38.752 38.752 26.110 12.642 RESID 150 (C): H 8.187 8.187 8.565 -0.378 RESID 151 (P): HA 4.344 4.344 4.556 -0.212 RESID 151 (P): CA 62.428 62.428 62.794 -0.366 RESID 151 (P): CB 31.672 31.672 32.437 -0.765 RESID 152 (D): N 117.148 117.148 120.228 -3.080 RESID 152 (D): HA 4.640 4.640 4.710 -0.070 RESID 152 (D): C 175.624 175.624 174.869 0.755 RESID 152 (D): CA 51.410 51.410 53.577 -2.167 RESID 152 (D): CB 41.691 41.691 40.640 1.051 RESID 152 (D): H 7.668 7.668 8.478 -0.810 RESID 153 (I): N 119.719 119.719 123.171 -3.452 RESID 153 (I): HA 3.913 3.913 4.520 -0.607 RESID 153 (I): CA 64.996 64.996 58.720 6.276 RESID 153 (I): CB 35.994 35.994 39.280 -3.286 RESID 153 (I): H 8.327 8.327 8.358 -0.031 RESID 154 (P): HA 4.364 4.364 4.434 -0.070 RESID 154 (P): C 178.333 178.333 177.774 0.559 RESID 154 (P): CA 65.003 65.003 64.328 0.675 RESID 154 (P): CB 30.777 30.777 31.630 -0.853 RESID 155 (S): N 112.667 112.667 114.691 -2.024 RESID 155 (S): HA 4.303 4.303 4.277 0.026 RESID 155 (S): C 175.450 175.450 175.410 0.040 RESID 155 (S): CA 60.312 60.312 60.449 -0.137 RESID 155 (S): CB 62.816 62.816 63.000 -0.184 RESID 155 (S): H 7.883 7.883 8.052 -0.169 RESID 156 (L): N 120.903 120.903 116.824 4.079 RESID 156 (L): HA 4.305 4.305 4.637 -0.332 RESID 156 (L): C 177.974 177.974 175.806 2.168 RESID 156 (L): CA 55.516 55.516 54.077 1.439 RESID 156 (L): CB 42.080 42.080 41.233 0.848 RESID 156 (L): H 7.770 7.770 7.269 0.501 RESID 157 (G): N 105.004 105.004 108.255 -3.251 RESID 157 (G): C 174.321 174.321 173.093 1.228 RESID 157 (G): CA 46.187 46.187 45.362 0.825 RESID 157 (G): H 7.666 7.666 7.761 -0.095 RESID 158 (L): N 119.534 119.534 121.587 -2.053 RESID 158 (L): HA 4.532 4.532 4.605 -0.073 RESID 158 (L): C 176.712 176.712 177.066 -0.354 RESID 158 (L): CA 53.760 53.760 54.442 -0.682 RESID 158 (L): CB 42.761 42.761 43.398 -0.636 RESID 158 (L): H 8.203 8.203 8.428 -0.225 RESID 159 (G): N 108.700 108.700 109.001 -0.301 RESID 159 (G): CA 44.416 44.416 45.117 -0.701 RESID 159 (G): H 8.055 8.055 7.862 0.193 RESID 160 (P): HA 4.376 4.376 4.389 -0.013 RESID 160 (P): C 177.112 177.112 176.476 0.636 RESID 160 (P): CA 63.311 63.311 64.115 -0.804 RESID 160 (P): CB 31.562 31.562 32.308 -0.746 RESID 161 (Y): N 119.287 119.287 121.154 -1.867 RESID 161 (Y): HA 4.818 4.818 4.588 0.230 RESID 161 (Y): CA 56.419 56.419 57.764 -1.345 RESID 161 (Y): CB 36.961 36.961 37.611 -0.650 RESID 161 (Y): H 8.130 8.130 7.940 0.190 RESID 162 (V): HA 4.733 4.733 4.376 0.357 RESID 162 (V): CA 60.346 60.346 61.229 -0.883 RESID 162 (V): CB 38.408 38.408 35.090 3.318 RESID 163 (S): N 119.428 119.428 123.986 -4.558 RESID 163 (S): HA 4.788 4.788 4.762 0.026 RESID 163 (S): C 173.141 173.141 173.251 -0.110 RESID 163 (S): CA 56.672 56.672 57.090 -0.418 RESID 163 (S): CB 64.650 64.650 64.270 0.380 RESID 163 (S): H 8.641 8.641 8.264 0.377 RESID 164 (I): N 123.448 123.448 123.549 -0.101 RESID 164 (I): HA 4.746 4.746 4.644 0.102 RESID 164 (I): CA 60.629 60.629 60.871 -0.242 RESID 164 (I): CB 41.311 41.311 40.558 0.753 RESID 164 (I): H 8.496 8.496 8.508 -0.012 RESID 165 (A): N 129.783 129.783 131.399 -1.616 RESID 165 (A): HA 4.870 4.870 4.805 0.065 RESID 165 (A): C 176.219 176.219 175.692 0.527 RESID 165 (A): CA 50.780 50.780 50.673 0.107 RESID 165 (A): CB 21.348 21.348 19.708 1.640 RESID 165 (A): H 8.941 8.941 8.756 0.185 RESID 166 (C): N 119.842 119.842 120.948 -1.106 RESID 166 (C): HA 5.552 5.552 5.362 0.190 RESID 166 (C): C 172.289 172.289 175.284 -2.995 RESID 166 (C): CA 53.119 53.119 57.437 -4.318 RESID 166 (C): CB 48.826 48.826 28.749 20.077 RESID 166 (C): H 9.049 9.049 8.539 0.510 RESID 167 (C): N 118.569 118.569 120.277 -1.708 RESID 167 (C): HA 5.236 5.236 4.908 0.328 RESID 167 (C): C 173.562 173.562 173.161 0.401 RESID 167 (C): CA 55.141 55.141 57.738 -2.597 RESID 167 (C): CB 45.463 45.463 30.724 14.739 RESID 167 (C): H 9.297 9.297 8.888 0.409 RESID 168 (Q): N 118.916 118.916 119.498 -0.582 RESID 168 (Q): HA 4.830 4.830 4.752 0.078 RESID 168 (Q): C 174.362 174.362 175.223 -0.861 RESID 168 (Q): CA 55.985 55.985 54.682 1.303 RESID 168 (Q): CB 31.688 31.688 27.105 4.582 RESID 168 (Q): H 9.105 9.105 8.651 0.454 RESID 169 (T): N 110.926 110.926 113.133 -2.207 RESID 169 (T): HA 4.813 4.813 4.513 0.300 RESID 169 (T): C 173.859 173.859 174.138 -0.279 RESID 169 (T): CA 60.038 60.038 60.021 0.017 RESID 169 (T): CB 71.377 71.377 71.704 -0.327 RESID 169 (T): H 7.540 7.540 7.472 0.068 RESID 170 (S): N 117.386 117.386 120.398 -3.012 RESID 170 (S): HA 4.850 4.850 4.279 0.571 RESID 170 (S): C 175.757 175.757 175.422 0.335 RESID 170 (S): CA 60.987 60.987 59.187 1.800 RESID 170 (S): CB 63.104 63.104 63.377 -0.273 RESID 170 (S): H 8.814 8.814 8.572 0.242 RESID 171 (L): N 116.724 116.724 118.831 -2.107 RESID 171 (L): HA 3.660 3.660 3.703 -0.043 RESID 171 (L): C 176.055 176.055 177.183 -1.128 RESID 171 (L): CA 56.025 56.025 55.509 0.516 RESID 171 (L): CB 37.288 37.288 38.778 -1.490 RESID 171 (L): H 9.570 9.570 8.524 1.046 RESID 172 (C): N 113.842 113.842 113.815 0.027 RESID 172 (C): HA 4.614 4.614 4.505 0.109 RESID 172 (C): C 174.424 174.424 174.619 -0.195 RESID 172 (C): CA 57.810 57.810 57.895 -0.085 RESID 172 (C): CB 45.571 45.571 25.801 19.770 RESID 172 (C): H 8.221 8.221 7.751 0.470 RESID 173 (N): N 121.019 121.019 117.225 3.794 RESID 173 (N): HA 4.757 4.757 4.839 -0.082 RESID 173 (N): C 174.239 174.239 175.341 -1.102 RESID 173 (N): CA 51.765 51.765 52.910 -1.145 RESID 173 (N): CB 35.401 35.401 38.935 -3.534 RESID 173 (N): H 8.458 8.458 8.042 0.416 RESID 174 (H): N 115.973 115.973 118.512 -2.539 RESID 174 (H): HA 4.312 4.312 4.700 -0.388 RESID 174 (H): C 173.213 173.213 174.755 -1.542 RESID 174 (H): CA 53.844 53.844 55.677 -1.833 RESID 174 (H): CB 29.110 29.110 30.560 -1.450 RESID 174 (H): H 7.170 7.170 7.688 -0.518 N HA C CA CB H RESID 102 (W): 4.259 -0.161 -0.010 -0.425 -0.119 -0.404 RESID 103 (C): -3.606 0.273 2.050 -5.368 10.649 -0.204 RESID 104 (H): 4.942 -0.755 0.458 2.991 0.753 0.788 RESID 105 (Q): 1.840 0.060 -1.366 -0.972 1.453 0.047 RESID 106 (C): 0.508 0.459 -4.878 -4.531 10.981 0.335 RESID 107 (T): -5.371 1.187 -1.008 -2.404 3.465 -0.327 RESID 108 (G): -0.489 ----- -3.343 -0.856 ----- 0.848 RESID 109 (F): -0.083 0.974 1.225 -0.559 1.413 0.929 RESID 110 (G): 8.038 ----- -2.379 0.530 ----- 1.309 RESID 111 (G): -1.065 ----- -3.660 -0.986 ----- -1.035 RESID 112 (C): -7.909 0.442 -2.648 -2.177 13.915 0.611 RESID 113 (S): -5.004 0.464 1.460 -0.915 1.016 0.294 RESID 114 (H): 3.686 -0.011 -1.409 0.751 -3.959 3.652 RESID 115 (G): 5.424 ----- -0.705 0.741 ----- 0.624 RESID 116 (S): -0.743 -0.698 -1.661 -0.109 -2.405 -0.960 RESID 117 (R): 5.142 -0.589 0.802 0.917 0.226 -0.770 RESID 118 (C): -0.266 0.548 0.092 -6.323 11.402 0.203 RESID 119 (L): -2.277 -0.011 0.171 0.853 -1.207 -0.399 RESID 120 (R): -0.868 0.106 -0.671 0.099 0.130 0.050 RESID 121 (D): -0.230 0.032 -0.115 -0.088 -0.328 0.117 RESID 122 (S): -1.589 -0.231 -0.897 1.586 -0.009 -0.272 RESID 123 (T): -8.403 0.157 0.208 0.763 1.190 0.200 RESID 124 (H): 2.824 0.263 0.787 0.950 1.263 0.996 RESID 125 (C): -2.871 0.988 1.049 -6.361 8.202 0.568 RESID 126 (V): -3.374 0.804 1.327 -1.518 2.327 -0.162 RESID 127 (T): 0.337 0.618 -0.635 -0.060 3.345 0.616 RESID 128 (T): 2.300 0.870 -0.507 -1.796 1.069 1.446 RESID 129 (A): -5.861 0.317 0.372 0.041 0.032 0.169 RESID 130 (T): 0.920 0.087 -1.253 0.185 -1.287 0.525 RESID 131 (R): -0.895 0.372 -0.128 -1.169 -0.341 -0.187 RESID 132 (V): 1.030 -0.031 1.092 0.810 -0.602 0.033 RESID 133 (L): -2.590 0.162 0.452 -1.229 -0.263 0.025 RESID 134 (S): -4.851 -0.122 -1.006 0.740 -2.714 -0.289 RESID 135 (N): -1.987 0.160 0.295 -1.543 -0.054 -0.523 RESID 136 (T): 1.746 -0.126 1.285 0.531 -0.133 0.694 RESID 137 (E): -2.918 -0.156 0.053 -0.152 -2.619 -0.159 RESID 138 (D): -5.233 -0.099 -0.929 -0.984 -1.176 -0.742 RESID 139 (L): 4.924 -0.019 ----- 0.049 0.208 0.604 RESID 140 (P): ----- -0.041 -0.221 -0.218 -0.891 ----- RESID 141 (L): 3.190 -0.347 0.912 1.518 -1.732 0.582 RESID 142 (V): 7.865 0.317 -1.006 -0.205 -2.774 0.560 RESID 143 (T): -0.449 0.403 -0.609 -0.599 -1.336 -0.135 RESID 144 (K): -3.075 0.504 0.804 -1.034 1.733 0.976 RESID 145 (M): -5.733 -0.012 0.967 0.790 -0.831 0.355 RESID 146 (C): -1.997 0.086 0.369 -0.778 18.337 0.009 RESID 147 (H): 2.594 -0.123 -1.864 1.321 -0.124 0.660 RESID 148 (I): 2.613 -0.006 ----- 1.656 0.017 0.171 RESID 149 (G): 6.229 ----- -1.506 -1.383 ----- 0.457 RESID 150 (C): -2.549 -0.039 ----- -6.353 12.642 -0.378 RESID 151 (P): ----- -0.212 ----- -0.366 -0.765 ----- RESID 152 (D): -3.080 -0.070 0.755 -2.167 1.051 -0.810 RESID 153 (I): -3.452 -0.607 ----- 6.276 -3.286 -0.031 RESID 154 (P): ----- -0.070 0.559 0.675 -0.853 ----- RESID 155 (S): -2.024 0.026 0.040 -0.137 -0.184 -0.169 RESID 156 (L): 4.079 -0.332 2.168 1.439 0.848 0.501 RESID 157 (G): -3.251 ----- 1.228 0.825 ----- -0.095 RESID 158 (L): -2.053 -0.073 -0.354 -0.682 -0.636 -0.225 RESID 159 (G): -0.301 ----- ----- -0.701 ----- 0.193 RESID 160 (P): ----- -0.013 0.636 -0.804 -0.746 ----- RESID 161 (Y): -1.867 0.230 ----- -1.345 -0.650 0.190 RESID 162 (V): ----- 0.357 ----- -0.883 3.318 ----- RESID 163 (S): -4.558 0.026 -0.110 -0.418 0.380 0.377 RESID 164 (I): -0.101 0.102 ----- -0.242 0.753 -0.012 RESID 165 (A): -1.616 0.065 0.527 0.107 1.640 0.185 RESID 166 (C): -1.106 0.190 -2.995 -4.318 20.077 0.510 RESID 167 (C): -1.708 0.328 0.401 -2.597 14.739 0.409 RESID 168 (Q): -0.582 0.078 -0.861 1.303 4.582 0.454 RESID 169 (T): -2.207 0.300 -0.279 0.017 -0.327 0.068 RESID 170 (S): -3.012 0.571 0.335 1.800 -0.273 0.242 RESID 171 (L): -2.107 -0.043 -1.128 0.516 -1.490 1.046 RESID 172 (C): 0.027 0.109 -0.195 -0.085 19.770 0.470 RESID 173 (N): 3.794 -0.082 -1.102 -1.145 -3.534 0.416 RESID 174 (H): -2.539 -0.388 -1.542 -1.833 -1.450 -0.518 DATA CS_STAT_INFO N RMS: 3.677 ppm Count: 69 Average Difference: 0.452 +/- 3.675 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 81 Average Difference: -0.100 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.381 ppm Count: 65 Average Difference: 0.327 +/- 1.352 ppm DATA CS_STAT_INFO CA RMS: 2.058 ppm Count: 74 Average Difference: 0.501 +/- 2.010 ppm DATA CS_STAT_INFO CB RMS: 5.855 ppm Count: 67 Average Difference: -2.005 +/- 5.542 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 69 Average Difference: -0.236 +/- 0.665 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 118.463 5.080 RESID 101 (I): HA 4.608 4.608 4.931 -0.323 RESID 101 (I): C 172.659 172.659 173.787 -1.128 RESID 101 (I): CA 60.654 60.654 59.507 1.147 RESID 101 (I): CB 41.301 41.301 41.199 0.102 RESID 101 (I): H 8.681 8.681 8.206 0.475 RESID 102 (W): N 123.817 123.817 120.218 3.599 RESID 102 (W): HA 5.098 5.098 5.057 0.041 RESID 102 (W): C 175.757 175.757 176.224 -0.467 RESID 102 (W): CA 55.779 55.779 56.687 -0.908 RESID 102 (W): CB 30.206 30.206 30.026 0.180 RESID 102 (W): H 8.008 8.008 8.402 -0.394 RESID 103 (C): N 116.424 116.424 118.503 -2.079 RESID 103 (C): HA 5.095 5.095 4.822 0.273 RESID 103 (C): C 175.070 175.070 173.561 1.509 RESID 103 (C): CA 52.011 52.011 57.706 -5.695 RESID 103 (C): CB 41.944 41.944 32.263 9.681 RESID 103 (C): H 8.481 8.481 9.005 -0.524 RESID 104 (H): N 123.159 123.159 119.257 3.902 RESID 104 (H): HA 4.596 4.596 5.342 -0.746 RESID 104 (H): C 176.075 176.075 175.198 0.877 RESID 104 (H): CA 58.733 58.733 56.028 2.705 RESID 104 (H): CB 30.984 30.984 30.747 0.237 RESID 104 (H): H 9.364 9.364 8.454 0.910 RESID 105 (Q): N 123.570 123.570 122.577 0.993 RESID 105 (Q): HA 4.978 4.978 4.779 0.199 RESID 105 (Q): C 173.623 173.623 174.921 -1.298 RESID 105 (Q): CA 54.369 54.369 55.052 -0.683 RESID 105 (Q): CB 30.782 30.782 29.499 1.283 RESID 105 (Q): H 8.108 8.108 8.151 -0.043 RESID 106 (C): N 118.604 118.604 119.756 -1.152 RESID 106 (C): HA 4.951 4.951 4.707 0.244 RESID 106 (C): C 171.120 171.120 176.475 -5.355 RESID 106 (C): CA 53.907 53.907 58.390 -4.483 RESID 106 (C): CB 40.639 40.639 29.806 10.833 RESID 106 (C): H 8.458 8.458 8.319 0.139 RESID 107 (T): N 113.541 113.541 119.189 -5.648 RESID 107 (T): HA 5.500 5.500 4.121 1.379 RESID 107 (T): C 173.592 173.592 174.689 -1.097 RESID 107 (T): CA 60.161 60.161 63.223 -3.062 RESID 107 (T): CB 71.879 71.879 68.391 3.488 RESID 107 (T): H 8.400 8.400 8.671 -0.271 RESID 108 (G): N 110.549 110.549 110.254 0.295 RESID 108 (G): C 171.694 171.694 173.439 -1.745 RESID 108 (G): CA 45.448 45.448 45.183 0.265 RESID 108 (G): H 8.817 8.817 7.424 1.393 RESID 109 (F): N 120.830 120.830 122.407 -1.577 RESID 109 (F): HA 5.124 5.124 4.821 0.303 RESID 109 (F): C 177.225 177.225 175.759 1.466 RESID 109 (F): CA 58.438 58.438 57.250 1.188 RESID 109 (F): CB 38.408 38.408 39.067 -0.659 RESID 109 (F): H 8.924 8.924 7.944 0.981 RESID 110 (G): N 113.069 113.069 107.885 5.184 RESID 110 (G): C 172.546 172.546 175.268 -2.722 RESID 110 (G): CA 45.708 45.708 44.798 0.909 RESID 110 (G): H 9.442 9.442 8.025 1.417 RESID 111 (G): N 106.335 106.335 106.987 -0.652 RESID 111 (G): C 171.664 171.664 174.785 -3.121 RESID 111 (G): CA 44.256 44.256 44.751 -0.495 RESID 111 (G): H 7.095 7.095 8.329 -1.234 RESID 112 (C): N 111.804 111.804 116.538 -4.734 RESID 112 (C): HA 4.756 4.756 4.566 0.190 RESID 112 (C): C 171.027 171.027 174.206 -3.179 RESID 112 (C): CA 56.123 56.123 57.264 -1.141 RESID 112 (C): CB 41.790 41.790 28.396 13.393 RESID 112 (C): H 8.477 8.477 7.852 0.625 RESID 113 (S): N 116.083 116.083 116.784 -0.701 RESID 113 (S): HA 4.603 4.603 4.585 0.018 RESID 113 (S): C 174.536 174.536 172.766 1.770 RESID 113 (S): CA 56.493 56.493 57.998 -1.505 RESID 113 (S): CB 65.160 65.160 64.914 0.246 RESID 113 (S): H 8.693 8.693 8.128 0.565 RESID 114 (H): N 126.668 126.668 123.277 3.391 RESID 114 (H): HA 4.568 4.568 4.717 -0.149 RESID 114 (H): C 172.515 172.515 173.810 -1.295 RESID 114 (H): CA 56.887 56.887 56.687 0.200 RESID 114 (H): CB 27.276 27.276 33.028 -5.752 RESID 114 (H): H 11.587 11.587 8.325 3.262 RESID 115 (G): N 119.128 119.128 111.742 7.386 RESID 115 (G): C 173.018 173.018 173.237 -0.219 RESID 115 (G): CA 46.457 46.457 44.799 1.658 RESID 115 (G): H 9.361 9.361 8.613 0.748 RESID 116 (S): N 118.656 118.656 118.399 0.257 RESID 116 (S): HA 4.451 4.451 4.863 -0.412 RESID 116 (S): C 171.848 171.848 173.188 -1.340 RESID 116 (S): CA 57.256 57.256 56.376 0.880 RESID 116 (S): CB 64.697 64.697 64.889 -0.192 RESID 116 (S): H 8.151 8.151 9.120 -0.969 RESID 117 (R): N 124.682 124.682 122.280 2.402 RESID 117 (R): HA 2.954 2.954 3.606 -0.652 RESID 117 (R): C 176.671 176.671 176.000 0.671 RESID 117 (R): CA 56.755 56.755 56.590 0.165 RESID 117 (R): CB 30.117 30.117 30.085 0.031 RESID 117 (R): H 7.629 7.629 8.144 -0.515 RESID 118 (C): N 122.932 122.932 122.405 0.527 RESID 118 (C): HA 4.874 4.874 4.340 0.534 RESID 118 (C): C 174.577 174.577 174.597 -0.020 RESID 118 (C): CA 52.996 52.996 58.754 -5.758 RESID 118 (C): CB 39.297 39.297 27.820 11.477 RESID 118 (C): H 7.852 7.852 7.772 0.080 RESID 119 (L): N 120.027 120.027 122.519 -2.492 RESID 119 (L): HA 4.301 4.301 4.208 0.093 RESID 119 (L): C 178.394 178.394 178.659 -0.265 RESID 119 (L): CA 55.216 55.216 54.967 0.249 RESID 119 (L): CB 41.691 41.691 42.666 -0.975 RESID 119 (L): H 7.980 7.980 8.329 -0.349 RESID 120 (R): N 120.159 120.159 124.725 -4.566 RESID 120 (R): HA 4.038 4.038 3.912 0.126 RESID 120 (R): C 175.624 175.624 176.512 -0.888 RESID 120 (R): CA 58.416 58.416 58.779 -0.363 RESID 120 (R): CB 29.988 29.988 29.524 0.464 RESID 120 (R): H 8.523 8.523 8.589 -0.066 RESID 121 (D): N 115.199 115.199 116.300 -1.101 RESID 121 (D): HA 4.530 4.530 4.489 0.041 RESID 121 (D): C 175.593 175.593 175.459 0.134 RESID 121 (D): CA 54.424 54.424 55.770 -1.346 RESID 121 (D): CB 40.034 40.034 40.600 -0.566 RESID 121 (D): H 8.252 8.252 8.260 -0.008 RESID 122 (S): N 114.383 114.383 112.520 1.863 RESID 122 (S): HA 4.124 4.124 4.260 -0.136 RESID 122 (S): C 173.264 173.264 174.365 -1.101 RESID 122 (S): CA 60.703 60.703 58.824 1.879 RESID 122 (S): CB 62.879 62.879 62.816 0.063 RESID 122 (S): H 7.612 7.612 7.277 0.335 RESID 123 (T): N 111.852 111.852 120.521 -8.669 RESID 123 (T): HA 4.519 4.519 4.555 -0.036 RESID 123 (T): C 173.356 173.356 173.497 -0.141 RESID 123 (T): CA 61.888 61.888 61.336 0.552 RESID 123 (T): CB 70.830 70.830 69.145 1.685 RESID 123 (T): H 8.413 8.413 8.368 0.045 RESID 124 (H): N 120.615 120.615 118.045 2.570 RESID 124 (H): HA 5.156 5.156 4.851 0.305 RESID 124 (H): C 174.177 174.177 173.101 1.076 RESID 124 (H): CA 56.000 56.000 55.454 0.546 RESID 124 (H): CB 34.744 34.744 33.966 0.778 RESID 124 (H): H 8.630 8.630 7.872 0.758 RESID 125 (C): N 115.755 115.755 120.036 -4.281 RESID 125 (C): HA 5.716 5.716 4.770 0.946 RESID 125 (C): C 174.906 174.906 173.599 1.307 RESID 125 (C): CA 52.172 52.172 59.291 -7.119 RESID 125 (C): CB 36.484 36.484 28.056 8.428 RESID 125 (C): H 9.102 9.102 8.497 0.605 RESID 126 (V): N 121.353 121.353 124.922 -3.569 RESID 126 (V): HA 5.199 5.199 5.145 0.054 RESID 126 (V): C 176.004 176.004 175.041 0.963 RESID 126 (V): CA 60.555 60.555 60.856 -0.301 RESID 126 (V): CB 35.605 35.605 35.632 -0.027 RESID 126 (V): H 9.077 9.077 8.615 0.462 RESID 127 (T): N 125.497 125.497 121.636 3.861 RESID 127 (T): HA 5.192 5.192 4.818 0.374 RESID 127 (T): C 173.510 173.510 173.422 0.088 RESID 127 (T): CA 61.909 61.909 61.561 0.348 RESID 127 (T): CB 71.018 71.018 70.007 1.011 RESID 127 (T): H 9.031 9.031 8.541 0.490 RESID 128 (T): N 121.196 121.196 117.072 4.124 RESID 128 (T): HA 5.500 5.500 5.310 0.190 RESID 128 (T): C 172.228 172.228 172.839 -0.611 RESID 128 (T): CA 59.004 59.004 58.753 0.251 RESID 128 (T): CB 70.306 70.306 71.379 -1.073 RESID 128 (T): H 9.625 9.625 8.872 0.753 RESID 129 (A): N 124.169 124.169 123.127 1.042 RESID 129 (A): HA 5.500 5.500 4.960 0.540 RESID 129 (A): C 176.424 176.424 175.517 0.907 RESID 129 (A): CA 50.495 50.495 51.888 -1.393 RESID 129 (A): CB 21.348 21.348 21.448 -0.100 RESID 129 (A): H 8.539 8.539 8.108 0.431 RESID 130 (T): N 116.687 116.687 115.257 1.430 RESID 130 (T): HA 4.890 4.890 4.795 0.095 RESID 130 (T): C 172.854 172.854 175.195 -2.341 RESID 130 (T): CA 60.678 60.678 60.166 0.512 RESID 130 (T): CB 70.352 70.352 71.187 -0.835 RESID 130 (T): H 8.636 8.636 8.537 0.099 RESID 131 (R): N 124.260 124.260 121.259 3.001 RESID 131 (R): HA 4.650 4.650 4.680 -0.030 RESID 131 (R): C 175.603 175.603 175.326 0.277 RESID 131 (R): CA 55.458 55.458 58.354 -2.896 RESID 131 (R): CB 30.755 30.755 32.045 -1.290 RESID 131 (R): H 8.540 8.540 8.693 -0.153 RESID 132 (V): N 121.349 121.349 115.442 5.907 RESID 132 (V): HA 4.232 4.232 4.442 -0.210 RESID 132 (V): C 175.727 175.727 175.010 0.717 RESID 132 (V): CA 61.835 61.835 61.992 -0.157 RESID 132 (V): CB 32.636 32.636 32.100 0.536 RESID 132 (V): H 8.430 8.430 7.892 0.538 RESID 133 (L): N 124.364 124.364 128.108 -3.744 RESID 133 (L): HA 4.452 4.452 4.427 0.025 RESID 133 (L): C 176.753 176.753 177.522 -0.769 RESID 133 (L): CA 54.748 54.748 56.632 -1.884 RESID 133 (L): CB 41.873 41.873 42.366 -0.493 RESID 133 (L): H 8.246 8.246 8.142 0.104 RESID 134 (S): N 114.791 114.791 113.966 0.825 RESID 134 (S): HA 4.490 4.490 4.392 0.098 RESID 134 (S): C 173.900 173.900 176.135 -2.235 RESID 134 (S): CA 57.970 57.970 59.143 -1.173 RESID 134 (S): CB 63.375 63.375 62.934 0.442 RESID 134 (S): H 8.078 8.078 8.005 0.073 RESID 135 (N): N 119.634 119.634 118.806 0.828 RESID 135 (N): HA 4.777 4.777 4.693 0.084 RESID 135 (N): C 175.337 175.337 174.811 0.526 RESID 135 (N): CA 53.070 53.070 54.594 -1.524 RESID 135 (N): CB 38.346 38.346 38.665 -0.319 RESID 135 (N): H 8.287 8.287 8.245 0.042 RESID 136 (T): N 112.097 112.097 110.010 2.087 RESID 136 (T): HA 4.311 4.311 3.978 0.333 RESID 136 (T): C 174.280 174.280 174.230 0.050 RESID 136 (T): CA 62.131 62.131 62.919 -0.787 RESID 136 (T): CB 69.106 69.106 67.699 1.407 RESID 136 (T): H 8.085 8.085 7.903 0.182 RESID 137 (E): N 120.207 120.207 120.237 -0.030 RESID 137 (E): HA 4.364 4.364 4.418 -0.054 RESID 137 (E): C 175.296 175.296 175.934 -0.638 RESID 137 (E): CA 55.754 55.754 55.973 -0.219 RESID 137 (E): CB 29.189 29.189 30.232 -1.043 RESID 137 (E): H 8.035 8.035 8.193 -0.158 RESID 138 (D): N 119.742 119.742 119.054 0.688 RESID 138 (D): HA 4.605 4.605 4.562 0.043 RESID 138 (D): C 174.978 174.978 176.622 -1.644 RESID 138 (D): CA 53.880 53.880 55.639 -1.759 RESID 138 (D): CB 40.235 40.235 40.883 -0.648 RESID 138 (D): H 8.097 8.097 8.400 -0.303 RESID 139 (L): N 121.008 121.008 118.118 2.890 RESID 139 (L): HA 4.777 4.777 4.889 -0.112 RESID 139 (L): CA 52.011 52.011 51.821 0.190 RESID 139 (L): CB 42.693 42.693 40.823 1.870 RESID 139 (L): H 8.021 8.021 7.541 0.480 RESID 140 (P): HA 4.634 4.634 4.616 0.018 RESID 140 (P): C 175.419 175.419 175.966 -0.547 RESID 140 (P): CA 62.063 62.063 62.241 -0.178 RESID 140 (P): CB 31.890 31.890 32.776 -0.886 RESID 141 (L): N 123.715 123.715 121.164 2.551 RESID 141 (L): HA 4.176 4.176 4.663 -0.487 RESID 141 (L): C 175.870 175.870 175.557 0.313 RESID 141 (L): CA 55.190 55.190 53.923 1.267 RESID 141 (L): CB 41.678 41.678 44.069 -2.391 RESID 141 (L): H 8.569 8.569 8.119 0.450 RESID 142 (V): N 131.573 131.573 126.592 4.981 RESID 142 (V): HA 5.150 5.150 4.184 0.966 RESID 142 (V): C 174.198 174.198 175.686 -1.488 RESID 142 (V): CA 60.583 60.583 62.313 -1.730 RESID 142 (V): CB 33.230 33.230 33.048 0.181 RESID 142 (V): H 9.005 9.005 8.506 0.499 RESID 143 (T): N 121.430 121.430 121.499 -0.069 RESID 143 (T): HA 4.967 4.967 4.575 0.392 RESID 143 (T): C 172.546 172.546 172.887 -0.341 RESID 143 (T): CA 61.343 61.343 61.906 -0.563 RESID 143 (T): CB 69.917 69.917 70.682 -0.765 RESID 143 (T): H 8.744 8.744 8.469 0.275 RESID 144 (K): N 126.310 126.310 127.421 -1.111 RESID 144 (K): HA 5.589 5.589 4.963 0.626 RESID 144 (K): C 175.839 175.839 175.994 -0.155 RESID 144 (K): CA 54.667 54.667 55.200 -0.533 RESID 144 (K): CB 35.577 35.577 35.332 0.245 RESID 144 (K): H 9.397 9.397 8.246 1.151 RESID 145 (M): N 117.942 117.942 118.692 -0.750 RESID 145 (M): HA 5.058 5.058 4.940 0.118 RESID 145 (M): C 174.454 174.454 173.320 1.134 RESID 145 (M): CA 54.843 54.843 54.660 0.183 RESID 145 (M): CB 35.827 35.827 35.637 0.190 RESID 145 (M): H 8.729 8.729 8.503 0.226 RESID 146 (C): N 119.031 119.031 116.700 2.331 RESID 146 (C): HA 5.508 5.508 5.364 0.144 RESID 146 (C): C 175.029 175.029 174.026 1.003 RESID 146 (C): CA 56.669 56.669 57.686 -1.017 RESID 146 (C): CB 46.298 46.298 30.654 15.643 RESID 146 (C): H 8.642 8.642 8.503 0.139 RESID 147 (H): N 120.858 120.858 118.365 2.493 RESID 147 (H): HA 4.643 4.643 4.710 -0.067 RESID 147 (H): C 173.223 173.223 173.499 -0.276 RESID 147 (H): CA 57.601 57.601 56.362 1.239 RESID 147 (H): CB 33.820 33.820 33.105 0.715 RESID 147 (H): H 9.423 9.423 8.511 0.912 RESID 148 (I): N 125.370 125.370 120.097 5.273 RESID 148 (I): HA 4.370 4.370 4.328 0.042 RESID 148 (I): CA 62.538 62.538 62.263 0.275 RESID 148 (I): CB 36.096 36.096 36.382 -0.286 RESID 148 (I): H 8.374 8.374 8.097 0.277 RESID 149 (G): N 118.093 118.093 110.078 8.015 RESID 149 (G): C 170.853 170.853 172.450 -1.597 RESID 149 (G): CA 43.541 43.541 45.071 -1.530 RESID 149 (G): H 8.367 8.367 7.944 0.423 RESID 150 (C): N 118.529 118.529 120.996 -2.467 RESID 150 (C): HA 4.818 4.818 4.825 -0.007 RESID 150 (C): CA 50.265 50.265 57.174 -6.909 RESID 150 (C): CB 38.752 38.752 26.109 12.643 RESID 150 (C): H 8.187 8.187 8.301 -0.114 RESID 151 (P): HA 4.344 4.344 4.604 -0.260 RESID 151 (P): CA 62.428 62.428 62.669 -0.241 RESID 151 (P): CB 31.672 31.672 32.221 -0.549 RESID 152 (D): N 117.148 117.148 118.702 -1.554 RESID 152 (D): HA 4.640 4.640 4.748 -0.108 RESID 152 (D): C 175.624 175.624 174.632 0.992 RESID 152 (D): CA 51.410 51.410 53.416 -2.006 RESID 152 (D): CB 41.691 41.691 42.496 -0.805 RESID 152 (D): H 7.668 7.668 8.271 -0.603 RESID 153 (I): N 119.719 119.719 123.481 -3.762 RESID 153 (I): HA 3.913 3.913 4.499 -0.586 RESID 153 (I): CA 64.996 64.996 57.922 7.074 RESID 153 (I): CB 35.994 35.994 38.104 -2.110 RESID 153 (I): H 8.327 8.327 8.443 -0.116 RESID 154 (P): HA 4.364 4.364 4.442 -0.078 RESID 154 (P): C 178.333 178.333 178.246 0.087 RESID 154 (P): CA 65.003 65.003 64.407 0.596 RESID 154 (P): CB 30.777 30.777 32.118 -1.341 RESID 155 (S): N 112.667 112.667 113.867 -1.200 RESID 155 (S): HA 4.303 4.303 4.353 -0.050 RESID 155 (S): C 175.450 175.450 175.221 0.229 RESID 155 (S): CA 60.312 60.312 59.292 1.020 RESID 155 (S): CB 62.816 62.816 62.858 -0.041 RESID 155 (S): H 7.883 7.883 8.331 -0.448 RESID 156 (L): N 120.903 120.903 121.317 -0.414 RESID 156 (L): HA 4.305 4.305 4.333 -0.028 RESID 156 (L): C 177.974 177.974 175.685 2.289 RESID 156 (L): CA 55.516 55.516 54.981 0.535 RESID 156 (L): CB 42.080 42.080 42.421 -0.341 RESID 156 (L): H 7.770 7.770 7.298 0.472 RESID 157 (G): N 105.004 105.004 105.997 -0.993 RESID 157 (G): C 174.321 174.321 174.275 0.046 RESID 157 (G): CA 46.187 46.187 45.177 1.010 RESID 157 (G): H 7.666 7.666 7.520 0.146 RESID 158 (L): N 119.534 119.534 121.917 -2.383 RESID 158 (L): HA 4.532 4.532 4.823 -0.291 RESID 158 (L): C 176.712 176.712 177.808 -1.096 RESID 158 (L): CA 53.760 53.760 53.625 0.135 RESID 158 (L): CB 42.761 42.761 42.483 0.278 RESID 158 (L): H 8.203 8.203 7.830 0.372 RESID 159 (G): N 108.700 108.700 109.761 -1.061 RESID 159 (G): CA 44.416 44.416 46.691 -2.275 RESID 159 (G): H 8.055 8.055 8.473 -0.418 RESID 160 (P): HA 4.376 4.376 4.269 0.107 RESID 160 (P): C 177.112 177.112 176.204 0.908 RESID 160 (P): CA 63.311 63.311 64.405 -1.094 RESID 160 (P): CB 31.562 31.562 32.267 -0.704 RESID 161 (Y): N 119.287 119.287 115.264 4.023 RESID 161 (Y): HA 4.818 4.818 4.625 0.193 RESID 161 (Y): CA 56.419 56.419 57.286 -0.867 RESID 161 (Y): CB 36.961 36.961 42.046 -5.085 RESID 161 (Y): H 8.130 8.130 7.867 0.263 RESID 162 (V): HA 4.733 4.733 4.302 0.431 RESID 162 (V): CA 60.346 60.346 61.502 -1.156 RESID 162 (V): CB 38.408 38.408 33.349 5.059 RESID 163 (S): N 119.428 119.428 125.160 -5.732 RESID 163 (S): HA 4.788 4.788 4.767 0.021 RESID 163 (S): C 173.141 173.141 173.027 0.114 RESID 163 (S): CA 56.672 56.672 57.493 -0.821 RESID 163 (S): CB 64.650 64.650 63.449 1.202 RESID 163 (S): H 8.641 8.641 8.668 -0.027 RESID 164 (I): N 123.448 123.448 124.432 -0.984 RESID 164 (I): HA 4.746 4.746 4.625 0.121 RESID 164 (I): CA 60.629 60.629 59.030 1.599 RESID 164 (I): CB 41.311 41.311 41.165 0.146 RESID 164 (I): H 8.496 8.496 8.541 -0.045 RESID 165 (A): N 129.783 129.783 128.743 1.040 RESID 165 (A): HA 4.870 4.870 4.753 0.117 RESID 165 (A): C 176.219 176.219 175.884 0.335 RESID 165 (A): CA 50.780 50.780 51.410 -0.631 RESID 165 (A): CB 21.348 21.348 20.696 0.652 RESID 165 (A): H 8.941 8.941 8.413 0.528 RESID 166 (C): N 119.842 119.842 121.997 -2.155 RESID 166 (C): HA 5.552 5.552 5.157 0.395 RESID 166 (C): C 172.289 172.289 175.414 -3.125 RESID 166 (C): CA 53.119 53.119 56.939 -3.820 RESID 166 (C): CB 48.826 48.826 26.431 22.395 RESID 166 (C): H 9.049 9.049 8.559 0.490 RESID 167 (C): N 118.569 118.569 122.456 -3.887 RESID 167 (C): HA 5.236 5.236 4.935 0.301 RESID 167 (C): C 173.562 173.562 174.572 -1.010 RESID 167 (C): CA 55.141 55.141 57.986 -2.845 RESID 167 (C): CB 45.463 45.463 30.603 14.860 RESID 167 (C): H 9.297 9.297 9.023 0.274 RESID 168 (Q): N 118.916 118.916 121.008 -2.092 RESID 168 (Q): HA 4.830 4.830 4.363 0.467 RESID 168 (Q): C 174.362 174.362 174.815 -0.453 RESID 168 (Q): CA 55.985 55.985 55.683 0.302 RESID 168 (Q): CB 31.688 31.688 27.217 4.471 RESID 168 (Q): H 9.105 9.105 8.644 0.461 RESID 169 (T): N 110.926 110.926 112.226 -1.300 RESID 169 (T): HA 4.813 4.813 4.576 0.237 RESID 169 (T): C 173.859 173.859 174.057 -0.198 RESID 169 (T): CA 60.038 60.038 60.264 -0.226 RESID 169 (T): CB 71.377 71.377 71.430 -0.053 RESID 169 (T): H 7.540 7.540 7.554 -0.014 RESID 170 (S): N 117.386 117.386 120.324 -2.938 RESID 170 (S): HA 4.850 4.850 4.365 0.485 RESID 170 (S): C 175.757 175.757 175.493 0.264 RESID 170 (S): CA 60.987 60.987 59.692 1.295 RESID 170 (S): CB 63.104 63.104 63.340 -0.236 RESID 170 (S): H 8.814 8.814 8.629 0.185 RESID 171 (L): N 116.724 116.724 119.373 -2.649 RESID 171 (L): HA 3.660 3.660 3.950 -0.290 RESID 171 (L): C 176.055 176.055 177.674 -1.619 RESID 171 (L): CA 56.025 56.025 55.334 0.691 RESID 171 (L): CB 37.288 37.288 38.952 -1.663 RESID 171 (L): H 9.570 9.570 8.482 1.088 RESID 172 (C): N 113.842 113.842 114.408 -0.566 RESID 172 (C): HA 4.614 4.614 4.518 0.096 RESID 172 (C): C 174.424 174.424 175.046 -0.622 RESID 172 (C): CA 57.810 57.810 57.823 -0.013 RESID 172 (C): CB 45.571 45.571 25.808 19.763 RESID 172 (C): H 8.221 8.221 7.948 0.273 RESID 173 (N): N 121.019 121.019 117.933 3.086 RESID 173 (N): HA 4.757 4.757 4.840 -0.083 RESID 173 (N): C 174.239 174.239 175.801 -1.562 RESID 173 (N): CA 51.765 51.765 54.398 -2.633 RESID 173 (N): CB 35.401 35.401 39.105 -3.704 RESID 173 (N): H 8.458 8.458 8.357 0.101 RESID 174 (H): N 115.973 115.973 119.048 -3.075 RESID 174 (H): HA 4.312 4.312 4.499 -0.187 RESID 174 (H): C 173.213 173.213 175.212 -1.999 RESID 174 (H): CA 53.844 53.844 55.422 -1.578 RESID 174 (H): CB 29.110 29.110 31.035 -1.925 RESID 174 (H): H 7.170 7.170 7.680 -0.510 N HA C CA CB H RESID 102 (W): 3.599 0.041 -0.467 -0.908 0.180 -0.394 RESID 103 (C): -2.079 0.273 1.509 -5.695 9.681 -0.524 RESID 104 (H): 3.902 -0.746 0.877 2.705 0.237 0.910 RESID 105 (Q): 0.993 0.199 -1.298 -0.683 1.283 -0.043 RESID 106 (C): -1.152 0.244 -5.355 -4.483 10.833 0.139 RESID 107 (T): -5.648 1.379 -1.097 -3.062 3.488 -0.271 RESID 108 (G): 0.295 ----- -1.745 0.265 ----- 1.393 RESID 109 (F): -1.577 0.303 1.466 1.188 -0.659 0.981 RESID 110 (G): 5.184 ----- -2.722 0.909 ----- 1.417 RESID 111 (G): -0.652 ----- -3.121 -0.495 ----- -1.234 RESID 112 (C): -4.734 0.190 -3.179 -1.141 13.393 0.625 RESID 113 (S): -0.701 0.018 1.770 -1.505 0.246 0.565 RESID 114 (H): 3.391 -0.149 -1.295 0.200 -5.752 3.262 RESID 115 (G): 7.386 ----- -0.219 1.658 ----- 0.748 RESID 116 (S): 0.257 -0.412 -1.340 0.880 -0.192 -0.969 RESID 117 (R): 2.402 -0.652 0.671 0.165 0.031 -0.515 RESID 118 (C): 0.527 0.534 -0.020 -5.758 11.477 0.080 RESID 119 (L): -2.492 0.093 -0.265 0.249 -0.975 -0.349 RESID 120 (R): -4.566 0.126 -0.888 -0.363 0.464 -0.066 RESID 121 (D): -1.101 0.041 0.134 -1.346 -0.566 -0.008 RESID 122 (S): 1.863 -0.136 -1.101 1.879 0.063 0.335 RESID 123 (T): -8.669 -0.036 -0.141 0.552 1.685 0.045 RESID 124 (H): 2.570 0.305 1.076 0.546 0.778 0.758 RESID 125 (C): -4.281 0.946 1.307 -7.119 8.428 0.605 RESID 126 (V): -3.569 0.054 0.963 -0.301 -0.027 0.462 RESID 127 (T): 3.861 0.374 0.088 0.348 1.011 0.490 RESID 128 (T): 4.124 0.190 -0.611 0.251 -1.073 0.753 RESID 129 (A): 1.042 0.540 0.907 -1.393 -0.100 0.431 RESID 130 (T): 1.430 0.095 -2.341 0.512 -0.835 0.099 RESID 131 (R): 3.001 -0.030 0.277 -2.896 -1.290 -0.153 RESID 132 (V): 5.907 -0.210 0.717 -0.157 0.536 0.538 RESID 133 (L): -3.744 0.025 -0.769 -1.884 -0.493 0.104 RESID 134 (S): 0.825 0.098 -2.235 -1.173 0.442 0.073 RESID 135 (N): 0.828 0.084 0.526 -1.524 -0.319 0.042 RESID 136 (T): 2.087 0.333 0.050 -0.787 1.407 0.182 RESID 137 (E): -0.030 -0.054 -0.638 -0.219 -1.043 -0.158 RESID 138 (D): 0.688 0.043 -1.644 -1.759 -0.648 -0.303 RESID 139 (L): 2.890 -0.112 ----- 0.190 1.870 0.480 RESID 140 (P): ----- 0.018 -0.547 -0.178 -0.886 ----- RESID 141 (L): 2.551 -0.487 0.313 1.267 -2.391 0.450 RESID 142 (V): 4.981 0.966 -1.488 -1.730 0.181 0.499 RESID 143 (T): -0.069 0.392 -0.341 -0.563 -0.765 0.275 RESID 144 (K): -1.111 0.626 -0.155 -0.533 0.245 1.151 RESID 145 (M): -0.750 0.118 1.134 0.183 0.190 0.226 RESID 146 (C): 2.331 0.144 1.003 -1.017 15.643 0.139 RESID 147 (H): 2.493 -0.067 -0.276 1.239 0.715 0.912 RESID 148 (I): 5.273 0.042 ----- 0.275 -0.286 0.277 RESID 149 (G): 8.015 ----- -1.597 -1.530 ----- 0.423 RESID 150 (C): -2.467 -0.007 ----- -6.909 12.643 -0.114 RESID 151 (P): ----- -0.260 ----- -0.241 -0.549 ----- RESID 152 (D): -1.554 -0.108 0.992 -2.006 -0.805 -0.603 RESID 153 (I): -3.762 -0.586 ----- 7.074 -2.110 -0.116 RESID 154 (P): ----- -0.078 0.087 0.596 -1.341 ----- RESID 155 (S): -1.200 -0.050 0.229 1.020 -0.041 -0.448 RESID 156 (L): -0.414 -0.028 2.289 0.535 -0.341 0.472 RESID 157 (G): -0.993 ----- 0.046 1.010 ----- 0.146 RESID 158 (L): -2.383 -0.291 -1.096 0.135 0.278 0.372 RESID 159 (G): -1.061 ----- ----- -2.275 ----- -0.418 RESID 160 (P): ----- 0.107 0.908 -1.094 -0.704 ----- RESID 161 (Y): 4.023 0.193 ----- -0.867 -5.085 0.263 RESID 162 (V): ----- 0.431 ----- -1.156 5.059 ----- RESID 163 (S): -5.732 0.021 0.114 -0.821 1.202 -0.027 RESID 164 (I): -0.984 0.121 ----- 1.599 0.146 -0.045 RESID 165 (A): 1.040 0.117 0.335 -0.631 0.652 0.528 RESID 166 (C): -2.155 0.395 -3.125 -3.820 22.395 0.490 RESID 167 (C): -3.887 0.301 -1.010 -2.845 14.860 0.274 RESID 168 (Q): -2.092 0.467 -0.453 0.302 4.471 0.461 RESID 169 (T): -1.300 0.237 -0.198 -0.226 -0.053 -0.014 RESID 170 (S): -2.938 0.485 0.264 1.295 -0.236 0.185 RESID 171 (L): -2.649 -0.290 -1.619 0.691 -1.663 1.088 RESID 172 (C): -0.566 0.096 -0.622 -0.013 19.763 0.273 RESID 173 (N): 3.086 -0.083 -1.562 -2.633 -3.704 0.101 RESID 174 (H): -3.075 -0.187 -1.999 -1.578 -1.925 -0.510 DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 69 Average Difference: -0.171 +/- 3.317 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 81 Average Difference: -0.114 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.438 ppm Count: 65 Average Difference: 0.456 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 2.190 ppm Count: 74 Average Difference: 0.628 +/- 2.112 ppm DATA CS_STAT_INFO CB RMS: 5.840 ppm Count: 67 Average Difference: -1.929 +/- 5.554 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 69 Average Difference: -0.257 +/- 0.622 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 119.977 3.566 RESID 101 (I): HA 4.608 4.608 4.955 -0.347 RESID 101 (I): C 172.659 172.659 173.767 -1.108 RESID 101 (I): CA 60.654 60.654 60.104 0.550 RESID 101 (I): CB 41.301 41.301 41.197 0.104 RESID 101 (I): H 8.681 8.681 8.419 0.262 RESID 102 (W): N 123.817 123.817 120.612 3.205 RESID 102 (W): HA 5.098 5.098 5.328 -0.230 RESID 102 (W): C 175.757 175.757 175.753 0.004 RESID 102 (W): CA 55.779 55.779 55.788 -0.010 RESID 102 (W): CB 30.206 30.206 30.536 -0.330 RESID 102 (W): H 8.008 8.008 8.434 -0.426 RESID 103 (C): N 116.424 116.424 120.042 -3.618 RESID 103 (C): HA 5.095 5.095 4.786 0.309 RESID 103 (C): C 175.070 175.070 173.240 1.830 RESID 103 (C): CA 52.011 52.011 57.362 -5.351 RESID 103 (C): CB 41.944 41.944 31.915 10.029 RESID 103 (C): H 8.481 8.481 8.991 -0.510 RESID 104 (H): N 123.159 123.159 118.485 4.674 RESID 104 (H): HA 4.596 4.596 5.105 -0.509 RESID 104 (H): C 176.075 176.075 175.327 0.748 RESID 104 (H): CA 58.733 58.733 55.380 3.353 RESID 104 (H): CB 30.984 30.984 30.355 0.629 RESID 104 (H): H 9.364 9.364 8.629 0.735 RESID 105 (Q): N 123.570 123.570 121.878 1.692 RESID 105 (Q): HA 4.978 4.978 4.715 0.263 RESID 105 (Q): C 173.623 173.623 174.916 -1.293 RESID 105 (Q): CA 54.369 54.369 55.094 -0.725 RESID 105 (Q): CB 30.782 30.782 29.596 1.187 RESID 105 (Q): H 8.108 8.108 8.027 0.081 RESID 106 (C): N 118.604 118.604 119.428 -0.824 RESID 106 (C): HA 4.951 4.951 4.619 0.332 RESID 106 (C): C 171.120 171.120 176.696 -5.576 RESID 106 (C): CA 53.907 53.907 58.992 -5.085 RESID 106 (C): CB 40.639 40.639 29.561 11.079 RESID 106 (C): H 8.458 8.458 8.225 0.233 RESID 107 (T): N 113.541 113.541 117.518 -3.977 RESID 107 (T): HA 5.500 5.500 4.144 1.356 RESID 107 (T): C 173.592 173.592 175.215 -1.623 RESID 107 (T): CA 60.161 60.161 66.292 -6.131 RESID 107 (T): CB 71.879 71.879 69.239 2.640 RESID 107 (T): H 8.400 8.400 8.909 -0.509 RESID 108 (G): N 110.549 110.549 106.485 4.064 RESID 108 (G): C 171.694 171.694 173.450 -1.756 RESID 108 (G): CA 45.448 45.448 44.661 0.787 RESID 108 (G): H 8.817 8.817 7.669 1.148 RESID 109 (F): N 120.830 120.830 121.536 -0.706 RESID 109 (F): HA 5.124 5.124 4.147 0.977 RESID 109 (F): C 177.225 177.225 176.001 1.224 RESID 109 (F): CA 58.438 58.438 58.919 -0.481 RESID 109 (F): CB 38.408 38.408 36.574 1.835 RESID 109 (F): H 8.924 8.924 8.473 0.451 RESID 110 (G): N 113.069 113.069 105.235 7.834 RESID 110 (G): C 172.546 172.546 174.551 -2.005 RESID 110 (G): CA 45.708 45.708 44.984 0.724 RESID 110 (G): H 9.442 9.442 7.948 1.494 RESID 111 (G): N 106.335 106.335 108.058 -1.723 RESID 111 (G): C 171.664 171.664 174.220 -2.556 RESID 111 (G): CA 44.256 44.256 44.494 -0.238 RESID 111 (G): H 7.095 7.095 7.195 -0.100 RESID 112 (C): N 111.804 111.804 119.916 -8.112 RESID 112 (C): HA 4.756 4.756 4.365 0.391 RESID 112 (C): C 171.027 171.027 173.766 -2.739 RESID 112 (C): CA 56.123 56.123 58.836 -2.712 RESID 112 (C): CB 41.790 41.790 27.706 14.084 RESID 112 (C): H 8.477 8.477 7.992 0.485 RESID 113 (S): N 116.083 116.083 120.883 -4.800 RESID 113 (S): HA 4.603 4.603 4.091 0.512 RESID 113 (S): C 174.536 174.536 173.213 1.323 RESID 113 (S): CA 56.493 56.493 57.535 -1.042 RESID 113 (S): CB 65.160 65.160 64.840 0.321 RESID 113 (S): H 8.693 8.693 8.196 0.497 RESID 114 (H): N 126.668 126.668 121.021 5.647 RESID 114 (H): HA 4.568 4.568 4.608 -0.040 RESID 114 (H): C 172.515 172.515 174.736 -2.221 RESID 114 (H): CA 56.887 56.887 56.163 0.724 RESID 114 (H): CB 27.276 27.276 32.106 -4.830 RESID 114 (H): H 11.587 11.587 8.135 3.452 RESID 115 (G): N 119.128 119.128 112.675 6.453 RESID 115 (G): C 173.018 173.018 173.448 -0.430 RESID 115 (G): CA 46.457 46.457 45.924 0.533 RESID 115 (G): H 9.361 9.361 8.813 0.548 RESID 116 (S): N 118.656 118.656 118.725 -0.069 RESID 116 (S): HA 4.451 4.451 4.937 -0.486 RESID 116 (S): C 171.848 171.848 172.907 -1.059 RESID 116 (S): CA 57.256 57.256 56.468 0.788 RESID 116 (S): CB 64.697 64.697 64.988 -0.291 RESID 116 (S): H 8.151 8.151 9.086 -0.935 RESID 117 (R): N 124.682 124.682 118.996 5.686 RESID 117 (R): HA 2.954 2.954 3.376 -0.422 RESID 117 (R): C 176.671 176.671 175.496 1.175 RESID 117 (R): CA 56.755 56.755 54.919 1.836 RESID 117 (R): CB 30.117 30.117 29.691 0.426 RESID 117 (R): H 7.629 7.629 7.775 -0.146 RESID 118 (C): N 122.932 122.932 120.910 2.022 RESID 118 (C): HA 4.874 4.874 4.420 0.454 RESID 118 (C): C 174.577 174.577 174.331 0.246 RESID 118 (C): CA 52.996 52.996 58.877 -5.881 RESID 118 (C): CB 39.297 39.297 28.766 10.531 RESID 118 (C): H 7.852 7.852 7.796 0.056 RESID 119 (L): N 120.027 120.027 122.034 -2.007 RESID 119 (L): HA 4.301 4.301 4.275 0.026 RESID 119 (L): C 178.394 178.394 178.322 0.072 RESID 119 (L): CA 55.216 55.216 54.661 0.555 RESID 119 (L): CB 41.691 41.691 42.515 -0.824 RESID 119 (L): H 7.980 7.980 8.463 -0.483 RESID 120 (R): N 120.159 120.159 122.606 -2.447 RESID 120 (R): HA 4.038 4.038 3.832 0.206 RESID 120 (R): C 175.624 175.624 177.722 -2.098 RESID 120 (R): CA 58.416 58.416 60.119 -1.703 RESID 120 (R): CB 29.988 29.988 29.918 0.070 RESID 120 (R): H 8.523 8.523 8.742 -0.219 RESID 121 (D): N 115.199 115.199 114.964 0.235 RESID 121 (D): HA 4.530 4.530 4.354 0.176 RESID 121 (D): C 175.593 175.593 176.517 -0.924 RESID 121 (D): CA 54.424 54.424 56.152 -1.728 RESID 121 (D): CB 40.034 40.034 40.205 -0.170 RESID 121 (D): H 8.252 8.252 8.299 -0.047 RESID 122 (S): N 114.383 114.383 113.422 0.961 RESID 122 (S): HA 4.124 4.124 4.541 -0.417 RESID 122 (S): C 173.264 173.264 174.492 -1.228 RESID 122 (S): CA 60.703 60.703 57.728 2.975 RESID 122 (S): CB 62.879 62.879 62.503 0.376 RESID 122 (S): H 7.612 7.612 7.702 -0.090 RESID 123 (T): N 111.852 111.852 121.667 -9.815 RESID 123 (T): HA 4.519 4.519 4.498 0.021 RESID 123 (T): C 173.356 173.356 174.173 -0.817 RESID 123 (T): CA 61.888 61.888 62.282 -0.394 RESID 123 (T): CB 70.830 70.830 69.290 1.540 RESID 123 (T): H 8.413 8.413 8.279 0.134 RESID 124 (H): N 120.615 120.615 118.706 1.909 RESID 124 (H): HA 5.156 5.156 5.023 0.133 RESID 124 (H): C 174.177 174.177 173.886 0.291 RESID 124 (H): CA 56.000 56.000 54.951 1.049 RESID 124 (H): CB 34.744 34.744 34.160 0.584 RESID 124 (H): H 8.630 8.630 8.274 0.356 RESID 125 (C): N 115.755 115.755 118.397 -2.642 RESID 125 (C): HA 5.716 5.716 4.834 0.882 RESID 125 (C): C 174.906 174.906 173.483 1.423 RESID 125 (C): CA 52.172 52.172 58.736 -6.564 RESID 125 (C): CB 36.484 36.484 29.260 7.224 RESID 125 (C): H 9.102 9.102 8.449 0.653 RESID 126 (V): N 121.353 121.353 122.771 -1.418 RESID 126 (V): HA 5.199 5.199 5.426 -0.227 RESID 126 (V): C 176.004 176.004 175.253 0.751 RESID 126 (V): CA 60.555 60.555 60.016 0.539 RESID 126 (V): CB 35.605 35.605 35.470 0.135 RESID 126 (V): H 9.077 9.077 8.523 0.554 RESID 127 (T): N 125.497 125.497 119.264 6.233 RESID 127 (T): HA 5.192 5.192 4.896 0.296 RESID 127 (T): C 173.510 173.510 173.273 0.237 RESID 127 (T): CA 61.909 61.909 61.445 0.464 RESID 127 (T): CB 71.018 71.018 71.799 -0.781 RESID 127 (T): H 9.031 9.031 8.362 0.669 RESID 128 (T): N 121.196 121.196 115.997 5.199 RESID 128 (T): HA 5.500 5.500 5.358 0.142 RESID 128 (T): C 172.228 172.228 172.504 -0.276 RESID 128 (T): CA 59.004 59.004 59.568 -0.564 RESID 128 (T): CB 70.306 70.306 70.919 -0.613 RESID 128 (T): H 9.625 9.625 8.437 1.188 RESID 129 (A): N 124.169 124.169 127.873 -3.704 RESID 129 (A): HA 5.500 5.500 5.507 -0.007 RESID 129 (A): C 176.424 176.424 175.582 0.842 RESID 129 (A): CA 50.495 50.495 50.150 0.345 RESID 129 (A): CB 21.348 21.348 22.391 -1.043 RESID 129 (A): H 8.539 8.539 8.381 0.158 RESID 130 (T): N 116.687 116.687 118.126 -1.439 RESID 130 (T): HA 4.890 4.890 4.747 0.143 RESID 130 (T): C 172.854 172.854 174.910 -2.056 RESID 130 (T): CA 60.678 60.678 61.596 -0.918 RESID 130 (T): CB 70.352 70.352 70.826 -0.474 RESID 130 (T): H 8.636 8.636 8.761 -0.125 RESID 131 (R): N 124.260 124.260 126.966 -2.706 RESID 131 (R): HA 4.650 4.650 4.272 0.378 RESID 131 (R): C 175.603 175.603 176.069 -0.466 RESID 131 (R): CA 55.458 55.458 57.087 -1.629 RESID 131 (R): CB 30.755 30.755 29.838 0.917 RESID 131 (R): H 8.540 8.540 8.667 -0.127 RESID 132 (V): N 121.349 121.349 116.258 5.091 RESID 132 (V): HA 4.232 4.232 3.725 0.507 RESID 132 (V): C 175.727 175.727 176.564 -0.837 RESID 132 (V): CA 61.835 61.835 62.480 -0.645 RESID 132 (V): CB 32.636 32.636 30.397 2.239 RESID 132 (V): H 8.430 8.430 7.780 0.650 RESID 133 (L): N 124.364 124.364 117.229 7.135 RESID 133 (L): HA 4.452 4.452 4.279 0.173 RESID 133 (L): C 176.753 176.753 177.411 -0.658 RESID 133 (L): CA 54.748 54.748 56.999 -2.251 RESID 133 (L): CB 41.873 41.873 41.755 0.118 RESID 133 (L): H 8.246 8.246 7.949 0.297 RESID 134 (S): N 114.791 114.791 114.333 0.458 RESID 134 (S): HA 4.490 4.490 4.331 0.159 RESID 134 (S): C 173.900 173.900 174.755 -0.855 RESID 134 (S): CA 57.970 57.970 58.392 -0.422 RESID 134 (S): CB 63.375 63.375 63.232 0.143 RESID 134 (S): H 8.078 8.078 8.017 0.061 RESID 135 (N): N 119.634 119.634 117.198 2.436 RESID 135 (N): HA 4.777 4.777 4.532 0.245 RESID 135 (N): C 175.337 175.337 175.316 0.021 RESID 135 (N): CA 53.070 53.070 54.381 -1.311 RESID 135 (N): CB 38.346 38.346 37.542 0.804 RESID 135 (N): H 8.287 8.287 7.826 0.461 RESID 136 (T): N 112.097 112.097 107.301 4.796 RESID 136 (T): HA 4.311 4.311 4.185 0.126 RESID 136 (T): C 174.280 174.280 174.155 0.125 RESID 136 (T): CA 62.131 62.131 62.980 -0.849 RESID 136 (T): CB 69.106 69.106 69.127 -0.021 RESID 136 (T): H 8.085 8.085 7.991 0.094 RESID 137 (E): N 120.207 120.207 120.384 -0.177 RESID 137 (E): HA 4.364 4.364 4.480 -0.116 RESID 137 (E): C 175.296 175.296 175.331 -0.035 RESID 137 (E): CA 55.754 55.754 55.145 0.609 RESID 137 (E): CB 29.189 29.189 32.745 -3.556 RESID 137 (E): H 8.035 8.035 7.518 0.517 RESID 138 (D): N 119.742 119.742 118.793 0.949 RESID 138 (D): HA 4.605 4.605 4.617 -0.012 RESID 138 (D): C 174.978 174.978 175.774 -0.796 RESID 138 (D): CA 53.880 53.880 54.874 -0.994 RESID 138 (D): CB 40.235 40.235 41.453 -1.218 RESID 138 (D): H 8.097 8.097 8.619 -0.522 RESID 139 (L): N 121.008 121.008 117.688 3.320 RESID 139 (L): HA 4.777 4.777 4.881 -0.104 RESID 139 (L): CA 52.011 52.011 51.482 0.529 RESID 139 (L): CB 42.693 42.693 42.462 0.231 RESID 139 (L): H 8.021 8.021 7.283 0.738 RESID 140 (P): HA 4.634 4.634 4.655 -0.021 RESID 140 (P): C 175.419 175.419 175.443 -0.024 RESID 140 (P): CA 62.063 62.063 62.396 -0.333 RESID 140 (P): CB 31.890 31.890 32.414 -0.524 RESID 141 (L): N 123.715 123.715 125.001 -1.286 RESID 141 (L): HA 4.176 4.176 4.497 -0.321 RESID 141 (L): C 175.870 175.870 175.183 0.687 RESID 141 (L): CA 55.190 55.190 54.184 1.006 RESID 141 (L): CB 41.678 41.678 43.903 -2.225 RESID 141 (L): H 8.569 8.569 7.981 0.588 RESID 142 (V): N 131.573 131.573 125.454 6.119 RESID 142 (V): HA 5.150 5.150 4.792 0.358 RESID 142 (V): C 174.198 174.198 174.777 -0.579 RESID 142 (V): CA 60.583 60.583 60.915 -0.332 RESID 142 (V): CB 33.230 33.230 32.813 0.417 RESID 142 (V): H 9.005 9.005 8.315 0.690 RESID 143 (T): N 121.430 121.430 123.398 -1.968 RESID 143 (T): HA 4.967 4.967 4.868 0.099 RESID 143 (T): C 172.546 172.546 173.572 -1.026 RESID 143 (T): CA 61.343 61.343 62.592 -1.249 RESID 143 (T): CB 69.917 69.917 70.099 -0.182 RESID 143 (T): H 8.744 8.744 8.372 0.372 RESID 144 (K): N 126.310 126.310 127.218 -0.908 RESID 144 (K): HA 5.589 5.589 4.946 0.643 RESID 144 (K): C 175.839 175.839 176.047 -0.208 RESID 144 (K): CA 54.667 54.667 55.191 -0.524 RESID 144 (K): CB 35.577 35.577 35.203 0.374 RESID 144 (K): H 9.397 9.397 8.213 1.184 RESID 145 (M): N 117.942 117.942 118.019 -0.077 RESID 145 (M): HA 5.058 5.058 4.940 0.118 RESID 145 (M): C 174.454 174.454 173.413 1.041 RESID 145 (M): CA 54.843 54.843 54.428 0.415 RESID 145 (M): CB 35.827 35.827 34.643 1.184 RESID 145 (M): H 8.729 8.729 8.588 0.141 RESID 146 (C): N 119.031 119.031 116.230 2.801 RESID 146 (C): HA 5.508 5.508 5.084 0.424 RESID 146 (C): C 175.029 175.029 173.896 1.133 RESID 146 (C): CA 56.669 56.669 57.779 -1.110 RESID 146 (C): CB 46.298 46.298 31.107 15.191 RESID 146 (C): H 8.642 8.642 8.459 0.183 RESID 147 (H): N 120.858 120.858 117.195 3.663 RESID 147 (H): HA 4.643 4.643 4.788 -0.145 RESID 147 (H): C 173.223 173.223 174.220 -0.997 RESID 147 (H): CA 57.601 57.601 56.258 1.343 RESID 147 (H): CB 33.820 33.820 32.708 1.112 RESID 147 (H): H 9.423 9.423 8.363 1.060 RESID 148 (I): N 125.370 125.370 120.449 4.921 RESID 148 (I): HA 4.370 4.370 4.243 0.127 RESID 148 (I): CA 62.538 62.538 62.138 0.400 RESID 148 (I): CB 36.096 36.096 36.834 -0.738 RESID 148 (I): H 8.374 8.374 8.061 0.313 RESID 149 (G): N 118.093 118.093 107.680 10.413 RESID 149 (G): C 170.853 170.853 174.370 -3.517 RESID 149 (G): CA 43.541 43.541 43.984 -0.443 RESID 149 (G): H 8.367 8.367 7.607 0.760 RESID 150 (C): N 118.529 118.529 121.680 -3.151 RESID 150 (C): HA 4.818 4.818 4.200 0.618 RESID 150 (C): CA 50.265 50.265 57.955 -7.690 RESID 150 (C): CB 38.752 38.752 26.007 12.745 RESID 150 (C): H 8.187 8.187 8.669 -0.482 RESID 151 (P): HA 4.344 4.344 4.123 0.221 RESID 151 (P): CA 62.428 62.428 62.521 -0.093 RESID 151 (P): CB 31.672 31.672 32.163 -0.491 RESID 152 (D): N 117.148 117.148 119.789 -2.641 RESID 152 (D): HA 4.640 4.640 4.795 -0.155 RESID 152 (D): C 175.624 175.624 175.985 -0.361 RESID 152 (D): CA 51.410 51.410 53.919 -2.509 RESID 152 (D): CB 41.691 41.691 41.190 0.501 RESID 152 (D): H 7.668 7.668 8.552 -0.884 RESID 153 (I): N 119.719 119.719 122.671 -2.952 RESID 153 (I): HA 3.913 3.913 4.464 -0.551 RESID 153 (I): CA 64.996 64.996 58.592 6.404 RESID 153 (I): CB 35.994 35.994 38.296 -2.302 RESID 153 (I): H 8.327 8.327 7.428 0.899 RESID 154 (P): HA 4.364 4.364 4.424 -0.060 RESID 154 (P): C 178.333 178.333 178.247 0.086 RESID 154 (P): CA 65.003 65.003 64.713 0.290 RESID 154 (P): CB 30.777 30.777 31.712 -0.935 RESID 155 (S): N 112.667 112.667 114.038 -1.371 RESID 155 (S): HA 4.303 4.303 4.178 0.125 RESID 155 (S): C 175.450 175.450 175.380 0.070 RESID 155 (S): CA 60.312 60.312 60.368 -0.056 RESID 155 (S): CB 62.816 62.816 62.524 0.292 RESID 155 (S): H 7.883 7.883 8.294 -0.411 RESID 156 (L): N 120.903 120.903 119.906 0.997 RESID 156 (L): HA 4.305 4.305 4.104 0.201 RESID 156 (L): C 177.974 177.974 177.729 0.245 RESID 156 (L): CA 55.516 55.516 55.637 -0.121 RESID 156 (L): CB 42.080 42.080 41.802 0.278 RESID 156 (L): H 7.770 7.770 7.289 0.481 RESID 157 (G): N 105.004 105.004 107.689 -2.685 RESID 157 (G): C 174.321 174.321 174.255 0.066 RESID 157 (G): CA 46.187 46.187 46.139 0.048 RESID 157 (G): H 7.666 7.666 7.530 0.136 RESID 158 (L): N 119.534 119.534 120.092 -0.558 RESID 158 (L): HA 4.532 4.532 4.518 0.014 RESID 158 (L): C 176.712 176.712 177.085 -0.373 RESID 158 (L): CA 53.760 53.760 55.397 -1.637 RESID 158 (L): CB 42.761 42.761 43.267 -0.506 RESID 158 (L): H 8.203 8.203 8.130 0.073 RESID 159 (G): N 108.700 108.700 107.050 1.650 RESID 159 (G): CA 44.416 44.416 46.088 -1.672 RESID 159 (G): H 8.055 8.055 7.939 0.116 RESID 160 (P): HA 4.376 4.376 4.315 0.061 RESID 160 (P): C 177.112 177.112 175.973 1.139 RESID 160 (P): CA 63.311 63.311 64.268 -0.957 RESID 160 (P): CB 31.562 31.562 32.369 -0.807 RESID 161 (Y): N 119.287 119.287 114.959 4.328 RESID 161 (Y): HA 4.818 4.818 4.555 0.263 RESID 161 (Y): CA 56.419 56.419 57.657 -1.238 RESID 161 (Y): CB 36.961 36.961 41.006 -4.045 RESID 161 (Y): H 8.130 8.130 7.559 0.571 RESID 162 (V): HA 4.733 4.733 4.275 0.458 RESID 162 (V): CA 60.346 60.346 62.228 -1.882 RESID 162 (V): CB 38.408 38.408 36.077 2.331 RESID 163 (S): N 119.428 119.428 122.143 -2.715 RESID 163 (S): HA 4.788 4.788 4.651 0.137 RESID 163 (S): C 173.141 173.141 173.665 -0.524 RESID 163 (S): CA 56.672 56.672 58.928 -2.256 RESID 163 (S): CB 64.650 64.650 62.907 1.743 RESID 163 (S): H 8.641 8.641 8.612 0.029 RESID 164 (I): N 123.448 123.448 125.702 -2.254 RESID 164 (I): HA 4.746 4.746 5.043 -0.297 RESID 164 (I): CA 60.629 60.629 59.828 0.801 RESID 164 (I): CB 41.311 41.311 40.182 1.129 RESID 164 (I): H 8.496 8.496 7.865 0.631 RESID 165 (A): N 129.783 129.783 128.365 1.418 RESID 165 (A): HA 4.870 4.870 4.725 0.145 RESID 165 (A): C 176.219 176.219 175.821 0.398 RESID 165 (A): CA 50.780 50.780 50.719 0.061 RESID 165 (A): CB 21.348 21.348 20.741 0.607 RESID 165 (A): H 8.941 8.941 8.779 0.162 RESID 166 (C): N 119.842 119.842 123.382 -3.540 RESID 166 (C): HA 5.552 5.552 5.059 0.493 RESID 166 (C): C 172.289 172.289 175.104 -2.815 RESID 166 (C): CA 53.119 53.119 57.424 -4.305 RESID 166 (C): CB 48.826 48.826 25.540 23.286 RESID 166 (C): H 9.049 9.049 8.718 0.331 RESID 167 (C): N 118.569 118.569 125.754 -7.185 RESID 167 (C): HA 5.236 5.236 4.851 0.385 RESID 167 (C): C 173.562 173.562 174.451 -0.889 RESID 167 (C): CA 55.141 55.141 57.404 -2.263 RESID 167 (C): CB 45.463 45.463 30.764 14.699 RESID 167 (C): H 9.297 9.297 8.560 0.737 RESID 168 (Q): N 118.916 118.916 123.279 -4.363 RESID 168 (Q): HA 4.830 4.830 4.388 0.442 RESID 168 (Q): C 174.362 174.362 174.828 -0.466 RESID 168 (Q): CA 55.985 55.985 55.412 0.573 RESID 168 (Q): CB 31.688 31.688 27.614 4.074 RESID 168 (Q): H 9.105 9.105 8.805 0.300 RESID 169 (T): N 110.926 110.926 113.211 -2.285 RESID 169 (T): HA 4.813 4.813 4.568 0.245 RESID 169 (T): C 173.859 173.859 173.664 0.195 RESID 169 (T): CA 60.038 60.038 59.924 0.114 RESID 169 (T): CB 71.377 71.377 71.619 -0.242 RESID 169 (T): H 7.540 7.540 7.505 0.035 RESID 170 (S): N 117.386 117.386 119.515 -2.129 RESID 170 (S): HA 4.850 4.850 4.276 0.574 RESID 170 (S): C 175.757 175.757 175.554 0.203 RESID 170 (S): CA 60.987 60.987 59.067 1.920 RESID 170 (S): CB 63.104 63.104 63.221 -0.117 RESID 170 (S): H 8.814 8.814 8.471 0.343 RESID 171 (L): N 116.724 116.724 119.914 -3.190 RESID 171 (L): HA 3.660 3.660 3.744 -0.084 RESID 171 (L): C 176.055 176.055 177.155 -1.100 RESID 171 (L): CA 56.025 56.025 55.311 0.714 RESID 171 (L): CB 37.288 37.288 39.330 -2.042 RESID 171 (L): H 9.570 9.570 8.554 1.016 RESID 172 (C): N 113.842 113.842 114.397 -0.555 RESID 172 (C): HA 4.614 4.614 4.477 0.137 RESID 172 (C): C 174.424 174.424 174.714 -0.290 RESID 172 (C): CA 57.810 57.810 58.052 -0.242 RESID 172 (C): CB 45.571 45.571 25.851 19.720 RESID 172 (C): H 8.221 8.221 7.822 0.399 RESID 173 (N): N 121.019 121.019 118.067 2.952 RESID 173 (N): HA 4.757 4.757 4.878 -0.121 RESID 173 (N): C 174.239 174.239 175.551 -1.312 RESID 173 (N): CA 51.765 51.765 52.795 -1.030 RESID 173 (N): CB 35.401 35.401 38.843 -3.442 RESID 173 (N): H 8.458 8.458 8.199 0.259 RESID 174 (H): N 115.973 115.973 118.880 -2.907 RESID 174 (H): HA 4.312 4.312 4.786 -0.474 RESID 174 (H): C 173.213 173.213 174.541 -1.328 RESID 174 (H): CA 53.844 53.844 55.227 -1.383 RESID 174 (H): CB 29.110 29.110 30.799 -1.688 RESID 174 (H): H 7.170 7.170 7.653 -0.483 N HA C CA CB H RESID 102 (W): 3.205 -0.230 0.004 -0.010 -0.330 -0.426 RESID 103 (C): -3.618 0.309 1.830 -5.351 10.029 -0.510 RESID 104 (H): 4.674 -0.509 0.748 3.353 0.629 0.735 RESID 105 (Q): 1.692 0.263 -1.293 -0.725 1.187 0.081 RESID 106 (C): -0.824 0.332 -5.576 -5.085 11.079 0.233 RESID 107 (T): -3.977 1.356 -1.623 -6.131 2.640 -0.509 RESID 108 (G): 4.064 ----- -1.756 0.787 ----- 1.148 RESID 109 (F): -0.706 0.977 1.224 -0.481 1.835 0.451 RESID 110 (G): 7.834 ----- -2.005 0.724 ----- 1.494 RESID 111 (G): -1.723 ----- -2.556 -0.238 ----- -0.100 RESID 112 (C): -8.112 0.391 -2.739 -2.712 14.084 0.485 RESID 113 (S): -4.800 0.512 1.323 -1.042 0.321 0.497 RESID 114 (H): 5.647 -0.040 -2.221 0.724 -4.830 3.452 RESID 115 (G): 6.453 ----- -0.430 0.533 ----- 0.548 RESID 116 (S): -0.069 -0.486 -1.059 0.788 -0.291 -0.935 RESID 117 (R): 5.686 -0.422 1.175 1.836 0.426 -0.146 RESID 118 (C): 2.022 0.454 0.246 -5.881 10.531 0.056 RESID 119 (L): -2.007 0.026 0.072 0.555 -0.824 -0.483 RESID 120 (R): -2.447 0.206 -2.098 -1.703 0.070 -0.219 RESID 121 (D): 0.235 0.176 -0.924 -1.728 -0.170 -0.047 RESID 122 (S): 0.961 -0.417 -1.228 2.975 0.376 -0.090 RESID 123 (T): -9.815 0.021 -0.817 -0.394 1.540 0.134 RESID 124 (H): 1.909 0.133 0.291 1.049 0.584 0.356 RESID 125 (C): -2.642 0.882 1.423 -6.564 7.224 0.653 RESID 126 (V): -1.418 -0.227 0.751 0.539 0.135 0.554 RESID 127 (T): 6.233 0.296 0.237 0.464 -0.781 0.669 RESID 128 (T): 5.199 0.142 -0.276 -0.564 -0.613 1.188 RESID 129 (A): -3.704 -0.007 0.842 0.345 -1.043 0.158 RESID 130 (T): -1.439 0.143 -2.056 -0.918 -0.474 -0.125 RESID 131 (R): -2.706 0.378 -0.466 -1.629 0.917 -0.127 RESID 132 (V): 5.091 0.507 -0.837 -0.645 2.239 0.650 RESID 133 (L): 7.135 0.173 -0.658 -2.251 0.118 0.297 RESID 134 (S): 0.458 0.159 -0.855 -0.422 0.143 0.061 RESID 135 (N): 2.436 0.245 0.021 -1.311 0.804 0.461 RESID 136 (T): 4.796 0.126 0.125 -0.849 -0.021 0.094 RESID 137 (E): -0.177 -0.116 -0.035 0.609 -3.556 0.517 RESID 138 (D): 0.949 -0.012 -0.796 -0.994 -1.218 -0.522 RESID 139 (L): 3.320 -0.104 ----- 0.529 0.231 0.738 RESID 140 (P): ----- -0.021 -0.024 -0.333 -0.524 ----- RESID 141 (L): -1.286 -0.321 0.687 1.006 -2.225 0.588 RESID 142 (V): 6.119 0.358 -0.579 -0.332 0.417 0.690 RESID 143 (T): -1.968 0.099 -1.026 -1.249 -0.182 0.372 RESID 144 (K): -0.908 0.643 -0.208 -0.524 0.374 1.184 RESID 145 (M): -0.077 0.118 1.041 0.415 1.184 0.141 RESID 146 (C): 2.801 0.424 1.133 -1.110 15.191 0.183 RESID 147 (H): 3.663 -0.145 -0.997 1.343 1.112 1.060 RESID 148 (I): 4.921 0.127 ----- 0.400 -0.738 0.313 RESID 149 (G): 10.413 ----- -3.517 -0.443 ----- 0.760 RESID 150 (C): -3.151 0.618 ----- -7.690 12.745 -0.482 RESID 151 (P): ----- 0.221 ----- -0.093 -0.491 ----- RESID 152 (D): -2.641 -0.155 -0.361 -2.509 0.501 -0.884 RESID 153 (I): -2.952 -0.551 ----- 6.404 -2.302 0.899 RESID 154 (P): ----- -0.060 0.086 0.290 -0.935 ----- RESID 155 (S): -1.371 0.125 0.070 -0.056 0.292 -0.411 RESID 156 (L): 0.997 0.201 0.245 -0.121 0.278 0.481 RESID 157 (G): -2.685 ----- 0.066 0.048 ----- 0.136 RESID 158 (L): -0.558 0.014 -0.373 -1.637 -0.506 0.073 RESID 159 (G): 1.650 ----- ----- -1.672 ----- 0.116 RESID 160 (P): ----- 0.061 1.139 -0.957 -0.807 ----- RESID 161 (Y): 4.328 0.263 ----- -1.238 -4.045 0.571 RESID 162 (V): ----- 0.458 ----- -1.882 2.331 ----- RESID 163 (S): -2.715 0.137 -0.524 -2.256 1.743 0.029 RESID 164 (I): -2.254 -0.297 ----- 0.801 1.129 0.631 RESID 165 (A): 1.418 0.145 0.398 0.061 0.607 0.162 RESID 166 (C): -3.540 0.493 -2.815 -4.305 23.286 0.331 RESID 167 (C): -7.185 0.385 -0.889 -2.263 14.699 0.737 RESID 168 (Q): -4.363 0.442 -0.466 0.573 4.074 0.300 RESID 169 (T): -2.285 0.245 0.195 0.114 -0.242 0.035 RESID 170 (S): -2.129 0.574 0.203 1.920 -0.117 0.343 RESID 171 (L): -3.190 -0.084 -1.100 0.714 -2.042 1.016 RESID 172 (C): -0.555 0.137 -0.290 -0.242 19.720 0.399 RESID 173 (N): 2.952 -0.121 -1.312 -1.030 -3.442 0.259 RESID 174 (H): -2.907 -0.474 -1.328 -1.383 -1.688 -0.483 DATA CS_STAT_INFO N RMS: 3.946 ppm Count: 69 Average Difference: -0.347 +/- 3.960 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 81 Average Difference: -0.126 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.381 ppm Count: 65 Average Difference: 0.518 +/- 1.291 ppm DATA CS_STAT_INFO CA RMS: 2.291 ppm Count: 74 Average Difference: 0.683 +/- 2.202 ppm DATA CS_STAT_INFO CB RMS: 5.816 ppm Count: 67 Average Difference: -1.977 +/- 5.511 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 69 Average Difference: -0.308 +/- 0.626 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 118.312 5.231 RESID 101 (I): HA 4.608 4.608 4.746 -0.138 RESID 101 (I): C 172.659 172.659 173.789 -1.130 RESID 101 (I): CA 60.654 60.654 59.672 0.982 RESID 101 (I): CB 41.301 41.301 41.193 0.108 RESID 101 (I): H 8.681 8.681 8.316 0.365 RESID 102 (W): N 123.817 123.817 122.159 1.658 RESID 102 (W): HA 5.098 5.098 5.236 -0.138 RESID 102 (W): C 175.757 175.757 175.979 -0.222 RESID 102 (W): CA 55.779 55.779 56.165 -0.386 RESID 102 (W): CB 30.206 30.206 29.970 0.236 RESID 102 (W): H 8.008 8.008 8.495 -0.487 RESID 103 (C): N 116.424 116.424 118.103 -1.679 RESID 103 (C): HA 5.095 5.095 4.773 0.322 RESID 103 (C): C 175.070 175.070 173.450 1.620 RESID 103 (C): CA 52.011 52.011 57.793 -5.782 RESID 103 (C): CB 41.944 41.944 32.439 9.505 RESID 103 (C): H 8.481 8.481 9.293 -0.812 RESID 104 (H): N 123.159 123.159 119.529 3.630 RESID 104 (H): HA 4.596 4.596 5.138 -0.542 RESID 104 (H): C 176.075 176.075 175.463 0.612 RESID 104 (H): CA 58.733 58.733 55.687 3.046 RESID 104 (H): CB 30.984 30.984 30.249 0.735 RESID 104 (H): H 9.364 9.364 8.610 0.754 RESID 105 (Q): N 123.570 123.570 122.859 0.711 RESID 105 (Q): HA 4.978 4.978 4.888 0.090 RESID 105 (Q): C 173.623 173.623 175.501 -1.878 RESID 105 (Q): CA 54.369 54.369 55.160 -0.791 RESID 105 (Q): CB 30.782 30.782 28.933 1.849 RESID 105 (Q): H 8.108 8.108 8.129 -0.021 RESID 106 (C): N 118.604 118.604 120.084 -1.480 RESID 106 (C): HA 4.951 4.951 4.642 0.309 RESID 106 (C): C 171.120 171.120 176.288 -5.168 RESID 106 (C): CA 53.907 53.907 59.041 -5.134 RESID 106 (C): CB 40.639 40.639 29.379 11.260 RESID 106 (C): H 8.458 8.458 8.353 0.105 RESID 107 (T): N 113.541 113.541 118.055 -4.514 RESID 107 (T): HA 5.500 5.500 4.172 1.328 RESID 107 (T): C 173.592 173.592 174.542 -0.950 RESID 107 (T): CA 60.161 60.161 65.016 -4.855 RESID 107 (T): CB 71.879 71.879 69.349 2.530 RESID 107 (T): H 8.400 8.400 8.801 -0.401 RESID 108 (G): N 110.549 110.549 108.714 1.835 RESID 108 (G): C 171.694 171.694 172.346 -0.652 RESID 108 (G): CA 45.448 45.448 44.561 0.887 RESID 108 (G): H 8.817 8.817 7.537 1.280 RESID 109 (F): N 120.830 120.830 124.023 -3.193 RESID 109 (F): HA 5.124 5.124 4.741 0.383 RESID 109 (F): C 177.225 177.225 175.445 1.780 RESID 109 (F): CA 58.438 58.438 56.880 1.558 RESID 109 (F): CB 38.408 38.408 39.593 -1.185 RESID 109 (F): H 8.924 8.924 7.816 1.108 RESID 110 (G): N 113.069 113.069 110.310 2.759 RESID 110 (G): C 172.546 172.546 175.438 -2.892 RESID 110 (G): CA 45.708 45.708 45.332 0.376 RESID 110 (G): H 9.442 9.442 8.286 1.156 RESID 111 (G): N 106.335 106.335 106.449 -0.114 RESID 111 (G): C 171.664 171.664 175.161 -3.497 RESID 111 (G): CA 44.256 44.256 44.867 -0.611 RESID 111 (G): H 7.095 7.095 8.220 -1.125 RESID 112 (C): N 111.804 111.804 115.131 -3.327 RESID 112 (C): HA 4.756 4.756 4.325 0.431 RESID 112 (C): C 171.027 171.027 174.646 -3.619 RESID 112 (C): CA 56.123 56.123 58.425 -2.302 RESID 112 (C): CB 41.790 41.790 28.105 13.685 RESID 112 (C): H 8.477 8.477 8.029 0.448 RESID 113 (S): N 116.083 116.083 115.738 0.345 RESID 113 (S): HA 4.603 4.603 4.271 0.332 RESID 113 (S): C 174.536 174.536 173.095 1.441 RESID 113 (S): CA 56.493 56.493 57.694 -1.201 RESID 113 (S): CB 65.160 65.160 65.805 -0.645 RESID 113 (S): H 8.693 8.693 8.355 0.338 RESID 114 (H): N 126.668 126.668 119.358 7.310 RESID 114 (H): HA 4.568 4.568 4.651 -0.083 RESID 114 (H): C 172.515 172.515 174.352 -1.837 RESID 114 (H): CA 56.887 56.887 56.658 0.229 RESID 114 (H): CB 27.276 27.276 32.362 -5.086 RESID 114 (H): H 11.587 11.587 8.837 2.750 RESID 115 (G): N 119.128 119.128 112.768 6.360 RESID 115 (G): C 173.018 173.018 173.167 -0.149 RESID 115 (G): CA 46.457 46.457 45.636 0.821 RESID 115 (G): H 9.361 9.361 8.602 0.759 RESID 116 (S): N 118.656 118.656 119.078 -0.422 RESID 116 (S): HA 4.451 4.451 5.079 -0.628 RESID 116 (S): C 171.848 171.848 173.190 -1.342 RESID 116 (S): CA 57.256 57.256 56.142 1.114 RESID 116 (S): CB 64.697 64.697 65.156 -0.459 RESID 116 (S): H 8.151 8.151 8.979 -0.828 RESID 117 (R): N 124.682 124.682 120.224 4.458 RESID 117 (R): HA 2.954 2.954 3.725 -0.771 RESID 117 (R): C 176.671 176.671 175.793 0.878 RESID 117 (R): CA 56.755 56.755 55.349 1.406 RESID 117 (R): CB 30.117 30.117 29.839 0.278 RESID 117 (R): H 7.629 7.629 8.302 -0.673 RESID 118 (C): N 122.932 122.932 121.306 1.626 RESID 118 (C): HA 4.874 4.874 4.343 0.531 RESID 118 (C): C 174.577 174.577 174.591 -0.014 RESID 118 (C): CA 52.996 52.996 58.511 -5.515 RESID 118 (C): CB 39.297 39.297 28.402 10.895 RESID 118 (C): H 7.852 7.852 7.731 0.121 RESID 119 (L): N 120.027 120.027 121.998 -1.971 RESID 119 (L): HA 4.301 4.301 4.339 -0.038 RESID 119 (L): C 178.394 178.394 178.197 0.197 RESID 119 (L): CA 55.216 55.216 54.587 0.629 RESID 119 (L): CB 41.691 41.691 42.578 -0.887 RESID 119 (L): H 7.980 7.980 8.277 -0.297 RESID 120 (R): N 120.159 120.159 121.960 -1.801 RESID 120 (R): HA 4.038 4.038 3.871 0.167 RESID 120 (R): C 175.624 175.624 176.716 -1.092 RESID 120 (R): CA 58.416 58.416 59.278 -0.862 RESID 120 (R): CB 29.988 29.988 29.930 0.058 RESID 120 (R): H 8.523 8.523 8.571 -0.048 RESID 121 (D): N 115.199 115.199 117.343 -2.144 RESID 121 (D): HA 4.530 4.530 4.466 0.064 RESID 121 (D): C 175.593 175.593 176.318 -0.725 RESID 121 (D): CA 54.424 54.424 55.367 -0.943 RESID 121 (D): CB 40.034 40.034 40.743 -0.709 RESID 121 (D): H 8.252 8.252 8.324 -0.072 RESID 122 (S): N 114.383 114.383 115.102 -0.719 RESID 122 (S): HA 4.124 4.124 4.280 -0.156 RESID 122 (S): C 173.264 173.264 173.973 -0.709 RESID 122 (S): CA 60.703 60.703 58.465 2.238 RESID 122 (S): CB 62.879 62.879 63.378 -0.499 RESID 122 (S): H 7.612 7.612 7.609 0.003 RESID 123 (T): N 111.852 111.852 120.065 -8.213 RESID 123 (T): HA 4.519 4.519 4.476 0.043 RESID 123 (T): C 173.356 173.356 173.778 -0.422 RESID 123 (T): CA 61.888 61.888 61.831 0.057 RESID 123 (T): CB 70.830 70.830 69.390 1.440 RESID 123 (T): H 8.413 8.413 8.070 0.343 RESID 124 (H): N 120.615 120.615 117.805 2.810 RESID 124 (H): HA 5.156 5.156 4.844 0.312 RESID 124 (H): C 174.177 174.177 174.064 0.113 RESID 124 (H): CA 56.000 56.000 55.015 0.985 RESID 124 (H): CB 34.744 34.744 33.895 0.849 RESID 124 (H): H 8.630 8.630 7.568 1.062 RESID 125 (C): N 115.755 115.755 117.632 -1.877 RESID 125 (C): HA 5.716 5.716 5.256 0.460 RESID 125 (C): C 174.906 174.906 173.399 1.507 RESID 125 (C): CA 52.172 52.172 57.784 -5.612 RESID 125 (C): CB 36.484 36.484 29.793 6.691 RESID 125 (C): H 9.102 9.102 8.608 0.494 RESID 126 (V): N 121.353 121.353 122.304 -0.951 RESID 126 (V): HA 5.199 5.199 4.443 0.756 RESID 126 (V): C 176.004 176.004 174.935 1.069 RESID 126 (V): CA 60.555 60.555 61.684 -1.129 RESID 126 (V): CB 35.605 35.605 34.459 1.146 RESID 126 (V): H 9.077 9.077 9.246 -0.169 RESID 127 (T): N 125.497 125.497 124.451 1.046 RESID 127 (T): HA 5.192 5.192 4.764 0.428 RESID 127 (T): C 173.510 173.510 173.500 0.010 RESID 127 (T): CA 61.909 61.909 61.236 0.673 RESID 127 (T): CB 71.018 71.018 69.276 1.742 RESID 127 (T): H 9.031 9.031 8.943 0.088 RESID 128 (T): N 121.196 121.196 118.246 2.950 RESID 128 (T): HA 5.500 5.500 5.283 0.217 RESID 128 (T): C 172.228 172.228 172.469 -0.241 RESID 128 (T): CA 59.004 59.004 59.497 -0.493 RESID 128 (T): CB 70.306 70.306 71.334 -1.028 RESID 128 (T): H 9.625 9.625 8.530 1.095 RESID 129 (A): N 124.169 124.169 128.543 -4.374 RESID 129 (A): HA 5.500 5.500 4.943 0.557 RESID 129 (A): C 176.424 176.424 176.079 0.345 RESID 129 (A): CA 50.495 50.495 50.447 0.048 RESID 129 (A): CB 21.348 21.348 20.927 0.421 RESID 129 (A): H 8.539 8.539 8.303 0.236 RESID 130 (T): N 116.687 116.687 115.374 1.313 RESID 130 (T): HA 4.890 4.890 5.029 -0.139 RESID 130 (T): C 172.854 172.854 173.808 -0.954 RESID 130 (T): CA 60.678 60.678 59.628 1.050 RESID 130 (T): CB 70.352 70.352 71.658 -1.306 RESID 130 (T): H 8.636 8.636 8.301 0.335 RESID 131 (R): N 124.260 124.260 120.348 3.912 RESID 131 (R): HA 4.650 4.650 4.724 -0.074 RESID 131 (R): C 175.603 175.603 174.905 0.698 RESID 131 (R): CA 55.458 55.458 54.781 0.677 RESID 131 (R): CB 30.755 30.755 33.142 -2.387 RESID 131 (R): H 8.540 8.540 8.459 0.081 RESID 132 (V): N 121.349 121.349 115.962 5.387 RESID 132 (V): HA 4.232 4.232 4.495 -0.263 RESID 132 (V): C 175.727 175.727 175.944 -0.217 RESID 132 (V): CA 61.835 61.835 61.140 0.695 RESID 132 (V): CB 32.636 32.636 33.922 -1.286 RESID 132 (V): H 8.430 8.430 8.563 -0.133 RESID 133 (L): N 124.364 124.364 122.059 2.305 RESID 133 (L): HA 4.452 4.452 4.226 0.226 RESID 133 (L): C 176.753 176.753 176.596 0.157 RESID 133 (L): CA 54.748 54.748 55.664 -0.916 RESID 133 (L): CB 41.873 41.873 42.073 -0.200 RESID 133 (L): H 8.246 8.246 8.361 -0.115 RESID 134 (S): N 114.791 114.791 114.555 0.236 RESID 134 (S): HA 4.490 4.490 4.294 0.196 RESID 134 (S): C 173.900 173.900 175.128 -1.228 RESID 134 (S): CA 57.970 57.970 58.241 -0.271 RESID 134 (S): CB 63.375 63.375 64.953 -1.578 RESID 134 (S): H 8.078 8.078 7.633 0.445 RESID 135 (N): N 119.634 119.634 121.174 -1.540 RESID 135 (N): HA 4.777 4.777 4.462 0.315 RESID 135 (N): C 175.337 175.337 175.905 -0.568 RESID 135 (N): CA 53.070 53.070 55.352 -2.282 RESID 135 (N): CB 38.346 38.346 38.537 -0.191 RESID 135 (N): H 8.287 8.287 8.708 -0.421 RESID 136 (T): N 112.097 112.097 115.601 -3.504 RESID 136 (T): HA 4.311 4.311 4.178 0.133 RESID 136 (T): C 174.280 174.280 174.212 0.068 RESID 136 (T): CA 62.131 62.131 63.384 -1.253 RESID 136 (T): CB 69.106 69.106 68.983 0.123 RESID 136 (T): H 8.085 8.085 7.920 0.165 RESID 137 (E): N 120.207 120.207 126.183 -5.976 RESID 137 (E): HA 4.364 4.364 4.009 0.355 RESID 137 (E): C 175.296 175.296 175.474 -0.178 RESID 137 (E): CA 55.754 55.754 57.555 -1.801 RESID 137 (E): CB 29.189 29.189 28.760 0.429 RESID 137 (E): H 8.035 8.035 8.943 -0.908 RESID 138 (D): N 119.742 119.742 119.604 0.138 RESID 138 (D): HA 4.605 4.605 4.785 -0.180 RESID 138 (D): C 174.978 174.978 176.385 -1.407 RESID 138 (D): CA 53.880 53.880 54.321 -0.441 RESID 138 (D): CB 40.235 40.235 41.574 -1.339 RESID 138 (D): H 8.097 8.097 8.727 -0.630 RESID 139 (L): N 121.008 121.008 118.716 2.292 RESID 139 (L): HA 4.777 4.777 4.435 0.342 RESID 139 (L): CA 52.011 52.011 52.576 -0.565 RESID 139 (L): CB 42.693 42.693 40.050 2.643 RESID 139 (L): H 8.021 8.021 7.492 0.529 RESID 140 (P): HA 4.634 4.634 4.487 0.147 RESID 140 (P): C 175.419 175.419 175.685 -0.266 RESID 140 (P): CA 62.063 62.063 62.455 -0.392 RESID 140 (P): CB 31.890 31.890 32.890 -1.000 RESID 141 (L): N 123.715 123.715 120.460 3.255 RESID 141 (L): HA 4.176 4.176 4.672 -0.496 RESID 141 (L): C 175.870 175.870 175.538 0.332 RESID 141 (L): CA 55.190 55.190 53.833 1.357 RESID 141 (L): CB 41.678 41.678 44.415 -2.737 RESID 141 (L): H 8.569 8.569 8.514 0.055 RESID 142 (V): N 131.573 131.573 127.586 3.987 RESID 142 (V): HA 5.150 5.150 4.241 0.909 RESID 142 (V): C 174.198 174.198 175.738 -1.540 RESID 142 (V): CA 60.583 60.583 62.290 -1.707 RESID 142 (V): CB 33.230 33.230 31.581 1.649 RESID 142 (V): H 9.005 9.005 8.452 0.553 RESID 143 (T): N 121.430 121.430 125.207 -3.777 RESID 143 (T): HA 4.967 4.967 4.779 0.188 RESID 143 (T): C 172.546 172.546 173.785 -1.239 RESID 143 (T): CA 61.343 61.343 62.015 -0.672 RESID 143 (T): CB 69.917 69.917 68.823 1.094 RESID 143 (T): H 8.744 8.744 8.752 -0.008 RESID 144 (K): N 126.310 126.310 128.227 -1.917 RESID 144 (K): HA 5.589 5.589 5.666 -0.077 RESID 144 (K): C 175.839 175.839 176.238 -0.399 RESID 144 (K): CA 54.667 54.667 54.957 -0.290 RESID 144 (K): CB 35.577 35.577 36.062 -0.485 RESID 144 (K): H 9.397 9.397 8.231 1.166 RESID 145 (M): N 117.942 117.942 117.920 0.022 RESID 145 (M): HA 5.058 5.058 4.942 0.116 RESID 145 (M): C 174.454 174.454 173.307 1.147 RESID 145 (M): CA 54.843 54.843 54.655 0.188 RESID 145 (M): CB 35.827 35.827 35.252 0.575 RESID 145 (M): H 8.729 8.729 8.790 -0.061 RESID 146 (C): N 119.031 119.031 117.906 1.125 RESID 146 (C): HA 5.508 5.508 5.398 0.110 RESID 146 (C): C 175.029 175.029 174.390 0.639 RESID 146 (C): CA 56.669 56.669 58.156 -1.487 RESID 146 (C): CB 46.298 46.298 29.334 16.964 RESID 146 (C): H 8.642 8.642 8.341 0.301 RESID 147 (H): N 120.858 120.858 120.131 0.727 RESID 147 (H): HA 4.643 4.643 4.714 -0.071 RESID 147 (H): C 173.223 173.223 174.721 -1.498 RESID 147 (H): CA 57.601 57.601 56.275 1.326 RESID 147 (H): CB 33.820 33.820 33.655 0.165 RESID 147 (H): H 9.423 9.423 8.359 1.064 RESID 148 (I): N 125.370 125.370 121.367 4.003 RESID 148 (I): HA 4.370 4.370 4.148 0.222 RESID 148 (I): CA 62.538 62.538 61.482 1.056 RESID 148 (I): CB 36.096 36.096 36.444 -0.348 RESID 148 (I): H 8.374 8.374 8.108 0.266 RESID 149 (G): N 118.093 118.093 110.709 7.384 RESID 149 (G): C 170.853 170.853 172.189 -1.336 RESID 149 (G): CA 43.541 43.541 45.240 -1.699 RESID 149 (G): H 8.367 8.367 7.850 0.517 RESID 150 (C): N 118.529 118.529 121.111 -2.582 RESID 150 (C): HA 4.818 4.818 4.891 -0.073 RESID 150 (C): CA 50.265 50.265 56.251 -5.986 RESID 150 (C): CB 38.752 38.752 26.298 12.454 RESID 150 (C): H 8.187 8.187 8.544 -0.357 RESID 151 (P): HA 4.344 4.344 4.599 -0.255 RESID 151 (P): CA 62.428 62.428 62.811 -0.383 RESID 151 (P): CB 31.672 31.672 32.865 -1.194 RESID 152 (D): N 117.148 117.148 121.165 -4.017 RESID 152 (D): HA 4.640 4.640 4.435 0.205 RESID 152 (D): C 175.624 175.624 175.822 -0.198 RESID 152 (D): CA 51.410 51.410 55.085 -3.675 RESID 152 (D): CB 41.691 41.691 40.892 0.799 RESID 152 (D): H 7.668 7.668 8.192 -0.524 RESID 153 (I): N 119.719 119.719 118.165 1.554 RESID 153 (I): HA 3.913 3.913 3.903 0.010 RESID 153 (I): CA 64.996 64.996 60.596 4.400 RESID 153 (I): CB 35.994 35.994 35.846 0.148 RESID 153 (I): H 8.327 8.327 8.160 0.167 RESID 154 (P): HA 4.364 4.364 4.695 -0.331 RESID 154 (P): C 178.333 178.333 178.420 -0.087 RESID 154 (P): CA 65.003 65.003 64.257 0.746 RESID 154 (P): CB 30.777 30.777 32.070 -1.293 RESID 155 (S): N 112.667 112.667 116.865 -4.198 RESID 155 (S): HA 4.303 4.303 4.327 -0.024 RESID 155 (S): C 175.450 175.450 175.327 0.123 RESID 155 (S): CA 60.312 60.312 61.026 -0.714 RESID 155 (S): CB 62.816 62.816 62.846 -0.030 RESID 155 (S): H 7.883 7.883 8.565 -0.682 RESID 156 (L): N 120.903 120.903 114.782 6.121 RESID 156 (L): HA 4.305 4.305 4.680 -0.375 RESID 156 (L): C 177.974 177.974 175.933 2.041 RESID 156 (L): CA 55.516 55.516 54.357 1.159 RESID 156 (L): CB 42.080 42.080 42.411 -0.331 RESID 156 (L): H 7.770 7.770 7.377 0.393 RESID 157 (G): N 105.004 105.004 107.313 -2.309 RESID 157 (G): C 174.321 174.321 172.777 1.544 RESID 157 (G): CA 46.187 46.187 45.464 0.723 RESID 157 (G): H 7.666 7.666 7.262 0.404 RESID 158 (L): N 119.534 119.534 121.326 -1.792 RESID 158 (L): HA 4.532 4.532 4.898 -0.366 RESID 158 (L): C 176.712 176.712 177.190 -0.478 RESID 158 (L): CA 53.760 53.760 54.927 -1.167 RESID 158 (L): CB 42.761 42.761 42.959 -0.198 RESID 158 (L): H 8.203 8.203 8.399 -0.196 RESID 159 (G): N 108.700 108.700 107.885 0.815 RESID 159 (G): CA 44.416 44.416 43.920 0.496 RESID 159 (G): H 8.055 8.055 7.879 0.176 RESID 160 (P): HA 4.376 4.376 4.293 0.083 RESID 160 (P): C 177.112 177.112 175.981 1.131 RESID 160 (P): CA 63.311 63.311 63.404 -0.093 RESID 160 (P): CB 31.562 31.562 31.867 -0.305 RESID 161 (Y): N 119.287 119.287 117.041 2.246 RESID 161 (Y): HA 4.818 4.818 4.424 0.394 RESID 161 (Y): CA 56.419 56.419 57.718 -1.299 RESID 161 (Y): CB 36.961 36.961 37.611 -0.650 RESID 161 (Y): H 8.130 8.130 7.326 0.804 RESID 162 (V): HA 4.733 4.733 5.002 -0.269 RESID 162 (V): CA 60.346 60.346 60.220 0.126 RESID 162 (V): CB 38.408 38.408 34.684 3.724 RESID 163 (S): N 119.428 119.428 119.995 -0.567 RESID 163 (S): HA 4.788 4.788 4.802 -0.014 RESID 163 (S): C 173.141 173.141 173.535 -0.394 RESID 163 (S): CA 56.672 56.672 56.526 0.146 RESID 163 (S): CB 64.650 64.650 65.293 -0.643 RESID 163 (S): H 8.641 8.641 8.101 0.540 RESID 164 (I): N 123.448 123.448 126.945 -3.497 RESID 164 (I): HA 4.746 4.746 4.546 0.200 RESID 164 (I): CA 60.629 60.629 60.630 -0.001 RESID 164 (I): CB 41.311 41.311 39.369 1.942 RESID 164 (I): H 8.496 8.496 8.682 -0.186 RESID 165 (A): N 129.783 129.783 131.118 -1.335 RESID 165 (A): HA 4.870 4.870 4.765 0.105 RESID 165 (A): C 176.219 176.219 175.593 0.626 RESID 165 (A): CA 50.780 50.780 50.888 -0.108 RESID 165 (A): CB 21.348 21.348 20.397 0.951 RESID 165 (A): H 8.941 8.941 9.068 -0.127 RESID 166 (C): N 119.842 119.842 121.136 -1.294 RESID 166 (C): HA 5.552 5.552 5.446 0.106 RESID 166 (C): C 172.289 172.289 175.126 -2.837 RESID 166 (C): CA 53.119 53.119 57.396 -4.277 RESID 166 (C): CB 48.826 48.826 29.181 19.645 RESID 166 (C): H 9.049 9.049 8.562 0.486 RESID 167 (C): N 118.569 118.569 118.939 -0.370 RESID 167 (C): HA 5.236 5.236 4.771 0.465 RESID 167 (C): C 173.562 173.562 173.138 0.424 RESID 167 (C): CA 55.141 55.141 58.392 -3.251 RESID 167 (C): CB 45.463 45.463 29.862 15.601 RESID 167 (C): H 9.297 9.297 8.828 0.469 RESID 168 (Q): N 118.916 118.916 119.913 -0.997 RESID 168 (Q): HA 4.830 4.830 4.445 0.385 RESID 168 (Q): C 174.362 174.362 174.693 -0.331 RESID 168 (Q): CA 55.985 55.985 55.653 0.332 RESID 168 (Q): CB 31.688 31.688 27.211 4.477 RESID 168 (Q): H 9.105 9.105 8.595 0.510 RESID 169 (T): N 110.926 110.926 112.751 -1.825 RESID 169 (T): HA 4.813 4.813 4.597 0.216 RESID 169 (T): C 173.859 173.859 174.281 -0.422 RESID 169 (T): CA 60.038 60.038 60.016 0.022 RESID 169 (T): CB 71.377 71.377 71.385 -0.008 RESID 169 (T): H 7.540 7.540 7.486 0.054 RESID 170 (S): N 117.386 117.386 118.805 -1.419 RESID 170 (S): HA 4.850 4.850 4.370 0.480 RESID 170 (S): C 175.757 175.757 175.515 0.242 RESID 170 (S): CA 60.987 60.987 58.617 2.370 RESID 170 (S): CB 63.104 63.104 63.386 -0.283 RESID 170 (S): H 8.814 8.814 8.561 0.253 RESID 171 (L): N 116.724 116.724 119.170 -2.446 RESID 171 (L): HA 3.660 3.660 3.963 -0.303 RESID 171 (L): C 176.055 176.055 177.714 -1.659 RESID 171 (L): CA 56.025 56.025 55.337 0.688 RESID 171 (L): CB 37.288 37.288 39.116 -1.828 RESID 171 (L): H 9.570 9.570 8.652 0.918 RESID 172 (C): N 113.842 113.842 114.057 -0.215 RESID 172 (C): HA 4.614 4.614 4.560 0.054 RESID 172 (C): C 174.424 174.424 175.177 -0.753 RESID 172 (C): CA 57.810 57.810 57.858 -0.048 RESID 172 (C): CB 45.571 45.571 25.723 19.848 RESID 172 (C): H 8.221 8.221 7.986 0.235 RESID 173 (N): N 121.019 121.019 118.088 2.931 RESID 173 (N): HA 4.757 4.757 4.884 -0.127 RESID 173 (N): C 174.239 174.239 175.577 -1.338 RESID 173 (N): CA 51.765 51.765 54.225 -2.460 RESID 173 (N): CB 35.401 35.401 39.926 -4.525 RESID 173 (N): H 8.458 8.458 8.546 -0.088 RESID 174 (H): N 115.973 115.973 117.639 -1.666 RESID 174 (H): HA 4.312 4.312 4.729 -0.417 RESID 174 (H): C 173.213 173.213 173.628 -0.415 RESID 174 (H): CA 53.844 53.844 54.688 -0.844 RESID 174 (H): CB 29.110 29.110 33.585 -4.475 RESID 174 (H): H 7.170 7.170 7.849 -0.679 N HA C CA CB H RESID 102 (W): 1.658 -0.138 -0.222 -0.386 0.236 -0.487 RESID 103 (C): -1.679 0.322 1.620 -5.782 9.505 -0.812 RESID 104 (H): 3.630 -0.542 0.612 3.046 0.735 0.754 RESID 105 (Q): 0.711 0.090 -1.878 -0.791 1.849 -0.021 RESID 106 (C): -1.480 0.309 -5.168 -5.134 11.260 0.105 RESID 107 (T): -4.514 1.328 -0.950 -4.855 2.530 -0.401 RESID 108 (G): 1.835 ----- -0.652 0.887 ----- 1.280 RESID 109 (F): -3.193 0.383 1.780 1.558 -1.185 1.108 RESID 110 (G): 2.759 ----- -2.892 0.376 ----- 1.156 RESID 111 (G): -0.114 ----- -3.497 -0.611 ----- -1.125 RESID 112 (C): -3.327 0.431 -3.619 -2.302 13.685 0.448 RESID 113 (S): 0.345 0.332 1.441 -1.201 -0.645 0.338 RESID 114 (H): 7.310 -0.083 -1.837 0.229 -5.086 2.750 RESID 115 (G): 6.360 ----- -0.149 0.821 ----- 0.759 RESID 116 (S): -0.422 -0.628 -1.342 1.114 -0.459 -0.828 RESID 117 (R): 4.458 -0.771 0.878 1.406 0.278 -0.673 RESID 118 (C): 1.626 0.531 -0.014 -5.515 10.895 0.121 RESID 119 (L): -1.971 -0.038 0.197 0.629 -0.887 -0.297 RESID 120 (R): -1.801 0.167 -1.092 -0.862 0.058 -0.048 RESID 121 (D): -2.144 0.064 -0.725 -0.943 -0.709 -0.072 RESID 122 (S): -0.719 -0.156 -0.709 2.238 -0.499 0.003 RESID 123 (T): -8.213 0.043 -0.422 0.057 1.440 0.343 RESID 124 (H): 2.810 0.312 0.113 0.985 0.849 1.062 RESID 125 (C): -1.877 0.460 1.507 -5.612 6.691 0.494 RESID 126 (V): -0.951 0.756 1.069 -1.129 1.146 -0.169 RESID 127 (T): 1.046 0.428 0.010 0.673 1.742 0.088 RESID 128 (T): 2.950 0.217 -0.241 -0.493 -1.028 1.095 RESID 129 (A): -4.374 0.557 0.345 0.048 0.421 0.236 RESID 130 (T): 1.313 -0.139 -0.954 1.050 -1.306 0.335 RESID 131 (R): 3.912 -0.074 0.698 0.677 -2.387 0.081 RESID 132 (V): 5.387 -0.263 -0.217 0.695 -1.286 -0.133 RESID 133 (L): 2.305 0.226 0.157 -0.916 -0.200 -0.115 RESID 134 (S): 0.236 0.196 -1.228 -0.271 -1.578 0.445 RESID 135 (N): -1.540 0.315 -0.568 -2.282 -0.191 -0.421 RESID 136 (T): -3.504 0.133 0.068 -1.253 0.123 0.165 RESID 137 (E): -5.976 0.355 -0.178 -1.801 0.429 -0.908 RESID 138 (D): 0.138 -0.180 -1.407 -0.441 -1.339 -0.630 RESID 139 (L): 2.292 0.342 ----- -0.565 2.643 0.529 RESID 140 (P): ----- 0.147 -0.266 -0.392 -1.000 ----- RESID 141 (L): 3.255 -0.496 0.332 1.357 -2.737 0.055 RESID 142 (V): 3.987 0.909 -1.540 -1.707 1.649 0.553 RESID 143 (T): -3.777 0.188 -1.239 -0.672 1.094 -0.008 RESID 144 (K): -1.917 -0.077 -0.399 -0.290 -0.485 1.166 RESID 145 (M): 0.022 0.116 1.147 0.188 0.575 -0.061 RESID 146 (C): 1.125 0.110 0.639 -1.487 16.964 0.301 RESID 147 (H): 0.727 -0.071 -1.498 1.326 0.165 1.064 RESID 148 (I): 4.003 0.222 ----- 1.056 -0.348 0.266 RESID 149 (G): 7.384 ----- -1.336 -1.699 ----- 0.517 RESID 150 (C): -2.582 -0.073 ----- -5.986 12.454 -0.357 RESID 151 (P): ----- -0.255 ----- -0.383 -1.194 ----- RESID 152 (D): -4.017 0.205 -0.198 -3.675 0.799 -0.524 RESID 153 (I): 1.554 0.010 ----- 4.400 0.148 0.167 RESID 154 (P): ----- -0.331 -0.087 0.746 -1.293 ----- RESID 155 (S): -4.198 -0.024 0.123 -0.714 -0.030 -0.682 RESID 156 (L): 6.121 -0.375 2.041 1.159 -0.331 0.393 RESID 157 (G): -2.309 ----- 1.544 0.723 ----- 0.404 RESID 158 (L): -1.792 -0.366 -0.478 -1.167 -0.198 -0.196 RESID 159 (G): 0.815 ----- ----- 0.496 ----- 0.176 RESID 160 (P): ----- 0.083 1.131 -0.093 -0.305 ----- RESID 161 (Y): 2.246 0.394 ----- -1.299 -0.650 0.804 RESID 162 (V): ----- -0.269 ----- 0.126 3.724 ----- RESID 163 (S): -0.567 -0.014 -0.394 0.146 -0.643 0.540 RESID 164 (I): -3.497 0.200 ----- -0.001 1.942 -0.186 RESID 165 (A): -1.335 0.105 0.626 -0.108 0.951 -0.127 RESID 166 (C): -1.294 0.106 -2.837 -4.277 19.645 0.486 RESID 167 (C): -0.370 0.465 0.424 -3.251 15.601 0.469 RESID 168 (Q): -0.997 0.385 -0.331 0.332 4.477 0.510 RESID 169 (T): -1.825 0.216 -0.422 0.022 -0.008 0.054 RESID 170 (S): -1.419 0.480 0.242 2.370 -0.283 0.253 RESID 171 (L): -2.446 -0.303 -1.659 0.688 -1.828 0.918 RESID 172 (C): -0.215 0.054 -0.753 -0.048 19.848 0.235 RESID 173 (N): 2.931 -0.127 -1.338 -2.460 -4.525 -0.088 RESID 174 (H): -1.666 -0.417 -0.415 -0.844 -4.475 -0.679 DATA CS_STAT_INFO N RMS: 3.179 ppm Count: 69 Average Difference: -0.123 +/- 3.200 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 81 Average Difference: -0.071 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.385 ppm Count: 65 Average Difference: 0.424 +/- 1.329 ppm DATA CS_STAT_INFO CA RMS: 2.094 ppm Count: 74 Average Difference: 0.555 +/- 2.033 ppm DATA CS_STAT_INFO CB RMS: 5.735 ppm Count: 67 Average Difference: -1.904 +/- 5.450 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 69 Average Difference: -0.193 +/- 0.628 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 116.763 6.780 RESID 101 (I): HA 4.608 4.608 4.858 -0.250 RESID 101 (I): C 172.659 172.659 174.161 -1.502 RESID 101 (I): CA 60.654 60.654 60.298 0.355 RESID 101 (I): CB 41.301 41.301 40.364 0.937 RESID 101 (I): H 8.681 8.681 7.539 1.142 RESID 102 (W): N 123.817 123.817 120.537 3.280 RESID 102 (W): HA 5.098 5.098 4.871 0.227 RESID 102 (W): C 175.757 175.757 175.694 0.063 RESID 102 (W): CA 55.779 55.779 56.479 -0.700 RESID 102 (W): CB 30.206 30.206 29.866 0.340 RESID 102 (W): H 8.008 8.008 8.544 -0.536 RESID 103 (C): N 116.424 116.424 120.094 -3.670 RESID 103 (C): HA 5.095 5.095 4.807 0.288 RESID 103 (C): C 175.070 175.070 173.045 2.025 RESID 103 (C): CA 52.011 52.011 57.497 -5.486 RESID 103 (C): CB 41.944 41.944 31.602 10.342 RESID 103 (C): H 8.481 8.481 8.693 -0.212 RESID 104 (H): N 123.159 123.159 118.944 4.215 RESID 104 (H): HA 4.596 4.596 5.011 -0.415 RESID 104 (H): C 176.075 176.075 175.069 1.006 RESID 104 (H): CA 58.733 58.733 55.710 3.023 RESID 104 (H): CB 30.984 30.984 29.991 0.994 RESID 104 (H): H 9.364 9.364 8.639 0.726 RESID 105 (Q): N 123.570 123.570 123.090 0.480 RESID 105 (Q): HA 4.978 4.978 4.871 0.107 RESID 105 (Q): C 173.623 173.623 174.816 -1.193 RESID 105 (Q): CA 54.369 54.369 55.008 -0.639 RESID 105 (Q): CB 30.782 30.782 29.495 1.287 RESID 105 (Q): H 8.108 8.108 8.048 0.060 RESID 106 (C): N 118.604 118.604 120.182 -1.578 RESID 106 (C): HA 4.951 4.951 4.448 0.503 RESID 106 (C): C 171.120 171.120 175.732 -4.612 RESID 106 (C): CA 53.907 53.907 59.313 -5.406 RESID 106 (C): CB 40.639 40.639 28.392 12.247 RESID 106 (C): H 8.458 8.458 8.298 0.160 RESID 107 (T): N 113.541 113.541 122.121 -8.580 RESID 107 (T): HA 5.500 5.500 4.383 1.117 RESID 107 (T): C 173.592 173.592 174.658 -1.066 RESID 107 (T): CA 60.161 60.161 62.250 -2.089 RESID 107 (T): CB 71.879 71.879 68.861 3.018 RESID 107 (T): H 8.400 8.400 8.616 -0.216 RESID 108 (G): N 110.549 110.549 110.485 0.064 RESID 108 (G): C 171.694 171.694 172.218 -0.524 RESID 108 (G): CA 45.448 45.448 44.687 0.761 RESID 108 (G): H 8.817 8.817 7.495 1.322 RESID 109 (F): N 120.830 120.830 116.466 4.364 RESID 109 (F): HA 5.124 5.124 4.570 0.554 RESID 109 (F): C 177.225 177.225 176.843 0.382 RESID 109 (F): CA 58.438 58.438 57.017 1.421 RESID 109 (F): CB 38.408 38.408 41.712 -3.304 RESID 109 (F): H 8.924 8.924 7.690 1.234 RESID 110 (G): N 113.069 113.069 108.787 4.282 RESID 110 (G): C 172.546 172.546 175.246 -2.700 RESID 110 (G): CA 45.708 45.708 46.193 -0.485 RESID 110 (G): H 9.442 9.442 8.737 0.705 RESID 111 (G): N 106.335 106.335 105.020 1.315 RESID 111 (G): C 171.664 171.664 175.398 -3.734 RESID 111 (G): CA 44.256 44.256 44.487 -0.231 RESID 111 (G): H 7.095 7.095 8.317 -1.222 RESID 112 (C): N 111.804 111.804 120.130 -8.326 RESID 112 (C): HA 4.756 4.756 4.219 0.537 RESID 112 (C): C 171.027 171.027 174.100 -3.073 RESID 112 (C): CA 56.123 56.123 59.594 -3.471 RESID 112 (C): CB 41.790 41.790 27.250 14.540 RESID 112 (C): H 8.477 8.477 7.881 0.596 RESID 113 (S): N 116.083 116.083 120.697 -4.614 RESID 113 (S): HA 4.603 4.603 4.288 0.315 RESID 113 (S): C 174.536 174.536 172.848 1.688 RESID 113 (S): CA 56.493 56.493 57.370 -0.877 RESID 113 (S): CB 65.160 65.160 65.327 -0.167 RESID 113 (S): H 8.693 8.693 8.396 0.297 RESID 114 (H): N 126.668 126.668 121.702 4.966 RESID 114 (H): HA 4.568 4.568 4.643 -0.075 RESID 114 (H): C 172.515 172.515 174.260 -1.745 RESID 114 (H): CA 56.887 56.887 56.832 0.055 RESID 114 (H): CB 27.276 27.276 31.880 -4.604 RESID 114 (H): H 11.587 11.587 8.011 3.576 RESID 115 (G): N 119.128 119.128 113.412 5.716 RESID 115 (G): C 173.018 173.018 173.920 -0.902 RESID 115 (G): CA 46.457 46.457 45.793 0.664 RESID 115 (G): H 9.361 9.361 8.609 0.752 RESID 116 (S): N 118.656 118.656 121.789 -3.133 RESID 116 (S): HA 4.451 4.451 4.861 -0.410 RESID 116 (S): C 171.848 171.848 173.577 -1.729 RESID 116 (S): CA 57.256 57.256 57.050 0.206 RESID 116 (S): CB 64.697 64.697 66.702 -2.005 RESID 116 (S): H 8.151 8.151 8.990 -0.839 RESID 117 (R): N 124.682 124.682 121.952 2.730 RESID 117 (R): HA 2.954 2.954 3.305 -0.351 RESID 117 (R): C 176.671 176.671 175.155 1.516 RESID 117 (R): CA 56.755 56.755 55.872 0.883 RESID 117 (R): CB 30.117 30.117 29.390 0.728 RESID 117 (R): H 7.629 7.629 8.089 -0.460 RESID 118 (C): N 122.932 122.932 120.199 2.733 RESID 118 (C): HA 4.874 4.874 4.375 0.499 RESID 118 (C): C 174.577 174.577 174.455 0.122 RESID 118 (C): CA 52.996 52.996 58.557 -5.561 RESID 118 (C): CB 39.297 39.297 28.640 10.658 RESID 118 (C): H 7.852 7.852 7.705 0.147 RESID 119 (L): N 120.027 120.027 122.376 -2.349 RESID 119 (L): HA 4.301 4.301 4.149 0.151 RESID 119 (L): C 178.394 178.394 178.506 -0.112 RESID 119 (L): CA 55.216 55.216 54.942 0.274 RESID 119 (L): CB 41.691 41.691 42.405 -0.714 RESID 119 (L): H 7.980 7.980 8.526 -0.546 RESID 120 (R): N 120.159 120.159 123.034 -2.875 RESID 120 (R): HA 4.038 4.038 3.896 0.142 RESID 120 (R): C 175.624 175.624 176.341 -0.717 RESID 120 (R): CA 58.416 58.416 58.989 -0.573 RESID 120 (R): CB 29.988 29.988 29.875 0.113 RESID 120 (R): H 8.523 8.523 8.820 -0.297 RESID 121 (D): N 115.199 115.199 114.481 0.718 RESID 121 (D): HA 4.530 4.530 4.362 0.168 RESID 121 (D): C 175.593 175.593 175.822 -0.229 RESID 121 (D): CA 54.424 54.424 55.580 -1.156 RESID 121 (D): CB 40.034 40.034 40.102 -0.068 RESID 121 (D): H 8.252 8.252 8.138 0.114 RESID 122 (S): N 114.383 114.383 112.904 1.479 RESID 122 (S): HA 4.124 4.124 4.280 -0.156 RESID 122 (S): C 173.264 173.264 174.261 -0.997 RESID 122 (S): CA 60.703 60.703 58.055 2.648 RESID 122 (S): CB 62.879 62.879 63.536 -0.657 RESID 122 (S): H 7.612 7.612 7.602 0.010 RESID 123 (T): N 111.852 111.852 117.736 -5.884 RESID 123 (T): HA 4.519 4.519 4.537 -0.018 RESID 123 (T): C 173.356 173.356 173.877 -0.521 RESID 123 (T): CA 61.888 61.888 61.029 0.859 RESID 123 (T): CB 70.830 70.830 69.324 1.506 RESID 123 (T): H 8.413 8.413 8.101 0.312 RESID 124 (H): N 120.615 120.615 117.430 3.185 RESID 124 (H): HA 5.156 5.156 4.842 0.314 RESID 124 (H): C 174.177 174.177 173.902 0.275 RESID 124 (H): CA 56.000 56.000 54.364 1.636 RESID 124 (H): CB 34.744 34.744 34.018 0.726 RESID 124 (H): H 8.630 8.630 7.493 1.137 RESID 125 (C): N 115.755 115.755 118.076 -2.321 RESID 125 (C): HA 5.716 5.716 5.226 0.490 RESID 125 (C): C 174.906 174.906 173.751 1.155 RESID 125 (C): CA 52.172 52.172 57.929 -5.757 RESID 125 (C): CB 36.484 36.484 29.031 7.453 RESID 125 (C): H 9.102 9.102 8.648 0.454 RESID 126 (V): N 121.353 121.353 121.292 0.061 RESID 126 (V): HA 5.199 5.199 4.455 0.744 RESID 126 (V): C 176.004 176.004 174.571 1.433 RESID 126 (V): CA 60.555 60.555 61.642 -1.087 RESID 126 (V): CB 35.605 35.605 34.811 0.794 RESID 126 (V): H 9.077 9.077 9.126 -0.049 RESID 127 (T): N 125.497 125.497 124.227 1.270 RESID 127 (T): HA 5.192 5.192 4.715 0.477 RESID 127 (T): C 173.510 173.510 173.322 0.188 RESID 127 (T): CA 61.909 61.909 61.757 0.152 RESID 127 (T): CB 71.018 71.018 69.883 1.135 RESID 127 (T): H 9.031 9.031 8.787 0.244 RESID 128 (T): N 121.196 121.196 118.452 2.744 RESID 128 (T): HA 5.500 5.500 5.113 0.387 RESID 128 (T): C 172.228 172.228 172.936 -0.708 RESID 128 (T): CA 59.004 59.004 59.357 -0.353 RESID 128 (T): CB 70.306 70.306 71.399 -1.093 RESID 128 (T): H 9.625 9.625 8.405 1.220 RESID 129 (A): N 124.169 124.169 126.642 -2.473 RESID 129 (A): HA 5.500 5.500 5.223 0.277 RESID 129 (A): C 176.424 176.424 175.197 1.227 RESID 129 (A): CA 50.495 50.495 50.989 -0.494 RESID 129 (A): CB 21.348 21.348 21.801 -0.453 RESID 129 (A): H 8.539 8.539 8.689 -0.150 RESID 130 (T): N 116.687 116.687 119.113 -2.426 RESID 130 (T): HA 4.890 4.890 4.678 0.212 RESID 130 (T): C 172.854 172.854 173.784 -0.930 RESID 130 (T): CA 60.678 60.678 59.255 1.423 RESID 130 (T): CB 70.352 70.352 70.992 -0.640 RESID 130 (T): H 8.636 8.636 8.915 -0.279 RESID 131 (R): N 124.260 124.260 127.498 -3.238 RESID 131 (R): HA 4.650 4.650 4.443 0.207 RESID 131 (R): C 175.603 175.603 175.069 0.534 RESID 131 (R): CA 55.458 55.458 56.938 -1.480 RESID 131 (R): CB 30.755 30.755 31.678 -0.923 RESID 131 (R): H 8.540 8.540 7.743 0.797 RESID 132 (V): N 121.349 121.349 122.109 -0.760 RESID 132 (V): HA 4.232 4.232 4.394 -0.162 RESID 132 (V): C 175.727 175.727 176.757 -1.030 RESID 132 (V): CA 61.835 61.835 61.947 -0.112 RESID 132 (V): CB 32.636 32.636 30.724 1.912 RESID 132 (V): H 8.430 8.430 8.546 -0.116 RESID 133 (L): N 124.364 124.364 125.638 -1.274 RESID 133 (L): HA 4.452 4.452 4.224 0.228 RESID 133 (L): C 176.753 176.753 177.330 -0.577 RESID 133 (L): CA 54.748 54.748 57.504 -2.756 RESID 133 (L): CB 41.873 41.873 41.686 0.187 RESID 133 (L): H 8.246 8.246 8.527 -0.281 RESID 134 (S): N 114.791 114.791 114.748 0.043 RESID 134 (S): HA 4.490 4.490 4.199 0.291 RESID 134 (S): C 173.900 173.900 174.291 -0.391 RESID 134 (S): CA 57.970 57.970 59.389 -1.419 RESID 134 (S): CB 63.375 63.375 63.007 0.368 RESID 134 (S): H 8.078 8.078 7.815 0.263 RESID 135 (N): N 119.634 119.634 115.688 3.946 RESID 135 (N): HA 4.777 4.777 4.450 0.327 RESID 135 (N): C 175.337 175.337 175.718 -0.381 RESID 135 (N): CA 53.070 53.070 54.302 -1.232 RESID 135 (N): CB 38.346 38.346 37.710 0.636 RESID 135 (N): H 8.287 8.287 8.018 0.269 RESID 136 (T): N 112.097 112.097 111.635 0.462 RESID 136 (T): HA 4.311 4.311 3.966 0.345 RESID 136 (T): C 174.280 174.280 174.222 0.058 RESID 136 (T): CA 62.131 62.131 64.064 -1.933 RESID 136 (T): CB 69.106 69.106 68.708 0.398 RESID 136 (T): H 8.085 8.085 8.085 0.000 RESID 137 (E): N 120.207 120.207 119.378 0.829 RESID 137 (E): HA 4.364 4.364 4.398 -0.034 RESID 137 (E): C 175.296 175.296 175.003 0.293 RESID 137 (E): CA 55.754 55.754 54.988 0.766 RESID 137 (E): CB 29.189 29.189 30.832 -1.643 RESID 137 (E): H 8.035 8.035 7.513 0.522 RESID 138 (D): N 119.742 119.742 119.782 -0.040 RESID 138 (D): HA 4.605 4.605 4.601 0.004 RESID 138 (D): C 174.978 174.978 176.857 -1.879 RESID 138 (D): CA 53.880 53.880 54.697 -0.817 RESID 138 (D): CB 40.235 40.235 41.425 -1.190 RESID 138 (D): H 8.097 8.097 8.490 -0.393 RESID 139 (L): N 121.008 121.008 121.722 -0.714 RESID 139 (L): HA 4.777 4.777 4.531 0.246 RESID 139 (L): CA 52.011 52.011 53.197 -1.186 RESID 139 (L): CB 42.693 42.693 42.149 0.544 RESID 139 (L): H 8.021 8.021 7.750 0.271 RESID 140 (P): HA 4.634 4.634 4.409 0.225 RESID 140 (P): C 175.419 175.419 175.899 -0.480 RESID 140 (P): CA 62.063 62.063 62.251 -0.188 RESID 140 (P): CB 31.890 31.890 32.828 -0.938 RESID 141 (L): N 123.715 123.715 121.220 2.495 RESID 141 (L): HA 4.176 4.176 4.673 -0.497 RESID 141 (L): C 175.870 175.870 175.270 0.600 RESID 141 (L): CA 55.190 55.190 54.653 0.537 RESID 141 (L): CB 41.678 41.678 43.393 -1.715 RESID 141 (L): H 8.569 8.569 8.375 0.194 RESID 142 (V): N 131.573 131.573 126.558 5.015 RESID 142 (V): HA 5.150 5.150 4.815 0.335 RESID 142 (V): C 174.198 174.198 175.321 -1.123 RESID 142 (V): CA 60.583 60.583 60.333 0.250 RESID 142 (V): CB 33.230 33.230 32.817 0.413 RESID 142 (V): H 9.005 9.005 8.234 0.771 RESID 143 (T): N 121.430 121.430 124.442 -3.012 RESID 143 (T): HA 4.967 4.967 4.800 0.167 RESID 143 (T): C 172.546 172.546 173.524 -0.978 RESID 143 (T): CA 61.343 61.343 61.670 -0.327 RESID 143 (T): CB 69.917 69.917 70.963 -1.046 RESID 143 (T): H 8.744 8.744 8.646 0.098 RESID 144 (K): N 126.310 126.310 128.528 -2.218 RESID 144 (K): HA 5.589 5.589 5.502 0.087 RESID 144 (K): C 175.839 175.839 175.997 -0.158 RESID 144 (K): CA 54.667 54.667 55.200 -0.533 RESID 144 (K): CB 35.577 35.577 35.679 -0.102 RESID 144 (K): H 9.397 9.397 8.257 1.140 RESID 145 (M): N 117.942 117.942 118.407 -0.465 RESID 145 (M): HA 5.058 5.058 4.915 0.143 RESID 145 (M): C 174.454 174.454 173.317 1.137 RESID 145 (M): CA 54.843 54.843 54.026 0.817 RESID 145 (M): CB 35.827 35.827 34.923 0.904 RESID 145 (M): H 8.729 8.729 9.051 -0.322 RESID 146 (C): N 119.031 119.031 118.252 0.779 RESID 146 (C): HA 5.508 5.508 5.446 0.062 RESID 146 (C): C 175.029 175.029 173.839 1.190 RESID 146 (C): CA 56.669 56.669 58.057 -1.388 RESID 146 (C): CB 46.298 46.298 29.470 16.828 RESID 146 (C): H 8.642 8.642 8.242 0.400 RESID 147 (H): N 120.858 120.858 119.511 1.347 RESID 147 (H): HA 4.643 4.643 4.769 -0.126 RESID 147 (H): C 173.223 173.223 174.769 -1.546 RESID 147 (H): CA 57.601 57.601 55.989 1.612 RESID 147 (H): CB 33.820 33.820 33.670 0.150 RESID 147 (H): H 9.423 9.423 8.911 0.512 RESID 148 (I): N 125.370 125.370 122.379 2.991 RESID 148 (I): HA 4.370 4.370 3.967 0.403 RESID 148 (I): CA 62.538 62.538 61.306 1.232 RESID 148 (I): CB 36.096 36.096 36.322 -0.226 RESID 148 (I): H 8.374 8.374 8.019 0.355 RESID 149 (G): N 118.093 118.093 112.047 6.046 RESID 149 (G): C 170.853 170.853 172.879 -2.026 RESID 149 (G): CA 43.541 43.541 44.427 -0.886 RESID 149 (G): H 8.367 8.367 7.955 0.412 RESID 150 (C): N 118.529 118.529 122.447 -3.918 RESID 150 (C): HA 4.818 4.818 4.783 0.035 RESID 150 (C): CA 50.265 50.265 56.134 -5.869 RESID 150 (C): CB 38.752 38.752 25.850 12.902 RESID 150 (C): H 8.187 8.187 8.477 -0.290 RESID 151 (P): HA 4.344 4.344 4.532 -0.188 RESID 151 (P): CA 62.428 62.428 62.293 0.135 RESID 151 (P): CB 31.672 31.672 32.390 -0.718 RESID 152 (D): N 117.148 117.148 121.095 -3.947 RESID 152 (D): HA 4.640 4.640 4.704 -0.064 RESID 152 (D): C 175.624 175.624 175.616 0.008 RESID 152 (D): CA 51.410 51.410 54.041 -2.631 RESID 152 (D): CB 41.691 41.691 40.742 0.949 RESID 152 (D): H 7.668 7.668 8.383 -0.715 RESID 153 (I): N 119.719 119.719 125.012 -5.293 RESID 153 (I): HA 3.913 3.913 4.489 -0.576 RESID 153 (I): CA 64.996 64.996 57.656 7.340 RESID 153 (I): CB 35.994 35.994 38.177 -2.183 RESID 153 (I): H 8.327 8.327 8.313 0.014 RESID 154 (P): HA 4.364 4.364 4.790 -0.426 RESID 154 (P): C 178.333 178.333 178.625 -0.292 RESID 154 (P): CA 65.003 65.003 64.418 0.585 RESID 154 (P): CB 30.777 30.777 32.041 -1.264 RESID 155 (S): N 112.667 112.667 114.629 -1.962 RESID 155 (S): HA 4.303 4.303 4.335 -0.032 RESID 155 (S): C 175.450 175.450 175.463 -0.013 RESID 155 (S): CA 60.312 60.312 60.547 -0.235 RESID 155 (S): CB 62.816 62.816 63.083 -0.266 RESID 155 (S): H 7.883 7.883 8.398 -0.515 RESID 156 (L): N 120.903 120.903 119.097 1.806 RESID 156 (L): HA 4.305 4.305 4.498 -0.193 RESID 156 (L): C 177.974 177.974 175.551 2.423 RESID 156 (L): CA 55.516 55.516 54.509 1.007 RESID 156 (L): CB 42.080 42.080 42.855 -0.775 RESID 156 (L): H 7.770 7.770 7.347 0.423 RESID 157 (G): N 105.004 105.004 105.672 -0.668 RESID 157 (G): C 174.321 174.321 173.575 0.746 RESID 157 (G): CA 46.187 46.187 45.323 0.864 RESID 157 (G): H 7.666 7.666 7.258 0.408 RESID 158 (L): N 119.534 119.534 120.056 -0.522 RESID 158 (L): HA 4.532 4.532 4.869 -0.337 RESID 158 (L): C 176.712 176.712 176.452 0.260 RESID 158 (L): CA 53.760 53.760 54.582 -0.822 RESID 158 (L): CB 42.761 42.761 42.342 0.419 RESID 158 (L): H 8.203 8.203 8.739 -0.536 RESID 159 (G): N 108.700 108.700 108.942 -0.242 RESID 159 (G): CA 44.416 44.416 44.288 0.128 RESID 159 (G): H 8.055 8.055 8.048 0.007 RESID 160 (P): HA 4.376 4.376 4.386 -0.010 RESID 160 (P): C 177.112 177.112 176.636 0.476 RESID 160 (P): CA 63.311 63.311 63.746 -0.435 RESID 160 (P): CB 31.562 31.562 31.963 -0.401 RESID 161 (Y): N 119.287 119.287 117.381 1.906 RESID 161 (Y): HA 4.818 4.818 4.688 0.130 RESID 161 (Y): CA 56.419 56.419 56.952 -0.533 RESID 161 (Y): CB 36.961 36.961 37.906 -0.945 RESID 161 (Y): H 8.130 8.130 8.028 0.102 RESID 162 (V): HA 4.733 4.733 4.783 -0.050 RESID 162 (V): CA 60.346 60.346 60.380 -0.034 RESID 162 (V): CB 38.408 38.408 35.007 3.401 RESID 163 (S): N 119.428 119.428 121.349 -1.921 RESID 163 (S): HA 4.788 4.788 4.848 -0.060 RESID 163 (S): C 173.141 173.141 172.998 0.143 RESID 163 (S): CA 56.672 56.672 56.690 -0.018 RESID 163 (S): CB 64.650 64.650 65.700 -1.050 RESID 163 (S): H 8.641 8.641 8.660 -0.019 RESID 164 (I): N 123.448 123.448 121.208 2.240 RESID 164 (I): HA 4.746 4.746 4.951 -0.205 RESID 164 (I): CA 60.629 60.629 60.607 0.022 RESID 164 (I): CB 41.311 41.311 41.831 -0.520 RESID 164 (I): H 8.496 8.496 8.536 -0.040 RESID 165 (A): N 129.783 129.783 130.646 -0.863 RESID 165 (A): HA 4.870 4.870 4.854 0.016 RESID 165 (A): C 176.219 176.219 175.679 0.540 RESID 165 (A): CA 50.780 50.780 51.280 -0.500 RESID 165 (A): CB 21.348 21.348 21.190 0.158 RESID 165 (A): H 8.941 8.941 8.908 0.033 RESID 166 (C): N 119.842 119.842 120.628 -0.786 RESID 166 (C): HA 5.552 5.552 5.395 0.157 RESID 166 (C): C 172.289 172.289 174.713 -2.424 RESID 166 (C): CA 53.119 53.119 57.357 -4.238 RESID 166 (C): CB 48.826 48.826 29.834 18.992 RESID 166 (C): H 9.049 9.049 8.531 0.518 RESID 167 (C): N 118.569 118.569 118.393 0.176 RESID 167 (C): HA 5.236 5.236 4.785 0.451 RESID 167 (C): C 173.562 173.562 172.892 0.670 RESID 167 (C): CA 55.141 55.141 58.311 -3.170 RESID 167 (C): CB 45.463 45.463 30.162 15.301 RESID 167 (C): H 9.297 9.297 8.834 0.463 RESID 168 (Q): N 118.916 118.916 119.291 -0.375 RESID 168 (Q): HA 4.830 4.830 4.258 0.572 RESID 168 (Q): C 174.362 174.362 174.662 -0.300 RESID 168 (Q): CA 55.985 55.985 55.368 0.617 RESID 168 (Q): CB 31.688 31.688 26.750 4.938 RESID 168 (Q): H 9.105 9.105 8.487 0.618 RESID 169 (T): N 110.926 110.926 112.523 -1.597 RESID 169 (T): HA 4.813 4.813 4.569 0.244 RESID 169 (T): C 173.859 173.859 174.264 -0.405 RESID 169 (T): CA 60.038 60.038 60.289 -0.251 RESID 169 (T): CB 71.377 71.377 71.275 0.102 RESID 169 (T): H 7.540 7.540 7.444 0.096 RESID 170 (S): N 117.386 117.386 119.554 -2.168 RESID 170 (S): HA 4.850 4.850 4.311 0.539 RESID 170 (S): C 175.757 175.757 175.563 0.194 RESID 170 (S): CA 60.987 60.987 59.219 1.768 RESID 170 (S): CB 63.104 63.104 63.487 -0.383 RESID 170 (S): H 8.814 8.814 8.684 0.130 RESID 171 (L): N 116.724 116.724 118.832 -2.108 RESID 171 (L): HA 3.660 3.660 3.871 -0.211 RESID 171 (L): C 176.055 176.055 177.146 -1.091 RESID 171 (L): CA 56.025 56.025 55.646 0.379 RESID 171 (L): CB 37.288 37.288 39.538 -2.250 RESID 171 (L): H 9.570 9.570 8.707 0.863 RESID 172 (C): N 113.842 113.842 114.415 -0.573 RESID 172 (C): HA 4.614 4.614 4.514 0.100 RESID 172 (C): C 174.424 174.424 174.848 -0.424 RESID 172 (C): CA 57.810 57.810 57.855 -0.045 RESID 172 (C): CB 45.571 45.571 25.797 19.774 RESID 172 (C): H 8.221 8.221 7.724 0.497 RESID 173 (N): N 121.019 121.019 118.015 3.004 RESID 173 (N): HA 4.757 4.757 4.824 -0.067 RESID 173 (N): C 174.239 174.239 174.922 -0.683 RESID 173 (N): CA 51.765 51.765 52.291 -0.526 RESID 173 (N): CB 35.401 35.401 38.698 -3.297 RESID 173 (N): H 8.458 8.458 8.152 0.306 RESID 174 (H): N 115.973 115.973 119.405 -3.432 RESID 174 (H): HA 4.312 4.312 4.585 -0.273 RESID 174 (H): C 173.213 173.213 174.522 -1.309 RESID 174 (H): CA 53.844 53.844 58.364 -4.520 RESID 174 (H): CB 29.110 29.110 30.314 -1.204 RESID 174 (H): H 7.170 7.170 7.405 -0.235 N HA C CA CB H RESID 102 (W): 3.280 0.227 0.063 -0.700 0.340 -0.536 RESID 103 (C): -3.670 0.288 2.025 -5.486 10.342 -0.212 RESID 104 (H): 4.215 -0.415 1.006 3.023 0.994 0.726 RESID 105 (Q): 0.480 0.107 -1.193 -0.639 1.287 0.060 RESID 106 (C): -1.578 0.503 -4.612 -5.406 12.247 0.160 RESID 107 (T): -8.580 1.117 -1.066 -2.089 3.018 -0.216 RESID 108 (G): 0.064 ----- -0.524 0.761 ----- 1.322 RESID 109 (F): 4.364 0.554 0.382 1.421 -3.304 1.234 RESID 110 (G): 4.282 ----- -2.700 -0.485 ----- 0.705 RESID 111 (G): 1.315 ----- -3.734 -0.231 ----- -1.222 RESID 112 (C): -8.326 0.537 -3.073 -3.471 14.540 0.596 RESID 113 (S): -4.614 0.315 1.688 -0.877 -0.167 0.297 RESID 114 (H): 4.966 -0.075 -1.745 0.055 -4.604 3.576 RESID 115 (G): 5.716 ----- -0.902 0.664 ----- 0.752 RESID 116 (S): -3.133 -0.410 -1.729 0.206 -2.005 -0.839 RESID 117 (R): 2.730 -0.351 1.516 0.883 0.728 -0.460 RESID 118 (C): 2.733 0.499 0.122 -5.561 10.658 0.147 RESID 119 (L): -2.349 0.151 -0.112 0.274 -0.714 -0.546 RESID 120 (R): -2.875 0.142 -0.717 -0.573 0.113 -0.297 RESID 121 (D): 0.718 0.168 -0.229 -1.156 -0.068 0.114 RESID 122 (S): 1.479 -0.156 -0.997 2.648 -0.657 0.010 RESID 123 (T): -5.884 -0.018 -0.521 0.859 1.506 0.312 RESID 124 (H): 3.185 0.314 0.275 1.636 0.726 1.137 RESID 125 (C): -2.321 0.490 1.155 -5.757 7.453 0.454 RESID 126 (V): 0.061 0.744 1.433 -1.087 0.794 -0.049 RESID 127 (T): 1.270 0.477 0.188 0.152 1.135 0.244 RESID 128 (T): 2.744 0.387 -0.708 -0.353 -1.093 1.220 RESID 129 (A): -2.473 0.277 1.227 -0.494 -0.453 -0.150 RESID 130 (T): -2.426 0.212 -0.930 1.423 -0.640 -0.279 RESID 131 (R): -3.238 0.207 0.534 -1.480 -0.923 0.797 RESID 132 (V): -0.760 -0.162 -1.030 -0.112 1.912 -0.116 RESID 133 (L): -1.274 0.228 -0.577 -2.756 0.187 -0.281 RESID 134 (S): 0.043 0.291 -0.391 -1.419 0.368 0.263 RESID 135 (N): 3.946 0.327 -0.381 -1.232 0.636 0.269 RESID 136 (T): 0.462 0.345 0.058 -1.933 0.398 0.000 RESID 137 (E): 0.829 -0.034 0.293 0.766 -1.643 0.522 RESID 138 (D): -0.040 0.004 -1.879 -0.817 -1.190 -0.393 RESID 139 (L): -0.714 0.246 ----- -1.186 0.544 0.271 RESID 140 (P): ----- 0.225 -0.480 -0.188 -0.938 ----- RESID 141 (L): 2.495 -0.497 0.600 0.537 -1.715 0.194 RESID 142 (V): 5.015 0.335 -1.123 0.250 0.413 0.771 RESID 143 (T): -3.012 0.167 -0.978 -0.327 -1.046 0.098 RESID 144 (K): -2.218 0.087 -0.158 -0.533 -0.102 1.140 RESID 145 (M): -0.465 0.143 1.137 0.817 0.904 -0.322 RESID 146 (C): 0.779 0.062 1.190 -1.388 16.828 0.400 RESID 147 (H): 1.347 -0.126 -1.546 1.612 0.150 0.512 RESID 148 (I): 2.991 0.403 ----- 1.232 -0.226 0.355 RESID 149 (G): 6.046 ----- -2.026 -0.886 ----- 0.412 RESID 150 (C): -3.918 0.035 ----- -5.869 12.902 -0.290 RESID 151 (P): ----- -0.188 ----- 0.135 -0.718 ----- RESID 152 (D): -3.947 -0.064 0.008 -2.631 0.949 -0.715 RESID 153 (I): -5.293 -0.576 ----- 7.340 -2.183 0.014 RESID 154 (P): ----- -0.426 -0.292 0.585 -1.264 ----- RESID 155 (S): -1.962 -0.032 -0.013 -0.235 -0.266 -0.515 RESID 156 (L): 1.806 -0.193 2.423 1.007 -0.775 0.423 RESID 157 (G): -0.668 ----- 0.746 0.864 ----- 0.408 RESID 158 (L): -0.522 -0.337 0.260 -0.822 0.419 -0.536 RESID 159 (G): -0.242 ----- ----- 0.128 ----- 0.007 RESID 160 (P): ----- -0.010 0.476 -0.435 -0.401 ----- RESID 161 (Y): 1.906 0.130 ----- -0.533 -0.945 0.102 RESID 162 (V): ----- -0.050 ----- -0.034 3.401 ----- RESID 163 (S): -1.921 -0.060 0.143 -0.018 -1.050 -0.019 RESID 164 (I): 2.240 -0.205 ----- 0.022 -0.520 -0.040 RESID 165 (A): -0.863 0.016 0.540 -0.500 0.158 0.033 RESID 166 (C): -0.786 0.157 -2.424 -4.238 18.992 0.518 RESID 167 (C): 0.176 0.451 0.670 -3.170 15.301 0.463 RESID 168 (Q): -0.375 0.572 -0.300 0.617 4.938 0.618 RESID 169 (T): -1.597 0.244 -0.405 -0.251 0.102 0.096 RESID 170 (S): -2.168 0.539 0.194 1.768 -0.383 0.130 RESID 171 (L): -2.108 -0.211 -1.091 0.379 -2.250 0.863 RESID 172 (C): -0.573 0.100 -0.424 -0.045 19.774 0.497 RESID 173 (N): 3.004 -0.067 -0.683 -0.526 -3.297 0.306 RESID 174 (H): -3.432 -0.273 -1.309 -4.520 -1.204 -0.235 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 69 Average Difference: 0.099 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 81 Average Difference: -0.106 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.344 ppm Count: 65 Average Difference: 0.372 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 2.175 ppm Count: 74 Average Difference: 0.541 +/- 2.121 ppm DATA CS_STAT_INFO CB RMS: 5.743 ppm Count: 67 Average Difference: -1.931 +/- 5.450 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 69 Average Difference: -0.238 +/- 0.660 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 115.393 8.150 RESID 101 (I): HA 4.608 4.608 4.839 -0.231 RESID 101 (I): C 172.659 172.659 173.669 -1.010 RESID 101 (I): CA 60.654 60.654 59.883 0.771 RESID 101 (I): CB 41.301 41.301 41.332 -0.031 RESID 101 (I): H 8.681 8.681 8.367 0.314 RESID 102 (W): N 123.817 123.817 120.803 3.014 RESID 102 (W): HA 5.098 5.098 5.120 -0.022 RESID 102 (W): C 175.757 175.757 175.953 -0.196 RESID 102 (W): CA 55.779 55.779 56.371 -0.592 RESID 102 (W): CB 30.206 30.206 30.043 0.163 RESID 102 (W): H 8.008 8.008 8.458 -0.450 RESID 103 (C): N 116.424 116.424 118.694 -2.270 RESID 103 (C): HA 5.095 5.095 4.714 0.381 RESID 103 (C): C 175.070 175.070 173.633 1.437 RESID 103 (C): CA 52.011 52.011 57.975 -5.964 RESID 103 (C): CB 41.944 41.944 32.479 9.465 RESID 103 (C): H 8.481 8.481 8.913 -0.432 RESID 104 (H): N 123.159 123.159 119.859 3.300 RESID 104 (H): HA 4.596 4.596 5.010 -0.414 RESID 104 (H): C 176.075 176.075 175.534 0.541 RESID 104 (H): CA 58.733 58.733 55.093 3.640 RESID 104 (H): CB 30.984 30.984 28.563 2.421 RESID 104 (H): H 9.364 9.364 8.647 0.717 RESID 105 (Q): N 123.570 123.570 124.322 -0.752 RESID 105 (Q): HA 4.978 4.978 4.447 0.531 RESID 105 (Q): C 173.623 173.623 174.772 -1.149 RESID 105 (Q): CA 54.369 54.369 55.630 -1.261 RESID 105 (Q): CB 30.782 30.782 27.303 3.479 RESID 105 (Q): H 8.108 8.108 8.203 -0.095 RESID 106 (C): N 118.604 118.604 123.156 -4.552 RESID 106 (C): HA 4.951 4.951 4.553 0.398 RESID 106 (C): C 171.120 171.120 175.951 -4.831 RESID 106 (C): CA 53.907 53.907 58.884 -4.977 RESID 106 (C): CB 40.639 40.639 29.476 11.163 RESID 106 (C): H 8.458 8.458 7.960 0.497 RESID 107 (T): N 113.541 113.541 119.475 -5.934 RESID 107 (T): HA 5.500 5.500 4.237 1.263 RESID 107 (T): C 173.592 173.592 174.644 -1.052 RESID 107 (T): CA 60.161 60.161 65.459 -5.298 RESID 107 (T): CB 71.879 71.879 69.535 2.344 RESID 107 (T): H 8.400 8.400 9.022 -0.622 RESID 108 (G): N 110.549 110.549 107.458 3.091 RESID 108 (G): C 171.694 171.694 172.507 -0.813 RESID 108 (G): CA 45.448 45.448 45.137 0.311 RESID 108 (G): H 8.817 8.817 8.095 0.722 RESID 109 (F): N 120.830 120.830 121.342 -0.512 RESID 109 (F): HA 5.124 5.124 4.809 0.315 RESID 109 (F): C 177.225 177.225 175.860 1.365 RESID 109 (F): CA 58.438 58.438 57.327 1.111 RESID 109 (F): CB 38.408 38.408 40.572 -2.163 RESID 109 (F): H 8.924 8.924 7.606 1.318 RESID 110 (G): N 113.069 113.069 113.017 0.052 RESID 110 (G): C 172.546 172.546 175.337 -2.791 RESID 110 (G): CA 45.708 45.708 45.755 -0.047 RESID 110 (G): H 9.442 9.442 8.757 0.685 RESID 111 (G): N 106.335 106.335 106.381 -0.046 RESID 111 (G): C 171.664 171.664 175.560 -3.896 RESID 111 (G): CA 44.256 44.256 45.252 -0.996 RESID 111 (G): H 7.095 7.095 8.278 -1.183 RESID 112 (C): N 111.804 111.804 116.538 -4.734 RESID 112 (C): HA 4.756 4.756 4.371 0.385 RESID 112 (C): C 171.027 171.027 173.958 -2.931 RESID 112 (C): CA 56.123 56.123 57.762 -1.639 RESID 112 (C): CB 41.790 41.790 28.032 13.758 RESID 112 (C): H 8.477 8.477 7.940 0.537 RESID 113 (S): N 116.083 116.083 116.471 -0.388 RESID 113 (S): HA 4.603 4.603 4.393 0.210 RESID 113 (S): C 174.536 174.536 173.277 1.259 RESID 113 (S): CA 56.493 56.493 57.795 -1.302 RESID 113 (S): CB 65.160 65.160 65.138 0.023 RESID 113 (S): H 8.693 8.693 8.028 0.665 RESID 114 (H): N 126.668 126.668 118.143 8.525 RESID 114 (H): HA 4.568 4.568 4.624 -0.056 RESID 114 (H): C 172.515 172.515 174.633 -2.118 RESID 114 (H): CA 56.887 56.887 56.427 0.460 RESID 114 (H): CB 27.276 27.276 32.538 -5.262 RESID 114 (H): H 11.587 11.587 8.572 3.015 RESID 115 (G): N 119.128 119.128 112.782 6.346 RESID 115 (G): C 173.018 173.018 174.280 -1.262 RESID 115 (G): CA 46.457 46.457 46.111 0.346 RESID 115 (G): H 9.361 9.361 8.712 0.649 RESID 116 (S): N 118.656 118.656 121.158 -2.502 RESID 116 (S): HA 4.451 4.451 4.928 -0.477 RESID 116 (S): C 171.848 171.848 173.982 -2.134 RESID 116 (S): CA 57.256 57.256 57.338 -0.082 RESID 116 (S): CB 64.697 64.697 67.034 -2.337 RESID 116 (S): H 8.151 8.151 9.018 -0.867 RESID 117 (R): N 124.682 124.682 123.194 1.488 RESID 117 (R): HA 2.954 2.954 3.719 -0.765 RESID 117 (R): C 176.671 176.671 176.343 0.328 RESID 117 (R): CA 56.755 56.755 56.185 0.570 RESID 117 (R): CB 30.117 30.117 29.966 0.151 RESID 117 (R): H 7.629 7.629 8.441 -0.812 RESID 118 (C): N 122.932 122.932 123.435 -0.503 RESID 118 (C): HA 4.874 4.874 4.271 0.603 RESID 118 (C): C 174.577 174.577 174.316 0.261 RESID 118 (C): CA 52.996 52.996 59.666 -6.670 RESID 118 (C): CB 39.297 39.297 27.715 11.582 RESID 118 (C): H 7.852 7.852 7.721 0.131 RESID 119 (L): N 120.027 120.027 121.587 -1.560 RESID 119 (L): HA 4.301 4.301 4.168 0.133 RESID 119 (L): C 178.394 178.394 178.703 -0.309 RESID 119 (L): CA 55.216 55.216 55.314 -0.098 RESID 119 (L): CB 41.691 41.691 42.433 -0.742 RESID 119 (L): H 7.980 7.980 8.501 -0.521 RESID 120 (R): N 120.159 120.159 122.750 -2.591 RESID 120 (R): HA 4.038 4.038 3.926 0.112 RESID 120 (R): C 175.624 175.624 176.889 -1.265 RESID 120 (R): CA 58.416 58.416 58.571 -0.155 RESID 120 (R): CB 29.988 29.988 29.958 0.030 RESID 120 (R): H 8.523 8.523 8.509 0.014 RESID 121 (D): N 115.199 115.199 116.716 -1.517 RESID 121 (D): HA 4.530 4.530 4.533 -0.003 RESID 121 (D): C 175.593 175.593 175.654 -0.061 RESID 121 (D): CA 54.424 54.424 55.255 -0.831 RESID 121 (D): CB 40.034 40.034 41.091 -1.057 RESID 121 (D): H 8.252 8.252 8.138 0.114 RESID 122 (S): N 114.383 114.383 114.940 -0.557 RESID 122 (S): HA 4.124 4.124 4.279 -0.155 RESID 122 (S): C 173.264 173.264 174.036 -0.772 RESID 122 (S): CA 60.703 60.703 58.637 2.066 RESID 122 (S): CB 62.879 62.879 63.453 -0.574 RESID 122 (S): H 7.612 7.612 7.757 -0.145 RESID 123 (T): N 111.852 111.852 119.599 -7.747 RESID 123 (T): HA 4.519 4.519 4.468 0.051 RESID 123 (T): C 173.356 173.356 173.566 -0.210 RESID 123 (T): CA 61.888 61.888 61.331 0.557 RESID 123 (T): CB 70.830 70.830 69.391 1.438 RESID 123 (T): H 8.413 8.413 8.242 0.171 RESID 124 (H): N 120.615 120.615 117.915 2.700 RESID 124 (H): HA 5.156 5.156 4.909 0.247 RESID 124 (H): C 174.177 174.177 173.959 0.218 RESID 124 (H): CA 56.000 56.000 54.800 1.200 RESID 124 (H): CB 34.744 34.744 33.654 1.089 RESID 124 (H): H 8.630 8.630 7.527 1.103 RESID 125 (C): N 115.755 115.755 118.606 -2.851 RESID 125 (C): HA 5.716 5.716 5.267 0.449 RESID 125 (C): C 174.906 174.906 173.491 1.415 RESID 125 (C): CA 52.172 52.172 57.974 -5.802 RESID 125 (C): CB 36.484 36.484 28.552 7.933 RESID 125 (C): H 9.102 9.102 8.579 0.523 RESID 126 (V): N 121.353 121.353 119.398 1.955 RESID 126 (V): HA 5.199 5.199 4.961 0.238 RESID 126 (V): C 176.004 176.004 175.198 0.806 RESID 126 (V): CA 60.555 60.555 60.090 0.465 RESID 126 (V): CB 35.605 35.605 35.628 -0.023 RESID 126 (V): H 9.077 9.077 9.215 -0.138 RESID 127 (T): N 125.497 125.497 119.237 6.260 RESID 127 (T): HA 5.192 5.192 4.996 0.196 RESID 127 (T): C 173.510 173.510 173.391 0.119 RESID 127 (T): CA 61.909 61.909 61.383 0.526 RESID 127 (T): CB 71.018 71.018 71.725 -0.707 RESID 127 (T): H 9.031 9.031 8.330 0.701 RESID 128 (T): N 121.196 121.196 117.929 3.267 RESID 128 (T): HA 5.500 5.500 5.304 0.196 RESID 128 (T): C 172.228 172.228 172.544 -0.316 RESID 128 (T): CA 59.004 59.004 60.027 -1.023 RESID 128 (T): CB 70.306 70.306 69.867 0.439 RESID 128 (T): H 9.625 9.625 8.929 0.696 RESID 129 (A): N 124.169 124.169 129.974 -5.805 RESID 129 (A): HA 5.500 5.500 5.155 0.345 RESID 129 (A): C 176.424 176.424 176.434 -0.010 RESID 129 (A): CA 50.495 50.495 50.588 -0.093 RESID 129 (A): CB 21.348 21.348 20.374 0.974 RESID 129 (A): H 8.539 8.539 8.268 0.271 RESID 130 (T): N 116.687 116.687 115.933 0.754 RESID 130 (T): HA 4.890 4.890 4.845 0.045 RESID 130 (T): C 172.854 172.854 173.152 -0.298 RESID 130 (T): CA 60.678 60.678 59.734 0.944 RESID 130 (T): CB 70.352 70.352 72.033 -1.681 RESID 130 (T): H 8.636 8.636 8.791 -0.155 RESID 131 (R): N 124.260 124.260 119.465 4.795 RESID 131 (R): HA 4.650 4.650 4.823 -0.173 RESID 131 (R): C 175.603 175.603 173.971 1.632 RESID 131 (R): CA 55.458 55.458 54.823 0.635 RESID 131 (R): CB 30.755 30.755 32.358 -1.603 RESID 131 (R): H 8.540 8.540 8.411 0.130 RESID 132 (V): N 121.349 121.349 119.388 1.961 RESID 132 (V): HA 4.232 4.232 4.273 -0.041 RESID 132 (V): C 175.727 175.727 174.994 0.733 RESID 132 (V): CA 61.835 61.835 61.861 -0.026 RESID 132 (V): CB 32.636 32.636 34.145 -1.508 RESID 132 (V): H 8.430 8.430 8.434 -0.004 RESID 133 (L): N 124.364 124.364 127.938 -3.574 RESID 133 (L): HA 4.452 4.452 4.736 -0.284 RESID 133 (L): C 176.753 176.753 177.455 -0.702 RESID 133 (L): CA 54.748 54.748 55.201 -0.453 RESID 133 (L): CB 41.873 41.873 43.394 -1.521 RESID 133 (L): H 8.246 8.246 8.481 -0.235 RESID 134 (S): N 114.791 114.791 117.550 -2.759 RESID 134 (S): HA 4.490 4.490 4.172 0.318 RESID 134 (S): C 173.900 173.900 174.246 -0.346 RESID 134 (S): CA 57.970 57.970 59.376 -1.406 RESID 134 (S): CB 63.375 63.375 62.599 0.776 RESID 134 (S): H 8.078 8.078 8.666 -0.588 RESID 135 (N): N 119.634 119.634 119.813 -0.179 RESID 135 (N): HA 4.777 4.777 4.737 0.040 RESID 135 (N): C 175.337 175.337 174.712 0.625 RESID 135 (N): CA 53.070 53.070 53.392 -0.323 RESID 135 (N): CB 38.346 38.346 38.750 -0.404 RESID 135 (N): H 8.287 8.287 8.266 0.021 RESID 136 (T): N 112.097 112.097 114.381 -2.284 RESID 136 (T): HA 4.311 4.311 4.023 0.288 RESID 136 (T): C 174.280 174.280 173.601 0.679 RESID 136 (T): CA 62.131 62.131 63.770 -1.639 RESID 136 (T): CB 69.106 69.106 68.324 0.782 RESID 136 (T): H 8.085 8.085 7.768 0.317 RESID 137 (E): N 120.207 120.207 121.105 -0.898 RESID 137 (E): HA 4.364 4.364 4.576 -0.212 RESID 137 (E): C 175.296 175.296 175.090 0.206 RESID 137 (E): CA 55.754 55.754 55.674 0.080 RESID 137 (E): CB 29.189 29.189 32.113 -2.924 RESID 137 (E): H 8.035 8.035 8.051 -0.016 RESID 138 (D): N 119.742 119.742 124.809 -5.067 RESID 138 (D): HA 4.605 4.605 4.631 -0.026 RESID 138 (D): C 174.978 174.978 176.748 -1.770 RESID 138 (D): CA 53.880 53.880 55.023 -1.143 RESID 138 (D): CB 40.235 40.235 41.566 -1.331 RESID 138 (D): H 8.097 8.097 8.718 -0.621 RESID 139 (L): N 121.008 121.008 119.432 1.576 RESID 139 (L): HA 4.777 4.777 4.610 0.167 RESID 139 (L): CA 52.011 52.011 53.367 -1.356 RESID 139 (L): CB 42.693 42.693 40.951 1.742 RESID 139 (L): H 8.021 8.021 7.934 0.087 RESID 140 (P): HA 4.634 4.634 4.361 0.273 RESID 140 (P): C 175.419 175.419 175.118 0.301 RESID 140 (P): CA 62.063 62.063 62.549 -0.486 RESID 140 (P): CB 31.890 31.890 32.687 -0.797 RESID 141 (L): N 123.715 123.715 120.552 3.163 RESID 141 (L): HA 4.176 4.176 4.431 -0.255 RESID 141 (L): C 175.870 175.870 175.576 0.294 RESID 141 (L): CA 55.190 55.190 53.501 1.689 RESID 141 (L): CB 41.678 41.678 44.061 -2.383 RESID 141 (L): H 8.569 8.569 8.233 0.336 RESID 142 (V): N 131.573 131.573 125.166 6.407 RESID 142 (V): HA 5.150 5.150 4.674 0.476 RESID 142 (V): C 174.198 174.198 175.661 -1.463 RESID 142 (V): CA 60.583 60.583 61.136 -0.553 RESID 142 (V): CB 33.230 33.230 33.610 -0.380 RESID 142 (V): H 9.005 9.005 8.331 0.674 RESID 143 (T): N 121.430 121.430 124.947 -3.517 RESID 143 (T): HA 4.967 4.967 4.948 0.019 RESID 143 (T): C 172.546 172.546 173.582 -1.036 RESID 143 (T): CA 61.343 61.343 62.990 -1.647 RESID 143 (T): CB 69.917 69.917 70.045 -0.128 RESID 143 (T): H 8.744 8.744 8.450 0.294 RESID 144 (K): N 126.310 126.310 124.908 1.402 RESID 144 (K): HA 5.589 5.589 5.282 0.307 RESID 144 (K): C 175.839 175.839 175.336 0.503 RESID 144 (K): CA 54.667 54.667 54.340 0.327 RESID 144 (K): CB 35.577 35.577 36.127 -0.550 RESID 144 (K): H 9.397 9.397 8.307 1.090 RESID 145 (M): N 117.942 117.942 117.056 0.886 RESID 145 (M): HA 5.058 5.058 4.865 0.193 RESID 145 (M): C 174.454 174.454 173.656 0.798 RESID 145 (M): CA 54.843 54.843 54.458 0.385 RESID 145 (M): CB 35.827 35.827 35.670 0.157 RESID 145 (M): H 8.729 8.729 8.702 0.027 RESID 146 (C): N 119.031 119.031 118.868 0.163 RESID 146 (C): HA 5.508 5.508 5.465 0.043 RESID 146 (C): C 175.029 175.029 174.707 0.322 RESID 146 (C): CA 56.669 56.669 58.083 -1.414 RESID 146 (C): CB 46.298 46.298 31.311 14.987 RESID 146 (C): H 8.642 8.642 8.534 0.108 RESID 147 (H): N 120.858 120.858 119.600 1.258 RESID 147 (H): HA 4.643 4.643 4.884 -0.241 RESID 147 (H): C 173.223 173.223 174.605 -1.382 RESID 147 (H): CA 57.601 57.601 55.655 1.946 RESID 147 (H): CB 33.820 33.820 34.439 -0.619 RESID 147 (H): H 9.423 9.423 8.925 0.498 RESID 148 (I): N 125.370 125.370 121.765 3.605 RESID 148 (I): HA 4.370 4.370 4.068 0.302 RESID 148 (I): CA 62.538 62.538 61.164 1.374 RESID 148 (I): CB 36.096 36.096 36.085 0.011 RESID 148 (I): H 8.374 8.374 8.123 0.251 RESID 149 (G): N 118.093 118.093 110.892 7.201 RESID 149 (G): C 170.853 170.853 172.164 -1.311 RESID 149 (G): CA 43.541 43.541 45.297 -1.756 RESID 149 (G): H 8.367 8.367 8.021 0.346 RESID 150 (C): N 118.529 118.529 121.030 -2.501 RESID 150 (C): HA 4.818 4.818 4.943 -0.125 RESID 150 (C): CA 50.265 50.265 56.351 -6.086 RESID 150 (C): CB 38.752 38.752 26.451 12.301 RESID 150 (C): H 8.187 8.187 8.581 -0.394 RESID 151 (P): HA 4.344 4.344 4.655 -0.311 RESID 151 (P): CA 62.428 62.428 63.285 -0.857 RESID 151 (P): CB 31.672 31.672 32.870 -1.198 RESID 152 (D): N 117.148 117.148 119.783 -2.635 RESID 152 (D): HA 4.640 4.640 4.688 -0.048 RESID 152 (D): C 175.624 175.624 175.501 0.123 RESID 152 (D): CA 51.410 51.410 53.464 -2.054 RESID 152 (D): CB 41.691 41.691 40.709 0.982 RESID 152 (D): H 7.668 7.668 8.240 -0.572 RESID 153 (I): N 119.719 119.719 120.901 -1.182 RESID 153 (I): HA 3.913 3.913 3.932 -0.019 RESID 153 (I): CA 64.996 64.996 61.121 3.874 RESID 153 (I): CB 35.994 35.994 37.996 -2.002 RESID 153 (I): H 8.327 8.327 7.662 0.665 RESID 154 (P): HA 4.364 4.364 4.340 0.024 RESID 154 (P): C 178.333 178.333 177.797 0.536 RESID 154 (P): CA 65.003 65.003 64.321 0.682 RESID 154 (P): CB 30.777 30.777 31.896 -1.119 RESID 155 (S): N 112.667 112.667 114.916 -2.249 RESID 155 (S): HA 4.303 4.303 4.300 0.003 RESID 155 (S): C 175.450 175.450 174.999 0.451 RESID 155 (S): CA 60.312 60.312 60.338 -0.026 RESID 155 (S): CB 62.816 62.816 62.627 0.189 RESID 155 (S): H 7.883 7.883 8.322 -0.439 RESID 156 (L): N 120.903 120.903 120.885 0.018 RESID 156 (L): HA 4.305 4.305 4.374 -0.069 RESID 156 (L): C 177.974 177.974 175.976 1.998 RESID 156 (L): CA 55.516 55.516 54.279 1.237 RESID 156 (L): CB 42.080 42.080 41.042 1.038 RESID 156 (L): H 7.770 7.770 7.188 0.582 RESID 157 (G): N 105.004 105.004 106.782 -1.778 RESID 157 (G): C 174.321 174.321 174.742 -0.421 RESID 157 (G): CA 46.187 46.187 45.023 1.164 RESID 157 (G): H 7.666 7.666 7.436 0.230 RESID 158 (L): N 119.534 119.534 119.321 0.213 RESID 158 (L): HA 4.532 4.532 4.281 0.251 RESID 158 (L): C 176.712 176.712 177.557 -0.845 RESID 158 (L): CA 53.760 53.760 56.156 -2.396 RESID 158 (L): CB 42.761 42.761 41.972 0.789 RESID 158 (L): H 8.203 8.203 7.472 0.731 RESID 159 (G): N 108.700 108.700 107.200 1.500 RESID 159 (G): CA 44.416 44.416 45.304 -0.888 RESID 159 (G): H 8.055 8.055 8.043 0.012 RESID 160 (P): HA 4.376 4.376 4.320 0.056 RESID 160 (P): C 177.112 177.112 175.909 1.203 RESID 160 (P): CA 63.311 63.311 64.016 -0.705 RESID 160 (P): CB 31.562 31.562 32.239 -0.677 RESID 161 (Y): N 119.287 119.287 118.858 0.429 RESID 161 (Y): HA 4.818 4.818 4.604 0.214 RESID 161 (Y): CA 56.419 56.419 57.795 -1.377 RESID 161 (Y): CB 36.961 36.961 38.873 -1.913 RESID 161 (Y): H 8.130 8.130 7.452 0.678 RESID 162 (V): HA 4.733 4.733 4.085 0.648 RESID 162 (V): CA 60.346 60.346 61.590 -1.244 RESID 162 (V): CB 38.408 38.408 32.730 5.678 RESID 163 (S): N 119.428 119.428 124.642 -5.214 RESID 163 (S): HA 4.788 4.788 4.581 0.207 RESID 163 (S): C 173.141 173.141 172.970 0.171 RESID 163 (S): CA 56.672 56.672 57.622 -0.950 RESID 163 (S): CB 64.650 64.650 64.156 0.494 RESID 163 (S): H 8.641 8.641 8.460 0.181 RESID 164 (I): N 123.448 123.448 126.539 -3.091 RESID 164 (I): HA 4.746 4.746 4.992 -0.246 RESID 164 (I): CA 60.629 60.629 60.119 0.510 RESID 164 (I): CB 41.311 41.311 39.832 1.479 RESID 164 (I): H 8.496 8.496 8.705 -0.209 RESID 165 (A): N 129.783 129.783 132.050 -2.267 RESID 165 (A): HA 4.870 4.870 4.807 0.063 RESID 165 (A): C 176.219 176.219 175.744 0.475 RESID 165 (A): CA 50.780 50.780 50.682 0.098 RESID 165 (A): CB 21.348 21.348 19.826 1.522 RESID 165 (A): H 8.941 8.941 8.493 0.448 RESID 166 (C): N 119.842 119.842 120.576 -0.734 RESID 166 (C): HA 5.552 5.552 5.550 0.002 RESID 166 (C): C 172.289 172.289 174.908 -2.619 RESID 166 (C): CA 53.119 53.119 57.111 -3.993 RESID 166 (C): CB 48.826 48.826 29.272 19.554 RESID 166 (C): H 9.049 9.049 8.470 0.579 RESID 167 (C): N 118.569 118.569 118.605 -0.036 RESID 167 (C): HA 5.236 5.236 4.732 0.504 RESID 167 (C): C 173.562 173.562 174.204 -0.642 RESID 167 (C): CA 55.141 55.141 58.579 -3.438 RESID 167 (C): CB 45.463 45.463 30.107 15.356 RESID 167 (C): H 9.297 9.297 8.964 0.333 RESID 168 (Q): N 118.916 118.916 120.586 -1.670 RESID 168 (Q): HA 4.830 4.830 4.468 0.362 RESID 168 (Q): C 174.362 174.362 174.639 -0.277 RESID 168 (Q): CA 55.985 55.985 55.770 0.215 RESID 168 (Q): CB 31.688 31.688 27.414 4.274 RESID 168 (Q): H 9.105 9.105 8.570 0.535 RESID 169 (T): N 110.926 110.926 112.221 -1.295 RESID 169 (T): HA 4.813 4.813 4.607 0.206 RESID 169 (T): C 173.859 173.859 173.950 -0.091 RESID 169 (T): CA 60.038 60.038 60.711 -0.673 RESID 169 (T): CB 71.377 71.377 71.903 -0.526 RESID 169 (T): H 7.540 7.540 7.557 -0.017 RESID 170 (S): N 117.386 117.386 119.007 -1.621 RESID 170 (S): HA 4.850 4.850 4.327 0.523 RESID 170 (S): C 175.757 175.757 175.604 0.153 RESID 170 (S): CA 60.987 60.987 58.789 2.198 RESID 170 (S): CB 63.104 63.104 63.347 -0.243 RESID 170 (S): H 8.814 8.814 8.584 0.230 RESID 171 (L): N 116.724 116.724 118.899 -2.175 RESID 171 (L): HA 3.660 3.660 3.837 -0.177 RESID 171 (L): C 176.055 176.055 177.536 -1.481 RESID 171 (L): CA 56.025 56.025 55.170 0.855 RESID 171 (L): CB 37.288 37.288 38.700 -1.413 RESID 171 (L): H 9.570 9.570 8.651 0.919 RESID 172 (C): N 113.842 113.842 112.877 0.965 RESID 172 (C): HA 4.614 4.614 4.699 -0.085 RESID 172 (C): C 174.424 174.424 175.200 -0.776 RESID 172 (C): CA 57.810 57.810 57.409 0.401 RESID 172 (C): CB 45.571 45.571 26.099 19.473 RESID 172 (C): H 8.221 8.221 7.702 0.519 RESID 173 (N): N 121.019 121.019 117.814 3.205 RESID 173 (N): HA 4.757 4.757 4.803 -0.046 RESID 173 (N): C 174.239 174.239 175.454 -1.215 RESID 173 (N): CA 51.765 51.765 53.941 -2.176 RESID 173 (N): CB 35.401 35.401 38.918 -3.517 RESID 173 (N): H 8.458 8.458 8.275 0.183 RESID 174 (H): N 115.973 115.973 117.873 -1.900 RESID 174 (H): HA 4.312 4.312 4.656 -0.344 RESID 174 (H): C 173.213 173.213 174.940 -1.727 RESID 174 (H): CA 53.844 53.844 54.584 -0.740 RESID 174 (H): CB 29.110 29.110 30.459 -1.349 RESID 174 (H): H 7.170 7.170 7.759 -0.589 N HA C CA CB H RESID 102 (W): 3.014 -0.022 -0.196 -0.592 0.163 -0.450 RESID 103 (C): -2.270 0.381 1.437 -5.964 9.465 -0.432 RESID 104 (H): 3.300 -0.414 0.541 3.640 2.421 0.717 RESID 105 (Q): -0.752 0.531 -1.149 -1.261 3.479 -0.095 RESID 106 (C): -4.552 0.398 -4.831 -4.977 11.163 0.497 RESID 107 (T): -5.934 1.263 -1.052 -5.298 2.344 -0.622 RESID 108 (G): 3.091 ----- -0.813 0.311 ----- 0.722 RESID 109 (F): -0.512 0.315 1.365 1.111 -2.163 1.318 RESID 110 (G): 0.052 ----- -2.791 -0.047 ----- 0.685 RESID 111 (G): -0.046 ----- -3.896 -0.996 ----- -1.183 RESID 112 (C): -4.734 0.385 -2.931 -1.639 13.758 0.537 RESID 113 (S): -0.388 0.210 1.259 -1.302 0.023 0.665 RESID 114 (H): 8.525 -0.056 -2.118 0.460 -5.262 3.015 RESID 115 (G): 6.346 ----- -1.262 0.346 ----- 0.649 RESID 116 (S): -2.502 -0.477 -2.134 -0.082 -2.337 -0.867 RESID 117 (R): 1.488 -0.765 0.328 0.570 0.151 -0.812 RESID 118 (C): -0.503 0.603 0.261 -6.670 11.582 0.131 RESID 119 (L): -1.560 0.133 -0.309 -0.098 -0.742 -0.521 RESID 120 (R): -2.591 0.112 -1.265 -0.155 0.030 0.014 RESID 121 (D): -1.517 -0.003 -0.061 -0.831 -1.057 0.114 RESID 122 (S): -0.557 -0.155 -0.772 2.066 -0.574 -0.145 RESID 123 (T): -7.747 0.051 -0.210 0.557 1.438 0.171 RESID 124 (H): 2.700 0.247 0.218 1.200 1.089 1.103 RESID 125 (C): -2.851 0.449 1.415 -5.802 7.933 0.523 RESID 126 (V): 1.955 0.238 0.806 0.465 -0.023 -0.138 RESID 127 (T): 6.260 0.196 0.119 0.526 -0.707 0.701 RESID 128 (T): 3.267 0.196 -0.316 -1.023 0.439 0.696 RESID 129 (A): -5.805 0.345 -0.010 -0.093 0.974 0.271 RESID 130 (T): 0.754 0.045 -0.298 0.944 -1.681 -0.155 RESID 131 (R): 4.795 -0.173 1.632 0.635 -1.603 0.130 RESID 132 (V): 1.961 -0.041 0.733 -0.026 -1.508 -0.004 RESID 133 (L): -3.574 -0.284 -0.702 -0.453 -1.521 -0.235 RESID 134 (S): -2.759 0.318 -0.346 -1.406 0.776 -0.588 RESID 135 (N): -0.179 0.040 0.625 -0.323 -0.404 0.021 RESID 136 (T): -2.284 0.288 0.679 -1.639 0.782 0.317 RESID 137 (E): -0.898 -0.212 0.206 0.080 -2.924 -0.016 RESID 138 (D): -5.067 -0.026 -1.770 -1.143 -1.331 -0.621 RESID 139 (L): 1.576 0.167 ----- -1.356 1.742 0.087 RESID 140 (P): ----- 0.273 0.301 -0.486 -0.797 ----- RESID 141 (L): 3.163 -0.255 0.294 1.689 -2.383 0.336 RESID 142 (V): 6.407 0.476 -1.463 -0.553 -0.380 0.674 RESID 143 (T): -3.517 0.019 -1.036 -1.647 -0.128 0.294 RESID 144 (K): 1.402 0.307 0.503 0.327 -0.550 1.090 RESID 145 (M): 0.886 0.193 0.798 0.385 0.157 0.027 RESID 146 (C): 0.163 0.043 0.322 -1.414 14.987 0.108 RESID 147 (H): 1.258 -0.241 -1.382 1.946 -0.619 0.498 RESID 148 (I): 3.605 0.302 ----- 1.374 0.011 0.251 RESID 149 (G): 7.201 ----- -1.311 -1.756 ----- 0.346 RESID 150 (C): -2.501 -0.125 ----- -6.086 12.301 -0.394 RESID 151 (P): ----- -0.311 ----- -0.857 -1.198 ----- RESID 152 (D): -2.635 -0.048 0.123 -2.054 0.982 -0.572 RESID 153 (I): -1.182 -0.019 ----- 3.874 -2.002 0.665 RESID 154 (P): ----- 0.024 0.536 0.682 -1.119 ----- RESID 155 (S): -2.249 0.003 0.451 -0.026 0.189 -0.439 RESID 156 (L): 0.018 -0.069 1.998 1.237 1.038 0.582 RESID 157 (G): -1.778 ----- -0.421 1.164 ----- 0.230 RESID 158 (L): 0.213 0.251 -0.845 -2.396 0.789 0.731 RESID 159 (G): 1.500 ----- ----- -0.888 ----- 0.012 RESID 160 (P): ----- 0.056 1.203 -0.705 -0.677 ----- RESID 161 (Y): 0.429 0.214 ----- -1.377 -1.913 0.678 RESID 162 (V): ----- 0.648 ----- -1.244 5.678 ----- RESID 163 (S): -5.214 0.207 0.171 -0.950 0.494 0.181 RESID 164 (I): -3.091 -0.246 ----- 0.510 1.479 -0.209 RESID 165 (A): -2.267 0.063 0.475 0.098 1.522 0.448 RESID 166 (C): -0.734 0.002 -2.619 -3.993 19.554 0.579 RESID 167 (C): -0.036 0.504 -0.642 -3.438 15.356 0.333 RESID 168 (Q): -1.670 0.362 -0.277 0.215 4.274 0.535 RESID 169 (T): -1.295 0.206 -0.091 -0.673 -0.526 -0.017 RESID 170 (S): -1.621 0.523 0.153 2.198 -0.243 0.230 RESID 171 (L): -2.175 -0.177 -1.481 0.855 -1.413 0.919 RESID 172 (C): 0.965 -0.085 -0.776 0.401 19.473 0.519 RESID 173 (N): 3.205 -0.046 -1.215 -2.176 -3.517 0.183 RESID 174 (H): -1.900 -0.344 -1.727 -0.740 -1.349 -0.589 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 69 Average Difference: 0.084 +/- 3.398 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 81 Average Difference: -0.101 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.350 ppm Count: 65 Average Difference: 0.409 +/- 1.297 ppm DATA CS_STAT_INFO CA RMS: 2.130 ppm Count: 74 Average Difference: 0.622 +/- 2.051 ppm DATA CS_STAT_INFO CB RMS: 5.677 ppm Count: 67 Average Difference: -1.871 +/- 5.400 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 69 Average Difference: -0.214 +/- 0.612 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 116.159 7.384 RESID 101 (I): HA 4.608 4.608 4.882 -0.274 RESID 101 (I): C 172.659 172.659 173.719 -1.060 RESID 101 (I): CA 60.654 60.654 60.083 0.571 RESID 101 (I): CB 41.301 41.301 40.681 0.620 RESID 101 (I): H 8.681 8.681 7.628 1.054 RESID 102 (W): N 123.817 123.817 120.551 3.266 RESID 102 (W): HA 5.098 5.098 5.261 -0.163 RESID 102 (W): C 175.757 175.757 175.898 -0.141 RESID 102 (W): CA 55.779 55.779 55.755 0.024 RESID 102 (W): CB 30.206 30.206 30.204 0.002 RESID 102 (W): H 8.008 8.008 8.465 -0.457 RESID 103 (C): N 116.424 116.424 119.975 -3.551 RESID 103 (C): HA 5.095 5.095 4.776 0.319 RESID 103 (C): C 175.070 175.070 173.050 2.020 RESID 103 (C): CA 52.011 52.011 57.421 -5.410 RESID 103 (C): CB 41.944 41.944 31.760 10.184 RESID 103 (C): H 8.481 8.481 8.918 -0.437 RESID 104 (H): N 123.159 123.159 118.797 4.362 RESID 104 (H): HA 4.596 4.596 5.179 -0.583 RESID 104 (H): C 176.075 176.075 175.402 0.673 RESID 104 (H): CA 58.733 58.733 55.452 3.281 RESID 104 (H): CB 30.984 30.984 30.098 0.886 RESID 104 (H): H 9.364 9.364 8.608 0.756 RESID 105 (Q): N 123.570 123.570 122.916 0.654 RESID 105 (Q): HA 4.978 4.978 4.740 0.238 RESID 105 (Q): C 173.623 173.623 174.699 -1.076 RESID 105 (Q): CA 54.369 54.369 55.362 -0.993 RESID 105 (Q): CB 30.782 30.782 29.459 1.323 RESID 105 (Q): H 8.108 8.108 8.148 -0.040 RESID 106 (C): N 118.604 118.604 119.751 -1.147 RESID 106 (C): HA 4.951 4.951 4.438 0.513 RESID 106 (C): C 171.120 171.120 176.446 -5.326 RESID 106 (C): CA 53.907 53.907 58.870 -4.963 RESID 106 (C): CB 40.639 40.639 29.426 11.213 RESID 106 (C): H 8.458 8.458 8.183 0.275 RESID 107 (T): N 113.541 113.541 119.205 -5.664 RESID 107 (T): HA 5.500 5.500 4.113 1.387 RESID 107 (T): C 173.592 173.592 174.152 -0.560 RESID 107 (T): CA 60.161 60.161 64.531 -4.370 RESID 107 (T): CB 71.879 71.879 68.817 3.062 RESID 107 (T): H 8.400 8.400 8.763 -0.363 RESID 108 (G): N 110.549 110.549 108.872 1.677 RESID 108 (G): C 171.694 171.694 173.086 -1.392 RESID 108 (G): CA 45.448 45.448 44.679 0.769 RESID 108 (G): H 8.817 8.817 7.700 1.117 RESID 109 (F): N 120.830 120.830 123.539 -2.709 RESID 109 (F): HA 5.124 5.124 4.641 0.483 RESID 109 (F): C 177.225 177.225 175.191 2.034 RESID 109 (F): CA 58.438 58.438 56.792 1.645 RESID 109 (F): CB 38.408 38.408 40.243 -1.835 RESID 109 (F): H 8.924 8.924 8.522 0.402 RESID 110 (G): N 113.069 113.069 107.996 5.073 RESID 110 (G): C 172.546 172.546 174.993 -2.447 RESID 110 (G): CA 45.708 45.708 45.227 0.481 RESID 110 (G): H 9.442 9.442 8.381 1.061 RESID 111 (G): N 106.335 106.335 105.479 0.856 RESID 111 (G): C 171.664 171.664 174.898 -3.234 RESID 111 (G): CA 44.256 44.256 44.456 -0.200 RESID 111 (G): H 7.095 7.095 8.241 -1.146 RESID 112 (C): N 111.804 111.804 119.357 -7.553 RESID 112 (C): HA 4.756 4.756 4.434 0.322 RESID 112 (C): C 171.027 171.027 174.309 -3.282 RESID 112 (C): CA 56.123 56.123 59.315 -3.192 RESID 112 (C): CB 41.790 41.790 28.325 13.465 RESID 112 (C): H 8.477 8.477 8.302 0.175 RESID 113 (S): N 116.083 116.083 118.607 -2.524 RESID 113 (S): HA 4.603 4.603 4.194 0.409 RESID 113 (S): C 174.536 174.536 173.023 1.513 RESID 113 (S): CA 56.493 56.493 57.612 -1.119 RESID 113 (S): CB 65.160 65.160 64.957 0.203 RESID 113 (S): H 8.693 8.693 8.550 0.143 RESID 114 (H): N 126.668 126.668 122.734 3.934 RESID 114 (H): HA 4.568 4.568 4.618 -0.050 RESID 114 (H): C 172.515 172.515 174.017 -1.502 RESID 114 (H): CA 56.887 56.887 56.687 0.200 RESID 114 (H): CB 27.276 27.276 31.462 -4.186 RESID 114 (H): H 11.587 11.587 8.173 3.414 RESID 115 (G): N 119.128 119.128 111.648 7.480 RESID 115 (G): C 173.018 173.018 173.405 -0.387 RESID 115 (G): CA 46.457 46.457 45.580 0.878 RESID 115 (G): H 9.361 9.361 8.585 0.776 RESID 116 (S): N 118.656 118.656 119.916 -1.260 RESID 116 (S): HA 4.451 4.451 4.791 -0.340 RESID 116 (S): C 171.848 171.848 173.288 -1.440 RESID 116 (S): CA 57.256 57.256 55.945 1.311 RESID 116 (S): CB 64.697 64.697 65.325 -0.628 RESID 116 (S): H 8.151 8.151 8.850 -0.699 RESID 117 (R): N 124.682 124.682 120.857 3.825 RESID 117 (R): HA 2.954 2.954 3.429 -0.475 RESID 117 (R): C 176.671 176.671 175.758 0.913 RESID 117 (R): CA 56.755 56.755 56.264 0.491 RESID 117 (R): CB 30.117 30.117 30.080 0.037 RESID 117 (R): H 7.629 7.629 8.045 -0.416 RESID 118 (C): N 122.932 122.932 120.895 2.037 RESID 118 (C): HA 4.874 4.874 4.445 0.429 RESID 118 (C): C 174.577 174.577 174.660 -0.083 RESID 118 (C): CA 52.996 52.996 58.627 -5.631 RESID 118 (C): CB 39.297 39.297 28.617 10.680 RESID 118 (C): H 7.852 7.852 7.825 0.027 RESID 119 (L): N 120.027 120.027 123.958 -3.931 RESID 119 (L): HA 4.301 4.301 4.084 0.217 RESID 119 (L): C 178.394 178.394 178.000 0.394 RESID 119 (L): CA 55.216 55.216 54.820 0.396 RESID 119 (L): CB 41.691 41.691 42.505 -0.813 RESID 119 (L): H 7.980 7.980 8.568 -0.588 RESID 120 (R): N 120.159 120.159 124.427 -4.268 RESID 120 (R): HA 4.038 4.038 3.962 0.076 RESID 120 (R): C 175.624 175.624 175.813 -0.189 RESID 120 (R): CA 58.416 58.416 58.753 -0.337 RESID 120 (R): CB 29.988 29.988 29.169 0.819 RESID 120 (R): H 8.523 8.523 8.753 -0.230 RESID 121 (D): N 115.199 115.199 118.439 -3.240 RESID 121 (D): HA 4.530 4.530 4.540 -0.010 RESID 121 (D): C 175.593 175.593 175.638 -0.045 RESID 121 (D): CA 54.424 54.424 54.977 -0.553 RESID 121 (D): CB 40.034 40.034 40.859 -0.825 RESID 121 (D): H 8.252 8.252 8.360 -0.108 RESID 122 (S): N 114.383 114.383 115.218 -0.835 RESID 122 (S): HA 4.124 4.124 4.311 -0.187 RESID 122 (S): C 173.264 173.264 174.265 -1.001 RESID 122 (S): CA 60.703 60.703 58.601 2.102 RESID 122 (S): CB 62.879 62.879 62.600 0.279 RESID 122 (S): H 7.612 7.612 7.723 -0.111 RESID 123 (T): N 111.852 111.852 118.942 -7.090 RESID 123 (T): HA 4.519 4.519 4.545 -0.026 RESID 123 (T): C 173.356 173.356 173.765 -0.409 RESID 123 (T): CA 61.888 61.888 61.608 0.280 RESID 123 (T): CB 70.830 70.830 69.032 1.798 RESID 123 (T): H 8.413 8.413 8.281 0.132 RESID 124 (H): N 120.615 120.615 117.726 2.889 RESID 124 (H): HA 5.156 5.156 4.883 0.273 RESID 124 (H): C 174.177 174.177 173.997 0.180 RESID 124 (H): CA 56.000 56.000 55.683 0.317 RESID 124 (H): CB 34.744 34.744 33.476 1.268 RESID 124 (H): H 8.630 8.630 7.752 0.878 RESID 125 (C): N 115.755 115.755 117.894 -2.139 RESID 125 (C): HA 5.716 5.716 5.257 0.459 RESID 125 (C): C 174.906 174.906 173.293 1.613 RESID 125 (C): CA 52.172 52.172 57.837 -5.665 RESID 125 (C): CB 36.484 36.484 29.992 6.492 RESID 125 (C): H 9.102 9.102 8.572 0.530 RESID 126 (V): N 121.353 121.353 121.199 0.154 RESID 126 (V): HA 5.199 5.199 4.499 0.700 RESID 126 (V): C 176.004 176.004 174.773 1.231 RESID 126 (V): CA 60.555 60.555 60.892 -0.338 RESID 126 (V): CB 35.605 35.605 34.463 1.142 RESID 126 (V): H 9.077 9.077 9.229 -0.152 RESID 127 (T): N 125.497 125.497 123.715 1.782 RESID 127 (T): HA 5.192 5.192 5.079 0.113 RESID 127 (T): C 173.510 173.510 174.159 -0.649 RESID 127 (T): CA 61.909 61.909 61.033 0.876 RESID 127 (T): CB 71.018 71.018 69.553 1.465 RESID 127 (T): H 9.031 9.031 8.780 0.251 RESID 128 (T): N 121.196 121.196 118.151 3.045 RESID 128 (T): HA 5.500 5.500 5.236 0.264 RESID 128 (T): C 172.228 172.228 172.449 -0.221 RESID 128 (T): CA 59.004 59.004 59.094 -0.090 RESID 128 (T): CB 70.306 70.306 71.607 -1.301 RESID 128 (T): H 9.625 9.625 8.298 1.327 RESID 129 (A): N 124.169 124.169 120.829 3.340 RESID 129 (A): HA 5.500 5.500 5.123 0.377 RESID 129 (A): C 176.424 176.424 176.054 0.370 RESID 129 (A): CA 50.495 50.495 51.254 -0.759 RESID 129 (A): CB 21.348 21.348 22.080 -0.732 RESID 129 (A): H 8.539 8.539 8.180 0.359 RESID 130 (T): N 116.687 116.687 115.896 0.791 RESID 130 (T): HA 4.890 4.890 4.755 0.135 RESID 130 (T): C 172.854 172.854 174.139 -1.285 RESID 130 (T): CA 60.678 60.678 59.106 1.572 RESID 130 (T): CB 70.352 70.352 72.240 -1.888 RESID 130 (T): H 8.636 8.636 8.579 0.057 RESID 131 (R): N 124.260 124.260 120.209 4.051 RESID 131 (R): HA 4.650 4.650 4.185 0.465 RESID 131 (R): C 175.603 175.603 177.409 -1.806 RESID 131 (R): CA 55.458 55.458 56.865 -1.407 RESID 131 (R): CB 30.755 30.755 31.080 -0.325 RESID 131 (R): H 8.540 8.540 8.491 0.049 RESID 132 (V): N 121.349 121.349 124.565 -3.216 RESID 132 (V): HA 4.232 4.232 4.002 0.230 RESID 132 (V): C 175.727 175.727 176.573 -0.846 RESID 132 (V): CA 61.835 61.835 63.468 -1.633 RESID 132 (V): CB 32.636 32.636 29.636 3.000 RESID 132 (V): H 8.430 8.430 8.692 -0.262 RESID 133 (L): N 124.364 124.364 124.224 0.140 RESID 133 (L): HA 4.452 4.452 4.189 0.263 RESID 133 (L): C 176.753 176.753 177.512 -0.759 RESID 133 (L): CA 54.748 54.748 57.442 -2.694 RESID 133 (L): CB 41.873 41.873 41.741 0.132 RESID 133 (L): H 8.246 8.246 8.469 -0.223 RESID 134 (S): N 114.791 114.791 114.307 0.484 RESID 134 (S): HA 4.490 4.490 4.327 0.163 RESID 134 (S): C 173.900 173.900 175.006 -1.106 RESID 134 (S): CA 57.970 57.970 58.642 -0.671 RESID 134 (S): CB 63.375 63.375 63.329 0.046 RESID 134 (S): H 8.078 8.078 8.112 -0.034 RESID 135 (N): N 119.634 119.634 116.989 2.645 RESID 135 (N): HA 4.777 4.777 4.437 0.340 RESID 135 (N): C 175.337 175.337 173.951 1.386 RESID 135 (N): CA 53.070 53.070 54.515 -1.445 RESID 135 (N): CB 38.346 38.346 37.383 0.963 RESID 135 (N): H 8.287 8.287 7.934 0.353 RESID 136 (T): N 112.097 112.097 113.685 -1.588 RESID 136 (T): HA 4.311 4.311 4.322 -0.011 RESID 136 (T): C 174.280 174.280 174.622 -0.342 RESID 136 (T): CA 62.131 62.131 62.398 -0.266 RESID 136 (T): CB 69.106 69.106 69.620 -0.514 RESID 136 (T): H 8.085 8.085 7.903 0.182 RESID 137 (E): N 120.207 120.207 126.425 -6.218 RESID 137 (E): HA 4.364 4.364 4.387 -0.023 RESID 137 (E): C 175.296 175.296 175.797 -0.501 RESID 137 (E): CA 55.754 55.754 56.873 -1.119 RESID 137 (E): CB 29.189 29.189 29.566 -0.377 RESID 137 (E): H 8.035 8.035 8.808 -0.773 RESID 138 (D): N 119.742 119.742 119.815 -0.073 RESID 138 (D): HA 4.605 4.605 4.628 -0.023 RESID 138 (D): C 174.978 174.978 176.234 -1.256 RESID 138 (D): CA 53.880 53.880 55.814 -1.934 RESID 138 (D): CB 40.235 40.235 41.644 -1.409 RESID 138 (D): H 8.097 8.097 7.961 0.136 RESID 139 (L): N 121.008 121.008 118.748 2.260 RESID 139 (L): HA 4.777 4.777 4.765 0.012 RESID 139 (L): CA 52.011 52.011 52.232 -0.221 RESID 139 (L): CB 42.693 42.693 43.900 -1.207 RESID 139 (L): H 8.021 8.021 7.649 0.372 RESID 140 (P): HA 4.634 4.634 4.456 0.178 RESID 140 (P): C 175.419 175.419 175.685 -0.266 RESID 140 (P): CA 62.063 62.063 62.192 -0.129 RESID 140 (P): CB 31.890 31.890 32.629 -0.739 RESID 141 (L): N 123.715 123.715 120.212 3.503 RESID 141 (L): HA 4.176 4.176 4.535 -0.359 RESID 141 (L): C 175.870 175.870 175.722 0.148 RESID 141 (L): CA 55.190 55.190 53.819 1.371 RESID 141 (L): CB 41.678 41.678 42.836 -1.158 RESID 141 (L): H 8.569 8.569 7.900 0.669 RESID 142 (V): N 131.573 131.573 123.676 7.897 RESID 142 (V): HA 5.150 5.150 4.800 0.350 RESID 142 (V): C 174.198 174.198 175.439 -1.241 RESID 142 (V): CA 60.583 60.583 60.455 0.128 RESID 142 (V): CB 33.230 33.230 35.519 -2.289 RESID 142 (V): H 9.005 9.005 8.239 0.766 RESID 143 (T): N 121.430 121.430 120.011 1.419 RESID 143 (T): HA 4.967 4.967 4.602 0.365 RESID 143 (T): C 172.546 172.546 172.890 -0.344 RESID 143 (T): CA 61.343 61.343 62.149 -0.806 RESID 143 (T): CB 69.917 69.917 70.118 -0.201 RESID 143 (T): H 8.744 8.744 8.631 0.113 RESID 144 (K): N 126.310 126.310 128.360 -2.050 RESID 144 (K): HA 5.589 5.589 5.572 0.017 RESID 144 (K): C 175.839 175.839 176.571 -0.732 RESID 144 (K): CA 54.667 54.667 55.254 -0.587 RESID 144 (K): CB 35.577 35.577 34.969 0.608 RESID 144 (K): H 9.397 9.397 8.123 1.274 RESID 145 (M): N 117.942 117.942 118.440 -0.498 RESID 145 (M): HA 5.058 5.058 4.896 0.162 RESID 145 (M): C 174.454 174.454 173.501 0.953 RESID 145 (M): CA 54.843 54.843 54.508 0.335 RESID 145 (M): CB 35.827 35.827 35.761 0.066 RESID 145 (M): H 8.729 8.729 8.574 0.155 RESID 146 (C): N 119.031 119.031 117.023 2.008 RESID 146 (C): HA 5.508 5.508 5.476 0.032 RESID 146 (C): C 175.029 175.029 174.359 0.670 RESID 146 (C): CA 56.669 56.669 57.634 -0.965 RESID 146 (C): CB 46.298 46.298 30.117 16.181 RESID 146 (C): H 8.642 8.642 8.547 0.095 RESID 147 (H): N 120.858 120.858 119.525 1.333 RESID 147 (H): HA 4.643 4.643 4.666 -0.023 RESID 147 (H): C 173.223 173.223 174.329 -1.106 RESID 147 (H): CA 57.601 57.601 56.321 1.280 RESID 147 (H): CB 33.820 33.820 32.882 0.938 RESID 147 (H): H 9.423 9.423 8.599 0.824 RESID 148 (I): N 125.370 125.370 121.149 4.221 RESID 148 (I): HA 4.370 4.370 4.366 0.004 RESID 148 (I): CA 62.538 62.538 61.576 0.962 RESID 148 (I): CB 36.096 36.096 36.757 -0.661 RESID 148 (I): H 8.374 8.374 8.044 0.330 RESID 149 (G): N 118.093 118.093 110.316 7.777 RESID 149 (G): C 170.853 170.853 172.142 -1.289 RESID 149 (G): CA 43.541 43.541 44.895 -1.354 RESID 149 (G): H 8.367 8.367 7.505 0.862 RESID 150 (C): N 118.529 118.529 120.881 -2.352 RESID 150 (C): HA 4.818 4.818 4.871 -0.053 RESID 150 (C): CA 50.265 50.265 56.681 -6.416 RESID 150 (C): CB 38.752 38.752 25.918 12.834 RESID 150 (C): H 8.187 8.187 8.519 -0.332 RESID 151 (P): HA 4.344 4.344 4.528 -0.184 RESID 151 (P): CA 62.428 62.428 62.868 -0.440 RESID 151 (P): CB 31.672 31.672 32.316 -0.644 RESID 152 (D): N 117.148 117.148 118.991 -1.843 RESID 152 (D): HA 4.640 4.640 4.733 -0.093 RESID 152 (D): C 175.624 175.624 175.451 0.173 RESID 152 (D): CA 51.410 51.410 53.669 -2.259 RESID 152 (D): CB 41.691 41.691 41.449 0.242 RESID 152 (D): H 7.668 7.668 8.223 -0.555 RESID 153 (I): N 119.719 119.719 123.148 -3.429 RESID 153 (I): HA 3.913 3.913 4.470 -0.557 RESID 153 (I): CA 64.996 64.996 58.689 6.307 RESID 153 (I): CB 35.994 35.994 38.769 -2.775 RESID 153 (I): H 8.327 8.327 8.483 -0.156 RESID 154 (P): HA 4.364 4.364 4.434 -0.070 RESID 154 (P): C 178.333 178.333 177.967 0.366 RESID 154 (P): CA 65.003 65.003 64.472 0.532 RESID 154 (P): CB 30.777 30.777 31.892 -1.115 RESID 155 (S): N 112.667 112.667 112.718 -0.051 RESID 155 (S): HA 4.303 4.303 4.242 0.061 RESID 155 (S): C 175.450 175.450 175.729 -0.279 RESID 155 (S): CA 60.312 60.312 59.737 0.575 RESID 155 (S): CB 62.816 62.816 62.568 0.248 RESID 155 (S): H 7.883 7.883 8.111 -0.228 RESID 156 (L): N 120.903 120.903 121.382 -0.479 RESID 156 (L): HA 4.305 4.305 4.154 0.151 RESID 156 (L): C 177.974 177.974 176.772 1.202 RESID 156 (L): CA 55.516 55.516 56.256 -0.740 RESID 156 (L): CB 42.080 42.080 42.305 -0.225 RESID 156 (L): H 7.770 7.770 7.493 0.277 RESID 157 (G): N 105.004 105.004 104.438 0.566 RESID 157 (G): C 174.321 174.321 174.073 0.248 RESID 157 (G): CA 46.187 46.187 44.958 1.229 RESID 157 (G): H 7.666 7.666 7.428 0.238 RESID 158 (L): N 119.534 119.534 122.744 -3.210 RESID 158 (L): HA 4.532 4.532 4.289 0.243 RESID 158 (L): C 176.712 176.712 176.814 -0.102 RESID 158 (L): CA 53.760 53.760 57.090 -3.330 RESID 158 (L): CB 42.761 42.761 42.545 0.216 RESID 158 (L): H 8.203 8.203 8.459 -0.256 RESID 159 (G): N 108.700 108.700 102.586 6.114 RESID 159 (G): CA 44.416 44.416 45.219 -0.803 RESID 159 (G): H 8.055 8.055 7.703 0.352 RESID 160 (P): HA 4.376 4.376 4.363 0.013 RESID 160 (P): C 177.112 177.112 176.585 0.527 RESID 160 (P): CA 63.311 63.311 63.970 -0.659 RESID 160 (P): CB 31.562 31.562 31.823 -0.261 RESID 161 (Y): N 119.287 119.287 117.083 2.204 RESID 161 (Y): HA 4.818 4.818 4.431 0.387 RESID 161 (Y): CA 56.419 56.419 58.097 -1.678 RESID 161 (Y): CB 36.961 36.961 38.008 -1.047 RESID 161 (Y): H 8.130 8.130 8.012 0.118 RESID 162 (V): HA 4.733 4.733 3.978 0.755 RESID 162 (V): CA 60.346 60.346 62.891 -2.545 RESID 162 (V): CB 38.408 38.408 32.351 6.057 RESID 163 (S): N 119.428 119.428 115.927 3.501 RESID 163 (S): HA 4.788 4.788 4.757 0.031 RESID 163 (S): C 173.141 173.141 173.332 -0.191 RESID 163 (S): CA 56.672 56.672 57.780 -1.108 RESID 163 (S): CB 64.650 64.650 65.301 -0.651 RESID 163 (S): H 8.641 8.641 7.878 0.763 RESID 164 (I): N 123.448 123.448 123.397 0.051 RESID 164 (I): HA 4.746 4.746 4.245 0.501 RESID 164 (I): CA 60.629 60.629 60.606 0.023 RESID 164 (I): CB 41.311 41.311 40.621 0.690 RESID 164 (I): H 8.496 8.496 8.517 -0.021 RESID 165 (A): N 129.783 129.783 130.578 -0.795 RESID 165 (A): HA 4.870 4.870 4.761 0.109 RESID 165 (A): C 176.219 176.219 176.008 0.211 RESID 165 (A): CA 50.780 50.780 51.562 -0.782 RESID 165 (A): CB 21.348 21.348 20.465 0.882 RESID 165 (A): H 8.941 8.941 8.314 0.627 RESID 166 (C): N 119.842 119.842 120.527 -0.685 RESID 166 (C): HA 5.552 5.552 5.524 0.028 RESID 166 (C): C 172.289 172.289 174.905 -2.616 RESID 166 (C): CA 53.119 53.119 57.241 -4.122 RESID 166 (C): CB 48.826 48.826 29.913 18.913 RESID 166 (C): H 9.049 9.049 8.430 0.619 RESID 167 (C): N 118.569 118.569 117.341 1.228 RESID 167 (C): HA 5.236 5.236 4.883 0.353 RESID 167 (C): C 173.562 173.562 173.171 0.391 RESID 167 (C): CA 55.141 55.141 58.445 -3.304 RESID 167 (C): CB 45.463 45.463 29.775 15.688 RESID 167 (C): H 9.297 9.297 8.959 0.338 RESID 168 (Q): N 118.916 118.916 120.327 -1.411 RESID 168 (Q): HA 4.830 4.830 4.490 0.340 RESID 168 (Q): C 174.362 174.362 174.617 -0.255 RESID 168 (Q): CA 55.985 55.985 55.693 0.292 RESID 168 (Q): CB 31.688 31.688 27.887 3.801 RESID 168 (Q): H 9.105 9.105 8.637 0.468 RESID 169 (T): N 110.926 110.926 113.377 -2.451 RESID 169 (T): HA 4.813 4.813 4.573 0.240 RESID 169 (T): C 173.859 173.859 173.916 -0.057 RESID 169 (T): CA 60.038 60.038 60.444 -0.406 RESID 169 (T): CB 71.377 71.377 71.926 -0.549 RESID 169 (T): H 7.540 7.540 7.553 -0.013 RESID 170 (S): N 117.386 117.386 119.105 -1.719 RESID 170 (S): HA 4.850 4.850 4.297 0.553 RESID 170 (S): C 175.757 175.757 175.697 0.060 RESID 170 (S): CA 60.987 60.987 58.842 2.145 RESID 170 (S): CB 63.104 63.104 63.296 -0.192 RESID 170 (S): H 8.814 8.814 8.494 0.320 RESID 171 (L): N 116.724 116.724 118.429 -1.705 RESID 171 (L): HA 3.660 3.660 3.674 -0.014 RESID 171 (L): C 176.055 176.055 177.232 -1.177 RESID 171 (L): CA 56.025 56.025 55.471 0.554 RESID 171 (L): CB 37.288 37.288 38.880 -1.592 RESID 171 (L): H 9.570 9.570 8.401 1.169 RESID 172 (C): N 113.842 113.842 112.954 0.888 RESID 172 (C): HA 4.614 4.614 4.691 -0.077 RESID 172 (C): C 174.424 174.424 174.884 -0.460 RESID 172 (C): CA 57.810 57.810 57.751 0.060 RESID 172 (C): CB 45.571 45.571 26.181 19.390 RESID 172 (C): H 8.221 8.221 7.790 0.431 RESID 173 (N): N 121.019 121.019 117.314 3.705 RESID 173 (N): HA 4.757 4.757 4.925 -0.168 RESID 173 (N): C 174.239 174.239 175.906 -1.667 RESID 173 (N): CA 51.765 51.765 53.566 -1.801 RESID 173 (N): CB 35.401 35.401 38.733 -3.332 RESID 173 (N): H 8.458 8.458 8.156 0.302 RESID 174 (H): N 115.973 115.973 118.638 -2.665 RESID 174 (H): HA 4.312 4.312 4.773 -0.461 RESID 174 (H): C 173.213 173.213 174.285 -1.072 RESID 174 (H): CA 53.844 53.844 54.754 -0.910 RESID 174 (H): CB 29.110 29.110 30.682 -1.572 RESID 174 (H): H 7.170 7.170 7.691 -0.521 N HA C CA CB H RESID 102 (W): 3.266 -0.163 -0.141 0.024 0.002 -0.457 RESID 103 (C): -3.551 0.319 2.020 -5.410 10.184 -0.437 RESID 104 (H): 4.362 -0.583 0.673 3.281 0.886 0.756 RESID 105 (Q): 0.654 0.238 -1.076 -0.993 1.323 -0.040 RESID 106 (C): -1.147 0.513 -5.326 -4.963 11.213 0.275 RESID 107 (T): -5.664 1.387 -0.560 -4.370 3.062 -0.363 RESID 108 (G): 1.677 ----- -1.392 0.769 ----- 1.117 RESID 109 (F): -2.709 0.483 2.034 1.645 -1.835 0.402 RESID 110 (G): 5.073 ----- -2.447 0.481 ----- 1.061 RESID 111 (G): 0.856 ----- -3.234 -0.200 ----- -1.146 RESID 112 (C): -7.553 0.322 -3.282 -3.192 13.465 0.175 RESID 113 (S): -2.524 0.409 1.513 -1.119 0.203 0.143 RESID 114 (H): 3.934 -0.050 -1.502 0.200 -4.186 3.414 RESID 115 (G): 7.480 ----- -0.387 0.878 ----- 0.776 RESID 116 (S): -1.260 -0.340 -1.440 1.311 -0.628 -0.699 RESID 117 (R): 3.825 -0.475 0.913 0.491 0.037 -0.416 RESID 118 (C): 2.037 0.429 -0.083 -5.631 10.680 0.027 RESID 119 (L): -3.931 0.217 0.394 0.396 -0.813 -0.588 RESID 120 (R): -4.268 0.076 -0.189 -0.337 0.819 -0.230 RESID 121 (D): -3.240 -0.010 -0.045 -0.553 -0.825 -0.108 RESID 122 (S): -0.835 -0.187 -1.001 2.102 0.279 -0.111 RESID 123 (T): -7.090 -0.026 -0.409 0.280 1.798 0.132 RESID 124 (H): 2.889 0.273 0.180 0.317 1.268 0.878 RESID 125 (C): -2.139 0.459 1.613 -5.665 6.492 0.530 RESID 126 (V): 0.154 0.700 1.231 -0.338 1.142 -0.152 RESID 127 (T): 1.782 0.113 -0.649 0.876 1.465 0.251 RESID 128 (T): 3.045 0.264 -0.221 -0.090 -1.301 1.327 RESID 129 (A): 3.340 0.377 0.370 -0.759 -0.732 0.359 RESID 130 (T): 0.791 0.135 -1.285 1.572 -1.888 0.057 RESID 131 (R): 4.051 0.465 -1.806 -1.407 -0.325 0.049 RESID 132 (V): -3.216 0.230 -0.846 -1.633 3.000 -0.262 RESID 133 (L): 0.140 0.263 -0.759 -2.694 0.132 -0.223 RESID 134 (S): 0.484 0.163 -1.106 -0.671 0.046 -0.034 RESID 135 (N): 2.645 0.340 1.386 -1.445 0.963 0.353 RESID 136 (T): -1.588 -0.011 -0.342 -0.266 -0.514 0.182 RESID 137 (E): -6.218 -0.023 -0.501 -1.119 -0.377 -0.773 RESID 138 (D): -0.073 -0.023 -1.256 -1.934 -1.409 0.136 RESID 139 (L): 2.260 0.012 ----- -0.221 -1.207 0.372 RESID 140 (P): ----- 0.178 -0.266 -0.129 -0.739 ----- RESID 141 (L): 3.503 -0.359 0.148 1.371 -1.158 0.669 RESID 142 (V): 7.897 0.350 -1.241 0.128 -2.289 0.766 RESID 143 (T): 1.419 0.365 -0.344 -0.806 -0.201 0.113 RESID 144 (K): -2.050 0.017 -0.732 -0.587 0.608 1.274 RESID 145 (M): -0.498 0.162 0.953 0.335 0.066 0.155 RESID 146 (C): 2.008 0.032 0.670 -0.965 16.181 0.095 RESID 147 (H): 1.333 -0.023 -1.106 1.280 0.938 0.824 RESID 148 (I): 4.221 0.004 ----- 0.962 -0.661 0.330 RESID 149 (G): 7.777 ----- -1.289 -1.354 ----- 0.862 RESID 150 (C): -2.352 -0.053 ----- -6.416 12.834 -0.332 RESID 151 (P): ----- -0.184 ----- -0.440 -0.644 ----- RESID 152 (D): -1.843 -0.093 0.173 -2.259 0.242 -0.555 RESID 153 (I): -3.429 -0.557 ----- 6.307 -2.775 -0.156 RESID 154 (P): ----- -0.070 0.366 0.532 -1.115 ----- RESID 155 (S): -0.051 0.061 -0.279 0.575 0.248 -0.228 RESID 156 (L): -0.479 0.151 1.202 -0.740 -0.225 0.277 RESID 157 (G): 0.566 ----- 0.248 1.229 ----- 0.238 RESID 158 (L): -3.210 0.243 -0.102 -3.330 0.216 -0.256 RESID 159 (G): 6.114 ----- ----- -0.803 ----- 0.352 RESID 160 (P): ----- 0.013 0.527 -0.659 -0.261 ----- RESID 161 (Y): 2.204 0.387 ----- -1.678 -1.047 0.118 RESID 162 (V): ----- 0.755 ----- -2.545 6.057 ----- RESID 163 (S): 3.501 0.031 -0.191 -1.108 -0.651 0.763 RESID 164 (I): 0.051 0.501 ----- 0.023 0.690 -0.021 RESID 165 (A): -0.795 0.109 0.211 -0.782 0.882 0.627 RESID 166 (C): -0.685 0.028 -2.616 -4.122 18.913 0.619 RESID 167 (C): 1.228 0.353 0.391 -3.304 15.688 0.338 RESID 168 (Q): -1.411 0.340 -0.255 0.292 3.801 0.468 RESID 169 (T): -2.451 0.240 -0.057 -0.406 -0.549 -0.013 RESID 170 (S): -1.719 0.553 0.060 2.145 -0.192 0.320 RESID 171 (L): -1.705 -0.014 -1.177 0.554 -1.592 1.169 RESID 172 (C): 0.888 -0.077 -0.460 0.060 19.390 0.431 RESID 173 (N): 3.705 -0.168 -1.667 -1.801 -3.332 0.302 RESID 174 (H): -2.665 -0.461 -1.072 -0.910 -1.572 -0.521 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 69 Average Difference: -0.380 +/- 3.461 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 81 Average Difference: -0.104 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.331 ppm Count: 65 Average Difference: 0.430 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 2.184 ppm Count: 74 Average Difference: 0.664 +/- 2.095 ppm DATA CS_STAT_INFO CB RMS: 5.633 ppm Count: 67 Average Difference: -1.952 +/- 5.324 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 69 Average Difference: -0.244 +/- 0.645 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 116.495 7.048 RESID 101 (I): HA 4.608 4.608 4.630 -0.022 RESID 101 (I): C 172.659 172.659 174.302 -1.643 RESID 101 (I): CA 60.654 60.654 60.631 0.023 RESID 101 (I): CB 41.301 41.301 39.683 1.618 RESID 101 (I): H 8.681 8.681 7.759 0.922 RESID 102 (W): N 123.817 123.817 121.150 2.667 RESID 102 (W): HA 5.098 5.098 5.191 -0.093 RESID 102 (W): C 175.757 175.757 175.952 -0.195 RESID 102 (W): CA 55.779 55.779 55.865 -0.086 RESID 102 (W): CB 30.206 30.206 30.133 0.073 RESID 102 (W): H 8.008 8.008 8.533 -0.525 RESID 103 (C): N 116.424 116.424 119.859 -3.435 RESID 103 (C): HA 5.095 5.095 4.776 0.319 RESID 103 (C): C 175.070 175.070 172.903 2.167 RESID 103 (C): CA 52.011 52.011 57.416 -5.405 RESID 103 (C): CB 41.944 41.944 31.783 10.161 RESID 103 (C): H 8.481 8.481 8.818 -0.337 RESID 104 (H): N 123.159 123.159 119.206 3.953 RESID 104 (H): HA 4.596 4.596 5.378 -0.782 RESID 104 (H): C 176.075 176.075 175.846 0.229 RESID 104 (H): CA 58.733 58.733 55.441 3.292 RESID 104 (H): CB 30.984 30.984 29.926 1.058 RESID 104 (H): H 9.364 9.364 8.551 0.813 RESID 105 (Q): N 123.570 123.570 125.644 -2.074 RESID 105 (Q): HA 4.978 4.978 4.630 0.348 RESID 105 (Q): C 173.623 173.623 174.766 -1.143 RESID 105 (Q): CA 54.369 54.369 54.441 -0.071 RESID 105 (Q): CB 30.782 30.782 27.470 3.312 RESID 105 (Q): H 8.108 8.108 8.197 -0.089 RESID 106 (C): N 118.604 118.604 119.714 -1.110 RESID 106 (C): HA 4.951 4.951 4.605 0.346 RESID 106 (C): C 171.120 171.120 176.234 -5.114 RESID 106 (C): CA 53.907 53.907 58.666 -4.759 RESID 106 (C): CB 40.639 40.639 29.201 11.438 RESID 106 (C): H 8.458 8.458 7.798 0.660 RESID 107 (T): N 113.541 113.541 119.614 -6.073 RESID 107 (T): HA 5.500 5.500 4.294 1.206 RESID 107 (T): C 173.592 173.592 174.552 -0.960 RESID 107 (T): CA 60.161 60.161 64.488 -4.327 RESID 107 (T): CB 71.879 71.879 69.462 2.417 RESID 107 (T): H 8.400 8.400 9.008 -0.608 RESID 108 (G): N 110.549 110.549 107.242 3.307 RESID 108 (G): C 171.694 171.694 172.525 -0.831 RESID 108 (G): CA 45.448 45.448 44.311 1.137 RESID 108 (G): H 8.817 8.817 7.303 1.514 RESID 109 (F): N 120.830 120.830 118.455 2.375 RESID 109 (F): HA 5.124 5.124 4.127 0.997 RESID 109 (F): C 177.225 177.225 176.899 0.326 RESID 109 (F): CA 58.438 58.438 58.080 0.358 RESID 109 (F): CB 38.408 38.408 35.693 2.715 RESID 109 (F): H 8.924 8.924 8.247 0.677 RESID 110 (G): N 113.069 113.069 107.379 5.690 RESID 110 (G): C 172.546 172.546 175.490 -2.944 RESID 110 (G): CA 45.708 45.708 45.323 0.385 RESID 110 (G): H 9.442 9.442 8.169 1.273 RESID 111 (G): N 106.335 106.335 107.319 -0.984 RESID 111 (G): C 171.664 171.664 175.511 -3.847 RESID 111 (G): CA 44.256 44.256 45.195 -0.939 RESID 111 (G): H 7.095 7.095 8.133 -1.038 RESID 112 (C): N 111.804 111.804 117.773 -5.969 RESID 112 (C): HA 4.756 4.756 4.331 0.425 RESID 112 (C): C 171.027 171.027 174.106 -3.079 RESID 112 (C): CA 56.123 56.123 58.295 -2.172 RESID 112 (C): CB 41.790 41.790 28.742 13.048 RESID 112 (C): H 8.477 8.477 7.865 0.612 RESID 113 (S): N 116.083 116.083 116.033 0.050 RESID 113 (S): HA 4.603 4.603 4.037 0.566 RESID 113 (S): C 174.536 174.536 172.716 1.820 RESID 113 (S): CA 56.493 56.493 57.301 -0.808 RESID 113 (S): CB 65.160 65.160 64.321 0.839 RESID 113 (S): H 8.693 8.693 7.914 0.779 RESID 114 (H): N 126.668 126.668 121.970 4.698 RESID 114 (H): HA 4.568 4.568 4.622 -0.054 RESID 114 (H): C 172.515 172.515 173.964 -1.449 RESID 114 (H): CA 56.887 56.887 55.952 0.935 RESID 114 (H): CB 27.276 27.276 32.276 -5.000 RESID 114 (H): H 11.587 11.587 8.008 3.579 RESID 115 (G): N 119.128 119.128 112.472 6.656 RESID 115 (G): C 173.018 173.018 174.154 -1.136 RESID 115 (G): CA 46.457 46.457 45.764 0.694 RESID 115 (G): H 9.361 9.361 8.763 0.598 RESID 116 (S): N 118.656 118.656 120.664 -2.008 RESID 116 (S): HA 4.451 4.451 4.749 -0.298 RESID 116 (S): C 171.848 171.848 173.774 -1.926 RESID 116 (S): CA 57.256 57.256 57.179 0.077 RESID 116 (S): CB 64.697 64.697 66.776 -2.079 RESID 116 (S): H 8.151 8.151 8.958 -0.807 RESID 117 (R): N 124.682 124.682 121.839 2.843 RESID 117 (R): HA 2.954 2.954 3.464 -0.510 RESID 117 (R): C 176.671 176.671 176.244 0.427 RESID 117 (R): CA 56.755 56.755 56.073 0.682 RESID 117 (R): CB 30.117 30.117 29.766 0.351 RESID 117 (R): H 7.629 7.629 8.181 -0.552 RESID 118 (C): N 122.932 122.932 123.369 -0.437 RESID 118 (C): HA 4.874 4.874 4.327 0.547 RESID 118 (C): C 174.577 174.577 174.169 0.408 RESID 118 (C): CA 52.996 52.996 59.337 -6.341 RESID 118 (C): CB 39.297 39.297 27.873 11.424 RESID 118 (C): H 7.852 7.852 7.668 0.184 RESID 119 (L): N 120.027 120.027 121.401 -1.374 RESID 119 (L): HA 4.301 4.301 4.074 0.227 RESID 119 (L): C 178.394 178.394 178.058 0.336 RESID 119 (L): CA 55.216 55.216 55.208 0.008 RESID 119 (L): CB 41.691 41.691 42.289 -0.598 RESID 119 (L): H 7.980 7.980 8.370 -0.390 RESID 120 (R): N 120.159 120.159 121.072 -0.913 RESID 120 (R): HA 4.038 4.038 3.943 0.095 RESID 120 (R): C 175.624 175.624 176.284 -0.660 RESID 120 (R): CA 58.416 58.416 58.422 -0.006 RESID 120 (R): CB 29.988 29.988 30.003 -0.015 RESID 120 (R): H 8.523 8.523 8.373 0.150 RESID 121 (D): N 115.199 115.199 118.231 -3.032 RESID 121 (D): HA 4.530 4.530 4.633 -0.103 RESID 121 (D): C 175.593 175.593 176.041 -0.448 RESID 121 (D): CA 54.424 54.424 54.923 -0.499 RESID 121 (D): CB 40.034 40.034 40.654 -0.620 RESID 121 (D): H 8.252 8.252 8.249 0.003 RESID 122 (S): N 114.383 114.383 115.973 -1.590 RESID 122 (S): HA 4.124 4.124 4.448 -0.324 RESID 122 (S): C 173.264 173.264 174.311 -1.047 RESID 122 (S): CA 60.703 60.703 59.364 1.339 RESID 122 (S): CB 62.879 62.879 62.027 0.852 RESID 122 (S): H 7.612 7.612 8.026 -0.414 RESID 123 (T): N 111.852 111.852 119.403 -7.551 RESID 123 (T): HA 4.519 4.519 4.368 0.151 RESID 123 (T): C 173.356 173.356 173.335 0.021 RESID 123 (T): CA 61.888 61.888 61.477 0.411 RESID 123 (T): CB 70.830 70.830 68.849 1.981 RESID 123 (T): H 8.413 8.413 8.160 0.253 RESID 124 (H): N 120.615 120.615 118.148 2.467 RESID 124 (H): HA 5.156 5.156 4.943 0.213 RESID 124 (H): C 174.177 174.177 173.707 0.470 RESID 124 (H): CA 56.000 56.000 55.191 0.808 RESID 124 (H): CB 34.744 34.744 33.642 1.102 RESID 124 (H): H 8.630 8.630 7.714 0.916 RESID 125 (C): N 115.755 115.755 118.255 -2.500 RESID 125 (C): HA 5.716 5.716 5.386 0.330 RESID 125 (C): C 174.906 174.906 173.533 1.373 RESID 125 (C): CA 52.172 52.172 57.496 -5.324 RESID 125 (C): CB 36.484 36.484 29.696 6.788 RESID 125 (C): H 9.102 9.102 8.552 0.550 RESID 126 (V): N 121.353 121.353 120.087 1.266 RESID 126 (V): HA 5.199 5.199 4.938 0.261 RESID 126 (V): C 176.004 176.004 175.073 0.931 RESID 126 (V): CA 60.555 60.555 60.856 -0.301 RESID 126 (V): CB 35.605 35.605 35.508 0.097 RESID 126 (V): H 9.077 9.077 9.199 -0.122 RESID 127 (T): N 125.497 125.497 123.104 2.393 RESID 127 (T): HA 5.192 5.192 4.817 0.375 RESID 127 (T): C 173.510 173.510 173.818 -0.308 RESID 127 (T): CA 61.909 61.909 61.351 0.558 RESID 127 (T): CB 71.018 71.018 69.343 1.675 RESID 127 (T): H 9.031 9.031 9.121 -0.090 RESID 128 (T): N 121.196 121.196 118.154 3.042 RESID 128 (T): HA 5.500 5.500 5.343 0.157 RESID 128 (T): C 172.228 172.228 172.787 -0.559 RESID 128 (T): CA 59.004 59.004 58.929 0.075 RESID 128 (T): CB 70.306 70.306 71.802 -1.496 RESID 128 (T): H 9.625 9.625 9.066 0.559 RESID 129 (A): N 124.169 124.169 122.407 1.762 RESID 129 (A): HA 5.500 5.500 4.990 0.510 RESID 129 (A): C 176.424 176.424 175.844 0.580 RESID 129 (A): CA 50.495 50.495 51.368 -0.873 RESID 129 (A): CB 21.348 21.348 21.194 0.154 RESID 129 (A): H 8.539 8.539 8.120 0.419 RESID 130 (T): N 116.687 116.687 115.763 0.924 RESID 130 (T): HA 4.890 4.890 4.720 0.170 RESID 130 (T): C 172.854 172.854 173.606 -0.752 RESID 130 (T): CA 60.678 60.678 60.318 0.360 RESID 130 (T): CB 70.352 70.352 70.848 -0.496 RESID 130 (T): H 8.636 8.636 9.036 -0.400 RESID 131 (R): N 124.260 124.260 122.999 1.261 RESID 131 (R): HA 4.650 4.650 4.701 -0.051 RESID 131 (R): C 175.603 175.603 174.732 0.871 RESID 131 (R): CA 55.458 55.458 55.806 -0.348 RESID 131 (R): CB 30.755 30.755 31.608 -0.853 RESID 131 (R): H 8.540 8.540 8.413 0.127 RESID 132 (V): N 121.349 121.349 122.033 -0.684 RESID 132 (V): HA 4.232 4.232 4.359 -0.127 RESID 132 (V): C 175.727 175.727 176.074 -0.347 RESID 132 (V): CA 61.835 61.835 61.211 0.625 RESID 132 (V): CB 32.636 32.636 34.976 -2.340 RESID 132 (V): H 8.430 8.430 8.454 -0.024 RESID 133 (L): N 124.364 124.364 125.804 -1.440 RESID 133 (L): HA 4.452 4.452 4.553 -0.101 RESID 133 (L): C 176.753 176.753 177.573 -0.820 RESID 133 (L): CA 54.748 54.748 56.917 -2.169 RESID 133 (L): CB 41.873 41.873 41.911 -0.038 RESID 133 (L): H 8.246 8.246 8.578 -0.332 RESID 134 (S): N 114.791 114.791 114.705 0.086 RESID 134 (S): HA 4.490 4.490 4.457 0.033 RESID 134 (S): C 173.900 173.900 174.519 -0.619 RESID 134 (S): CA 57.970 57.970 59.981 -2.011 RESID 134 (S): CB 63.375 63.375 63.350 0.025 RESID 134 (S): H 8.078 8.078 8.296 -0.218 RESID 135 (N): N 119.634 119.634 118.880 0.754 RESID 135 (N): HA 4.777 4.777 5.266 -0.489 RESID 135 (N): C 175.337 175.337 174.127 1.210 RESID 135 (N): CA 53.070 53.070 52.114 0.956 RESID 135 (N): CB 38.346 38.346 39.014 -0.668 RESID 135 (N): H 8.287 8.287 7.710 0.577 RESID 136 (T): N 112.097 112.097 117.623 -5.526 RESID 136 (T): HA 4.311 4.311 4.341 -0.030 RESID 136 (T): C 174.280 174.280 174.391 -0.111 RESID 136 (T): CA 62.131 62.131 63.239 -1.109 RESID 136 (T): CB 69.106 69.106 67.997 1.109 RESID 136 (T): H 8.085 8.085 7.726 0.359 RESID 137 (E): N 120.207 120.207 126.413 -6.206 RESID 137 (E): HA 4.364 4.364 4.481 -0.117 RESID 137 (E): C 175.296 175.296 176.342 -1.046 RESID 137 (E): CA 55.754 55.754 56.896 -1.142 RESID 137 (E): CB 29.189 29.189 29.563 -0.374 RESID 137 (E): H 8.035 8.035 8.025 0.010 RESID 138 (D): N 119.742 119.742 119.868 -0.126 RESID 138 (D): HA 4.605 4.605 4.737 -0.132 RESID 138 (D): C 174.978 174.978 175.805 -0.827 RESID 138 (D): CA 53.880 53.880 55.312 -1.432 RESID 138 (D): CB 40.235 40.235 41.730 -1.495 RESID 138 (D): H 8.097 8.097 8.540 -0.443 RESID 139 (L): N 121.008 121.008 119.794 1.214 RESID 139 (L): HA 4.777 4.777 4.850 -0.073 RESID 139 (L): CA 52.011 52.011 52.111 -0.100 RESID 139 (L): CB 42.693 42.693 43.621 -0.928 RESID 139 (L): H 8.021 8.021 7.720 0.301 RESID 140 (P): HA 4.634 4.634 4.464 0.170 RESID 140 (P): C 175.419 175.419 176.009 -0.590 RESID 140 (P): CA 62.063 62.063 62.426 -0.363 RESID 140 (P): CB 31.890 31.890 32.787 -0.897 RESID 141 (L): N 123.715 123.715 120.481 3.234 RESID 141 (L): HA 4.176 4.176 4.449 -0.273 RESID 141 (L): C 175.870 175.870 175.328 0.542 RESID 141 (L): CA 55.190 55.190 53.830 1.360 RESID 141 (L): CB 41.678 41.678 42.715 -1.036 RESID 141 (L): H 8.569 8.569 7.776 0.793 RESID 142 (V): N 131.573 131.573 126.978 4.595 RESID 142 (V): HA 5.150 5.150 4.139 1.011 RESID 142 (V): C 174.198 174.198 175.379 -1.181 RESID 142 (V): CA 60.583 60.583 62.319 -1.736 RESID 142 (V): CB 33.230 33.230 33.304 -0.074 RESID 142 (V): H 9.005 9.005 8.275 0.730 RESID 143 (T): N 121.430 121.430 120.000 1.430 RESID 143 (T): HA 4.967 4.967 4.568 0.399 RESID 143 (T): C 172.546 172.546 173.016 -0.470 RESID 143 (T): CA 61.343 61.343 62.155 -0.812 RESID 143 (T): CB 69.917 69.917 71.033 -1.116 RESID 143 (T): H 8.744 8.744 8.339 0.405 RESID 144 (K): N 126.310 126.310 127.459 -1.149 RESID 144 (K): HA 5.589 5.589 5.583 0.006 RESID 144 (K): C 175.839 175.839 175.802 0.037 RESID 144 (K): CA 54.667 54.667 54.661 0.006 RESID 144 (K): CB 35.577 35.577 36.385 -0.808 RESID 144 (K): H 9.397 9.397 8.162 1.235 RESID 145 (M): N 117.942 117.942 116.638 1.304 RESID 145 (M): HA 5.058 5.058 5.060 -0.002 RESID 145 (M): C 174.454 174.454 173.390 1.064 RESID 145 (M): CA 54.843 54.843 54.853 -0.010 RESID 145 (M): CB 35.827 35.827 35.931 -0.104 RESID 145 (M): H 8.729 8.729 8.750 -0.021 RESID 146 (C): N 119.031 119.031 118.438 0.593 RESID 146 (C): HA 5.508 5.508 5.551 -0.043 RESID 146 (C): C 175.029 175.029 174.057 0.972 RESID 146 (C): CA 56.669 56.669 58.082 -1.413 RESID 146 (C): CB 46.298 46.298 30.899 15.399 RESID 146 (C): H 8.642 8.642 8.514 0.128 RESID 147 (H): N 120.858 120.858 118.369 2.489 RESID 147 (H): HA 4.643 4.643 4.845 -0.202 RESID 147 (H): C 173.223 173.223 173.452 -0.229 RESID 147 (H): CA 57.601 57.601 55.949 1.652 RESID 147 (H): CB 33.820 33.820 33.832 -0.012 RESID 147 (H): H 9.423 9.423 9.006 0.417 RESID 148 (I): N 125.370 125.370 120.796 4.574 RESID 148 (I): HA 4.370 4.370 4.327 0.043 RESID 148 (I): CA 62.538 62.538 61.647 0.891 RESID 148 (I): CB 36.096 36.096 36.230 -0.134 RESID 148 (I): H 8.374 8.374 8.016 0.358 RESID 149 (G): N 118.093 118.093 109.527 8.566 RESID 149 (G): C 170.853 170.853 172.437 -1.584 RESID 149 (G): CA 43.541 43.541 45.390 -1.849 RESID 149 (G): H 8.367 8.367 7.337 1.030 RESID 150 (C): N 118.529 118.529 122.022 -3.493 RESID 150 (C): HA 4.818 4.818 4.977 -0.159 RESID 150 (C): CA 50.265 50.265 56.517 -6.252 RESID 150 (C): CB 38.752 38.752 27.674 11.078 RESID 150 (C): H 8.187 8.187 8.274 -0.087 RESID 151 (P): HA 4.344 4.344 4.433 -0.089 RESID 151 (P): CA 62.428 62.428 63.076 -0.648 RESID 151 (P): CB 31.672 31.672 30.442 1.230 RESID 152 (D): N 117.148 117.148 123.416 -6.268 RESID 152 (D): HA 4.640 4.640 4.294 0.346 RESID 152 (D): C 175.624 175.624 176.412 -0.788 RESID 152 (D): CA 51.410 51.410 55.836 -4.426 RESID 152 (D): CB 41.691 41.691 41.049 0.642 RESID 152 (D): H 7.668 7.668 8.275 -0.607 RESID 153 (I): N 119.719 119.719 117.931 1.788 RESID 153 (I): HA 3.913 3.913 3.957 -0.044 RESID 153 (I): CA 64.996 64.996 60.709 4.287 RESID 153 (I): CB 35.994 35.994 37.456 -1.462 RESID 153 (I): H 8.327 8.327 8.175 0.152 RESID 154 (P): HA 4.364 4.364 4.331 0.033 RESID 154 (P): C 178.333 178.333 178.145 0.188 RESID 154 (P): CA 65.003 65.003 64.561 0.442 RESID 154 (P): CB 30.777 30.777 31.930 -1.153 RESID 155 (S): N 112.667 112.667 114.718 -2.051 RESID 155 (S): HA 4.303 4.303 4.315 -0.012 RESID 155 (S): C 175.450 175.450 175.742 -0.292 RESID 155 (S): CA 60.312 60.312 60.204 0.108 RESID 155 (S): CB 62.816 62.816 62.988 -0.172 RESID 155 (S): H 7.883 7.883 8.200 -0.317 RESID 156 (L): N 120.903 120.903 117.413 3.490 RESID 156 (L): HA 4.305 4.305 4.336 -0.031 RESID 156 (L): C 177.974 177.974 177.137 0.837 RESID 156 (L): CA 55.516 55.516 56.156 -0.640 RESID 156 (L): CB 42.080 42.080 41.951 0.129 RESID 156 (L): H 7.770 7.770 7.496 0.274 RESID 157 (G): N 105.004 105.004 108.090 -3.086 RESID 157 (G): C 174.321 174.321 173.599 0.722 RESID 157 (G): CA 46.187 46.187 45.512 0.675 RESID 157 (G): H 7.666 7.666 7.574 0.092 RESID 158 (L): N 119.534 119.534 120.045 -0.511 RESID 158 (L): HA 4.532 4.532 4.634 -0.102 RESID 158 (L): C 176.712 176.712 175.920 0.792 RESID 158 (L): CA 53.760 53.760 55.429 -1.669 RESID 158 (L): CB 42.761 42.761 42.726 0.035 RESID 158 (L): H 8.203 8.203 8.352 -0.149 RESID 159 (G): N 108.700 108.700 107.279 1.421 RESID 159 (G): CA 44.416 44.416 45.337 -0.921 RESID 159 (G): H 8.055 8.055 7.791 0.264 RESID 160 (P): HA 4.376 4.376 4.393 -0.017 RESID 160 (P): C 177.112 177.112 176.872 0.240 RESID 160 (P): CA 63.311 63.311 64.168 -0.857 RESID 160 (P): CB 31.562 31.562 32.077 -0.515 RESID 161 (Y): N 119.287 119.287 118.595 0.692 RESID 161 (Y): HA 4.818 4.818 4.460 0.358 RESID 161 (Y): CA 56.419 56.419 57.384 -0.965 RESID 161 (Y): CB 36.961 36.961 38.097 -1.136 RESID 161 (Y): H 8.130 8.130 7.702 0.428 RESID 162 (V): HA 4.733 4.733 3.775 0.958 RESID 162 (V): CA 60.346 60.346 63.361 -3.015 RESID 162 (V): CB 38.408 38.408 32.481 5.927 RESID 163 (S): N 119.428 119.428 124.809 -5.381 RESID 163 (S): HA 4.788 4.788 4.422 0.366 RESID 163 (S): C 173.141 173.141 173.083 0.058 RESID 163 (S): CA 56.672 56.672 58.849 -2.177 RESID 163 (S): CB 64.650 64.650 63.495 1.155 RESID 163 (S): H 8.641 8.641 8.322 0.319 RESID 164 (I): N 123.448 123.448 123.983 -0.535 RESID 164 (I): HA 4.746 4.746 4.682 0.064 RESID 164 (I): CA 60.629 60.629 60.202 0.428 RESID 164 (I): CB 41.311 41.311 42.403 -1.092 RESID 164 (I): H 8.496 8.496 8.346 0.150 RESID 165 (A): N 129.783 129.783 128.264 1.519 RESID 165 (A): HA 4.870 4.870 4.771 0.099 RESID 165 (A): C 176.219 176.219 175.361 0.858 RESID 165 (A): CA 50.780 50.780 51.352 -0.572 RESID 165 (A): CB 21.348 21.348 21.309 0.039 RESID 165 (A): H 8.941 8.941 8.550 0.391 RESID 166 (C): N 119.842 119.842 121.247 -1.405 RESID 166 (C): HA 5.552 5.552 5.589 -0.037 RESID 166 (C): C 172.289 172.289 175.178 -2.889 RESID 166 (C): CA 53.119 53.119 57.130 -4.011 RESID 166 (C): CB 48.826 48.826 29.286 19.540 RESID 166 (C): H 9.049 9.049 8.506 0.543 RESID 167 (C): N 118.569 118.569 119.828 -1.259 RESID 167 (C): HA 5.236 5.236 4.909 0.327 RESID 167 (C): C 173.562 173.562 174.443 -0.881 RESID 167 (C): CA 55.141 55.141 58.312 -3.171 RESID 167 (C): CB 45.463 45.463 30.681 14.782 RESID 167 (C): H 9.297 9.297 9.012 0.285 RESID 168 (Q): N 118.916 118.916 120.023 -1.107 RESID 168 (Q): HA 4.830 4.830 4.416 0.414 RESID 168 (Q): C 174.362 174.362 174.778 -0.416 RESID 168 (Q): CA 55.985 55.985 55.830 0.155 RESID 168 (Q): CB 31.688 31.688 27.485 4.203 RESID 168 (Q): H 9.105 9.105 8.713 0.392 RESID 169 (T): N 110.926 110.926 112.014 -1.088 RESID 169 (T): HA 4.813 4.813 4.572 0.241 RESID 169 (T): C 173.859 173.859 173.876 -0.017 RESID 169 (T): CA 60.038 60.038 60.160 -0.123 RESID 169 (T): CB 71.377 71.377 71.895 -0.518 RESID 169 (T): H 7.540 7.540 7.433 0.107 RESID 170 (S): N 117.386 117.386 119.038 -1.652 RESID 170 (S): HA 4.850 4.850 4.317 0.533 RESID 170 (S): C 175.757 175.757 175.556 0.201 RESID 170 (S): CA 60.987 60.987 58.766 2.221 RESID 170 (S): CB 63.104 63.104 63.517 -0.413 RESID 170 (S): H 8.814 8.814 8.491 0.323 RESID 171 (L): N 116.724 116.724 118.888 -2.164 RESID 171 (L): HA 3.660 3.660 3.785 -0.125 RESID 171 (L): C 176.055 176.055 177.136 -1.081 RESID 171 (L): CA 56.025 56.025 55.605 0.420 RESID 171 (L): CB 37.288 37.288 39.510 -2.222 RESID 171 (L): H 9.570 9.570 8.559 1.011 RESID 172 (C): N 113.842 113.842 114.403 -0.561 RESID 172 (C): HA 4.614 4.614 4.489 0.125 RESID 172 (C): C 174.424 174.424 175.289 -0.865 RESID 172 (C): CA 57.810 57.810 57.858 -0.048 RESID 172 (C): CB 45.571 45.571 25.905 19.666 RESID 172 (C): H 8.221 8.221 7.690 0.531 RESID 173 (N): N 121.019 121.019 117.773 3.246 RESID 173 (N): HA 4.757 4.757 4.871 -0.114 RESID 173 (N): C 174.239 174.239 175.576 -1.337 RESID 173 (N): CA 51.765 51.765 52.773 -1.008 RESID 173 (N): CB 35.401 35.401 38.296 -2.895 RESID 173 (N): H 8.458 8.458 8.046 0.412 RESID 174 (H): N 115.973 115.973 120.458 -4.485 RESID 174 (H): HA 4.312 4.312 4.512 -0.200 RESID 174 (H): C 173.213 173.213 175.391 -2.178 RESID 174 (H): CA 53.844 53.844 58.202 -4.358 RESID 174 (H): CB 29.110 29.110 30.543 -1.433 RESID 174 (H): H 7.170 7.170 7.648 -0.478 N HA C CA CB H RESID 102 (W): 2.667 -0.093 -0.195 -0.086 0.073 -0.525 RESID 103 (C): -3.435 0.319 2.167 -5.405 10.161 -0.337 RESID 104 (H): 3.953 -0.782 0.229 3.292 1.058 0.813 RESID 105 (Q): -2.074 0.348 -1.143 -0.071 3.312 -0.089 RESID 106 (C): -1.110 0.346 -5.114 -4.759 11.438 0.660 RESID 107 (T): -6.073 1.206 -0.960 -4.327 2.417 -0.608 RESID 108 (G): 3.307 ----- -0.831 1.137 ----- 1.514 RESID 109 (F): 2.375 0.997 0.326 0.358 2.715 0.677 RESID 110 (G): 5.690 ----- -2.944 0.385 ----- 1.273 RESID 111 (G): -0.984 ----- -3.847 -0.939 ----- -1.038 RESID 112 (C): -5.969 0.425 -3.079 -2.172 13.048 0.612 RESID 113 (S): 0.050 0.566 1.820 -0.808 0.839 0.779 RESID 114 (H): 4.698 -0.054 -1.449 0.935 -5.000 3.579 RESID 115 (G): 6.656 ----- -1.136 0.694 ----- 0.598 RESID 116 (S): -2.008 -0.298 -1.926 0.077 -2.079 -0.807 RESID 117 (R): 2.843 -0.510 0.427 0.682 0.351 -0.552 RESID 118 (C): -0.437 0.547 0.408 -6.341 11.424 0.184 RESID 119 (L): -1.374 0.227 0.336 0.008 -0.598 -0.390 RESID 120 (R): -0.913 0.095 -0.660 -0.006 -0.015 0.150 RESID 121 (D): -3.032 -0.103 -0.448 -0.499 -0.620 0.003 RESID 122 (S): -1.590 -0.324 -1.047 1.339 0.852 -0.414 RESID 123 (T): -7.551 0.151 0.021 0.411 1.981 0.253 RESID 124 (H): 2.467 0.213 0.470 0.808 1.102 0.916 RESID 125 (C): -2.500 0.330 1.373 -5.324 6.788 0.550 RESID 126 (V): 1.266 0.261 0.931 -0.301 0.097 -0.122 RESID 127 (T): 2.393 0.375 -0.308 0.558 1.675 -0.090 RESID 128 (T): 3.042 0.157 -0.559 0.075 -1.496 0.559 RESID 129 (A): 1.762 0.510 0.580 -0.873 0.154 0.419 RESID 130 (T): 0.924 0.170 -0.752 0.360 -0.496 -0.400 RESID 131 (R): 1.261 -0.051 0.871 -0.348 -0.853 0.127 RESID 132 (V): -0.684 -0.127 -0.347 0.625 -2.340 -0.024 RESID 133 (L): -1.440 -0.101 -0.820 -2.169 -0.038 -0.332 RESID 134 (S): 0.086 0.033 -0.619 -2.011 0.025 -0.218 RESID 135 (N): 0.754 -0.489 1.210 0.956 -0.668 0.577 RESID 136 (T): -5.526 -0.030 -0.111 -1.109 1.109 0.359 RESID 137 (E): -6.206 -0.117 -1.046 -1.142 -0.374 0.010 RESID 138 (D): -0.126 -0.132 -0.827 -1.432 -1.495 -0.443 RESID 139 (L): 1.214 -0.073 ----- -0.100 -0.928 0.301 RESID 140 (P): ----- 0.170 -0.590 -0.363 -0.897 ----- RESID 141 (L): 3.234 -0.273 0.542 1.360 -1.036 0.793 RESID 142 (V): 4.595 1.011 -1.181 -1.736 -0.074 0.730 RESID 143 (T): 1.430 0.399 -0.470 -0.812 -1.116 0.405 RESID 144 (K): -1.149 0.006 0.037 0.006 -0.808 1.235 RESID 145 (M): 1.304 -0.002 1.064 -0.010 -0.104 -0.021 RESID 146 (C): 0.593 -0.043 0.972 -1.413 15.399 0.128 RESID 147 (H): 2.489 -0.202 -0.229 1.652 -0.012 0.417 RESID 148 (I): 4.574 0.043 ----- 0.891 -0.134 0.358 RESID 149 (G): 8.566 ----- -1.584 -1.849 ----- 1.030 RESID 150 (C): -3.493 -0.159 ----- -6.252 11.078 -0.087 RESID 151 (P): ----- -0.089 ----- -0.648 1.230 ----- RESID 152 (D): -6.268 0.346 -0.788 -4.426 0.642 -0.607 RESID 153 (I): 1.788 -0.044 ----- 4.287 -1.462 0.152 RESID 154 (P): ----- 0.033 0.188 0.442 -1.153 ----- RESID 155 (S): -2.051 -0.012 -0.292 0.108 -0.172 -0.317 RESID 156 (L): 3.490 -0.031 0.837 -0.640 0.129 0.274 RESID 157 (G): -3.086 ----- 0.722 0.675 ----- 0.092 RESID 158 (L): -0.511 -0.102 0.792 -1.669 0.035 -0.149 RESID 159 (G): 1.421 ----- ----- -0.921 ----- 0.264 RESID 160 (P): ----- -0.017 0.240 -0.857 -0.515 ----- RESID 161 (Y): 0.692 0.358 ----- -0.965 -1.136 0.428 RESID 162 (V): ----- 0.958 ----- -3.015 5.927 ----- RESID 163 (S): -5.381 0.366 0.058 -2.177 1.155 0.319 RESID 164 (I): -0.535 0.064 ----- 0.428 -1.092 0.150 RESID 165 (A): 1.519 0.099 0.858 -0.572 0.039 0.391 RESID 166 (C): -1.405 -0.037 -2.889 -4.011 19.540 0.543 RESID 167 (C): -1.259 0.327 -0.881 -3.171 14.782 0.285 RESID 168 (Q): -1.107 0.414 -0.416 0.155 4.203 0.392 RESID 169 (T): -1.088 0.241 -0.017 -0.123 -0.518 0.107 RESID 170 (S): -1.652 0.533 0.201 2.221 -0.413 0.323 RESID 171 (L): -2.164 -0.125 -1.081 0.420 -2.222 1.011 RESID 172 (C): -0.561 0.125 -0.865 -0.048 19.666 0.531 RESID 173 (N): 3.246 -0.114 -1.337 -1.008 -2.895 0.412 RESID 174 (H): -4.485 -0.200 -2.178 -4.358 -1.433 -0.478 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 69 Average Difference: -0.060 +/- 3.358 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 81 Average Difference: -0.103 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 65 Average Difference: 0.445 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 2.152 ppm Count: 74 Average Difference: 0.755 +/- 2.029 ppm DATA CS_STAT_INFO CB RMS: 5.586 ppm Count: 67 Average Difference: -1.968 +/- 5.268 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 69 Average Difference: -0.269 +/- 0.655 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 117.962 5.581 RESID 101 (I): HA 4.608 4.608 4.838 -0.230 RESID 101 (I): C 172.659 172.659 173.870 -1.211 RESID 101 (I): CA 60.654 60.654 60.000 0.654 RESID 101 (I): CB 41.301 41.301 41.592 -0.291 RESID 101 (I): H 8.681 8.681 8.299 0.382 RESID 102 (W): N 123.817 123.817 123.712 0.105 RESID 102 (W): HA 5.098 5.098 4.794 0.304 RESID 102 (W): C 175.757 175.757 175.697 0.060 RESID 102 (W): CA 55.779 55.779 56.592 -0.813 RESID 102 (W): CB 30.206 30.206 29.776 0.430 RESID 102 (W): H 8.008 8.008 8.619 -0.611 RESID 103 (C): N 116.424 116.424 118.235 -1.811 RESID 103 (C): HA 5.095 5.095 4.806 0.289 RESID 103 (C): C 175.070 175.070 173.692 1.378 RESID 103 (C): CA 52.011 52.011 57.832 -5.821 RESID 103 (C): CB 41.944 41.944 32.417 9.527 RESID 103 (C): H 8.481 8.481 9.303 -0.822 RESID 104 (H): N 123.159 123.159 119.650 3.509 RESID 104 (H): HA 4.596 4.596 5.276 -0.680 RESID 104 (H): C 176.075 176.075 175.668 0.407 RESID 104 (H): CA 58.733 58.733 56.041 2.692 RESID 104 (H): CB 30.984 30.984 30.351 0.633 RESID 104 (H): H 9.364 9.364 8.756 0.608 RESID 105 (Q): N 123.570 123.570 125.684 -2.114 RESID 105 (Q): HA 4.978 4.978 4.798 0.180 RESID 105 (Q): C 173.623 173.623 174.837 -1.214 RESID 105 (Q): CA 54.369 54.369 54.922 -0.553 RESID 105 (Q): CB 30.782 30.782 28.674 2.108 RESID 105 (Q): H 8.108 8.108 8.144 -0.036 RESID 106 (C): N 118.604 118.604 120.877 -2.273 RESID 106 (C): HA 4.951 4.951 4.737 0.214 RESID 106 (C): C 171.120 171.120 176.192 -5.072 RESID 106 (C): CA 53.907 53.907 58.267 -4.360 RESID 106 (C): CB 40.639 40.639 29.595 11.044 RESID 106 (C): H 8.458 8.458 8.105 0.353 RESID 107 (T): N 113.541 113.541 120.023 -6.482 RESID 107 (T): HA 5.500 5.500 4.268 1.232 RESID 107 (T): C 173.592 173.592 175.351 -1.759 RESID 107 (T): CA 60.161 60.161 65.871 -5.710 RESID 107 (T): CB 71.879 71.879 69.507 2.372 RESID 107 (T): H 8.400 8.400 9.061 -0.661 RESID 108 (G): N 110.549 110.549 107.049 3.500 RESID 108 (G): C 171.694 171.694 172.940 -1.246 RESID 108 (G): CA 45.448 45.448 44.835 0.613 RESID 108 (G): H 8.817 8.817 7.557 1.260 RESID 109 (F): N 120.830 120.830 119.371 1.459 RESID 109 (F): HA 5.124 5.124 4.091 1.033 RESID 109 (F): C 177.225 177.225 176.041 1.184 RESID 109 (F): CA 58.438 58.438 58.764 -0.326 RESID 109 (F): CB 38.408 38.408 35.694 2.714 RESID 109 (F): H 8.924 8.924 8.194 0.730 RESID 110 (G): N 113.069 113.069 105.910 7.159 RESID 110 (G): C 172.546 172.546 174.936 -2.390 RESID 110 (G): CA 45.708 45.708 45.242 0.466 RESID 110 (G): H 9.442 9.442 7.962 1.480 RESID 111 (G): N 106.335 106.335 108.235 -1.900 RESID 111 (G): C 171.664 171.664 175.666 -4.002 RESID 111 (G): CA 44.256 44.256 44.458 -0.202 RESID 111 (G): H 7.095 7.095 7.971 -0.876 RESID 112 (C): N 111.804 111.804 117.824 -6.020 RESID 112 (C): HA 4.756 4.756 4.371 0.385 RESID 112 (C): C 171.027 171.027 173.525 -2.498 RESID 112 (C): CA 56.123 56.123 58.109 -1.986 RESID 112 (C): CB 41.790 41.790 27.790 14.000 RESID 112 (C): H 8.477 8.477 7.814 0.663 RESID 113 (S): N 116.083 116.083 115.320 0.763 RESID 113 (S): HA 4.603 4.603 4.463 0.140 RESID 113 (S): C 174.536 174.536 173.469 1.067 RESID 113 (S): CA 56.493 56.493 57.680 -1.187 RESID 113 (S): CB 65.160 65.160 65.443 -0.283 RESID 113 (S): H 8.693 8.693 7.987 0.706 RESID 114 (H): N 126.668 126.668 120.611 6.057 RESID 114 (H): HA 4.568 4.568 4.693 -0.125 RESID 114 (H): C 172.515 172.515 174.382 -1.867 RESID 114 (H): CA 56.887 56.887 56.596 0.291 RESID 114 (H): CB 27.276 27.276 32.948 -5.672 RESID 114 (H): H 11.587 11.587 8.690 2.897 RESID 115 (G): N 119.128 119.128 112.320 6.808 RESID 115 (G): C 173.018 173.018 173.976 -0.958 RESID 115 (G): CA 46.457 46.457 45.323 1.134 RESID 115 (G): H 9.361 9.361 8.610 0.751 RESID 116 (S): N 118.656 118.656 121.124 -2.468 RESID 116 (S): HA 4.451 4.451 4.880 -0.429 RESID 116 (S): C 171.848 171.848 173.282 -1.434 RESID 116 (S): CA 57.256 57.256 56.954 0.302 RESID 116 (S): CB 64.697 64.697 66.630 -1.933 RESID 116 (S): H 8.151 8.151 8.883 -0.732 RESID 117 (R): N 124.682 124.682 122.604 2.078 RESID 117 (R): HA 2.954 2.954 3.641 -0.687 RESID 117 (R): C 176.671 176.671 176.042 0.629 RESID 117 (R): CA 56.755 56.755 55.870 0.885 RESID 117 (R): CB 30.117 30.117 29.498 0.619 RESID 117 (R): H 7.629 7.629 8.272 -0.643 RESID 118 (C): N 122.932 122.932 124.575 -1.643 RESID 118 (C): HA 4.874 4.874 4.217 0.657 RESID 118 (C): C 174.577 174.577 174.775 -0.198 RESID 118 (C): CA 52.996 52.996 59.439 -6.443 RESID 118 (C): CB 39.297 39.297 27.424 11.873 RESID 118 (C): H 7.852 7.852 7.847 0.005 RESID 119 (L): N 120.027 120.027 121.689 -1.662 RESID 119 (L): HA 4.301 4.301 4.424 -0.123 RESID 119 (L): C 178.394 178.394 178.750 -0.356 RESID 119 (L): CA 55.216 55.216 53.129 2.087 RESID 119 (L): CB 41.691 41.691 43.196 -1.505 RESID 119 (L): H 7.980 7.980 8.345 -0.365 RESID 120 (R): N 120.159 120.159 123.584 -3.425 RESID 120 (R): HA 4.038 4.038 3.852 0.186 RESID 120 (R): C 175.624 175.624 176.234 -0.610 RESID 120 (R): CA 58.416 58.416 59.123 -0.707 RESID 120 (R): CB 29.988 29.988 29.991 -0.003 RESID 120 (R): H 8.523 8.523 8.699 -0.176 RESID 121 (D): N 115.199 115.199 115.447 -0.248 RESID 121 (D): HA 4.530 4.530 4.425 0.105 RESID 121 (D): C 175.593 175.593 175.825 -0.232 RESID 121 (D): CA 54.424 54.424 55.455 -1.031 RESID 121 (D): CB 40.034 40.034 40.159 -0.125 RESID 121 (D): H 8.252 8.252 8.189 0.063 RESID 122 (S): N 114.383 114.383 114.079 0.304 RESID 122 (S): HA 4.124 4.124 4.388 -0.264 RESID 122 (S): C 173.264 173.264 174.117 -0.853 RESID 122 (S): CA 60.703 60.703 58.750 1.953 RESID 122 (S): CB 62.879 62.879 63.353 -0.474 RESID 122 (S): H 7.612 7.612 7.387 0.225 RESID 123 (T): N 111.852 111.852 117.017 -5.165 RESID 123 (T): HA 4.519 4.519 4.638 -0.119 RESID 123 (T): C 173.356 173.356 173.462 -0.106 RESID 123 (T): CA 61.888 61.888 61.529 0.359 RESID 123 (T): CB 70.830 70.830 70.602 0.228 RESID 123 (T): H 8.413 8.413 8.259 0.154 RESID 124 (H): N 120.615 120.615 118.787 1.828 RESID 124 (H): HA 5.156 5.156 4.876 0.280 RESID 124 (H): C 174.177 174.177 173.207 0.970 RESID 124 (H): CA 56.000 56.000 54.967 1.033 RESID 124 (H): CB 34.744 34.744 33.691 1.053 RESID 124 (H): H 8.630 8.630 7.863 0.767 RESID 125 (C): N 115.755 115.755 121.194 -5.439 RESID 125 (C): HA 5.716 5.716 4.694 1.022 RESID 125 (C): C 174.906 174.906 173.800 1.106 RESID 125 (C): CA 52.172 52.172 59.386 -7.215 RESID 125 (C): CB 36.484 36.484 27.324 9.160 RESID 125 (C): H 9.102 9.102 8.553 0.549 RESID 126 (V): N 121.353 121.353 125.272 -3.919 RESID 126 (V): HA 5.199 5.199 4.910 0.289 RESID 126 (V): C 176.004 176.004 175.408 0.596 RESID 126 (V): CA 60.555 60.555 60.895 -0.340 RESID 126 (V): CB 35.605 35.605 34.671 0.934 RESID 126 (V): H 9.077 9.077 9.121 -0.044 RESID 127 (T): N 125.497 125.497 121.946 3.551 RESID 127 (T): HA 5.192 5.192 4.768 0.424 RESID 127 (T): C 173.510 173.510 172.819 0.691 RESID 127 (T): CA 61.909 61.909 62.095 -0.186 RESID 127 (T): CB 71.018 71.018 71.474 -0.456 RESID 127 (T): H 9.031 9.031 8.451 0.580 RESID 128 (T): N 121.196 121.196 116.244 4.952 RESID 128 (T): HA 5.500 5.500 5.268 0.232 RESID 128 (T): C 172.228 172.228 172.760 -0.532 RESID 128 (T): CA 59.004 59.004 59.236 -0.232 RESID 128 (T): CB 70.306 70.306 72.345 -2.039 RESID 128 (T): H 9.625 9.625 8.923 0.702 RESID 129 (A): N 124.169 124.169 122.836 1.333 RESID 129 (A): HA 5.500 5.500 4.624 0.876 RESID 129 (A): C 176.424 176.424 175.443 0.981 RESID 129 (A): CA 50.495 50.495 52.075 -1.581 RESID 129 (A): CB 21.348 21.348 21.644 -0.296 RESID 129 (A): H 8.539 8.539 7.864 0.675 RESID 130 (T): N 116.687 116.687 112.889 3.798 RESID 130 (T): HA 4.890 4.890 4.568 0.322 RESID 130 (T): C 172.854 172.854 174.308 -1.454 RESID 130 (T): CA 60.678 60.678 60.707 -0.029 RESID 130 (T): CB 70.352 70.352 70.577 -0.225 RESID 130 (T): H 8.636 8.636 8.858 -0.222 RESID 131 (R): N 124.260 124.260 126.764 -2.504 RESID 131 (R): HA 4.650 4.650 4.324 0.326 RESID 131 (R): C 175.603 175.603 175.464 0.139 RESID 131 (R): CA 55.458 55.458 57.188 -1.730 RESID 131 (R): CB 30.755 30.755 30.878 -0.123 RESID 131 (R): H 8.540 8.540 8.590 -0.050 RESID 132 (V): N 121.349 121.349 122.839 -1.490 RESID 132 (V): HA 4.232 4.232 4.314 -0.082 RESID 132 (V): C 175.727 175.727 175.451 0.276 RESID 132 (V): CA 61.835 61.835 61.723 0.112 RESID 132 (V): CB 32.636 32.636 33.551 -0.915 RESID 132 (V): H 8.430 8.430 8.269 0.161 RESID 133 (L): N 124.364 124.364 126.365 -2.001 RESID 133 (L): HA 4.452 4.452 4.229 0.223 RESID 133 (L): C 176.753 176.753 176.994 -0.241 RESID 133 (L): CA 54.748 54.748 56.134 -1.386 RESID 133 (L): CB 41.873 41.873 42.349 -0.476 RESID 133 (L): H 8.246 8.246 8.346 -0.100 RESID 134 (S): N 114.791 114.791 115.720 -0.929 RESID 134 (S): HA 4.490 4.490 4.385 0.105 RESID 134 (S): C 173.900 173.900 174.519 -0.619 RESID 134 (S): CA 57.970 57.970 59.303 -1.333 RESID 134 (S): CB 63.375 63.375 63.543 -0.168 RESID 134 (S): H 8.078 8.078 7.830 0.248 RESID 135 (N): N 119.634 119.634 122.116 -2.482 RESID 135 (N): HA 4.777 4.777 4.824 -0.047 RESID 135 (N): C 175.337 175.337 175.467 -0.130 RESID 135 (N): CA 53.070 53.070 53.110 -0.040 RESID 135 (N): CB 38.346 38.346 38.779 -0.433 RESID 135 (N): H 8.287 8.287 8.680 -0.393 RESID 136 (T): N 112.097 112.097 114.918 -2.821 RESID 136 (T): HA 4.311 4.311 4.282 0.029 RESID 136 (T): C 174.280 174.280 175.903 -1.623 RESID 136 (T): CA 62.131 62.131 62.021 0.110 RESID 136 (T): CB 69.106 69.106 69.563 -0.457 RESID 136 (T): H 8.085 8.085 7.408 0.677 RESID 137 (E): N 120.207 120.207 120.395 -0.188 RESID 137 (E): HA 4.364 4.364 4.160 0.204 RESID 137 (E): C 175.296 175.296 176.561 -1.265 RESID 137 (E): CA 55.754 55.754 58.155 -2.401 RESID 137 (E): CB 29.189 29.189 28.975 0.214 RESID 137 (E): H 8.035 8.035 8.656 -0.621 RESID 138 (D): N 119.742 119.742 118.230 1.512 RESID 138 (D): HA 4.605 4.605 4.499 0.106 RESID 138 (D): C 174.978 174.978 176.285 -1.307 RESID 138 (D): CA 53.880 53.880 55.285 -1.405 RESID 138 (D): CB 40.235 40.235 41.108 -0.873 RESID 138 (D): H 8.097 8.097 8.040 0.057 RESID 139 (L): N 121.008 121.008 116.326 4.682 RESID 139 (L): HA 4.777 4.777 4.064 0.713 RESID 139 (L): CA 52.011 52.011 54.363 -2.352 RESID 139 (L): CB 42.693 42.693 40.897 1.796 RESID 139 (L): H 8.021 8.021 7.498 0.523 RESID 140 (P): HA 4.634 4.634 4.407 0.227 RESID 140 (P): C 175.419 175.419 175.295 0.124 RESID 140 (P): CA 62.063 62.063 62.137 -0.074 RESID 140 (P): CB 31.890 31.890 32.799 -0.909 RESID 141 (L): N 123.715 123.715 121.133 2.582 RESID 141 (L): HA 4.176 4.176 4.494 -0.318 RESID 141 (L): C 175.870 175.870 174.849 1.021 RESID 141 (L): CA 55.190 55.190 53.357 1.833 RESID 141 (L): CB 41.678 41.678 44.340 -2.663 RESID 141 (L): H 8.569 8.569 7.794 0.775 RESID 142 (V): N 131.573 131.573 124.554 7.019 RESID 142 (V): HA 5.150 5.150 4.488 0.662 RESID 142 (V): C 174.198 174.198 174.766 -0.568 RESID 142 (V): CA 60.583 60.583 60.637 -0.054 RESID 142 (V): CB 33.230 33.230 33.623 -0.394 RESID 142 (V): H 9.005 9.005 8.339 0.666 RESID 143 (T): N 121.430 121.430 124.098 -2.668 RESID 143 (T): HA 4.967 4.967 5.111 -0.144 RESID 143 (T): C 172.546 172.546 173.978 -1.432 RESID 143 (T): CA 61.343 61.343 61.590 -0.247 RESID 143 (T): CB 69.917 69.917 70.555 -0.637 RESID 143 (T): H 8.744 8.744 8.400 0.344 RESID 144 (K): N 126.310 126.310 127.500 -1.190 RESID 144 (K): HA 5.589 5.589 4.790 0.799 RESID 144 (K): C 175.839 175.839 175.425 0.414 RESID 144 (K): CA 54.667 54.667 55.525 -0.858 RESID 144 (K): CB 35.577 35.577 36.326 -0.749 RESID 144 (K): H 9.397 9.397 8.359 1.038 RESID 145 (M): N 117.942 117.942 118.242 -0.300 RESID 145 (M): HA 5.058 5.058 4.966 0.092 RESID 145 (M): C 174.454 174.454 173.279 1.175 RESID 145 (M): CA 54.843 54.843 54.323 0.520 RESID 145 (M): CB 35.827 35.827 34.545 1.282 RESID 145 (M): H 8.729 8.729 8.736 -0.007 RESID 146 (C): N 119.031 119.031 116.937 2.094 RESID 146 (C): HA 5.508 5.508 5.440 0.068 RESID 146 (C): C 175.029 175.029 174.382 0.647 RESID 146 (C): CA 56.669 56.669 57.446 -0.777 RESID 146 (C): CB 46.298 46.298 30.951 15.347 RESID 146 (C): H 8.642 8.642 8.449 0.193 RESID 147 (H): N 120.858 120.858 118.029 2.829 RESID 147 (H): HA 4.643 4.643 4.772 -0.129 RESID 147 (H): C 173.223 173.223 174.780 -1.557 RESID 147 (H): CA 57.601 57.601 56.279 1.321 RESID 147 (H): CB 33.820 33.820 33.408 0.412 RESID 147 (H): H 9.423 9.423 8.607 0.816 RESID 148 (I): N 125.370 125.370 122.835 2.535 RESID 148 (I): HA 4.370 4.370 4.288 0.082 RESID 148 (I): CA 62.538 62.538 62.295 0.243 RESID 148 (I): CB 36.096 36.096 36.447 -0.351 RESID 148 (I): H 8.374 8.374 8.407 -0.033 RESID 149 (G): N 118.093 118.093 109.522 8.571 RESID 149 (G): C 170.853 170.853 173.817 -2.964 RESID 149 (G): CA 43.541 43.541 44.766 -1.225 RESID 149 (G): H 8.367 8.367 7.582 0.785 RESID 150 (C): N 118.529 118.529 120.397 -1.868 RESID 150 (C): HA 4.818 4.818 4.183 0.635 RESID 150 (C): CA 50.265 50.265 57.423 -7.158 RESID 150 (C): CB 38.752 38.752 25.379 13.373 RESID 150 (C): H 8.187 8.187 8.355 -0.168 RESID 151 (P): HA 4.344 4.344 4.477 -0.133 RESID 151 (P): CA 62.428 62.428 62.529 -0.101 RESID 151 (P): CB 31.672 31.672 32.355 -0.683 RESID 152 (D): N 117.148 117.148 118.724 -1.576 RESID 152 (D): HA 4.640 4.640 4.438 0.202 RESID 152 (D): C 175.624 175.624 176.502 -0.878 RESID 152 (D): CA 51.410 51.410 54.373 -2.963 RESID 152 (D): CB 41.691 41.691 40.946 0.745 RESID 152 (D): H 7.668 7.668 8.172 -0.504 RESID 153 (I): N 119.719 119.719 121.058 -1.339 RESID 153 (I): HA 3.913 3.913 3.955 -0.042 RESID 153 (I): CA 64.996 64.996 60.889 4.107 RESID 153 (I): CB 35.994 35.994 37.038 -1.044 RESID 153 (I): H 8.327 8.327 8.012 0.315 RESID 154 (P): HA 4.364 4.364 4.425 -0.061 RESID 154 (P): C 178.333 178.333 178.153 0.180 RESID 154 (P): CA 65.003 65.003 64.532 0.471 RESID 154 (P): CB 30.777 30.777 31.934 -1.157 RESID 155 (S): N 112.667 112.667 114.431 -1.764 RESID 155 (S): HA 4.303 4.303 4.290 0.013 RESID 155 (S): C 175.450 175.450 175.791 -0.341 RESID 155 (S): CA 60.312 60.312 59.926 0.386 RESID 155 (S): CB 62.816 62.816 62.972 -0.156 RESID 155 (S): H 7.883 7.883 8.119 -0.236 RESID 156 (L): N 120.903 120.903 120.770 0.133 RESID 156 (L): HA 4.305 4.305 4.227 0.078 RESID 156 (L): C 177.974 177.974 177.448 0.526 RESID 156 (L): CA 55.516 55.516 55.727 -0.211 RESID 156 (L): CB 42.080 42.080 41.355 0.725 RESID 156 (L): H 7.770 7.770 7.527 0.243 RESID 157 (G): N 105.004 105.004 105.809 -0.805 RESID 157 (G): C 174.321 174.321 174.187 0.134 RESID 157 (G): CA 46.187 46.187 44.925 1.262 RESID 157 (G): H 7.666 7.666 7.616 0.050 RESID 158 (L): N 119.534 119.534 120.439 -0.905 RESID 158 (L): HA 4.532 4.532 4.700 -0.168 RESID 158 (L): C 176.712 176.712 177.834 -1.122 RESID 158 (L): CA 53.760 53.760 54.580 -0.820 RESID 158 (L): CB 42.761 42.761 41.934 0.828 RESID 158 (L): H 8.203 8.203 8.228 -0.025 RESID 159 (G): N 108.700 108.700 106.995 1.705 RESID 159 (G): CA 44.416 44.416 45.478 -1.062 RESID 159 (G): H 8.055 8.055 8.389 -0.334 RESID 160 (P): HA 4.376 4.376 4.486 -0.110 RESID 160 (P): C 177.112 177.112 176.235 0.877 RESID 160 (P): CA 63.311 63.311 64.022 -0.711 RESID 160 (P): CB 31.562 31.562 32.254 -0.692 RESID 161 (Y): N 119.287 119.287 113.416 5.871 RESID 161 (Y): HA 4.818 4.818 4.842 -0.024 RESID 161 (Y): CA 56.419 56.419 56.854 -0.435 RESID 161 (Y): CB 36.961 36.961 38.652 -1.691 RESID 161 (Y): H 8.130 8.130 7.456 0.674 RESID 162 (V): HA 4.733 4.733 3.898 0.835 RESID 162 (V): CA 60.346 60.346 63.038 -2.692 RESID 162 (V): CB 38.408 38.408 32.564 5.844 RESID 163 (S): N 119.428 119.428 115.060 4.368 RESID 163 (S): HA 4.788 4.788 4.851 -0.063 RESID 163 (S): C 173.141 173.141 172.658 0.483 RESID 163 (S): CA 56.672 56.672 59.044 -2.372 RESID 163 (S): CB 64.650 64.650 64.300 0.350 RESID 163 (S): H 8.641 8.641 8.097 0.544 RESID 164 (I): N 123.448 123.448 125.372 -1.924 RESID 164 (I): HA 4.746 4.746 5.119 -0.373 RESID 164 (I): CA 60.629 60.629 60.069 0.560 RESID 164 (I): CB 41.311 41.311 42.120 -0.809 RESID 164 (I): H 8.496 8.496 8.455 0.041 RESID 165 (A): N 129.783 129.783 128.567 1.216 RESID 165 (A): HA 4.870 4.870 4.752 0.118 RESID 165 (A): C 176.219 176.219 175.605 0.614 RESID 165 (A): CA 50.780 50.780 51.926 -1.146 RESID 165 (A): CB 21.348 21.348 21.104 0.244 RESID 165 (A): H 8.941 8.941 8.709 0.232 RESID 166 (C): N 119.842 119.842 121.730 -1.888 RESID 166 (C): HA 5.552 5.552 4.798 0.754 RESID 166 (C): C 172.289 172.289 174.911 -2.622 RESID 166 (C): CA 53.119 53.119 57.979 -4.860 RESID 166 (C): CB 48.826 48.826 26.562 22.264 RESID 166 (C): H 9.049 9.049 8.517 0.532 RESID 167 (C): N 118.569 118.569 123.072 -4.503 RESID 167 (C): HA 5.236 5.236 4.905 0.331 RESID 167 (C): C 173.562 173.562 173.696 -0.134 RESID 167 (C): CA 55.141 55.141 58.166 -3.025 RESID 167 (C): CB 45.463 45.463 30.519 14.944 RESID 167 (C): H 9.297 9.297 9.071 0.226 RESID 168 (Q): N 118.916 118.916 121.383 -2.467 RESID 168 (Q): HA 4.830 4.830 4.314 0.516 RESID 168 (Q): C 174.362 174.362 174.515 -0.153 RESID 168 (Q): CA 55.985 55.985 55.353 0.632 RESID 168 (Q): CB 31.688 31.688 26.521 5.167 RESID 168 (Q): H 9.105 9.105 8.703 0.402 RESID 169 (T): N 110.926 110.926 112.614 -1.688 RESID 169 (T): HA 4.813 4.813 4.574 0.239 RESID 169 (T): C 173.859 173.859 174.186 -0.327 RESID 169 (T): CA 60.038 60.038 59.750 0.288 RESID 169 (T): CB 71.377 71.377 71.569 -0.192 RESID 169 (T): H 7.540 7.540 7.487 0.053 RESID 170 (S): N 117.386 117.386 120.061 -2.675 RESID 170 (S): HA 4.850 4.850 4.317 0.532 RESID 170 (S): C 175.757 175.757 175.319 0.438 RESID 170 (S): CA 60.987 60.987 59.258 1.729 RESID 170 (S): CB 63.104 63.104 63.138 -0.034 RESID 170 (S): H 8.814 8.814 8.640 0.174 RESID 171 (L): N 116.724 116.724 119.890 -3.166 RESID 171 (L): HA 3.660 3.660 4.019 -0.359 RESID 171 (L): C 176.055 176.055 177.490 -1.435 RESID 171 (L): CA 56.025 56.025 55.133 0.892 RESID 171 (L): CB 37.288 37.288 38.861 -1.573 RESID 171 (L): H 9.570 9.570 8.885 0.685 RESID 172 (C): N 113.842 113.842 113.354 0.488 RESID 172 (C): HA 4.614 4.614 4.505 0.109 RESID 172 (C): C 174.424 174.424 175.200 -0.776 RESID 172 (C): CA 57.810 57.810 57.491 0.319 RESID 172 (C): CB 45.571 45.571 26.067 19.504 RESID 172 (C): H 8.221 8.221 7.876 0.345 RESID 173 (N): N 121.019 121.019 118.033 2.986 RESID 173 (N): HA 4.757 4.757 4.697 0.060 RESID 173 (N): C 174.239 174.239 175.357 -1.118 RESID 173 (N): CA 51.765 51.765 54.057 -2.292 RESID 173 (N): CB 35.401 35.401 38.741 -3.340 RESID 173 (N): H 8.458 8.458 8.108 0.350 RESID 174 (H): N 115.973 115.973 118.124 -2.151 RESID 174 (H): HA 4.312 4.312 4.536 -0.224 RESID 174 (H): C 173.213 173.213 174.821 -1.608 RESID 174 (H): CA 53.844 53.844 54.354 -0.510 RESID 174 (H): CB 29.110 29.110 30.229 -1.119 RESID 174 (H): H 7.170 7.170 7.264 -0.094 N HA C CA CB H RESID 102 (W): 0.105 0.304 0.060 -0.813 0.430 -0.611 RESID 103 (C): -1.811 0.289 1.378 -5.821 9.527 -0.822 RESID 104 (H): 3.509 -0.680 0.407 2.692 0.633 0.608 RESID 105 (Q): -2.114 0.180 -1.214 -0.553 2.108 -0.036 RESID 106 (C): -2.273 0.214 -5.072 -4.360 11.044 0.353 RESID 107 (T): -6.482 1.232 -1.759 -5.710 2.372 -0.661 RESID 108 (G): 3.500 ----- -1.246 0.613 ----- 1.260 RESID 109 (F): 1.459 1.033 1.184 -0.326 2.714 0.730 RESID 110 (G): 7.159 ----- -2.390 0.466 ----- 1.480 RESID 111 (G): -1.900 ----- -4.002 -0.202 ----- -0.876 RESID 112 (C): -6.020 0.385 -2.498 -1.986 14.000 0.663 RESID 113 (S): 0.763 0.140 1.067 -1.187 -0.283 0.706 RESID 114 (H): 6.057 -0.125 -1.867 0.291 -5.672 2.897 RESID 115 (G): 6.808 ----- -0.958 1.134 ----- 0.751 RESID 116 (S): -2.468 -0.429 -1.434 0.302 -1.933 -0.732 RESID 117 (R): 2.078 -0.687 0.629 0.885 0.619 -0.643 RESID 118 (C): -1.643 0.657 -0.198 -6.443 11.873 0.005 RESID 119 (L): -1.662 -0.123 -0.356 2.087 -1.505 -0.365 RESID 120 (R): -3.425 0.186 -0.610 -0.707 -0.003 -0.176 RESID 121 (D): -0.248 0.105 -0.232 -1.031 -0.125 0.063 RESID 122 (S): 0.304 -0.264 -0.853 1.953 -0.474 0.225 RESID 123 (T): -5.165 -0.119 -0.106 0.359 0.228 0.154 RESID 124 (H): 1.828 0.280 0.970 1.033 1.053 0.767 RESID 125 (C): -5.439 1.022 1.106 -7.215 9.160 0.549 RESID 126 (V): -3.919 0.289 0.596 -0.340 0.934 -0.044 RESID 127 (T): 3.551 0.424 0.691 -0.186 -0.456 0.580 RESID 128 (T): 4.952 0.232 -0.532 -0.232 -2.039 0.702 RESID 129 (A): 1.333 0.876 0.981 -1.581 -0.296 0.675 RESID 130 (T): 3.798 0.322 -1.454 -0.029 -0.225 -0.222 RESID 131 (R): -2.504 0.326 0.139 -1.730 -0.123 -0.050 RESID 132 (V): -1.490 -0.082 0.276 0.112 -0.915 0.161 RESID 133 (L): -2.001 0.223 -0.241 -1.386 -0.476 -0.100 RESID 134 (S): -0.929 0.105 -0.619 -1.333 -0.168 0.248 RESID 135 (N): -2.482 -0.047 -0.130 -0.040 -0.433 -0.393 RESID 136 (T): -2.821 0.029 -1.623 0.110 -0.457 0.677 RESID 137 (E): -0.188 0.204 -1.265 -2.401 0.214 -0.621 RESID 138 (D): 1.512 0.106 -1.307 -1.405 -0.873 0.057 RESID 139 (L): 4.682 0.713 ----- -2.352 1.796 0.523 RESID 140 (P): ----- 0.227 0.124 -0.074 -0.909 ----- RESID 141 (L): 2.582 -0.318 1.021 1.833 -2.663 0.775 RESID 142 (V): 7.019 0.662 -0.568 -0.054 -0.394 0.666 RESID 143 (T): -2.668 -0.144 -1.432 -0.247 -0.637 0.344 RESID 144 (K): -1.190 0.799 0.414 -0.858 -0.749 1.038 RESID 145 (M): -0.300 0.092 1.175 0.520 1.282 -0.007 RESID 146 (C): 2.094 0.068 0.647 -0.777 15.347 0.193 RESID 147 (H): 2.829 -0.129 -1.557 1.321 0.412 0.816 RESID 148 (I): 2.535 0.082 ----- 0.243 -0.351 -0.033 RESID 149 (G): 8.571 ----- -2.964 -1.225 ----- 0.785 RESID 150 (C): -1.868 0.635 ----- -7.158 13.373 -0.168 RESID 151 (P): ----- -0.133 ----- -0.101 -0.683 ----- RESID 152 (D): -1.576 0.202 -0.878 -2.963 0.745 -0.504 RESID 153 (I): -1.339 -0.042 ----- 4.107 -1.044 0.315 RESID 154 (P): ----- -0.061 0.180 0.471 -1.157 ----- RESID 155 (S): -1.764 0.013 -0.341 0.386 -0.156 -0.236 RESID 156 (L): 0.133 0.078 0.526 -0.211 0.725 0.243 RESID 157 (G): -0.805 ----- 0.134 1.262 ----- 0.050 RESID 158 (L): -0.905 -0.168 -1.122 -0.820 0.828 -0.025 RESID 159 (G): 1.705 ----- ----- -1.062 ----- -0.334 RESID 160 (P): ----- -0.110 0.877 -0.711 -0.692 ----- RESID 161 (Y): 5.871 -0.024 ----- -0.435 -1.691 0.674 RESID 162 (V): ----- 0.835 ----- -2.692 5.844 ----- RESID 163 (S): 4.368 -0.063 0.483 -2.372 0.350 0.544 RESID 164 (I): -1.924 -0.373 ----- 0.560 -0.809 0.041 RESID 165 (A): 1.216 0.118 0.614 -1.146 0.244 0.232 RESID 166 (C): -1.888 0.754 -2.622 -4.860 22.264 0.532 RESID 167 (C): -4.503 0.331 -0.134 -3.025 14.944 0.226 RESID 168 (Q): -2.467 0.516 -0.153 0.632 5.167 0.402 RESID 169 (T): -1.688 0.239 -0.327 0.288 -0.192 0.053 RESID 170 (S): -2.675 0.532 0.438 1.729 -0.034 0.174 RESID 171 (L): -3.166 -0.359 -1.435 0.892 -1.573 0.685 RESID 172 (C): 0.488 0.109 -0.776 0.319 19.504 0.345 RESID 173 (N): 2.986 0.060 -1.118 -2.292 -3.340 0.350 RESID 174 (H): -2.151 -0.224 -1.608 -0.510 -1.119 -0.094 DATA CS_STAT_INFO N RMS: 3.383 ppm Count: 69 Average Difference: -0.167 +/- 3.404 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 81 Average Difference: -0.140 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.365 ppm Count: 65 Average Difference: 0.525 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 2.256 ppm Count: 74 Average Difference: 0.753 +/- 2.141 ppm DATA CS_STAT_INFO CB RMS: 5.874 ppm Count: 67 Average Difference: -2.012 +/- 5.561 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 69 Average Difference: -0.246 +/- 0.594 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 118.356 5.187 RESID 101 (I): HA 4.608 4.608 4.992 -0.384 RESID 101 (I): C 172.659 172.659 173.703 -1.044 RESID 101 (I): CA 60.654 60.654 60.023 0.631 RESID 101 (I): CB 41.301 41.301 41.589 -0.288 RESID 101 (I): H 8.681 8.681 8.265 0.416 RESID 102 (W): N 123.817 123.817 121.316 2.501 RESID 102 (W): HA 5.098 5.098 5.214 -0.116 RESID 102 (W): C 175.757 175.757 175.924 -0.167 RESID 102 (W): CA 55.779 55.779 55.840 -0.062 RESID 102 (W): CB 30.206 30.206 30.105 0.101 RESID 102 (W): H 8.008 8.008 8.515 -0.507 RESID 103 (C): N 116.424 116.424 119.718 -3.294 RESID 103 (C): HA 5.095 5.095 4.811 0.284 RESID 103 (C): C 175.070 175.070 173.073 1.997 RESID 103 (C): CA 52.011 52.011 57.477 -5.466 RESID 103 (C): CB 41.944 41.944 31.464 10.480 RESID 103 (C): H 8.481 8.481 8.957 -0.476 RESID 104 (H): N 123.159 123.159 118.561 4.598 RESID 104 (H): HA 4.596 4.596 5.422 -0.826 RESID 104 (H): C 176.075 176.075 175.345 0.730 RESID 104 (H): CA 58.733 58.733 55.708 3.025 RESID 104 (H): CB 30.984 30.984 30.816 0.168 RESID 104 (H): H 9.364 9.364 8.641 0.723 RESID 105 (Q): N 123.570 123.570 120.602 2.968 RESID 105 (Q): HA 4.978 4.978 4.748 0.230 RESID 105 (Q): C 173.623 173.623 174.981 -1.358 RESID 105 (Q): CA 54.369 54.369 55.365 -0.996 RESID 105 (Q): CB 30.782 30.782 30.012 0.770 RESID 105 (Q): H 8.108 8.108 8.449 -0.341 RESID 106 (C): N 118.604 118.604 119.948 -1.344 RESID 106 (C): HA 4.951 4.951 4.798 0.153 RESID 106 (C): C 171.120 171.120 174.865 -3.745 RESID 106 (C): CA 53.907 53.907 58.170 -4.263 RESID 106 (C): CB 40.639 40.639 29.701 10.938 RESID 106 (C): H 8.458 8.458 8.236 0.222 RESID 107 (T): N 113.541 113.541 117.785 -4.244 RESID 107 (T): HA 5.500 5.500 4.270 1.230 RESID 107 (T): C 173.592 173.592 174.177 -0.585 RESID 107 (T): CA 60.161 60.161 62.783 -2.622 RESID 107 (T): CB 71.879 71.879 69.717 2.162 RESID 107 (T): H 8.400 8.400 8.540 -0.140 RESID 108 (G): N 110.549 110.549 107.500 3.049 RESID 108 (G): C 171.694 171.694 173.168 -1.474 RESID 108 (G): CA 45.448 45.448 44.622 0.826 RESID 108 (G): H 8.817 8.817 7.950 0.867 RESID 109 (F): N 120.830 120.830 123.489 -2.659 RESID 109 (F): HA 5.124 5.124 4.665 0.459 RESID 109 (F): C 177.225 177.225 175.198 2.027 RESID 109 (F): CA 58.438 58.438 57.760 0.678 RESID 109 (F): CB 38.408 38.408 40.359 -1.951 RESID 109 (F): H 8.924 8.924 8.396 0.528 RESID 110 (G): N 113.069 113.069 106.771 6.298 RESID 110 (G): C 172.546 172.546 174.675 -2.129 RESID 110 (G): CA 45.708 45.708 45.526 0.182 RESID 110 (G): H 9.442 9.442 8.324 1.118 RESID 111 (G): N 106.335 106.335 108.141 -1.806 RESID 111 (G): C 171.664 171.664 175.120 -3.456 RESID 111 (G): CA 44.256 44.256 44.598 -0.342 RESID 111 (G): H 7.095 7.095 8.030 -0.935 RESID 112 (C): N 111.804 111.804 120.417 -8.613 RESID 112 (C): HA 4.756 4.756 4.482 0.274 RESID 112 (C): C 171.027 171.027 174.353 -3.326 RESID 112 (C): CA 56.123 56.123 59.199 -3.076 RESID 112 (C): CB 41.790 41.790 28.270 13.520 RESID 112 (C): H 8.477 8.477 8.384 0.093 RESID 113 (S): N 116.083 116.083 119.882 -3.799 RESID 113 (S): HA 4.603 4.603 4.211 0.392 RESID 113 (S): C 174.536 174.536 172.849 1.687 RESID 113 (S): CA 56.493 56.493 57.771 -1.278 RESID 113 (S): CB 65.160 65.160 64.342 0.818 RESID 113 (S): H 8.693 8.693 8.563 0.130 RESID 114 (H): N 126.668 126.668 124.789 1.879 RESID 114 (H): HA 4.568 4.568 4.702 -0.134 RESID 114 (H): C 172.515 172.515 173.877 -1.362 RESID 114 (H): CA 56.887 56.887 56.895 -0.008 RESID 114 (H): CB 27.276 27.276 31.987 -4.711 RESID 114 (H): H 11.587 11.587 7.812 3.775 RESID 115 (G): N 119.128 119.128 113.432 5.696 RESID 115 (G): C 173.018 173.018 173.418 -0.400 RESID 115 (G): CA 46.457 46.457 45.283 1.174 RESID 115 (G): H 9.361 9.361 8.546 0.815 RESID 116 (S): N 118.656 118.656 119.072 -0.416 RESID 116 (S): HA 4.451 4.451 4.768 -0.317 RESID 116 (S): C 171.848 171.848 173.296 -1.448 RESID 116 (S): CA 57.256 57.256 56.090 1.166 RESID 116 (S): CB 64.697 64.697 65.048 -0.351 RESID 116 (S): H 8.151 8.151 8.996 -0.845 RESID 117 (R): N 124.682 124.682 121.718 2.964 RESID 117 (R): HA 2.954 2.954 3.440 -0.486 RESID 117 (R): C 176.671 176.671 175.933 0.738 RESID 117 (R): CA 56.755 56.755 56.563 0.192 RESID 117 (R): CB 30.117 30.117 30.206 -0.089 RESID 117 (R): H 7.629 7.629 8.040 -0.411 RESID 118 (C): N 122.932 122.932 123.127 -0.195 RESID 118 (C): HA 4.874 4.874 4.344 0.530 RESID 118 (C): C 174.577 174.577 174.770 -0.193 RESID 118 (C): CA 52.996 52.996 59.158 -6.162 RESID 118 (C): CB 39.297 39.297 27.875 11.422 RESID 118 (C): H 7.852 7.852 7.806 0.046 RESID 119 (L): N 120.027 120.027 123.512 -3.485 RESID 119 (L): HA 4.301 4.301 4.149 0.152 RESID 119 (L): C 178.394 178.394 178.674 -0.280 RESID 119 (L): CA 55.216 55.216 54.477 0.739 RESID 119 (L): CB 41.691 41.691 42.553 -0.862 RESID 119 (L): H 7.980 7.980 8.423 -0.443 RESID 120 (R): N 120.159 120.159 123.168 -3.009 RESID 120 (R): HA 4.038 4.038 3.941 0.097 RESID 120 (R): C 175.624 175.624 175.785 -0.161 RESID 120 (R): CA 58.416 58.416 58.754 -0.338 RESID 120 (R): CB 29.988 29.988 29.282 0.706 RESID 120 (R): H 8.523 8.523 8.648 -0.125 RESID 121 (D): N 115.199 115.199 118.141 -2.942 RESID 121 (D): HA 4.530 4.530 4.537 -0.007 RESID 121 (D): C 175.593 175.593 176.099 -0.506 RESID 121 (D): CA 54.424 54.424 54.370 0.054 RESID 121 (D): CB 40.034 40.034 40.144 -0.110 RESID 121 (D): H 8.252 8.252 8.235 0.017 RESID 122 (S): N 114.383 114.383 115.188 -0.805 RESID 122 (S): HA 4.124 4.124 4.250 -0.126 RESID 122 (S): C 173.264 173.264 174.887 -1.623 RESID 122 (S): CA 60.703 60.703 59.442 1.261 RESID 122 (S): CB 62.879 62.879 63.294 -0.415 RESID 122 (S): H 7.612 7.612 7.970 -0.358 RESID 123 (T): N 111.852 111.852 117.069 -5.217 RESID 123 (T): HA 4.519 4.519 4.345 0.174 RESID 123 (T): C 173.356 173.356 173.918 -0.562 RESID 123 (T): CA 61.888 61.888 61.320 0.568 RESID 123 (T): CB 70.830 70.830 69.887 0.943 RESID 123 (T): H 8.413 8.413 7.948 0.465 RESID 124 (H): N 120.615 120.615 119.413 1.202 RESID 124 (H): HA 5.156 5.156 4.956 0.200 RESID 124 (H): C 174.177 174.177 173.979 0.198 RESID 124 (H): CA 56.000 56.000 54.895 1.105 RESID 124 (H): CB 34.744 34.744 33.286 1.458 RESID 124 (H): H 8.630 8.630 7.568 1.062 RESID 125 (C): N 115.755 115.755 117.301 -1.546 RESID 125 (C): HA 5.716 5.716 5.133 0.583 RESID 125 (C): C 174.906 174.906 173.653 1.253 RESID 125 (C): CA 52.172 52.172 57.938 -5.766 RESID 125 (C): CB 36.484 36.484 29.922 6.562 RESID 125 (C): H 9.102 9.102 8.471 0.631 RESID 126 (V): N 121.353 121.353 120.585 0.768 RESID 126 (V): HA 5.199 5.199 4.817 0.382 RESID 126 (V): C 176.004 176.004 174.843 1.161 RESID 126 (V): CA 60.555 60.555 60.550 0.005 RESID 126 (V): CB 35.605 35.605 35.114 0.491 RESID 126 (V): H 9.077 9.077 9.058 0.019 RESID 127 (T): N 125.497 125.497 122.552 2.945 RESID 127 (T): HA 5.192 5.192 4.901 0.291 RESID 127 (T): C 173.510 173.510 174.116 -0.606 RESID 127 (T): CA 61.909 61.909 60.950 0.959 RESID 127 (T): CB 71.018 71.018 70.159 0.859 RESID 127 (T): H 9.031 9.031 8.465 0.566 RESID 128 (T): N 121.196 121.196 119.595 1.601 RESID 128 (T): HA 5.500 5.500 4.926 0.574 RESID 128 (T): C 172.228 172.228 172.962 -0.734 RESID 128 (T): CA 59.004 59.004 59.612 -0.608 RESID 128 (T): CB 70.306 70.306 69.803 0.503 RESID 128 (T): H 9.625 9.625 8.364 1.261 RESID 129 (A): N 124.169 124.169 128.078 -3.909 RESID 129 (A): HA 5.500 5.500 5.236 0.264 RESID 129 (A): C 176.424 176.424 176.530 -0.106 RESID 129 (A): CA 50.495 50.495 50.452 0.043 RESID 129 (A): CB 21.348 21.348 21.028 0.320 RESID 129 (A): H 8.539 8.539 8.105 0.434 RESID 130 (T): N 116.687 116.687 117.416 -0.729 RESID 130 (T): HA 4.890 4.890 4.388 0.502 RESID 130 (T): C 172.854 172.854 174.052 -1.198 RESID 130 (T): CA 60.678 60.678 61.436 -0.758 RESID 130 (T): CB 70.352 70.352 68.961 1.391 RESID 130 (T): H 8.636 8.636 8.216 0.420 RESID 131 (R): N 124.260 124.260 128.018 -3.758 RESID 131 (R): HA 4.650 4.650 4.505 0.145 RESID 131 (R): C 175.603 175.603 175.750 -0.147 RESID 131 (R): CA 55.458 55.458 55.552 -0.094 RESID 131 (R): CB 30.755 30.755 31.077 -0.322 RESID 131 (R): H 8.540 8.540 8.291 0.249 RESID 132 (V): N 121.349 121.349 124.092 -2.743 RESID 132 (V): HA 4.232 4.232 4.509 -0.277 RESID 132 (V): C 175.727 175.727 175.939 -0.212 RESID 132 (V): CA 61.835 61.835 60.932 0.903 RESID 132 (V): CB 32.636 32.636 32.859 -0.223 RESID 132 (V): H 8.430 8.430 8.566 -0.136 RESID 133 (L): N 124.364 124.364 125.687 -1.323 RESID 133 (L): HA 4.452 4.452 4.396 0.056 RESID 133 (L): C 176.753 176.753 178.151 -1.398 RESID 133 (L): CA 54.748 54.748 57.132 -2.384 RESID 133 (L): CB 41.873 41.873 41.459 0.414 RESID 133 (L): H 8.246 8.246 8.659 -0.413 RESID 134 (S): N 114.791 114.791 116.100 -1.309 RESID 134 (S): HA 4.490 4.490 4.297 0.193 RESID 134 (S): C 173.900 173.900 175.491 -1.591 RESID 134 (S): CA 57.970 57.970 60.832 -2.862 RESID 134 (S): CB 63.375 63.375 62.343 1.032 RESID 134 (S): H 8.078 8.078 8.406 -0.328 RESID 135 (N): N 119.634 119.634 118.726 0.908 RESID 135 (N): HA 4.777 4.777 4.698 0.079 RESID 135 (N): C 175.337 175.337 174.845 0.492 RESID 135 (N): CA 53.070 53.070 53.601 -0.531 RESID 135 (N): CB 38.346 38.346 38.672 -0.326 RESID 135 (N): H 8.287 8.287 7.659 0.628 RESID 136 (T): N 112.097 112.097 110.026 2.071 RESID 136 (T): HA 4.311 4.311 3.904 0.407 RESID 136 (T): C 174.280 174.280 174.493 -0.213 RESID 136 (T): CA 62.131 62.131 63.398 -1.267 RESID 136 (T): CB 69.106 69.106 67.634 1.472 RESID 136 (T): H 8.085 8.085 7.497 0.588 RESID 137 (E): N 120.207 120.207 121.843 -1.636 RESID 137 (E): HA 4.364 4.364 4.368 -0.004 RESID 137 (E): C 175.296 175.296 175.954 -0.658 RESID 137 (E): CA 55.754 55.754 55.260 0.494 RESID 137 (E): CB 29.189 29.189 30.811 -1.622 RESID 137 (E): H 8.035 8.035 8.046 -0.011 RESID 138 (D): N 119.742 119.742 118.480 1.262 RESID 138 (D): HA 4.605 4.605 4.635 -0.030 RESID 138 (D): C 174.978 174.978 176.035 -1.057 RESID 138 (D): CA 53.880 53.880 55.639 -1.759 RESID 138 (D): CB 40.235 40.235 41.160 -0.925 RESID 138 (D): H 8.097 8.097 8.537 -0.440 RESID 139 (L): N 121.008 121.008 115.254 5.754 RESID 139 (L): HA 4.777 4.777 4.716 0.061 RESID 139 (L): CA 52.011 52.011 52.247 -0.236 RESID 139 (L): CB 42.693 42.693 43.005 -0.312 RESID 139 (L): H 8.021 8.021 7.405 0.616 RESID 140 (P): HA 4.634 4.634 4.364 0.270 RESID 140 (P): C 175.419 175.419 175.485 -0.066 RESID 140 (P): CA 62.063 62.063 62.248 -0.186 RESID 140 (P): CB 31.890 31.890 32.773 -0.883 RESID 141 (L): N 123.715 123.715 120.366 3.349 RESID 141 (L): HA 4.176 4.176 4.437 -0.261 RESID 141 (L): C 175.870 175.870 175.629 0.241 RESID 141 (L): CA 55.190 55.190 53.796 1.394 RESID 141 (L): CB 41.678 41.678 43.603 -1.925 RESID 141 (L): H 8.569 8.569 7.814 0.755 RESID 142 (V): N 131.573 131.573 119.716 11.857 RESID 142 (V): HA 5.150 5.150 5.120 0.030 RESID 142 (V): C 174.198 174.198 175.290 -1.092 RESID 142 (V): CA 60.583 60.583 60.357 0.226 RESID 142 (V): CB 33.230 33.230 36.317 -3.087 RESID 142 (V): H 9.005 9.005 7.986 1.019 RESID 143 (T): N 121.430 121.430 120.171 1.259 RESID 143 (T): HA 4.967 4.967 4.549 0.418 RESID 143 (T): C 172.546 172.546 172.928 -0.382 RESID 143 (T): CA 61.343 61.343 61.954 -0.611 RESID 143 (T): CB 69.917 69.917 70.469 -0.552 RESID 143 (T): H 8.744 8.744 8.488 0.256 RESID 144 (K): N 126.310 126.310 128.111 -1.801 RESID 144 (K): HA 5.589 5.589 5.240 0.349 RESID 144 (K): C 175.839 175.839 176.688 -0.849 RESID 144 (K): CA 54.667 54.667 54.905 -0.238 RESID 144 (K): CB 35.577 35.577 34.239 1.338 RESID 144 (K): H 9.397 9.397 8.150 1.247 RESID 145 (M): N 117.942 117.942 118.509 -0.567 RESID 145 (M): HA 5.058 5.058 4.914 0.144 RESID 145 (M): C 174.454 174.454 173.786 0.668 RESID 145 (M): CA 54.843 54.843 55.119 -0.276 RESID 145 (M): CB 35.827 35.827 36.154 -0.327 RESID 145 (M): H 8.729 8.729 8.606 0.123 RESID 146 (C): N 119.031 119.031 117.720 1.311 RESID 146 (C): HA 5.508 5.508 5.325 0.183 RESID 146 (C): C 175.029 175.029 174.155 0.874 RESID 146 (C): CA 56.669 56.669 57.858 -1.189 RESID 146 (C): CB 46.298 46.298 30.274 16.023 RESID 146 (C): H 8.642 8.642 8.515 0.127 RESID 147 (H): N 120.858 120.858 118.330 2.528 RESID 147 (H): HA 4.643 4.643 4.743 -0.100 RESID 147 (H): C 173.223 173.223 174.643 -1.420 RESID 147 (H): CA 57.601 57.601 56.059 1.542 RESID 147 (H): CB 33.820 33.820 33.498 0.322 RESID 147 (H): H 9.423 9.423 8.590 0.833 RESID 148 (I): N 125.370 125.370 123.105 2.265 RESID 148 (I): HA 4.370 4.370 4.108 0.262 RESID 148 (I): CA 62.538 62.538 61.507 1.031 RESID 148 (I): CB 36.096 36.096 35.797 0.299 RESID 148 (I): H 8.374 8.374 8.208 0.166 RESID 149 (G): N 118.093 118.093 113.732 4.361 RESID 149 (G): C 170.853 170.853 172.509 -1.656 RESID 149 (G): CA 43.541 43.541 44.966 -1.425 RESID 149 (G): H 8.367 8.367 8.322 0.045 RESID 150 (C): N 118.529 118.529 122.776 -4.247 RESID 150 (C): HA 4.818 4.818 4.871 -0.053 RESID 150 (C): CA 50.265 50.265 56.951 -6.686 RESID 150 (C): CB 38.752 38.752 27.433 11.319 RESID 150 (C): H 8.187 8.187 8.446 -0.259 RESID 151 (P): HA 4.344 4.344 4.544 -0.200 RESID 151 (P): CA 62.428 62.428 62.579 -0.151 RESID 151 (P): CB 31.672 31.672 32.276 -0.604 RESID 152 (D): N 117.148 117.148 122.430 -5.282 RESID 152 (D): HA 4.640 4.640 4.557 0.083 RESID 152 (D): C 175.624 175.624 175.697 -0.073 RESID 152 (D): CA 51.410 51.410 54.549 -3.139 RESID 152 (D): CB 41.691 41.691 41.109 0.582 RESID 152 (D): H 7.668 7.668 8.387 -0.719 RESID 153 (I): N 119.719 119.719 124.232 -4.513 RESID 153 (I): HA 3.913 3.913 4.512 -0.599 RESID 153 (I): CA 64.996 64.996 58.633 6.364 RESID 153 (I): CB 35.994 35.994 38.496 -2.502 RESID 153 (I): H 8.327 8.327 8.362 -0.035 RESID 154 (P): HA 4.364 4.364 4.379 -0.015 RESID 154 (P): C 178.333 178.333 177.596 0.737 RESID 154 (P): CA 65.003 65.003 64.523 0.480 RESID 154 (P): CB 30.777 30.777 32.103 -1.326 RESID 155 (S): N 112.667 112.667 113.429 -0.762 RESID 155 (S): HA 4.303 4.303 4.277 0.026 RESID 155 (S): C 175.450 175.450 175.569 -0.119 RESID 155 (S): CA 60.312 60.312 60.199 0.113 RESID 155 (S): CB 62.816 62.816 62.608 0.208 RESID 155 (S): H 7.883 7.883 8.295 -0.412 RESID 156 (L): N 120.903 120.903 119.742 1.161 RESID 156 (L): HA 4.305 4.305 4.219 0.086 RESID 156 (L): C 177.974 177.974 176.387 1.587 RESID 156 (L): CA 55.516 55.516 55.395 0.121 RESID 156 (L): CB 42.080 42.080 42.896 -0.816 RESID 156 (L): H 7.770 7.770 7.316 0.454 RESID 157 (G): N 105.004 105.004 104.011 0.993 RESID 157 (G): C 174.321 174.321 173.256 1.065 RESID 157 (G): CA 46.187 46.187 44.803 1.384 RESID 157 (G): H 7.666 7.666 7.317 0.349 RESID 158 (L): N 119.534 119.534 124.619 -5.085 RESID 158 (L): HA 4.532 4.532 4.632 -0.100 RESID 158 (L): C 176.712 176.712 177.682 -0.970 RESID 158 (L): CA 53.760 53.760 55.752 -1.992 RESID 158 (L): CB 42.761 42.761 42.391 0.370 RESID 158 (L): H 8.203 8.203 8.121 0.082 RESID 159 (G): N 108.700 108.700 109.646 -0.946 RESID 159 (G): CA 44.416 44.416 46.615 -2.199 RESID 159 (G): H 8.055 8.055 8.701 -0.646 RESID 160 (P): HA 4.376 4.376 4.362 0.014 RESID 160 (P): C 177.112 177.112 175.769 1.343 RESID 160 (P): CA 63.311 63.311 62.823 0.488 RESID 160 (P): CB 31.562 31.562 32.148 -0.586 RESID 161 (Y): N 119.287 119.287 116.290 2.997 RESID 161 (Y): HA 4.818 4.818 4.187 0.631 RESID 161 (Y): CA 56.419 56.419 57.663 -1.244 RESID 161 (Y): CB 36.961 36.961 36.341 0.620 RESID 161 (Y): H 8.130 8.130 7.272 0.858 RESID 162 (V): HA 4.733 4.733 4.015 0.718 RESID 162 (V): CA 60.346 60.346 62.545 -2.199 RESID 162 (V): CB 38.408 38.408 33.070 5.338 RESID 163 (S): N 119.428 119.428 123.929 -4.501 RESID 163 (S): HA 4.788 4.788 4.464 0.324 RESID 163 (S): C 173.141 173.141 173.324 -0.183 RESID 163 (S): CA 56.672 56.672 57.868 -1.196 RESID 163 (S): CB 64.650 64.650 64.057 0.593 RESID 163 (S): H 8.641 8.641 8.315 0.326 RESID 164 (I): N 123.448 123.448 125.094 -1.646 RESID 164 (I): HA 4.746 4.746 4.726 0.020 RESID 164 (I): CA 60.629 60.629 60.001 0.628 RESID 164 (I): CB 41.311 41.311 39.961 1.351 RESID 164 (I): H 8.496 8.496 8.275 0.221 RESID 165 (A): N 129.783 129.783 131.342 -1.559 RESID 165 (A): HA 4.870 4.870 4.649 0.221 RESID 165 (A): C 176.219 176.219 176.367 -0.148 RESID 165 (A): CA 50.780 50.780 50.878 -0.098 RESID 165 (A): CB 21.348 21.348 18.703 2.645 RESID 165 (A): H 8.941 8.941 8.871 0.070 RESID 166 (C): N 119.842 119.842 122.333 -2.491 RESID 166 (C): HA 5.552 5.552 5.364 0.188 RESID 166 (C): C 172.289 172.289 175.534 -3.245 RESID 166 (C): CA 53.119 53.119 56.978 -3.859 RESID 166 (C): CB 48.826 48.826 26.746 22.080 RESID 166 (C): H 9.049 9.049 8.379 0.670 RESID 167 (C): N 118.569 118.569 122.499 -3.930 RESID 167 (C): HA 5.236 5.236 4.898 0.338 RESID 167 (C): C 173.562 173.562 173.221 0.341 RESID 167 (C): CA 55.141 55.141 57.619 -2.478 RESID 167 (C): CB 45.463 45.463 30.503 14.960 RESID 167 (C): H 9.297 9.297 8.878 0.419 RESID 168 (Q): N 118.916 118.916 119.951 -1.035 RESID 168 (Q): HA 4.830 4.830 4.410 0.420 RESID 168 (Q): C 174.362 174.362 175.015 -0.653 RESID 168 (Q): CA 55.985 55.985 55.192 0.793 RESID 168 (Q): CB 31.688 31.688 27.341 4.347 RESID 168 (Q): H 9.105 9.105 8.491 0.614 RESID 169 (T): N 110.926 110.926 113.191 -2.265 RESID 169 (T): HA 4.813 4.813 4.616 0.197 RESID 169 (T): C 173.859 173.859 174.289 -0.430 RESID 169 (T): CA 60.038 60.038 59.949 0.089 RESID 169 (T): CB 71.377 71.377 71.715 -0.338 RESID 169 (T): H 7.540 7.540 7.449 0.091 RESID 170 (S): N 117.386 117.386 119.477 -2.091 RESID 170 (S): HA 4.850 4.850 4.319 0.531 RESID 170 (S): C 175.757 175.757 175.443 0.314 RESID 170 (S): CA 60.987 60.987 58.984 2.003 RESID 170 (S): CB 63.104 63.104 63.469 -0.365 RESID 170 (S): H 8.814 8.814 8.570 0.244 RESID 171 (L): N 116.724 116.724 119.186 -2.462 RESID 171 (L): HA 3.660 3.660 3.783 -0.123 RESID 171 (L): C 176.055 176.055 177.153 -1.098 RESID 171 (L): CA 56.025 56.025 55.536 0.489 RESID 171 (L): CB 37.288 37.288 39.133 -1.845 RESID 171 (L): H 9.570 9.570 8.579 0.991 RESID 172 (C): N 113.842 113.842 113.403 0.439 RESID 172 (C): HA 4.614 4.614 4.763 -0.149 RESID 172 (C): C 174.424 174.424 175.115 -0.691 RESID 172 (C): CA 57.810 57.810 57.643 0.167 RESID 172 (C): CB 45.571 45.571 26.169 19.402 RESID 172 (C): H 8.221 8.221 7.815 0.406 RESID 173 (N): N 121.019 121.019 118.179 2.840 RESID 173 (N): HA 4.757 4.757 4.931 -0.174 RESID 173 (N): C 174.239 174.239 175.978 -1.739 RESID 173 (N): CA 51.765 51.765 53.413 -1.648 RESID 173 (N): CB 35.401 35.401 38.858 -3.457 RESID 173 (N): H 8.458 8.458 8.330 0.128 RESID 174 (H): N 115.973 115.973 119.005 -3.032 RESID 174 (H): HA 4.312 4.312 4.568 -0.256 RESID 174 (H): C 173.213 173.213 174.349 -1.136 RESID 174 (H): CA 53.844 53.844 55.873 -2.029 RESID 174 (H): CB 29.110 29.110 30.480 -1.370 RESID 174 (H): H 7.170 7.170 7.838 -0.668 N HA C CA CB H RESID 102 (W): 2.501 -0.116 -0.167 -0.062 0.101 -0.507 RESID 103 (C): -3.294 0.284 1.997 -5.466 10.480 -0.476 RESID 104 (H): 4.598 -0.826 0.730 3.025 0.168 0.723 RESID 105 (Q): 2.968 0.230 -1.358 -0.996 0.770 -0.341 RESID 106 (C): -1.344 0.153 -3.745 -4.263 10.938 0.222 RESID 107 (T): -4.244 1.230 -0.585 -2.622 2.162 -0.140 RESID 108 (G): 3.049 ----- -1.474 0.826 ----- 0.867 RESID 109 (F): -2.659 0.459 2.027 0.678 -1.951 0.528 RESID 110 (G): 6.298 ----- -2.129 0.182 ----- 1.118 RESID 111 (G): -1.806 ----- -3.456 -0.342 ----- -0.935 RESID 112 (C): -8.613 0.274 -3.326 -3.076 13.520 0.093 RESID 113 (S): -3.799 0.392 1.687 -1.278 0.818 0.130 RESID 114 (H): 1.879 -0.134 -1.362 -0.008 -4.711 3.775 RESID 115 (G): 5.696 ----- -0.400 1.174 ----- 0.815 RESID 116 (S): -0.416 -0.317 -1.448 1.166 -0.351 -0.845 RESID 117 (R): 2.964 -0.486 0.738 0.192 -0.089 -0.411 RESID 118 (C): -0.195 0.530 -0.193 -6.162 11.422 0.046 RESID 119 (L): -3.485 0.152 -0.280 0.739 -0.862 -0.443 RESID 120 (R): -3.009 0.097 -0.161 -0.338 0.706 -0.125 RESID 121 (D): -2.942 -0.007 -0.506 0.054 -0.110 0.017 RESID 122 (S): -0.805 -0.126 -1.623 1.261 -0.415 -0.358 RESID 123 (T): -5.217 0.174 -0.562 0.568 0.943 0.465 RESID 124 (H): 1.202 0.200 0.198 1.105 1.458 1.062 RESID 125 (C): -1.546 0.583 1.253 -5.766 6.562 0.631 RESID 126 (V): 0.768 0.382 1.161 0.005 0.491 0.019 RESID 127 (T): 2.945 0.291 -0.606 0.959 0.859 0.566 RESID 128 (T): 1.601 0.574 -0.734 -0.608 0.503 1.261 RESID 129 (A): -3.909 0.264 -0.106 0.043 0.320 0.434 RESID 130 (T): -0.729 0.502 -1.198 -0.758 1.391 0.420 RESID 131 (R): -3.758 0.145 -0.147 -0.094 -0.322 0.249 RESID 132 (V): -2.743 -0.277 -0.212 0.903 -0.223 -0.136 RESID 133 (L): -1.323 0.056 -1.398 -2.384 0.414 -0.413 RESID 134 (S): -1.309 0.193 -1.591 -2.862 1.032 -0.328 RESID 135 (N): 0.908 0.079 0.492 -0.531 -0.326 0.628 RESID 136 (T): 2.071 0.407 -0.213 -1.267 1.472 0.588 RESID 137 (E): -1.636 -0.004 -0.658 0.494 -1.622 -0.011 RESID 138 (D): 1.262 -0.030 -1.057 -1.759 -0.925 -0.440 RESID 139 (L): 5.754 0.061 ----- -0.236 -0.312 0.616 RESID 140 (P): ----- 0.270 -0.066 -0.186 -0.883 ----- RESID 141 (L): 3.349 -0.261 0.241 1.394 -1.925 0.755 RESID 142 (V): 11.857 0.030 -1.092 0.226 -3.087 1.019 RESID 143 (T): 1.259 0.418 -0.382 -0.611 -0.552 0.256 RESID 144 (K): -1.801 0.349 -0.849 -0.238 1.338 1.247 RESID 145 (M): -0.567 0.144 0.668 -0.276 -0.327 0.123 RESID 146 (C): 1.311 0.183 0.874 -1.189 16.023 0.127 RESID 147 (H): 2.528 -0.100 -1.420 1.542 0.322 0.833 RESID 148 (I): 2.265 0.262 ----- 1.031 0.299 0.166 RESID 149 (G): 4.361 ----- -1.656 -1.425 ----- 0.045 RESID 150 (C): -4.247 -0.053 ----- -6.686 11.319 -0.259 RESID 151 (P): ----- -0.200 ----- -0.151 -0.604 ----- RESID 152 (D): -5.282 0.083 -0.073 -3.139 0.582 -0.719 RESID 153 (I): -4.513 -0.599 ----- 6.364 -2.502 -0.035 RESID 154 (P): ----- -0.015 0.737 0.480 -1.326 ----- RESID 155 (S): -0.762 0.026 -0.119 0.113 0.208 -0.412 RESID 156 (L): 1.161 0.086 1.587 0.121 -0.816 0.454 RESID 157 (G): 0.993 ----- 1.065 1.384 ----- 0.349 RESID 158 (L): -5.085 -0.100 -0.970 -1.992 0.370 0.082 RESID 159 (G): -0.946 ----- ----- -2.199 ----- -0.646 RESID 160 (P): ----- 0.014 1.343 0.488 -0.586 ----- RESID 161 (Y): 2.997 0.631 ----- -1.244 0.620 0.858 RESID 162 (V): ----- 0.718 ----- -2.199 5.338 ----- RESID 163 (S): -4.501 0.324 -0.183 -1.196 0.593 0.326 RESID 164 (I): -1.646 0.020 ----- 0.628 1.351 0.221 RESID 165 (A): -1.559 0.221 -0.148 -0.098 2.645 0.070 RESID 166 (C): -2.491 0.188 -3.245 -3.859 22.080 0.670 RESID 167 (C): -3.930 0.338 0.341 -2.478 14.960 0.419 RESID 168 (Q): -1.035 0.420 -0.653 0.793 4.347 0.614 RESID 169 (T): -2.265 0.197 -0.430 0.089 -0.338 0.091 RESID 170 (S): -2.091 0.531 0.314 2.003 -0.365 0.244 RESID 171 (L): -2.462 -0.123 -1.098 0.489 -1.845 0.991 RESID 172 (C): 0.439 -0.149 -0.691 0.167 19.402 0.406 RESID 173 (N): 2.840 -0.174 -1.739 -1.648 -3.457 0.128 RESID 174 (H): -3.032 -0.256 -1.136 -2.029 -1.370 -0.668 DATA CS_STAT_INFO N RMS: 3.445 ppm Count: 69 Average Difference: 0.290 +/- 3.458 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 81 Average Difference: -0.090 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 65 Average Difference: 0.465 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 2.125 ppm Count: 74 Average Difference: 0.573 +/- 2.060 ppm DATA CS_STAT_INFO CB RMS: 5.739 ppm Count: 67 Average Difference: -2.027 +/- 5.409 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 69 Average Difference: -0.254 +/- 0.675 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 117.623 5.920 RESID 101 (I): HA 4.608 4.608 4.636 -0.028 RESID 101 (I): C 172.659 172.659 174.349 -1.690 RESID 101 (I): CA 60.654 60.654 59.631 1.023 RESID 101 (I): CB 41.301 41.301 41.134 0.167 RESID 101 (I): H 8.681 8.681 7.390 1.291 RESID 102 (W): N 123.817 123.817 121.428 2.389 RESID 102 (W): HA 5.098 5.098 5.015 0.083 RESID 102 (W): C 175.757 175.757 176.190 -0.433 RESID 102 (W): CA 55.779 55.779 57.137 -1.358 RESID 102 (W): CB 30.206 30.206 29.604 0.602 RESID 102 (W): H 8.008 8.008 8.265 -0.257 RESID 103 (C): N 116.424 116.424 120.129 -3.705 RESID 103 (C): HA 5.095 5.095 4.737 0.358 RESID 103 (C): C 175.070 175.070 173.095 1.975 RESID 103 (C): CA 52.011 52.011 57.442 -5.431 RESID 103 (C): CB 41.944 41.944 31.875 10.069 RESID 103 (C): H 8.481 8.481 9.008 -0.527 RESID 104 (H): N 123.159 123.159 118.426 4.733 RESID 104 (H): HA 4.596 4.596 5.169 -0.573 RESID 104 (H): C 176.075 176.075 175.309 0.766 RESID 104 (H): CA 58.733 58.733 55.502 3.231 RESID 104 (H): CB 30.984 30.984 30.553 0.431 RESID 104 (H): H 9.364 9.364 8.598 0.766 RESID 105 (Q): N 123.570 123.570 122.508 1.062 RESID 105 (Q): HA 4.978 4.978 4.966 0.012 RESID 105 (Q): C 173.623 173.623 175.359 -1.736 RESID 105 (Q): CA 54.369 54.369 55.247 -0.878 RESID 105 (Q): CB 30.782 30.782 29.722 1.060 RESID 105 (Q): H 8.108 8.108 8.252 -0.144 RESID 106 (C): N 118.604 118.604 119.863 -1.259 RESID 106 (C): HA 4.951 4.951 4.692 0.259 RESID 106 (C): C 171.120 171.120 176.296 -5.176 RESID 106 (C): CA 53.907 53.907 59.560 -5.653 RESID 106 (C): CB 40.639 40.639 29.531 11.108 RESID 106 (C): H 8.458 8.458 8.384 0.074 RESID 107 (T): N 113.541 113.541 118.613 -5.072 RESID 107 (T): HA 5.500 5.500 4.219 1.281 RESID 107 (T): C 173.592 173.592 173.776 -0.184 RESID 107 (T): CA 60.161 60.161 64.756 -4.595 RESID 107 (T): CB 71.879 71.879 69.267 2.612 RESID 107 (T): H 8.400 8.400 8.887 -0.487 RESID 108 (G): N 110.549 110.549 107.820 2.729 RESID 108 (G): C 171.694 171.694 172.578 -0.884 RESID 108 (G): CA 45.448 45.448 44.596 0.852 RESID 108 (G): H 8.817 8.817 7.190 1.627 RESID 109 (F): N 120.830 120.830 123.411 -2.581 RESID 109 (F): HA 5.124 5.124 4.590 0.534 RESID 109 (F): C 177.225 177.225 175.826 1.399 RESID 109 (F): CA 58.438 58.438 57.115 1.323 RESID 109 (F): CB 38.408 38.408 39.950 -1.542 RESID 109 (F): H 8.924 8.924 8.331 0.593 RESID 110 (G): N 113.069 113.069 109.914 3.155 RESID 110 (G): C 172.546 172.546 175.261 -2.715 RESID 110 (G): CA 45.708 45.708 45.637 0.071 RESID 110 (G): H 9.442 9.442 8.218 1.224 RESID 111 (G): N 106.335 106.335 104.998 1.337 RESID 111 (G): C 171.664 171.664 174.856 -3.192 RESID 111 (G): CA 44.256 44.256 44.620 -0.364 RESID 111 (G): H 7.095 7.095 8.323 -1.228 RESID 112 (C): N 111.804 111.804 119.933 -8.129 RESID 112 (C): HA 4.756 4.756 4.303 0.453 RESID 112 (C): C 171.027 171.027 174.261 -3.234 RESID 112 (C): CA 56.123 56.123 59.393 -3.270 RESID 112 (C): CB 41.790 41.790 27.123 14.667 RESID 112 (C): H 8.477 8.477 8.274 0.203 RESID 113 (S): N 116.083 116.083 118.820 -2.737 RESID 113 (S): HA 4.603 4.603 4.254 0.349 RESID 113 (S): C 174.536 174.536 172.652 1.884 RESID 113 (S): CA 56.493 56.493 57.618 -1.125 RESID 113 (S): CB 65.160 65.160 65.657 -0.497 RESID 113 (S): H 8.693 8.693 8.403 0.290 RESID 114 (H): N 126.668 126.668 120.739 5.929 RESID 114 (H): HA 4.568 4.568 4.638 -0.070 RESID 114 (H): C 172.515 172.515 174.615 -2.100 RESID 114 (H): CA 56.887 56.887 56.714 0.173 RESID 114 (H): CB 27.276 27.276 32.480 -5.204 RESID 114 (H): H 11.587 11.587 8.226 3.361 RESID 115 (G): N 119.128 119.128 111.343 7.785 RESID 115 (G): C 173.018 173.018 173.624 -0.606 RESID 115 (G): CA 46.457 46.457 45.508 0.949 RESID 115 (G): H 9.361 9.361 8.597 0.764 RESID 116 (S): N 118.656 118.656 120.275 -1.619 RESID 116 (S): HA 4.451 4.451 4.961 -0.510 RESID 116 (S): C 171.848 171.848 173.156 -1.308 RESID 116 (S): CA 57.256 57.256 55.994 1.262 RESID 116 (S): CB 64.697 64.697 65.704 -1.007 RESID 116 (S): H 8.151 8.151 8.987 -0.836 RESID 117 (R): N 124.682 124.682 121.259 3.423 RESID 117 (R): HA 2.954 2.954 3.790 -0.836 RESID 117 (R): C 176.671 176.671 175.655 1.016 RESID 117 (R): CA 56.755 56.755 55.690 1.065 RESID 117 (R): CB 30.117 30.117 29.534 0.583 RESID 117 (R): H 7.629 7.629 8.307 -0.678 RESID 118 (C): N 122.932 122.932 123.629 -0.697 RESID 118 (C): HA 4.874 4.874 4.453 0.421 RESID 118 (C): C 174.577 174.577 174.969 -0.392 RESID 118 (C): CA 52.996 52.996 59.071 -6.075 RESID 118 (C): CB 39.297 39.297 29.057 10.240 RESID 118 (C): H 7.852 7.852 7.810 0.042 RESID 119 (L): N 120.027 120.027 122.871 -2.844 RESID 119 (L): HA 4.301 4.301 4.166 0.135 RESID 119 (L): C 178.394 178.394 177.912 0.482 RESID 119 (L): CA 55.216 55.216 54.847 0.369 RESID 119 (L): CB 41.691 41.691 42.378 -0.687 RESID 119 (L): H 7.980 7.980 8.356 -0.376 RESID 120 (R): N 120.159 120.159 122.292 -2.133 RESID 120 (R): HA 4.038 4.038 3.887 0.151 RESID 120 (R): C 175.624 175.624 176.319 -0.695 RESID 120 (R): CA 58.416 58.416 58.685 -0.269 RESID 120 (R): CB 29.988 29.988 29.932 0.056 RESID 120 (R): H 8.523 8.523 8.691 -0.168 RESID 121 (D): N 115.199 115.199 117.402 -2.203 RESID 121 (D): HA 4.530 4.530 4.484 0.046 RESID 121 (D): C 175.593 175.593 176.494 -0.901 RESID 121 (D): CA 54.424 54.424 55.564 -1.140 RESID 121 (D): CB 40.034 40.034 40.246 -0.212 RESID 121 (D): H 8.252 8.252 8.219 0.033 RESID 122 (S): N 114.383 114.383 115.597 -1.214 RESID 122 (S): HA 4.124 4.124 4.478 -0.354 RESID 122 (S): C 173.264 173.264 174.470 -1.206 RESID 122 (S): CA 60.703 60.703 59.040 1.663 RESID 122 (S): CB 62.879 62.879 62.959 -0.080 RESID 122 (S): H 7.612 7.612 7.597 0.015 RESID 123 (T): N 111.852 111.852 115.892 -4.040 RESID 123 (T): HA 4.519 4.519 4.558 -0.039 RESID 123 (T): C 173.356 173.356 174.282 -0.926 RESID 123 (T): CA 61.888 61.888 61.420 0.468 RESID 123 (T): CB 70.830 70.830 69.971 0.859 RESID 123 (T): H 8.413 8.413 8.286 0.127 RESID 124 (H): N 120.615 120.615 120.707 -0.092 RESID 124 (H): HA 5.156 5.156 4.910 0.246 RESID 124 (H): C 174.177 174.177 173.939 0.238 RESID 124 (H): CA 56.000 56.000 56.164 -0.164 RESID 124 (H): CB 34.744 34.744 32.490 2.254 RESID 124 (H): H 8.630 8.630 7.625 1.005 RESID 125 (C): N 115.755 115.755 121.612 -5.857 RESID 125 (C): HA 5.716 5.716 4.567 1.149 RESID 125 (C): C 174.906 174.906 173.318 1.588 RESID 125 (C): CA 52.172 52.172 59.589 -7.417 RESID 125 (C): CB 36.484 36.484 27.858 8.626 RESID 125 (C): H 9.102 9.102 8.321 0.781 RESID 126 (V): N 121.353 121.353 125.548 -4.195 RESID 126 (V): HA 5.199 5.199 4.970 0.229 RESID 126 (V): C 176.004 176.004 175.051 0.953 RESID 126 (V): CA 60.555 60.555 60.575 -0.020 RESID 126 (V): CB 35.605 35.605 35.574 0.031 RESID 126 (V): H 9.077 9.077 9.093 -0.016 RESID 127 (T): N 125.497 125.497 121.243 4.254 RESID 127 (T): HA 5.192 5.192 4.833 0.359 RESID 127 (T): C 173.510 173.510 173.245 0.265 RESID 127 (T): CA 61.909 61.909 61.696 0.213 RESID 127 (T): CB 71.018 71.018 71.164 -0.146 RESID 127 (T): H 9.031 9.031 8.453 0.578 RESID 128 (T): N 121.196 121.196 116.773 4.423 RESID 128 (T): HA 5.500 5.500 5.386 0.114 RESID 128 (T): C 172.228 172.228 172.747 -0.519 RESID 128 (T): CA 59.004 59.004 59.263 -0.259 RESID 128 (T): CB 70.306 70.306 72.058 -1.752 RESID 128 (T): H 9.625 9.625 8.814 0.811 RESID 129 (A): N 124.169 124.169 126.267 -2.098 RESID 129 (A): HA 5.500 5.500 5.416 0.084 RESID 129 (A): C 176.424 176.424 175.723 0.701 RESID 129 (A): CA 50.495 50.495 51.201 -0.706 RESID 129 (A): CB 21.348 21.348 21.963 -0.615 RESID 129 (A): H 8.539 8.539 8.156 0.383 RESID 130 (T): N 116.687 116.687 114.453 2.234 RESID 130 (T): HA 4.890 4.890 4.691 0.199 RESID 130 (T): C 172.854 172.854 172.376 0.478 RESID 130 (T): CA 60.678 60.678 60.779 -0.101 RESID 130 (T): CB 70.352 70.352 71.515 -1.163 RESID 130 (T): H 8.636 8.636 8.974 -0.338 RESID 131 (R): N 124.260 124.260 124.150 0.110 RESID 131 (R): HA 4.650 4.650 4.561 0.089 RESID 131 (R): C 175.603 175.603 175.085 0.518 RESID 131 (R): CA 55.458 55.458 55.391 0.067 RESID 131 (R): CB 30.755 30.755 31.806 -1.051 RESID 131 (R): H 8.540 8.540 8.506 0.034 RESID 132 (V): N 121.349 121.349 121.007 0.342 RESID 132 (V): HA 4.232 4.232 4.435 -0.203 RESID 132 (V): C 175.727 175.727 174.397 1.330 RESID 132 (V): CA 61.835 61.835 61.950 -0.115 RESID 132 (V): CB 32.636 32.636 31.714 0.922 RESID 132 (V): H 8.430 8.430 8.701 -0.271 RESID 133 (L): N 124.364 124.364 127.012 -2.648 RESID 133 (L): HA 4.452 4.452 4.634 -0.182 RESID 133 (L): C 176.753 176.753 176.131 0.622 RESID 133 (L): CA 54.748 54.748 54.996 -0.248 RESID 133 (L): CB 41.873 41.873 44.124 -2.251 RESID 133 (L): H 8.246 8.246 8.146 0.100 RESID 134 (S): N 114.791 114.791 119.209 -4.418 RESID 134 (S): HA 4.490 4.490 4.410 0.080 RESID 134 (S): C 173.900 173.900 175.512 -1.612 RESID 134 (S): CA 57.970 57.970 59.898 -1.928 RESID 134 (S): CB 63.375 63.375 63.836 -0.461 RESID 134 (S): H 8.078 8.078 8.551 -0.473 RESID 135 (N): N 119.634 119.634 117.974 1.660 RESID 135 (N): HA 4.777 4.777 4.734 0.043 RESID 135 (N): C 175.337 175.337 175.268 0.069 RESID 135 (N): CA 53.070 53.070 54.135 -1.065 RESID 135 (N): CB 38.346 38.346 38.332 0.014 RESID 135 (N): H 8.287 8.287 8.204 0.083 RESID 136 (T): N 112.097 112.097 112.049 0.048 RESID 136 (T): HA 4.311 4.311 4.321 -0.010 RESID 136 (T): C 174.280 174.280 174.465 -0.185 RESID 136 (T): CA 62.131 62.131 62.191 -0.060 RESID 136 (T): CB 69.106 69.106 69.498 -0.391 RESID 136 (T): H 8.085 8.085 7.848 0.237 RESID 137 (E): N 120.207 120.207 119.539 0.668 RESID 137 (E): HA 4.364 4.364 4.255 0.109 RESID 137 (E): C 175.296 175.296 176.265 -0.969 RESID 137 (E): CA 55.754 55.754 57.611 -1.857 RESID 137 (E): CB 29.189 29.189 29.983 -0.794 RESID 137 (E): H 8.035 8.035 8.303 -0.268 RESID 138 (D): N 119.742 119.742 117.752 1.990 RESID 138 (D): HA 4.605 4.605 4.382 0.223 RESID 138 (D): C 174.978 174.978 174.693 0.285 RESID 138 (D): CA 53.880 53.880 54.849 -0.969 RESID 138 (D): CB 40.235 40.235 40.419 -0.184 RESID 138 (D): H 8.097 8.097 8.240 -0.143 RESID 139 (L): N 121.008 121.008 114.893 6.115 RESID 139 (L): HA 4.777 4.777 4.128 0.649 RESID 139 (L): CA 52.011 52.011 54.794 -2.783 RESID 139 (L): CB 42.693 42.693 41.539 1.154 RESID 139 (L): H 8.021 8.021 7.532 0.489 RESID 140 (P): HA 4.634 4.634 4.414 0.220 RESID 140 (P): C 175.419 175.419 175.620 -0.201 RESID 140 (P): CA 62.063 62.063 62.419 -0.356 RESID 140 (P): CB 31.890 31.890 32.044 -0.154 RESID 141 (L): N 123.715 123.715 125.799 -2.084 RESID 141 (L): HA 4.176 4.176 4.313 -0.137 RESID 141 (L): C 175.870 175.870 175.164 0.706 RESID 141 (L): CA 55.190 55.190 54.642 0.548 RESID 141 (L): CB 41.678 41.678 43.470 -1.792 RESID 141 (L): H 8.569 8.569 8.297 0.272 RESID 142 (V): N 131.573 131.573 125.638 5.935 RESID 142 (V): HA 5.150 5.150 4.689 0.461 RESID 142 (V): C 174.198 174.198 174.928 -0.730 RESID 142 (V): CA 60.583 60.583 60.005 0.578 RESID 142 (V): CB 33.230 33.230 33.293 -0.063 RESID 142 (V): H 9.005 9.005 8.152 0.853 RESID 143 (T): N 121.430 121.430 123.750 -2.320 RESID 143 (T): HA 4.967 4.967 4.870 0.097 RESID 143 (T): C 172.546 172.546 173.674 -1.128 RESID 143 (T): CA 61.343 61.343 61.295 0.048 RESID 143 (T): CB 69.917 69.917 69.826 0.091 RESID 143 (T): H 8.744 8.744 8.067 0.677 RESID 144 (K): N 126.310 126.310 127.117 -0.807 RESID 144 (K): HA 5.589 5.589 5.093 0.496 RESID 144 (K): C 175.839 175.839 175.579 0.260 RESID 144 (K): CA 54.667 54.667 55.294 -0.626 RESID 144 (K): CB 35.577 35.577 35.671 -0.094 RESID 144 (K): H 9.397 9.397 8.350 1.047 RESID 145 (M): N 117.942 117.942 119.469 -1.527 RESID 145 (M): HA 5.058 5.058 4.999 0.059 RESID 145 (M): C 174.454 174.454 173.557 0.897 RESID 145 (M): CA 54.843 54.843 54.316 0.527 RESID 145 (M): CB 35.827 35.827 35.205 0.622 RESID 145 (M): H 8.729 8.729 8.536 0.193 RESID 146 (C): N 119.031 119.031 117.536 1.495 RESID 146 (C): HA 5.508 5.508 5.489 0.019 RESID 146 (C): C 175.029 175.029 174.646 0.383 RESID 146 (C): CA 56.669 56.669 57.360 -0.691 RESID 146 (C): CB 46.298 46.298 31.029 15.270 RESID 146 (C): H 8.642 8.642 8.551 0.091 RESID 147 (H): N 120.858 120.858 117.118 3.740 RESID 147 (H): HA 4.643 4.643 4.741 -0.098 RESID 147 (H): C 173.223 173.223 174.416 -1.193 RESID 147 (H): CA 57.601 57.601 56.214 1.387 RESID 147 (H): CB 33.820 33.820 33.569 0.251 RESID 147 (H): H 9.423 9.423 8.452 0.971 RESID 148 (I): N 125.370 125.370 123.256 2.114 RESID 148 (I): HA 4.370 4.370 3.976 0.394 RESID 148 (I): CA 62.538 62.538 61.930 0.608 RESID 148 (I): CB 36.096 36.096 35.758 0.338 RESID 148 (I): H 8.374 8.374 8.454 -0.080 RESID 149 (G): N 118.093 118.093 110.564 7.529 RESID 149 (G): C 170.853 170.853 174.002 -3.149 RESID 149 (G): CA 43.541 43.541 44.878 -1.337 RESID 149 (G): H 8.367 8.367 7.724 0.643 RESID 150 (C): N 118.529 118.529 119.886 -1.357 RESID 150 (C): HA 4.818 4.818 4.334 0.484 RESID 150 (C): CA 50.265 50.265 57.628 -7.363 RESID 150 (C): CB 38.752 38.752 25.361 13.391 RESID 150 (C): H 8.187 8.187 8.442 -0.255 RESID 151 (P): HA 4.344 4.344 4.494 -0.150 RESID 151 (P): CA 62.428 62.428 62.641 -0.213 RESID 151 (P): CB 31.672 31.672 32.363 -0.691 RESID 152 (D): N 117.148 117.148 118.036 -0.888 RESID 152 (D): HA 4.640 4.640 4.620 0.020 RESID 152 (D): C 175.624 175.624 176.309 -0.685 RESID 152 (D): CA 51.410 51.410 54.215 -2.805 RESID 152 (D): CB 41.691 41.691 41.447 0.245 RESID 152 (D): H 7.668 7.668 8.248 -0.580 RESID 153 (I): N 119.719 119.719 120.342 -0.623 RESID 153 (I): HA 3.913 3.913 3.915 -0.002 RESID 153 (I): CA 64.996 64.996 61.045 3.951 RESID 153 (I): CB 35.994 35.994 37.293 -1.299 RESID 153 (I): H 8.327 8.327 7.770 0.557 RESID 154 (P): HA 4.364 4.364 4.352 0.012 RESID 154 (P): C 178.333 178.333 178.347 -0.014 RESID 154 (P): CA 65.003 65.003 64.478 0.525 RESID 154 (P): CB 30.777 30.777 31.862 -1.085 RESID 155 (S): N 112.667 112.667 115.575 -2.908 RESID 155 (S): HA 4.303 4.303 4.350 -0.047 RESID 155 (S): C 175.450 175.450 175.166 0.284 RESID 155 (S): CA 60.312 60.312 60.767 -0.455 RESID 155 (S): CB 62.816 62.816 63.060 -0.244 RESID 155 (S): H 7.883 7.883 8.426 -0.543 RESID 156 (L): N 120.903 120.903 116.495 4.408 RESID 156 (L): HA 4.305 4.305 4.783 -0.478 RESID 156 (L): C 177.974 177.974 175.647 2.327 RESID 156 (L): CA 55.516 55.516 53.634 1.882 RESID 156 (L): CB 42.080 42.080 41.958 0.122 RESID 156 (L): H 7.770 7.770 7.354 0.416 RESID 157 (G): N 105.004 105.004 107.855 -2.851 RESID 157 (G): C 174.321 174.321 174.528 -0.207 RESID 157 (G): CA 46.187 46.187 45.377 0.811 RESID 157 (G): H 7.666 7.666 7.302 0.364 RESID 158 (L): N 119.534 119.534 120.123 -0.589 RESID 158 (L): HA 4.532 4.532 4.441 0.091 RESID 158 (L): C 176.712 176.712 177.110 -0.398 RESID 158 (L): CA 53.760 53.760 56.269 -2.509 RESID 158 (L): CB 42.761 42.761 41.943 0.818 RESID 158 (L): H 8.203 8.203 8.140 0.063 RESID 159 (G): N 108.700 108.700 106.269 2.431 RESID 159 (G): CA 44.416 44.416 44.165 0.251 RESID 159 (G): H 8.055 8.055 7.607 0.448 RESID 160 (P): HA 4.376 4.376 4.312 0.064 RESID 160 (P): C 177.112 177.112 176.885 0.227 RESID 160 (P): CA 63.311 63.311 63.788 -0.477 RESID 160 (P): CB 31.562 31.562 31.835 -0.273 RESID 161 (Y): N 119.287 119.287 118.647 0.640 RESID 161 (Y): HA 4.818 4.818 4.616 0.202 RESID 161 (Y): CA 56.419 56.419 56.286 0.133 RESID 161 (Y): CB 36.961 36.961 36.269 0.692 RESID 161 (Y): H 8.130 8.130 7.666 0.464 RESID 162 (V): HA 4.733 4.733 3.742 0.991 RESID 162 (V): CA 60.346 60.346 64.598 -4.252 RESID 162 (V): CB 38.408 38.408 32.245 6.162 RESID 163 (S): N 119.428 119.428 112.666 6.762 RESID 163 (S): HA 4.788 4.788 4.157 0.631 RESID 163 (S): C 173.141 173.141 172.537 0.604 RESID 163 (S): CA 56.672 56.672 59.457 -2.785 RESID 163 (S): CB 64.650 64.650 62.685 1.965 RESID 163 (S): H 8.641 8.641 8.213 0.428 RESID 164 (I): N 123.448 123.448 122.592 0.856 RESID 164 (I): HA 4.746 4.746 4.988 -0.242 RESID 164 (I): CA 60.629 60.629 59.589 1.040 RESID 164 (I): CB 41.311 41.311 42.285 -0.974 RESID 164 (I): H 8.496 8.496 8.137 0.359 RESID 165 (A): N 129.783 129.783 129.894 -0.111 RESID 165 (A): HA 4.870 4.870 4.815 0.055 RESID 165 (A): C 176.219 176.219 175.522 0.697 RESID 165 (A): CA 50.780 50.780 50.731 0.049 RESID 165 (A): CB 21.348 21.348 20.851 0.497 RESID 165 (A): H 8.941 8.941 8.834 0.107 RESID 166 (C): N 119.842 119.842 122.266 -2.424 RESID 166 (C): HA 5.552 5.552 5.046 0.506 RESID 166 (C): C 172.289 172.289 174.731 -2.442 RESID 166 (C): CA 53.119 53.119 58.276 -5.157 RESID 166 (C): CB 48.826 48.826 27.486 21.340 RESID 166 (C): H 9.049 9.049 8.614 0.435 RESID 167 (C): N 118.569 118.569 123.473 -4.904 RESID 167 (C): HA 5.236 5.236 4.868 0.368 RESID 167 (C): C 173.562 173.562 173.135 0.427 RESID 167 (C): CA 55.141 55.141 57.884 -2.743 RESID 167 (C): CB 45.463 45.463 30.401 15.062 RESID 167 (C): H 9.297 9.297 8.922 0.375 RESID 168 (Q): N 118.916 118.916 120.178 -1.262 RESID 168 (Q): HA 4.830 4.830 3.919 0.911 RESID 168 (Q): C 174.362 174.362 174.581 -0.219 RESID 168 (Q): CA 55.985 55.985 55.384 0.601 RESID 168 (Q): CB 31.688 31.688 27.379 4.309 RESID 168 (Q): H 9.105 9.105 8.447 0.658 RESID 169 (T): N 110.926 110.926 112.742 -1.816 RESID 169 (T): HA 4.813 4.813 4.486 0.327 RESID 169 (T): C 173.859 173.859 174.180 -0.321 RESID 169 (T): CA 60.038 60.038 59.819 0.219 RESID 169 (T): CB 71.377 71.377 71.448 -0.071 RESID 169 (T): H 7.540 7.540 7.329 0.211 RESID 170 (S): N 117.386 117.386 120.208 -2.822 RESID 170 (S): HA 4.850 4.850 4.292 0.558 RESID 170 (S): C 175.757 175.757 175.086 0.671 RESID 170 (S): CA 60.987 60.987 59.305 1.682 RESID 170 (S): CB 63.104 63.104 63.274 -0.170 RESID 170 (S): H 8.814 8.814 8.544 0.270 RESID 171 (L): N 116.724 116.724 118.660 -1.936 RESID 171 (L): HA 3.660 3.660 3.628 0.032 RESID 171 (L): C 176.055 176.055 176.871 -0.816 RESID 171 (L): CA 56.025 56.025 55.297 0.728 RESID 171 (L): CB 37.288 37.288 38.813 -1.525 RESID 171 (L): H 9.570 9.570 8.637 0.933 RESID 172 (C): N 113.842 113.842 113.224 0.618 RESID 172 (C): HA 4.614 4.614 4.479 0.135 RESID 172 (C): C 174.424 174.424 174.993 -0.569 RESID 172 (C): CA 57.810 57.810 57.499 0.311 RESID 172 (C): CB 45.571 45.571 26.064 19.507 RESID 172 (C): H 8.221 8.221 7.689 0.532 RESID 173 (N): N 121.019 121.019 118.390 2.629 RESID 173 (N): HA 4.757 4.757 4.812 -0.055 RESID 173 (N): C 174.239 174.239 174.947 -0.708 RESID 173 (N): CA 51.765 51.765 53.023 -1.258 RESID 173 (N): CB 35.401 35.401 38.703 -3.302 RESID 173 (N): H 8.458 8.458 8.071 0.387 RESID 174 (H): N 115.973 115.973 119.104 -3.131 RESID 174 (H): HA 4.312 4.312 4.613 -0.301 RESID 174 (H): C 173.213 173.213 174.908 -1.695 RESID 174 (H): CA 53.844 53.844 54.944 -1.100 RESID 174 (H): CB 29.110 29.110 30.413 -1.303 RESID 174 (H): H 7.170 7.170 7.430 -0.260 N HA C CA CB H RESID 102 (W): 2.389 0.083 -0.433 -1.358 0.602 -0.257 RESID 103 (C): -3.705 0.358 1.975 -5.431 10.069 -0.527 RESID 104 (H): 4.733 -0.573 0.766 3.231 0.431 0.766 RESID 105 (Q): 1.062 0.012 -1.736 -0.878 1.060 -0.144 RESID 106 (C): -1.259 0.259 -5.176 -5.653 11.108 0.074 RESID 107 (T): -5.072 1.281 -0.184 -4.595 2.612 -0.487 RESID 108 (G): 2.729 ----- -0.884 0.852 ----- 1.627 RESID 109 (F): -2.581 0.534 1.399 1.323 -1.542 0.593 RESID 110 (G): 3.155 ----- -2.715 0.071 ----- 1.224 RESID 111 (G): 1.337 ----- -3.192 -0.364 ----- -1.228 RESID 112 (C): -8.129 0.453 -3.234 -3.270 14.667 0.203 RESID 113 (S): -2.737 0.349 1.884 -1.125 -0.497 0.290 RESID 114 (H): 5.929 -0.070 -2.100 0.173 -5.204 3.361 RESID 115 (G): 7.785 ----- -0.606 0.949 ----- 0.764 RESID 116 (S): -1.619 -0.510 -1.308 1.262 -1.007 -0.836 RESID 117 (R): 3.423 -0.836 1.016 1.065 0.583 -0.678 RESID 118 (C): -0.697 0.421 -0.392 -6.075 10.240 0.042 RESID 119 (L): -2.844 0.135 0.482 0.369 -0.687 -0.376 RESID 120 (R): -2.133 0.151 -0.695 -0.269 0.056 -0.168 RESID 121 (D): -2.203 0.046 -0.901 -1.140 -0.212 0.033 RESID 122 (S): -1.214 -0.354 -1.206 1.663 -0.080 0.015 RESID 123 (T): -4.040 -0.039 -0.926 0.468 0.859 0.127 RESID 124 (H): -0.092 0.246 0.238 -0.164 2.254 1.005 RESID 125 (C): -5.857 1.149 1.588 -7.417 8.626 0.781 RESID 126 (V): -4.195 0.229 0.953 -0.020 0.031 -0.016 RESID 127 (T): 4.254 0.359 0.265 0.213 -0.146 0.578 RESID 128 (T): 4.423 0.114 -0.519 -0.259 -1.752 0.811 RESID 129 (A): -2.098 0.084 0.701 -0.706 -0.615 0.383 RESID 130 (T): 2.234 0.199 0.478 -0.101 -1.163 -0.338 RESID 131 (R): 0.110 0.089 0.518 0.067 -1.051 0.034 RESID 132 (V): 0.342 -0.203 1.330 -0.115 0.922 -0.271 RESID 133 (L): -2.648 -0.182 0.622 -0.248 -2.251 0.100 RESID 134 (S): -4.418 0.080 -1.612 -1.928 -0.461 -0.473 RESID 135 (N): 1.660 0.043 0.069 -1.065 0.014 0.083 RESID 136 (T): 0.048 -0.010 -0.185 -0.060 -0.391 0.237 RESID 137 (E): 0.668 0.109 -0.969 -1.857 -0.794 -0.268 RESID 138 (D): 1.990 0.223 0.285 -0.969 -0.184 -0.143 RESID 139 (L): 6.115 0.649 ----- -2.783 1.154 0.489 RESID 140 (P): ----- 0.220 -0.201 -0.356 -0.154 ----- RESID 141 (L): -2.084 -0.137 0.706 0.548 -1.792 0.272 RESID 142 (V): 5.935 0.461 -0.730 0.578 -0.063 0.853 RESID 143 (T): -2.320 0.097 -1.128 0.048 0.091 0.677 RESID 144 (K): -0.807 0.496 0.260 -0.626 -0.094 1.047 RESID 145 (M): -1.527 0.059 0.897 0.527 0.622 0.193 RESID 146 (C): 1.495 0.019 0.383 -0.691 15.270 0.091 RESID 147 (H): 3.740 -0.098 -1.193 1.387 0.251 0.971 RESID 148 (I): 2.114 0.394 ----- 0.608 0.338 -0.080 RESID 149 (G): 7.529 ----- -3.149 -1.337 ----- 0.643 RESID 150 (C): -1.357 0.484 ----- -7.363 13.391 -0.255 RESID 151 (P): ----- -0.150 ----- -0.213 -0.691 ----- RESID 152 (D): -0.888 0.020 -0.685 -2.805 0.245 -0.580 RESID 153 (I): -0.623 -0.002 ----- 3.951 -1.299 0.557 RESID 154 (P): ----- 0.012 -0.014 0.525 -1.085 ----- RESID 155 (S): -2.908 -0.047 0.284 -0.455 -0.244 -0.543 RESID 156 (L): 4.408 -0.478 2.327 1.882 0.122 0.416 RESID 157 (G): -2.851 ----- -0.207 0.811 ----- 0.364 RESID 158 (L): -0.589 0.091 -0.398 -2.509 0.818 0.063 RESID 159 (G): 2.431 ----- ----- 0.251 ----- 0.448 RESID 160 (P): ----- 0.064 0.227 -0.477 -0.273 ----- RESID 161 (Y): 0.640 0.202 ----- 0.133 0.692 0.464 RESID 162 (V): ----- 0.991 ----- -4.252 6.162 ----- RESID 163 (S): 6.762 0.631 0.604 -2.785 1.965 0.428 RESID 164 (I): 0.856 -0.242 ----- 1.040 -0.974 0.359 RESID 165 (A): -0.111 0.055 0.697 0.049 0.497 0.107 RESID 166 (C): -2.424 0.506 -2.442 -5.157 21.340 0.435 RESID 167 (C): -4.904 0.368 0.427 -2.743 15.062 0.375 RESID 168 (Q): -1.262 0.911 -0.219 0.601 4.309 0.658 RESID 169 (T): -1.816 0.327 -0.321 0.219 -0.071 0.211 RESID 170 (S): -2.822 0.558 0.671 1.682 -0.170 0.270 RESID 171 (L): -1.936 0.032 -0.816 0.728 -1.525 0.933 RESID 172 (C): 0.618 0.135 -0.569 0.311 19.507 0.532 RESID 173 (N): 2.629 -0.055 -0.708 -1.258 -3.302 0.387 RESID 174 (H): -3.131 -0.301 -1.695 -1.100 -1.303 -0.260 DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 69 Average Difference: -0.110 +/- 3.432 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 81 Average Difference: -0.122 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.396 ppm Count: 65 Average Difference: 0.355 +/- 1.361 ppm DATA CS_STAT_INFO CA RMS: 2.301 ppm Count: 74 Average Difference: 0.721 +/- 2.200 ppm DATA CS_STAT_INFO CB RMS: 5.782 ppm Count: 67 Average Difference: -2.016 +/- 5.460 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 69 Average Difference: -0.272 +/- 0.651 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 117.631 5.912 RESID 101 (I): HA 4.608 4.608 4.919 -0.311 RESID 101 (I): C 172.659 172.659 173.626 -0.967 RESID 101 (I): CA 60.654 60.654 59.708 0.946 RESID 101 (I): CB 41.301 41.301 41.379 -0.078 RESID 101 (I): H 8.681 8.681 8.345 0.336 RESID 102 (W): N 123.817 123.817 121.366 2.451 RESID 102 (W): HA 5.098 5.098 5.273 -0.175 RESID 102 (W): C 175.757 175.757 175.727 0.030 RESID 102 (W): CA 55.779 55.779 55.473 0.306 RESID 102 (W): CB 30.206 30.206 30.825 -0.619 RESID 102 (W): H 8.008 8.008 8.474 -0.466 RESID 103 (C): N 116.424 116.424 119.666 -3.242 RESID 103 (C): HA 5.095 5.095 4.784 0.311 RESID 103 (C): C 175.070 175.070 173.002 2.068 RESID 103 (C): CA 52.011 52.011 57.192 -5.181 RESID 103 (C): CB 41.944 41.944 31.634 10.310 RESID 103 (C): H 8.481 8.481 8.852 -0.371 RESID 104 (H): N 123.159 123.159 119.300 3.859 RESID 104 (H): HA 4.596 4.596 4.977 -0.381 RESID 104 (H): C 176.075 176.075 175.474 0.601 RESID 104 (H): CA 58.733 58.733 55.229 3.504 RESID 104 (H): CB 30.984 30.984 29.758 1.226 RESID 104 (H): H 9.364 9.364 8.579 0.785 RESID 105 (Q): N 123.570 123.570 122.981 0.589 RESID 105 (Q): HA 4.978 4.978 4.745 0.233 RESID 105 (Q): C 173.623 173.623 175.463 -1.840 RESID 105 (Q): CA 54.369 54.369 55.026 -0.657 RESID 105 (Q): CB 30.782 30.782 29.420 1.362 RESID 105 (Q): H 8.108 8.108 8.067 0.041 RESID 106 (C): N 118.604 118.604 119.369 -0.765 RESID 106 (C): HA 4.951 4.951 4.694 0.257 RESID 106 (C): C 171.120 171.120 176.357 -5.237 RESID 106 (C): CA 53.907 53.907 58.673 -4.766 RESID 106 (C): CB 40.639 40.639 29.476 11.164 RESID 106 (C): H 8.458 8.458 8.369 0.089 RESID 107 (T): N 113.541 113.541 116.927 -3.386 RESID 107 (T): HA 5.500 5.500 4.070 1.430 RESID 107 (T): C 173.592 173.592 174.803 -1.211 RESID 107 (T): CA 60.161 60.161 65.886 -5.725 RESID 107 (T): CB 71.879 71.879 69.106 2.773 RESID 107 (T): H 8.400 8.400 8.792 -0.392 RESID 108 (G): N 110.549 110.549 106.506 4.043 RESID 108 (G): C 171.694 171.694 172.942 -1.248 RESID 108 (G): CA 45.448 45.448 44.423 1.024 RESID 108 (G): H 8.817 8.817 7.206 1.611 RESID 109 (F): N 120.830 120.830 120.242 0.588 RESID 109 (F): HA 5.124 5.124 4.170 0.954 RESID 109 (F): C 177.225 177.225 176.093 1.132 RESID 109 (F): CA 58.438 58.438 58.013 0.425 RESID 109 (F): CB 38.408 38.408 36.083 2.325 RESID 109 (F): H 8.924 8.924 8.599 0.325 RESID 110 (G): N 113.069 113.069 104.886 8.183 RESID 110 (G): C 172.546 172.546 175.004 -2.458 RESID 110 (G): CA 45.708 45.708 45.173 0.535 RESID 110 (G): H 9.442 9.442 7.839 1.603 RESID 111 (G): N 106.335 106.335 106.865 -0.530 RESID 111 (G): C 171.664 171.664 174.768 -3.104 RESID 111 (G): CA 44.256 44.256 44.537 -0.281 RESID 111 (G): H 7.095 7.095 7.960 -0.865 RESID 112 (C): N 111.804 111.804 119.084 -7.280 RESID 112 (C): HA 4.756 4.756 4.245 0.511 RESID 112 (C): C 171.027 171.027 174.029 -3.002 RESID 112 (C): CA 56.123 56.123 58.839 -2.716 RESID 112 (C): CB 41.790 41.790 27.116 14.674 RESID 112 (C): H 8.477 8.477 7.621 0.856 RESID 113 (S): N 116.083 116.083 121.440 -5.357 RESID 113 (S): HA 4.603 4.603 4.185 0.418 RESID 113 (S): C 174.536 174.536 172.800 1.736 RESID 113 (S): CA 56.493 56.493 57.473 -0.980 RESID 113 (S): CB 65.160 65.160 64.703 0.457 RESID 113 (S): H 8.693 8.693 8.134 0.559 RESID 114 (H): N 126.668 126.668 120.472 6.196 RESID 114 (H): HA 4.568 4.568 4.618 -0.050 RESID 114 (H): C 172.515 172.515 174.317 -1.802 RESID 114 (H): CA 56.887 56.887 56.179 0.708 RESID 114 (H): CB 27.276 27.276 32.352 -5.076 RESID 114 (H): H 11.587 11.587 7.798 3.789 RESID 115 (G): N 119.128 119.128 112.554 6.574 RESID 115 (G): C 173.018 173.018 173.857 -0.839 RESID 115 (G): CA 46.457 46.457 46.159 0.298 RESID 115 (G): H 9.361 9.361 8.925 0.436 RESID 116 (S): N 118.656 118.656 119.494 -0.838 RESID 116 (S): HA 4.451 4.451 4.790 -0.339 RESID 116 (S): C 171.848 171.848 172.691 -0.843 RESID 116 (S): CA 57.256 57.256 56.111 1.145 RESID 116 (S): CB 64.697 64.697 65.231 -0.534 RESID 116 (S): H 8.151 8.151 8.894 -0.743 RESID 117 (R): N 124.682 124.682 120.729 3.953 RESID 117 (R): HA 2.954 2.954 2.801 0.153 RESID 117 (R): C 176.671 176.671 175.500 1.171 RESID 117 (R): CA 56.755 56.755 55.212 1.543 RESID 117 (R): CB 30.117 30.117 29.317 0.800 RESID 117 (R): H 7.629 7.629 7.611 0.018 RESID 118 (C): N 122.932 122.932 122.026 0.906 RESID 118 (C): HA 4.874 4.874 4.399 0.475 RESID 118 (C): C 174.577 174.577 174.266 0.311 RESID 118 (C): CA 52.996 52.996 58.882 -5.886 RESID 118 (C): CB 39.297 39.297 29.305 9.992 RESID 118 (C): H 7.852 7.852 7.793 0.059 RESID 119 (L): N 120.027 120.027 122.434 -2.407 RESID 119 (L): HA 4.301 4.301 4.124 0.177 RESID 119 (L): C 178.394 178.394 178.062 0.332 RESID 119 (L): CA 55.216 55.216 55.088 0.128 RESID 119 (L): CB 41.691 41.691 42.514 -0.823 RESID 119 (L): H 7.980 7.980 8.488 -0.508 RESID 120 (R): N 120.159 120.159 122.623 -2.464 RESID 120 (R): HA 4.038 4.038 3.953 0.085 RESID 120 (R): C 175.624 175.624 176.856 -1.232 RESID 120 (R): CA 58.416 58.416 58.964 -0.548 RESID 120 (R): CB 29.988 29.988 29.980 0.008 RESID 120 (R): H 8.523 8.523 8.666 -0.143 RESID 121 (D): N 115.199 115.199 117.189 -1.990 RESID 121 (D): HA 4.530 4.530 4.473 0.057 RESID 121 (D): C 175.593 175.593 175.732 -0.139 RESID 121 (D): CA 54.424 54.424 55.158 -0.734 RESID 121 (D): CB 40.034 40.034 40.041 -0.007 RESID 121 (D): H 8.252 8.252 8.212 0.040 RESID 122 (S): N 114.383 114.383 114.280 0.103 RESID 122 (S): HA 4.124 4.124 4.359 -0.235 RESID 122 (S): C 173.264 173.264 174.306 -1.042 RESID 122 (S): CA 60.703 60.703 58.402 2.301 RESID 122 (S): CB 62.879 62.879 62.838 0.041 RESID 122 (S): H 7.612 7.612 7.675 -0.063 RESID 123 (T): N 111.852 111.852 116.541 -4.689 RESID 123 (T): HA 4.519 4.519 4.460 0.059 RESID 123 (T): C 173.356 173.356 173.860 -0.504 RESID 123 (T): CA 61.888 61.888 60.880 1.008 RESID 123 (T): CB 70.830 70.830 69.029 1.801 RESID 123 (T): H 8.413 8.413 7.894 0.519 RESID 124 (H): N 120.615 120.615 118.156 2.459 RESID 124 (H): HA 5.156 5.156 4.887 0.269 RESID 124 (H): C 174.177 174.177 173.999 0.178 RESID 124 (H): CA 56.000 56.000 54.957 1.043 RESID 124 (H): CB 34.744 34.744 33.968 0.776 RESID 124 (H): H 8.630 8.630 7.540 1.090 RESID 125 (C): N 115.755 115.755 117.839 -2.084 RESID 125 (C): HA 5.716 5.716 5.274 0.442 RESID 125 (C): C 174.906 174.906 173.343 1.563 RESID 125 (C): CA 52.172 52.172 57.847 -5.675 RESID 125 (C): CB 36.484 36.484 29.902 6.582 RESID 125 (C): H 9.102 9.102 8.605 0.497 RESID 126 (V): N 121.353 121.353 119.442 1.911 RESID 126 (V): HA 5.199 5.199 5.227 -0.028 RESID 126 (V): C 176.004 176.004 175.028 0.976 RESID 126 (V): CA 60.555 60.555 60.526 0.029 RESID 126 (V): CB 35.605 35.605 35.964 -0.359 RESID 126 (V): H 9.077 9.077 9.198 -0.121 RESID 127 (T): N 125.497 125.497 118.664 6.833 RESID 127 (T): HA 5.192 5.192 5.163 0.029 RESID 127 (T): C 173.510 173.510 173.099 0.411 RESID 127 (T): CA 61.909 61.909 62.022 -0.113 RESID 127 (T): CB 71.018 71.018 72.391 -1.373 RESID 127 (T): H 9.031 9.031 8.410 0.621 RESID 128 (T): N 121.196 121.196 116.774 4.422 RESID 128 (T): HA 5.500 5.500 5.320 0.180 RESID 128 (T): C 172.228 172.228 172.564 -0.336 RESID 128 (T): CA 59.004 59.004 60.171 -1.167 RESID 128 (T): CB 70.306 70.306 71.573 -1.267 RESID 128 (T): H 9.625 9.625 8.497 1.128 RESID 129 (A): N 124.169 124.169 129.167 -4.998 RESID 129 (A): HA 5.500 5.500 5.393 0.107 RESID 129 (A): C 176.424 176.424 176.518 -0.094 RESID 129 (A): CA 50.495 50.495 50.478 0.016 RESID 129 (A): CB 21.348 21.348 20.184 1.164 RESID 129 (A): H 8.539 8.539 8.226 0.313 RESID 130 (T): N 116.687 116.687 117.035 -0.348 RESID 130 (T): HA 4.890 4.890 4.661 0.229 RESID 130 (T): C 172.854 172.854 172.705 0.149 RESID 130 (T): CA 60.678 60.678 61.045 -0.367 RESID 130 (T): CB 70.352 70.352 71.203 -0.851 RESID 130 (T): H 8.636 8.636 8.850 -0.214 RESID 131 (R): N 124.260 124.260 119.160 5.100 RESID 131 (R): HA 4.650 4.650 4.340 0.310 RESID 131 (R): C 175.603 175.603 176.046 -0.443 RESID 131 (R): CA 55.458 55.458 55.995 -0.537 RESID 131 (R): CB 30.755 30.755 30.396 0.359 RESID 131 (R): H 8.540 8.540 8.231 0.309 RESID 132 (V): N 121.349 121.349 120.146 1.203 RESID 132 (V): HA 4.232 4.232 3.862 0.370 RESID 132 (V): C 175.727 175.727 175.352 0.375 RESID 132 (V): CA 61.835 61.835 63.132 -1.296 RESID 132 (V): CB 32.636 32.636 30.582 2.054 RESID 132 (V): H 8.430 8.430 8.199 0.231 RESID 133 (L): N 124.364 124.364 120.146 4.218 RESID 133 (L): HA 4.452 4.452 4.358 0.094 RESID 133 (L): C 176.753 176.753 176.978 -0.225 RESID 133 (L): CA 54.748 54.748 56.062 -1.314 RESID 133 (L): CB 41.873 41.873 42.927 -1.054 RESID 133 (L): H 8.246 8.246 7.918 0.328 RESID 134 (S): N 114.791 114.791 113.616 1.175 RESID 134 (S): HA 4.490 4.490 4.246 0.244 RESID 134 (S): C 173.900 173.900 174.486 -0.586 RESID 134 (S): CA 57.970 57.970 59.956 -1.986 RESID 134 (S): CB 63.375 63.375 61.961 1.414 RESID 134 (S): H 8.078 8.078 8.696 -0.618 RESID 135 (N): N 119.634 119.634 116.824 2.810 RESID 135 (N): HA 4.777 4.777 4.819 -0.042 RESID 135 (N): C 175.337 175.337 176.121 -0.784 RESID 135 (N): CA 53.070 53.070 54.455 -1.385 RESID 135 (N): CB 38.346 38.346 38.298 0.048 RESID 135 (N): H 8.287 8.287 8.324 -0.037 RESID 136 (T): N 112.097 112.097 112.219 -0.122 RESID 136 (T): HA 4.311 4.311 4.433 -0.122 RESID 136 (T): C 174.280 174.280 174.283 -0.003 RESID 136 (T): CA 62.131 62.131 63.304 -1.173 RESID 136 (T): CB 69.106 69.106 69.626 -0.520 RESID 136 (T): H 8.085 8.085 7.885 0.200 RESID 137 (E): N 120.207 120.207 119.422 0.785 RESID 137 (E): HA 4.364 4.364 4.518 -0.154 RESID 137 (E): C 175.296 175.296 174.578 0.718 RESID 137 (E): CA 55.754 55.754 55.686 0.068 RESID 137 (E): CB 29.189 29.189 32.201 -3.012 RESID 137 (E): H 8.035 8.035 7.559 0.476 RESID 138 (D): N 119.742 119.742 119.846 -0.104 RESID 138 (D): HA 4.605 4.605 4.561 0.044 RESID 138 (D): C 174.978 174.978 176.547 -1.569 RESID 138 (D): CA 53.880 53.880 55.009 -1.129 RESID 138 (D): CB 40.235 40.235 41.407 -1.172 RESID 138 (D): H 8.097 8.097 8.403 -0.306 RESID 139 (L): N 121.008 121.008 120.564 0.444 RESID 139 (L): HA 4.777 4.777 4.595 0.182 RESID 139 (L): CA 52.011 52.011 52.455 -0.444 RESID 139 (L): CB 42.693 42.693 42.364 0.330 RESID 139 (L): H 8.021 8.021 7.500 0.521 RESID 140 (P): HA 4.634 4.634 4.435 0.199 RESID 140 (P): C 175.419 175.419 175.606 -0.187 RESID 140 (P): CA 62.063 62.063 62.356 -0.293 RESID 140 (P): CB 31.890 31.890 32.304 -0.414 RESID 141 (L): N 123.715 123.715 123.908 -0.193 RESID 141 (L): HA 4.176 4.176 4.427 -0.251 RESID 141 (L): C 175.870 175.870 175.462 0.408 RESID 141 (L): CA 55.190 55.190 54.612 0.578 RESID 141 (L): CB 41.678 41.678 43.678 -2.000 RESID 141 (L): H 8.569 8.569 8.015 0.554 RESID 142 (V): N 131.573 131.573 126.113 5.460 RESID 142 (V): HA 5.150 5.150 4.732 0.418 RESID 142 (V): C 174.198 174.198 174.926 -0.728 RESID 142 (V): CA 60.583 60.583 60.617 -0.034 RESID 142 (V): CB 33.230 33.230 33.688 -0.458 RESID 142 (V): H 9.005 9.005 8.175 0.830 RESID 143 (T): N 121.430 121.430 124.273 -2.843 RESID 143 (T): HA 4.967 4.967 4.709 0.258 RESID 143 (T): C 172.546 172.546 173.540 -0.994 RESID 143 (T): CA 61.343 61.343 61.944 -0.602 RESID 143 (T): CB 69.917 69.917 69.614 0.303 RESID 143 (T): H 8.744 8.744 8.318 0.426 RESID 144 (K): N 126.310 126.310 127.300 -0.990 RESID 144 (K): HA 5.589 5.589 5.326 0.263 RESID 144 (K): C 175.839 175.839 175.937 -0.098 RESID 144 (K): CA 54.667 54.667 54.739 -0.071 RESID 144 (K): CB 35.577 35.577 35.900 -0.323 RESID 144 (K): H 9.397 9.397 8.271 1.126 RESID 145 (M): N 117.942 117.942 117.696 0.246 RESID 145 (M): HA 5.058 5.058 4.957 0.101 RESID 145 (M): C 174.454 174.454 173.250 1.204 RESID 145 (M): CA 54.843 54.843 54.027 0.816 RESID 145 (M): CB 35.827 35.827 35.586 0.241 RESID 145 (M): H 8.729 8.729 8.829 -0.100 RESID 146 (C): N 119.031 119.031 118.054 0.977 RESID 146 (C): HA 5.508 5.508 5.392 0.116 RESID 146 (C): C 175.029 175.029 174.337 0.692 RESID 146 (C): CA 56.669 56.669 57.914 -1.246 RESID 146 (C): CB 46.298 46.298 30.939 15.359 RESID 146 (C): H 8.642 8.642 8.538 0.104 RESID 147 (H): N 120.858 120.858 119.533 1.325 RESID 147 (H): HA 4.643 4.643 4.765 -0.122 RESID 147 (H): C 173.223 173.223 174.578 -1.355 RESID 147 (H): CA 57.601 57.601 55.700 1.901 RESID 147 (H): CB 33.820 33.820 33.423 0.397 RESID 147 (H): H 9.423 9.423 8.606 0.817 RESID 148 (I): N 125.370 125.370 121.178 4.192 RESID 148 (I): HA 4.370 4.370 4.054 0.316 RESID 148 (I): CA 62.538 62.538 61.576 0.962 RESID 148 (I): CB 36.096 36.096 36.005 0.091 RESID 148 (I): H 8.374 8.374 7.999 0.375 RESID 149 (G): N 118.093 118.093 109.663 8.430 RESID 149 (G): C 170.853 170.853 172.619 -1.766 RESID 149 (G): CA 43.541 43.541 44.395 -0.854 RESID 149 (G): H 8.367 8.367 7.740 0.626 RESID 150 (C): N 118.529 118.529 120.560 -2.031 RESID 150 (C): HA 4.818 4.818 4.952 -0.134 RESID 150 (C): CA 50.265 50.265 55.778 -5.513 RESID 150 (C): CB 38.752 38.752 25.847 12.905 RESID 150 (C): H 8.187 8.187 8.371 -0.184 RESID 151 (P): HA 4.344 4.344 4.452 -0.108 RESID 151 (P): CA 62.428 62.428 63.726 -1.298 RESID 151 (P): CB 31.672 31.672 32.272 -0.600 RESID 152 (D): N 117.148 117.148 115.044 2.104 RESID 152 (D): HA 4.640 4.640 4.237 0.403 RESID 152 (D): C 175.624 175.624 174.813 0.811 RESID 152 (D): CA 51.410 51.410 54.637 -3.227 RESID 152 (D): CB 41.691 41.691 40.463 1.228 RESID 152 (D): H 7.668 7.668 8.365 -0.697 RESID 153 (I): N 119.719 119.719 118.364 1.355 RESID 153 (I): HA 3.913 3.913 3.970 -0.057 RESID 153 (I): CA 64.996 64.996 60.194 4.803 RESID 153 (I): CB 35.994 35.994 36.392 -0.398 RESID 153 (I): H 8.327 8.327 8.028 0.299 RESID 154 (P): HA 4.364 4.364 4.420 -0.056 RESID 154 (P): C 178.333 178.333 178.591 -0.258 RESID 154 (P): CA 65.003 65.003 64.598 0.405 RESID 154 (P): CB 30.777 30.777 32.002 -1.225 RESID 155 (S): N 112.667 112.667 114.275 -1.608 RESID 155 (S): HA 4.303 4.303 4.269 0.034 RESID 155 (S): C 175.450 175.450 175.834 -0.384 RESID 155 (S): CA 60.312 60.312 60.279 0.034 RESID 155 (S): CB 62.816 62.816 62.731 0.085 RESID 155 (S): H 7.883 7.883 8.233 -0.350 RESID 156 (L): N 120.903 120.903 119.758 1.145 RESID 156 (L): HA 4.305 4.305 4.058 0.247 RESID 156 (L): C 177.974 177.974 177.007 0.967 RESID 156 (L): CA 55.516 55.516 56.219 -0.704 RESID 156 (L): CB 42.080 42.080 42.181 -0.100 RESID 156 (L): H 7.770 7.770 7.346 0.424 RESID 157 (G): N 105.004 105.004 106.230 -1.226 RESID 157 (G): C 174.321 174.321 173.144 1.177 RESID 157 (G): CA 46.187 46.187 45.327 0.860 RESID 157 (G): H 7.666 7.666 7.496 0.170 RESID 158 (L): N 119.534 119.534 119.967 -0.433 RESID 158 (L): HA 4.532 4.532 4.533 -0.001 RESID 158 (L): C 176.712 176.712 177.215 -0.503 RESID 158 (L): CA 53.760 53.760 56.828 -3.068 RESID 158 (L): CB 42.761 42.761 42.994 -0.233 RESID 158 (L): H 8.203 8.203 8.285 -0.082 RESID 159 (G): N 108.700 108.700 105.066 3.634 RESID 159 (G): CA 44.416 44.416 45.103 -0.687 RESID 159 (G): H 8.055 8.055 7.843 0.212 RESID 160 (P): HA 4.376 4.376 4.370 0.006 RESID 160 (P): C 177.112 177.112 176.115 0.997 RESID 160 (P): CA 63.311 63.311 64.083 -0.772 RESID 160 (P): CB 31.562 31.562 31.857 -0.294 RESID 161 (Y): N 119.287 119.287 117.300 1.987 RESID 161 (Y): HA 4.818 4.818 4.567 0.251 RESID 161 (Y): CA 56.419 56.419 58.394 -1.975 RESID 161 (Y): CB 36.961 36.961 38.819 -1.858 RESID 161 (Y): H 8.130 8.130 7.634 0.496 RESID 162 (V): HA 4.733 4.733 3.937 0.796 RESID 162 (V): CA 60.346 60.346 63.488 -3.142 RESID 162 (V): CB 38.408 38.408 32.180 6.228 RESID 163 (S): N 119.428 119.428 121.108 -1.680 RESID 163 (S): HA 4.788 4.788 4.712 0.076 RESID 163 (S): C 173.141 173.141 173.547 -0.406 RESID 163 (S): CA 56.672 56.672 57.800 -1.128 RESID 163 (S): CB 64.650 64.650 63.886 0.764 RESID 163 (S): H 8.641 8.641 8.338 0.303 RESID 164 (I): N 123.448 123.448 125.942 -2.494 RESID 164 (I): HA 4.746 4.746 5.120 -0.374 RESID 164 (I): CA 60.629 60.629 59.864 0.765 RESID 164 (I): CB 41.311 41.311 40.309 1.002 RESID 164 (I): H 8.496 8.496 8.589 -0.093 RESID 165 (A): N 129.783 129.783 129.936 -0.153 RESID 165 (A): HA 4.870 4.870 4.820 0.050 RESID 165 (A): C 176.219 176.219 175.730 0.489 RESID 165 (A): CA 50.780 50.780 50.970 -0.190 RESID 165 (A): CB 21.348 21.348 20.754 0.594 RESID 165 (A): H 8.941 8.941 8.921 0.020 RESID 166 (C): N 119.842 119.842 121.261 -1.419 RESID 166 (C): HA 5.552 5.552 5.614 -0.062 RESID 166 (C): C 172.289 172.289 175.029 -2.740 RESID 166 (C): CA 53.119 53.119 57.227 -4.108 RESID 166 (C): CB 48.826 48.826 29.149 19.677 RESID 166 (C): H 9.049 9.049 8.529 0.520 RESID 167 (C): N 118.569 118.569 120.211 -1.642 RESID 167 (C): HA 5.236 5.236 4.887 0.349 RESID 167 (C): C 173.562 173.562 173.071 0.491 RESID 167 (C): CA 55.141 55.141 58.184 -3.043 RESID 167 (C): CB 45.463 45.463 30.118 15.345 RESID 167 (C): H 9.297 9.297 9.004 0.293 RESID 168 (Q): N 118.916 118.916 119.748 -0.832 RESID 168 (Q): HA 4.830 4.830 4.546 0.284 RESID 168 (Q): C 174.362 174.362 174.793 -0.431 RESID 168 (Q): CA 55.985 55.985 55.566 0.419 RESID 168 (Q): CB 31.688 31.688 27.736 3.952 RESID 168 (Q): H 9.105 9.105 8.605 0.500 RESID 169 (T): N 110.926 110.926 112.328 -1.402 RESID 169 (T): HA 4.813 4.813 4.614 0.199 RESID 169 (T): C 173.859 173.859 173.978 -0.119 RESID 169 (T): CA 60.038 60.038 60.458 -0.420 RESID 169 (T): CB 71.377 71.377 71.700 -0.323 RESID 169 (T): H 7.540 7.540 7.489 0.051 RESID 170 (S): N 117.386 117.386 120.789 -3.403 RESID 170 (S): HA 4.850 4.850 4.323 0.527 RESID 170 (S): C 175.757 175.757 175.369 0.388 RESID 170 (S): CA 60.987 60.987 59.309 1.678 RESID 170 (S): CB 63.104 63.104 63.401 -0.297 RESID 170 (S): H 8.814 8.814 8.551 0.263 RESID 171 (L): N 116.724 116.724 118.954 -2.230 RESID 171 (L): HA 3.660 3.660 3.709 -0.049 RESID 171 (L): C 176.055 176.055 177.120 -1.065 RESID 171 (L): CA 56.025 56.025 55.519 0.506 RESID 171 (L): CB 37.288 37.288 39.171 -1.883 RESID 171 (L): H 9.570 9.570 8.437 1.133 RESID 172 (C): N 113.842 113.842 114.075 -0.233 RESID 172 (C): HA 4.614 4.614 4.705 -0.091 RESID 172 (C): C 174.424 174.424 174.996 -0.572 RESID 172 (C): CA 57.810 57.810 57.465 0.345 RESID 172 (C): CB 45.571 45.571 26.162 19.409 RESID 172 (C): H 8.221 8.221 7.736 0.485 RESID 173 (N): N 121.019 121.019 117.547 3.472 RESID 173 (N): HA 4.757 4.757 4.856 -0.099 RESID 173 (N): C 174.239 174.239 175.249 -1.010 RESID 173 (N): CA 51.765 51.765 53.255 -1.490 RESID 173 (N): CB 35.401 35.401 38.992 -3.591 RESID 173 (N): H 8.458 8.458 8.275 0.183 RESID 174 (H): N 115.973 115.973 120.252 -4.279 RESID 174 (H): HA 4.312 4.312 4.601 -0.289 RESID 174 (H): C 173.213 173.213 174.125 -0.912 RESID 174 (H): CA 53.844 53.844 56.308 -2.464 RESID 174 (H): CB 29.110 29.110 30.083 -0.973 RESID 174 (H): H 7.170 7.170 7.738 -0.568 N HA C CA CB H RESID 102 (W): 2.451 -0.175 0.030 0.306 -0.619 -0.466 RESID 103 (C): -3.242 0.311 2.068 -5.181 10.310 -0.371 RESID 104 (H): 3.859 -0.381 0.601 3.504 1.226 0.785 RESID 105 (Q): 0.589 0.233 -1.840 -0.657 1.362 0.041 RESID 106 (C): -0.765 0.257 -5.237 -4.766 11.164 0.089 RESID 107 (T): -3.386 1.430 -1.211 -5.725 2.773 -0.392 RESID 108 (G): 4.043 ----- -1.248 1.024 ----- 1.611 RESID 109 (F): 0.588 0.954 1.132 0.425 2.325 0.325 RESID 110 (G): 8.183 ----- -2.458 0.535 ----- 1.603 RESID 111 (G): -0.530 ----- -3.104 -0.281 ----- -0.865 RESID 112 (C): -7.280 0.511 -3.002 -2.716 14.674 0.856 RESID 113 (S): -5.357 0.418 1.736 -0.980 0.457 0.559 RESID 114 (H): 6.196 -0.050 -1.802 0.708 -5.076 3.789 RESID 115 (G): 6.574 ----- -0.839 0.298 ----- 0.436 RESID 116 (S): -0.838 -0.339 -0.843 1.145 -0.534 -0.743 RESID 117 (R): 3.953 0.153 1.171 1.543 0.800 0.018 RESID 118 (C): 0.906 0.475 0.311 -5.886 9.992 0.059 RESID 119 (L): -2.407 0.177 0.332 0.128 -0.823 -0.508 RESID 120 (R): -2.464 0.085 -1.232 -0.548 0.008 -0.143 RESID 121 (D): -1.990 0.057 -0.139 -0.734 -0.007 0.040 RESID 122 (S): 0.103 -0.235 -1.042 2.301 0.041 -0.063 RESID 123 (T): -4.689 0.059 -0.504 1.008 1.801 0.519 RESID 124 (H): 2.459 0.269 0.178 1.043 0.776 1.090 RESID 125 (C): -2.084 0.442 1.563 -5.675 6.582 0.497 RESID 126 (V): 1.911 -0.028 0.976 0.029 -0.359 -0.121 RESID 127 (T): 6.833 0.029 0.411 -0.113 -1.373 0.621 RESID 128 (T): 4.422 0.180 -0.336 -1.167 -1.267 1.128 RESID 129 (A): -4.998 0.107 -0.094 0.016 1.164 0.313 RESID 130 (T): -0.348 0.229 0.149 -0.367 -0.851 -0.214 RESID 131 (R): 5.100 0.310 -0.443 -0.537 0.359 0.309 RESID 132 (V): 1.203 0.370 0.375 -1.296 2.054 0.231 RESID 133 (L): 4.218 0.094 -0.225 -1.314 -1.054 0.328 RESID 134 (S): 1.175 0.244 -0.586 -1.986 1.414 -0.618 RESID 135 (N): 2.810 -0.042 -0.784 -1.385 0.048 -0.037 RESID 136 (T): -0.122 -0.122 -0.003 -1.173 -0.520 0.200 RESID 137 (E): 0.785 -0.154 0.718 0.068 -3.012 0.476 RESID 138 (D): -0.104 0.044 -1.569 -1.129 -1.172 -0.306 RESID 139 (L): 0.444 0.182 ----- -0.444 0.330 0.521 RESID 140 (P): ----- 0.199 -0.187 -0.293 -0.414 ----- RESID 141 (L): -0.193 -0.251 0.408 0.578 -2.000 0.554 RESID 142 (V): 5.460 0.418 -0.728 -0.034 -0.458 0.830 RESID 143 (T): -2.843 0.258 -0.994 -0.602 0.303 0.426 RESID 144 (K): -0.990 0.263 -0.098 -0.071 -0.323 1.126 RESID 145 (M): 0.246 0.101 1.204 0.816 0.241 -0.100 RESID 146 (C): 0.977 0.116 0.692 -1.246 15.359 0.104 RESID 147 (H): 1.325 -0.122 -1.355 1.901 0.397 0.817 RESID 148 (I): 4.192 0.316 ----- 0.962 0.091 0.375 RESID 149 (G): 8.430 ----- -1.766 -0.854 ----- 0.626 RESID 150 (C): -2.031 -0.134 ----- -5.513 12.905 -0.184 RESID 151 (P): ----- -0.108 ----- -1.298 -0.600 ----- RESID 152 (D): 2.104 0.403 0.811 -3.227 1.228 -0.697 RESID 153 (I): 1.355 -0.057 ----- 4.803 -0.398 0.299 RESID 154 (P): ----- -0.056 -0.258 0.405 -1.225 ----- RESID 155 (S): -1.608 0.034 -0.384 0.034 0.085 -0.350 RESID 156 (L): 1.145 0.247 0.967 -0.704 -0.100 0.424 RESID 157 (G): -1.226 ----- 1.177 0.860 ----- 0.170 RESID 158 (L): -0.433 -0.001 -0.503 -3.068 -0.233 -0.082 RESID 159 (G): 3.634 ----- ----- -0.687 ----- 0.212 RESID 160 (P): ----- 0.006 0.997 -0.772 -0.294 ----- RESID 161 (Y): 1.987 0.251 ----- -1.975 -1.858 0.496 RESID 162 (V): ----- 0.796 ----- -3.142 6.228 ----- RESID 163 (S): -1.680 0.076 -0.406 -1.128 0.764 0.303 RESID 164 (I): -2.494 -0.374 ----- 0.765 1.002 -0.093 RESID 165 (A): -0.153 0.050 0.489 -0.190 0.594 0.020 RESID 166 (C): -1.419 -0.062 -2.740 -4.108 19.677 0.520 RESID 167 (C): -1.642 0.349 0.491 -3.043 15.345 0.293 RESID 168 (Q): -0.832 0.284 -0.431 0.419 3.952 0.500 RESID 169 (T): -1.402 0.199 -0.119 -0.420 -0.323 0.051 RESID 170 (S): -3.403 0.527 0.388 1.678 -0.297 0.263 RESID 171 (L): -2.230 -0.049 -1.065 0.506 -1.883 1.133 RESID 172 (C): -0.233 -0.091 -0.572 0.345 19.409 0.485 RESID 173 (N): 3.472 -0.099 -1.010 -1.490 -3.591 0.183 RESID 174 (H): -4.279 -0.289 -0.912 -2.464 -0.973 -0.568 DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 69 Average Difference: -0.570 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 81 Average Difference: -0.122 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.303 ppm Count: 65 Average Difference: 0.364 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 2.139 ppm Count: 74 Average Difference: 0.693 +/- 2.038 ppm DATA CS_STAT_INFO CB RMS: 5.664 ppm Count: 67 Average Difference: -2.023 +/- 5.330 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 69 Average Difference: -0.291 +/- 0.667 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 101 (I): N 123.543 123.543 116.777 6.766 RESID 101 (I): HA 4.608 4.608 4.929 -0.321 RESID 101 (I): C 172.659 172.659 173.921 -1.262 RESID 101 (I): CA 60.654 60.654 60.011 0.642 RESID 101 (I): CB 41.301 41.301 40.717 0.584 RESID 101 (I): H 8.681 8.681 7.561 1.120 RESID 102 (W): N 123.817 123.817 120.920 2.897 RESID 102 (W): HA 5.098 5.098 5.188 -0.090 RESID 102 (W): C 175.757 175.757 175.785 -0.028 RESID 102 (W): CA 55.779 55.779 55.777 0.002 RESID 102 (W): CB 30.206 30.206 30.345 -0.139 RESID 102 (W): H 8.008 8.008 8.496 -0.488 RESID 103 (C): N 116.424 116.424 119.153 -2.729 RESID 103 (C): HA 5.095 5.095 4.789 0.306 RESID 103 (C): C 175.070 175.070 173.135 1.935 RESID 103 (C): CA 52.011 52.011 57.318 -5.307 RESID 103 (C): CB 41.944 41.944 31.553 10.391 RESID 103 (C): H 8.481 8.481 8.845 -0.364 RESID 104 (H): N 123.159 123.159 118.761 4.398 RESID 104 (H): HA 4.596 4.596 5.263 -0.667 RESID 104 (H): C 176.075 176.075 175.397 0.678 RESID 104 (H): CA 58.733 58.733 55.489 3.244 RESID 104 (H): CB 30.984 30.984 29.917 1.067 RESID 104 (H): H 9.364 9.364 8.600 0.764 RESID 105 (Q): N 123.570 123.570 123.591 -0.021 RESID 105 (Q): HA 4.978 4.978 4.838 0.140 RESID 105 (Q): C 173.623 173.623 175.171 -1.548 RESID 105 (Q): CA 54.369 54.369 55.405 -1.036 RESID 105 (Q): CB 30.782 30.782 29.383 1.399 RESID 105 (Q): H 8.108 8.108 7.969 0.139 RESID 106 (C): N 118.604 118.604 119.626 -1.022 RESID 106 (C): HA 4.951 4.951 4.658 0.293 RESID 106 (C): C 171.120 171.120 176.612 -5.492 RESID 106 (C): CA 53.907 53.907 58.893 -4.986 RESID 106 (C): CB 40.639 40.639 29.763 10.876 RESID 106 (C): H 8.458 8.458 8.297 0.161 RESID 107 (T): N 113.541 113.541 117.076 -3.535 RESID 107 (T): HA 5.500 5.500 4.273 1.227 RESID 107 (T): C 173.592 173.592 174.232 -0.640 RESID 107 (T): CA 60.161 60.161 64.755 -4.594 RESID 107 (T): CB 71.879 71.879 69.446 2.433 RESID 107 (T): H 8.400 8.400 8.938 -0.538 RESID 108 (G): N 110.549 110.549 109.472 1.077 RESID 108 (G): C 171.694 171.694 172.475 -0.781 RESID 108 (G): CA 45.448 45.448 44.479 0.969 RESID 108 (G): H 8.817 8.817 7.595 1.222 RESID 109 (F): N 120.830 120.830 123.653 -2.823 RESID 109 (F): HA 5.124 5.124 4.608 0.516 RESID 109 (F): C 177.225 177.225 175.614 1.611 RESID 109 (F): CA 58.438 58.438 57.489 0.949 RESID 109 (F): CB 38.408 38.408 40.444 -2.037 RESID 109 (F): H 8.924 8.924 8.385 0.539 RESID 110 (G): N 113.069 113.069 111.803 1.266 RESID 110 (G): C 172.546 172.546 175.248 -2.702 RESID 110 (G): CA 45.708 45.708 46.045 -0.337 RESID 110 (G): H 9.442 9.442 8.392 1.050 RESID 111 (G): N 106.335 106.335 105.694 0.641 RESID 111 (G): C 171.664 171.664 174.913 -3.249 RESID 111 (G): CA 44.256 44.256 44.870 -0.613 RESID 111 (G): H 7.095 7.095 8.412 -1.317 RESID 112 (C): N 111.804 111.804 119.073 -7.269 RESID 112 (C): HA 4.756 4.756 4.351 0.405 RESID 112 (C): C 171.027 171.027 174.645 -3.618 RESID 112 (C): CA 56.123 56.123 59.185 -3.062 RESID 112 (C): CB 41.790 41.790 27.862 13.928 RESID 112 (C): H 8.477 8.477 8.234 0.243 RESID 113 (S): N 116.083 116.083 117.710 -1.627 RESID 113 (S): HA 4.603 4.603 4.230 0.373 RESID 113 (S): C 174.536 174.536 172.944 1.592 RESID 113 (S): CA 56.493 56.493 57.576 -1.083 RESID 113 (S): CB 65.160 65.160 64.606 0.554 RESID 113 (S): H 8.693 8.693 8.588 0.105 RESID 114 (H): N 126.668 126.668 122.734 3.934 RESID 114 (H): HA 4.568 4.568 4.592 -0.024 RESID 114 (H): C 172.515 172.515 173.964 -1.449 RESID 114 (H): CA 56.887 56.887 55.995 0.892 RESID 114 (H): CB 27.276 27.276 31.692 -4.416 RESID 114 (H): H 11.587 11.587 8.064 3.523 RESID 115 (G): N 119.128 119.128 113.100 6.028 RESID 115 (G): C 173.018 173.018 173.676 -0.658 RESID 115 (G): CA 46.457 46.457 45.938 0.519 RESID 115 (G): H 9.361 9.361 8.816 0.545 RESID 116 (S): N 118.656 118.656 119.380 -0.724 RESID 116 (S): HA 4.451 4.451 4.821 -0.370 RESID 116 (S): C 171.848 171.848 172.901 -1.053 RESID 116 (S): CA 57.256 57.256 56.646 0.610 RESID 116 (S): CB 64.697 64.697 67.041 -2.344 RESID 116 (S): H 8.151 8.151 8.827 -0.676 RESID 117 (R): N 124.682 124.682 119.901 4.781 RESID 117 (R): HA 2.954 2.954 3.032 -0.078 RESID 117 (R): C 176.671 176.671 175.557 1.114 RESID 117 (R): CA 56.755 56.755 55.130 1.625 RESID 117 (R): CB 30.117 30.117 29.295 0.822 RESID 117 (R): H 7.629 7.629 7.841 -0.212 RESID 118 (C): N 122.932 122.932 123.416 -0.484 RESID 118 (C): HA 4.874 4.874 4.317 0.557 RESID 118 (C): C 174.577 174.577 174.446 0.131 RESID 118 (C): CA 52.996 52.996 59.209 -6.213 RESID 118 (C): CB 39.297 39.297 27.966 11.331 RESID 118 (C): H 7.852 7.852 7.585 0.267 RESID 119 (L): N 120.027 120.027 122.153 -2.126 RESID 119 (L): HA 4.301 4.301 4.088 0.213 RESID 119 (L): C 178.394 178.394 177.603 0.791 RESID 119 (L): CA 55.216 55.216 54.731 0.485 RESID 119 (L): CB 41.691 41.691 42.534 -0.843 RESID 119 (L): H 7.980 7.980 8.255 -0.275 RESID 120 (R): N 120.159 120.159 122.237 -2.078 RESID 120 (R): HA 4.038 4.038 4.009 0.029 RESID 120 (R): C 175.624 175.624 176.228 -0.604 RESID 120 (R): CA 58.416 58.416 58.295 0.120 RESID 120 (R): CB 29.988 29.988 29.875 0.113 RESID 120 (R): H 8.523 8.523 8.415 0.108 RESID 121 (D): N 115.199 115.199 113.989 1.210 RESID 121 (D): HA 4.530 4.530 4.450 0.080 RESID 121 (D): C 175.593 175.593 176.534 -0.941 RESID 121 (D): CA 54.424 54.424 55.277 -0.853 RESID 121 (D): CB 40.034 40.034 40.077 -0.042 RESID 121 (D): H 8.252 8.252 8.163 0.089 RESID 122 (S): N 114.383 114.383 114.516 -0.133 RESID 122 (S): HA 4.124 4.124 4.262 -0.138 RESID 122 (S): C 173.264 173.264 174.274 -1.010 RESID 122 (S): CA 60.703 60.703 59.008 1.695 RESID 122 (S): CB 62.879 62.879 63.294 -0.415 RESID 122 (S): H 7.612 7.612 7.279 0.333 RESID 123 (T): N 111.852 111.852 124.903 -13.051 RESID 123 (T): HA 4.519 4.519 4.504 0.015 RESID 123 (T): C 173.356 173.356 173.220 0.136 RESID 123 (T): CA 61.888 61.888 61.304 0.584 RESID 123 (T): CB 70.830 70.830 69.476 1.354 RESID 123 (T): H 8.413 8.413 8.102 0.311 RESID 124 (H): N 120.615 120.615 117.680 2.935 RESID 124 (H): HA 5.156 5.156 4.941 0.215 RESID 124 (H): C 174.177 174.177 173.536 0.641 RESID 124 (H): CA 56.000 56.000 54.515 1.485 RESID 124 (H): CB 34.744 34.744 33.256 1.488 RESID 124 (H): H 8.630 8.630 7.521 1.109 RESID 125 (C): N 115.755 115.755 118.172 -2.417 RESID 125 (C): HA 5.716 5.716 5.321 0.395 RESID 125 (C): C 174.906 174.906 173.558 1.348 RESID 125 (C): CA 52.172 52.172 57.618 -5.446 RESID 125 (C): CB 36.484 36.484 29.798 6.686 RESID 125 (C): H 9.102 9.102 8.557 0.545 RESID 126 (V): N 121.353 121.353 119.967 1.386 RESID 126 (V): HA 5.199 5.199 5.024 0.175 RESID 126 (V): C 176.004 176.004 174.969 1.035 RESID 126 (V): CA 60.555 60.555 60.520 0.035 RESID 126 (V): CB 35.605 35.605 35.822 -0.217 RESID 126 (V): H 9.077 9.077 9.082 -0.005 RESID 127 (T): N 125.497 125.497 121.666 3.831 RESID 127 (T): HA 5.192 5.192 5.044 0.148 RESID 127 (T): C 173.510 173.510 173.660 -0.150 RESID 127 (T): CA 61.909 61.909 61.744 0.165 RESID 127 (T): CB 71.018 71.018 70.450 0.568 RESID 127 (T): H 9.031 9.031 8.748 0.283 RESID 128 (T): N 121.196 121.196 119.280 1.916 RESID 128 (T): HA 5.500 5.500 5.406 0.094 RESID 128 (T): C 172.228 172.228 173.228 -1.000 RESID 128 (T): CA 59.004 59.004 59.212 -0.208 RESID 128 (T): CB 70.306 70.306 70.600 -0.294 RESID 128 (T): H 9.625 9.625 8.470 1.155 RESID 129 (A): N 124.169 124.169 127.583 -3.414 RESID 129 (A): HA 5.500 5.500 5.399 0.101 RESID 129 (A): C 176.424 176.424 176.104 0.320 RESID 129 (A): CA 50.495 50.495 50.048 0.447 RESID 129 (A): CB 21.348 21.348 21.827 -0.479 RESID 129 (A): H 8.539 8.539 8.168 0.371 RESID 130 (T): N 116.687 116.687 114.363 2.324 RESID 130 (T): HA 4.890 4.890 4.780 0.110 RESID 130 (T): C 172.854 172.854 173.755 -0.901 RESID 130 (T): CA 60.678 60.678 60.946 -0.267 RESID 130 (T): CB 70.352 70.352 71.686 -1.334 RESID 130 (T): H 8.636 8.636 8.663 -0.027 RESID 131 (R): N 124.260 124.260 125.245 -0.985 RESID 131 (R): HA 4.650 4.650 4.959 -0.309 RESID 131 (R): C 175.603 175.603 174.957 0.646 RESID 131 (R): CA 55.458 55.458 55.688 -0.230 RESID 131 (R): CB 30.755 30.755 32.127 -1.372 RESID 131 (R): H 8.540 8.540 8.492 0.048 RESID 132 (V): N 121.349 121.349 118.618 2.731 RESID 132 (V): HA 4.232 4.232 4.322 -0.090 RESID 132 (V): C 175.727 175.727 175.063 0.664 RESID 132 (V): CA 61.835 61.835 61.113 0.722 RESID 132 (V): CB 32.636 32.636 33.656 -1.020 RESID 132 (V): H 8.430 8.430 8.289 0.141 RESID 133 (L): N 124.364 124.364 126.784 -2.420 RESID 133 (L): HA 4.452 4.452 4.541 -0.089 RESID 133 (L): C 176.753 176.753 176.002 0.751 RESID 133 (L): CA 54.748 54.748 56.069 -1.321 RESID 133 (L): CB 41.873 41.873 42.344 -0.471 RESID 133 (L): H 8.246 8.246 8.209 0.037 RESID 134 (S): N 114.791 114.791 119.911 -5.120 RESID 134 (S): HA 4.490 4.490 4.571 -0.081 RESID 134 (S): C 173.900 173.900 173.754 0.146 RESID 134 (S): CA 57.970 57.970 57.685 0.284 RESID 134 (S): CB 63.375 63.375 65.487 -2.112 RESID 134 (S): H 8.078 8.078 8.171 -0.093 RESID 135 (N): N 119.634 119.634 120.225 -0.591 RESID 135 (N): HA 4.777 4.777 4.621 0.156 RESID 135 (N): C 175.337 175.337 175.253 0.084 RESID 135 (N): CA 53.070 53.070 54.203 -1.133 RESID 135 (N): CB 38.346 38.346 38.591 -0.245 RESID 135 (N): H 8.287 8.287 8.688 -0.401 RESID 136 (T): N 112.097 112.097 113.062 -0.965 RESID 136 (T): HA 4.311 4.311 4.448 -0.137 RESID 136 (T): C 174.280 174.280 173.665 0.615 RESID 136 (T): CA 62.131 62.131 61.216 0.915 RESID 136 (T): CB 69.106 69.106 69.516 -0.410 RESID 136 (T): H 8.085 8.085 7.485 0.600 RESID 137 (E): N 120.207 120.207 123.433 -3.226 RESID 137 (E): HA 4.364 4.364 4.015 0.349 RESID 137 (E): C 175.296 175.296 175.693 -0.397 RESID 137 (E): CA 55.754 55.754 57.207 -1.453 RESID 137 (E): CB 29.189 29.189 28.902 0.286 RESID 137 (E): H 8.035 8.035 8.840 -0.805 RESID 138 (D): N 119.742 119.742 117.659 2.083 RESID 138 (D): HA 4.605 4.605 4.449 0.156 RESID 138 (D): C 174.978 174.978 176.692 -1.714 RESID 138 (D): CA 53.880 53.880 54.300 -0.420 RESID 138 (D): CB 40.235 40.235 40.852 -0.617 RESID 138 (D): H 8.097 8.097 8.408 -0.311 RESID 139 (L): N 121.008 121.008 118.042 2.966 RESID 139 (L): HA 4.777 4.777 4.443 0.334 RESID 139 (L): CA 52.011 52.011 53.278 -1.267 RESID 139 (L): CB 42.693 42.693 40.868 1.825 RESID 139 (L): H 8.021 8.021 7.465 0.556 RESID 140 (P): HA 4.634 4.634 4.367 0.267 RESID 140 (P): C 175.419 175.419 175.695 -0.276 RESID 140 (P): CA 62.063 62.063 62.096 -0.034 RESID 140 (P): CB 31.890 31.890 32.606 -0.716 RESID 141 (L): N 123.715 123.715 123.706 0.009 RESID 141 (L): HA 4.176 4.176 4.402 -0.226 RESID 141 (L): C 175.870 175.870 174.919 0.951 RESID 141 (L): CA 55.190 55.190 53.921 1.269 RESID 141 (L): CB 41.678 41.678 44.015 -2.337 RESID 141 (L): H 8.569 8.569 8.076 0.493 RESID 142 (V): N 131.573 131.573 125.418 6.155 RESID 142 (V): HA 5.150 5.150 4.753 0.397 RESID 142 (V): C 174.198 174.198 175.116 -0.918 RESID 142 (V): CA 60.583 60.583 60.857 -0.274 RESID 142 (V): CB 33.230 33.230 33.338 -0.108 RESID 142 (V): H 9.005 9.005 8.362 0.643 RESID 143 (T): N 121.430 121.430 124.017 -2.587 RESID 143 (T): HA 4.967 4.967 4.701 0.266 RESID 143 (T): C 172.546 172.546 173.719 -1.173 RESID 143 (T): CA 61.343 61.343 62.548 -1.205 RESID 143 (T): CB 69.917 69.917 69.604 0.313 RESID 143 (T): H 8.744 8.744 8.307 0.437 RESID 144 (K): N 126.310 126.310 127.157 -0.847 RESID 144 (K): HA 5.589 5.589 5.625 -0.036 RESID 144 (K): C 175.839 175.839 176.250 -0.411 RESID 144 (K): CA 54.667 54.667 54.970 -0.303 RESID 144 (K): CB 35.577 35.577 35.319 0.258 RESID 144 (K): H 9.397 9.397 8.152 1.245 RESID 145 (M): N 117.942 117.942 118.534 -0.592 RESID 145 (M): HA 5.058 5.058 4.953 0.105 RESID 145 (M): C 174.454 174.454 173.419 1.035 RESID 145 (M): CA 54.843 54.843 54.467 0.376 RESID 145 (M): CB 35.827 35.827 35.926 -0.099 RESID 145 (M): H 8.729 8.729 8.869 -0.140 RESID 146 (C): N 119.031 119.031 117.456 1.575 RESID 146 (C): HA 5.508 5.508 5.510 -0.002 RESID 146 (C): C 175.029 175.029 173.917 1.112 RESID 146 (C): CA 56.669 56.669 57.884 -1.215 RESID 146 (C): CB 46.298 46.298 30.884 15.414 RESID 146 (C): H 8.642 8.642 8.530 0.112 RESID 147 (H): N 120.858 120.858 120.057 0.801 RESID 147 (H): HA 4.643 4.643 4.781 -0.138 RESID 147 (H): C 173.223 173.223 174.230 -1.007 RESID 147 (H): CA 57.601 57.601 55.796 1.805 RESID 147 (H): CB 33.820 33.820 33.546 0.274 RESID 147 (H): H 9.423 9.423 8.869 0.554 RESID 148 (I): N 125.370 125.370 121.296 4.074 RESID 148 (I): HA 4.370 4.370 4.217 0.153 RESID 148 (I): CA 62.538 62.538 61.940 0.598 RESID 148 (I): CB 36.096 36.096 36.173 -0.077 RESID 148 (I): H 8.374 8.374 8.099 0.275 RESID 149 (G): N 118.093 118.093 110.696 7.397 RESID 149 (G): C 170.853 170.853 172.482 -1.629 RESID 149 (G): CA 43.541 43.541 45.883 -2.341 RESID 149 (G): H 8.367 8.367 7.748 0.619 RESID 150 (C): N 118.529 118.529 122.566 -4.037 RESID 150 (C): HA 4.818 4.818 5.026 -0.208 RESID 150 (C): CA 50.265 50.265 55.933 -5.668 RESID 150 (C): CB 38.752 38.752 27.781 10.971 RESID 150 (C): H 8.187 8.187 8.446 -0.259 RESID 151 (P): HA 4.344 4.344 4.422 -0.078 RESID 151 (P): CA 62.428 62.428 62.871 -0.443 RESID 151 (P): CB 31.672 31.672 30.598 1.075 RESID 152 (D): N 117.148 117.148 122.980 -5.832 RESID 152 (D): HA 4.640 4.640 4.277 0.363 RESID 152 (D): C 175.624 175.624 176.781 -1.157 RESID 152 (D): CA 51.410 51.410 55.925 -4.515 RESID 152 (D): CB 41.691 41.691 41.075 0.616 RESID 152 (D): H 7.668 7.668 8.264 -0.596 RESID 153 (I): N 119.719 119.719 116.657 3.062 RESID 153 (I): HA 3.913 3.913 3.938 -0.025 RESID 153 (I): CA 64.996 64.996 60.693 4.303 RESID 153 (I): CB 35.994 35.994 37.075 -1.081 RESID 153 (I): H 8.327 8.327 8.111 0.216 RESID 154 (P): HA 4.364 4.364 4.338 0.026 RESID 154 (P): C 178.333 178.333 178.165 0.168 RESID 154 (P): CA 65.003 65.003 64.412 0.591 RESID 154 (P): CB 30.777 30.777 31.808 -1.031 RESID 155 (S): N 112.667 112.667 114.241 -1.574 RESID 155 (S): HA 4.303 4.303 4.253 0.050 RESID 155 (S): C 175.450 175.450 175.751 -0.301 RESID 155 (S): CA 60.312 60.312 60.048 0.264 RESID 155 (S): CB 62.816 62.816 62.508 0.309 RESID 155 (S): H 7.883 7.883 8.145 -0.262 RESID 156 (L): N 120.903 120.903 119.836 1.067 RESID 156 (L): HA 4.305 4.305 4.013 0.292 RESID 156 (L): C 177.974 177.974 176.722 1.252 RESID 156 (L): CA 55.516 55.516 56.455 -0.939 RESID 156 (L): CB 42.080 42.080 42.141 -0.061 RESID 156 (L): H 7.770 7.770 7.342 0.428 RESID 157 (G): N 105.004 105.004 105.037 -0.033 RESID 157 (G): C 174.321 174.321 173.780 0.541 RESID 157 (G): CA 46.187 46.187 44.635 1.552 RESID 157 (G): H 7.666 7.666 7.623 0.043 RESID 158 (L): N 119.534 119.534 121.376 -1.842 RESID 158 (L): HA 4.532 4.532 4.040 0.492 RESID 158 (L): C 176.712 176.712 176.003 0.709 RESID 158 (L): CA 53.760 53.760 55.736 -1.976 RESID 158 (L): CB 42.761 42.761 39.851 2.910 RESID 158 (L): H 8.203 8.203 8.255 -0.052 RESID 159 (G): N 108.700 108.700 110.837 -2.137 RESID 159 (G): CA 44.416 44.416 45.303 -0.887 RESID 159 (G): H 8.055 8.055 8.337 -0.282 RESID 160 (P): HA 4.376 4.376 4.466 -0.090 RESID 160 (P): C 177.112 177.112 175.820 1.292 RESID 160 (P): CA 63.311 63.311 62.148 1.163 RESID 160 (P): CB 31.562 31.562 29.660 1.902 RESID 161 (Y): N 119.287 119.287 119.743 -0.456 RESID 161 (Y): HA 4.818 4.818 4.182 0.636 RESID 161 (Y): CA 56.419 56.419 57.908 -1.489 RESID 161 (Y): CB 36.961 36.961 37.187 -0.226 RESID 161 (Y): H 8.130 8.130 8.316 -0.186 RESID 162 (V): HA 4.733 4.733 4.093 0.640 RESID 162 (V): CA 60.346 60.346 62.755 -2.409 RESID 162 (V): CB 38.408 38.408 32.308 6.100 RESID 163 (S): N 119.428 119.428 122.703 -3.275 RESID 163 (S): HA 4.788 4.788 4.584 0.204 RESID 163 (S): C 173.141 173.141 173.213 -0.072 RESID 163 (S): CA 56.672 56.672 57.485 -0.813 RESID 163 (S): CB 64.650 64.650 65.004 -0.354 RESID 163 (S): H 8.641 8.641 8.016 0.625 RESID 164 (I): N 123.448 123.448 124.462 -1.014 RESID 164 (I): HA 4.746 4.746 4.197 0.549 RESID 164 (I): CA 60.629 60.629 58.883 1.746 RESID 164 (I): CB 41.311 41.311 36.183 5.128 RESID 164 (I): H 8.496 8.496 8.823 -0.327 RESID 165 (A): N 129.783 129.783 132.160 -2.377 RESID 165 (A): HA 4.870 4.870 4.523 0.347 RESID 165 (A): C 176.219 176.219 176.257 -0.038 RESID 165 (A): CA 50.780 50.780 51.137 -0.357 RESID 165 (A): CB 21.348 21.348 18.768 2.580 RESID 165 (A): H 8.941 8.941 8.748 0.193 RESID 166 (C): N 119.842 119.842 122.598 -2.756 RESID 166 (C): HA 5.552 5.552 5.459 0.093 RESID 166 (C): C 172.289 172.289 175.347 -3.058 RESID 166 (C): CA 53.119 53.119 57.755 -4.636 RESID 166 (C): CB 48.826 48.826 28.300 20.526 RESID 166 (C): H 9.049 9.049 8.355 0.694 RESID 167 (C): N 118.569 118.569 122.750 -4.181 RESID 167 (C): HA 5.236 5.236 4.863 0.373 RESID 167 (C): C 173.562 173.562 173.686 -0.124 RESID 167 (C): CA 55.141 55.141 57.536 -2.395 RESID 167 (C): CB 45.463 45.463 30.863 14.600 RESID 167 (C): H 9.297 9.297 9.013 0.284 RESID 168 (Q): N 118.916 118.916 120.966 -2.050 RESID 168 (Q): HA 4.830 4.830 4.714 0.116 RESID 168 (Q): C 174.362 174.362 175.432 -1.070 RESID 168 (Q): CA 55.985 55.985 54.883 1.102 RESID 168 (Q): CB 31.688 31.688 27.288 4.400 RESID 168 (Q): H 9.105 9.105 8.656 0.449 RESID 169 (T): N 110.926 110.926 111.211 -0.285 RESID 169 (T): HA 4.813 4.813 4.523 0.290 RESID 169 (T): C 173.859 173.859 173.657 0.202 RESID 169 (T): CA 60.038 60.038 60.276 -0.239 RESID 169 (T): CB 71.377 71.377 71.770 -0.393 RESID 169 (T): H 7.540 7.540 7.442 0.098 RESID 170 (S): N 117.386 117.386 120.615 -3.229 RESID 170 (S): HA 4.850 4.850 4.257 0.593 RESID 170 (S): C 175.757 175.757 175.357 0.400 RESID 170 (S): CA 60.987 60.987 58.874 2.113 RESID 170 (S): CB 63.104 63.104 63.528 -0.424 RESID 170 (S): H 8.814 8.814 8.565 0.249 RESID 171 (L): N 116.724 116.724 120.741 -4.017 RESID 171 (L): HA 3.660 3.660 3.724 -0.064 RESID 171 (L): C 176.055 176.055 176.878 -0.823 RESID 171 (L): CA 56.025 56.025 55.566 0.459 RESID 171 (L): CB 37.288 37.288 38.969 -1.681 RESID 171 (L): H 9.570 9.570 8.407 1.163 RESID 172 (C): N 113.842 113.842 113.038 0.804 RESID 172 (C): HA 4.614 4.614 4.701 -0.087 RESID 172 (C): C 174.424 174.424 174.902 -0.478 RESID 172 (C): CA 57.810 57.810 57.668 0.142 RESID 172 (C): CB 45.571 45.571 26.130 19.441 RESID 172 (C): H 8.221 8.221 7.805 0.416 RESID 173 (N): N 121.019 121.019 117.565 3.454 RESID 173 (N): HA 4.757 4.757 4.924 -0.167 RESID 173 (N): C 174.239 174.239 175.906 -1.667 RESID 173 (N): CA 51.765 51.765 53.560 -1.795 RESID 173 (N): CB 35.401 35.401 38.896 -3.495 RESID 173 (N): H 8.458 8.458 8.144 0.314 RESID 174 (H): N 115.973 115.973 118.902 -2.929 RESID 174 (H): HA 4.312 4.312 4.689 -0.377 RESID 174 (H): C 173.213 173.213 174.467 -1.254 RESID 174 (H): CA 53.844 53.844 55.820 -1.976 RESID 174 (H): CB 29.110 29.110 30.674 -1.564 RESID 174 (H): H 7.170 7.170 7.741 -0.571 N HA C CA CB H RESID 102 (W): 2.897 -0.090 -0.028 0.002 -0.139 -0.488 RESID 103 (C): -2.729 0.306 1.935 -5.307 10.391 -0.364 RESID 104 (H): 4.398 -0.667 0.678 3.244 1.067 0.764 RESID 105 (Q): -0.021 0.140 -1.548 -1.036 1.399 0.139 RESID 106 (C): -1.022 0.293 -5.492 -4.986 10.876 0.161 RESID 107 (T): -3.535 1.227 -0.640 -4.594 2.433 -0.538 RESID 108 (G): 1.077 ----- -0.781 0.969 ----- 1.222 RESID 109 (F): -2.823 0.516 1.611 0.949 -2.037 0.539 RESID 110 (G): 1.266 ----- -2.702 -0.337 ----- 1.050 RESID 111 (G): 0.641 ----- -3.249 -0.613 ----- -1.317 RESID 112 (C): -7.269 0.405 -3.618 -3.062 13.928 0.243 RESID 113 (S): -1.627 0.373 1.592 -1.083 0.554 0.105 RESID 114 (H): 3.934 -0.024 -1.449 0.892 -4.416 3.523 RESID 115 (G): 6.028 ----- -0.658 0.519 ----- 0.545 RESID 116 (S): -0.724 -0.370 -1.053 0.610 -2.344 -0.676 RESID 117 (R): 4.781 -0.078 1.114 1.625 0.822 -0.212 RESID 118 (C): -0.484 0.557 0.131 -6.213 11.331 0.267 RESID 119 (L): -2.126 0.213 0.791 0.485 -0.843 -0.275 RESID 120 (R): -2.078 0.029 -0.604 0.120 0.113 0.108 RESID 121 (D): 1.210 0.080 -0.941 -0.853 -0.042 0.089 RESID 122 (S): -0.133 -0.138 -1.010 1.695 -0.415 0.333 RESID 123 (T): -13.051 0.015 0.136 0.584 1.354 0.311 RESID 124 (H): 2.935 0.215 0.641 1.485 1.488 1.109 RESID 125 (C): -2.417 0.395 1.348 -5.446 6.686 0.545 RESID 126 (V): 1.386 0.175 1.035 0.035 -0.217 -0.005 RESID 127 (T): 3.831 0.148 -0.150 0.165 0.568 0.283 RESID 128 (T): 1.916 0.094 -1.000 -0.208 -0.294 1.155 RESID 129 (A): -3.414 0.101 0.320 0.447 -0.479 0.371 RESID 130 (T): 2.324 0.110 -0.901 -0.267 -1.334 -0.027 RESID 131 (R): -0.985 -0.309 0.646 -0.230 -1.372 0.048 RESID 132 (V): 2.731 -0.090 0.664 0.722 -1.020 0.141 RESID 133 (L): -2.420 -0.089 0.751 -1.321 -0.471 0.037 RESID 134 (S): -5.120 -0.081 0.146 0.284 -2.112 -0.093 RESID 135 (N): -0.591 0.156 0.084 -1.133 -0.245 -0.401 RESID 136 (T): -0.965 -0.137 0.615 0.915 -0.410 0.600 RESID 137 (E): -3.226 0.349 -0.397 -1.453 0.286 -0.805 RESID 138 (D): 2.083 0.156 -1.714 -0.420 -0.617 -0.311 RESID 139 (L): 2.966 0.334 ----- -1.267 1.825 0.556 RESID 140 (P): ----- 0.267 -0.276 -0.034 -0.716 ----- RESID 141 (L): 0.009 -0.226 0.951 1.269 -2.337 0.493 RESID 142 (V): 6.155 0.397 -0.918 -0.274 -0.108 0.643 RESID 143 (T): -2.587 0.266 -1.173 -1.205 0.313 0.437 RESID 144 (K): -0.847 -0.036 -0.411 -0.303 0.258 1.245 RESID 145 (M): -0.592 0.105 1.035 0.376 -0.099 -0.140 RESID 146 (C): 1.575 -0.002 1.112 -1.215 15.414 0.112 RESID 147 (H): 0.801 -0.138 -1.007 1.805 0.274 0.554 RESID 148 (I): 4.074 0.153 ----- 0.598 -0.077 0.275 RESID 149 (G): 7.397 ----- -1.629 -2.341 ----- 0.619 RESID 150 (C): -4.037 -0.208 ----- -5.668 10.971 -0.259 RESID 151 (P): ----- -0.078 ----- -0.443 1.075 ----- RESID 152 (D): -5.832 0.363 -1.157 -4.515 0.616 -0.596 RESID 153 (I): 3.062 -0.025 ----- 4.303 -1.081 0.216 RESID 154 (P): ----- 0.026 0.168 0.591 -1.031 ----- RESID 155 (S): -1.574 0.050 -0.301 0.264 0.309 -0.262 RESID 156 (L): 1.067 0.292 1.252 -0.939 -0.061 0.428 RESID 157 (G): -0.033 ----- 0.541 1.552 ----- 0.043 RESID 158 (L): -1.842 0.492 0.709 -1.976 2.910 -0.052 RESID 159 (G): -2.137 ----- ----- -0.887 ----- -0.282 RESID 160 (P): ----- -0.090 1.292 1.163 1.902 ----- RESID 161 (Y): -0.456 0.636 ----- -1.489 -0.226 -0.186 RESID 162 (V): ----- 0.640 ----- -2.409 6.100 ----- RESID 163 (S): -3.275 0.204 -0.072 -0.813 -0.354 0.625 RESID 164 (I): -1.014 0.549 ----- 1.746 5.128 -0.327 RESID 165 (A): -2.377 0.347 -0.038 -0.357 2.580 0.193 RESID 166 (C): -2.756 0.093 -3.058 -4.636 20.526 0.694 RESID 167 (C): -4.181 0.373 -0.124 -2.395 14.600 0.284 RESID 168 (Q): -2.050 0.116 -1.070 1.102 4.400 0.449 RESID 169 (T): -0.285 0.290 0.202 -0.239 -0.393 0.098 RESID 170 (S): -3.229 0.593 0.400 2.113 -0.424 0.249 RESID 171 (L): -4.017 -0.064 -0.823 0.459 -1.681 1.163 RESID 172 (C): 0.804 -0.087 -0.478 0.142 19.441 0.416 RESID 173 (N): 3.454 -0.167 -1.667 -1.795 -3.495 0.314 RESID 174 (H): -2.929 -0.377 -1.254 -1.976 -1.564 -0.571 DATA CS_STAT_INFO N RMS: 3.448 ppm Count: 69 Average Difference: 0.308 +/- 3.459 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 81 Average Difference: -0.107 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.383 ppm Count: 65 Average Difference: 0.350 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 2.123 ppm Count: 74 Average Difference: 0.566 +/- 2.061 ppm DATA CS_STAT_INFO CB RMS: 5.667 ppm Count: 67 Average Difference: -2.091 +/- 5.307 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 69 Average Difference: -0.242 +/- 0.651 ppm