For BMRB entry 19126: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 121.190 -0.947 RESID 216 (L): HA 3.923 3.923 4.578 -0.655 RESID 216 (L): CA 55.258 55.258 54.863 0.395 RESID 216 (L): CB 42.751 42.751 42.035 0.716 RESID 216 (L): H 8.374 8.374 7.970 0.404 RESID 217 (E): N 123.161 123.161 120.596 2.565 RESID 217 (E): C 173.165 173.165 178.406 -5.241 RESID 217 (E): CA 57.383 57.383 57.854 -0.471 RESID 217 (E): CB 29.126 29.126 30.135 -1.009 RESID 217 (E): H 8.803 8.803 8.564 0.239 RESID 218 (R): N 118.419 118.419 118.818 -0.399 RESID 218 (R): HA 4.291 4.291 4.225 0.066 RESID 218 (R): CA 55.929 55.929 58.006 -2.077 RESID 218 (R): CB 32.620 32.620 29.970 2.650 RESID 218 (R): H 8.145 8.145 8.385 -0.240 RESID 219 (Q): N 118.780 118.780 115.938 2.842 RESID 219 (Q): HA 4.151 4.151 4.398 -0.247 RESID 219 (Q): CA 56.285 56.285 55.963 0.322 RESID 219 (Q): CB 28.855 28.855 28.711 0.144 RESID 219 (Q): H 7.933 7.933 8.214 -0.281 RESID 220 (L): N 117.836 117.836 120.740 -2.904 RESID 220 (L): HA 4.197 4.197 4.343 -0.146 RESID 220 (L): C 179.480 179.480 178.206 1.274 RESID 220 (L): CA 57.022 57.022 56.520 0.502 RESID 220 (L): CB 42.191 42.191 42.588 -0.397 RESID 220 (L): H 7.679 7.679 7.871 -0.192 RESID 221 (G): N 109.373 109.373 107.452 1.921 RESID 221 (G): CA 45.891 45.891 47.525 -1.634 RESID 221 (G): H 8.238 8.238 8.247 -0.009 RESID 222 (Y): N 120.085 120.085 121.589 -1.504 RESID 222 (Y): HA 4.620 4.620 4.190 0.430 RESID 222 (Y): CA 56.143 56.143 61.710 -5.567 RESID 222 (Y): CB 40.049 40.049 38.509 1.540 RESID 222 (Y): H 8.044 8.044 8.074 -0.030 RESID 223 (Y): N 119.228 119.228 119.192 0.036 RESID 223 (Y): HA 4.546 4.546 4.340 0.206 RESID 223 (Y): CA 56.038 56.038 60.533 -4.495 RESID 223 (Y): CB 38.632 38.632 38.367 0.265 RESID 223 (Y): H 8.289 8.289 8.027 0.262 RESID 224 (L): N 117.438 117.438 119.949 -2.511 RESID 224 (L): HA 4.149 4.149 3.904 0.245 RESID 224 (L): CA 56.911 56.911 57.421 -0.510 RESID 224 (L): H 7.549 7.549 7.483 0.066 RESID 225 (I): N 118.348 118.348 120.055 -1.707 RESID 225 (I): HA 4.285 4.285 3.372 0.913 RESID 225 (I): CA 62.342 62.342 65.622 -3.280 RESID 225 (I): CB 39.470 39.470 37.712 1.758 RESID 225 (I): H 8.042 8.042 7.797 0.245 RESID 226 (Q): N 123.870 123.870 117.305 6.565 RESID 226 (Q): HA 4.250 4.250 3.996 0.254 RESID 226 (Q): CA 55.817 55.817 57.968 -2.151 RESID 226 (Q): CB 29.373 29.373 28.952 0.421 RESID 226 (Q): H 8.251 8.251 7.407 0.844 RESID 227 (L): N 121.283 121.283 118.950 2.333 RESID 227 (L): CA 58.371 58.371 55.907 2.464 RESID 227 (L): CB 41.960 41.960 42.497 -0.537 RESID 227 (L): H 7.984 7.984 7.411 0.573 RESID 228 (Y): N 116.139 116.139 117.923 -1.784 RESID 228 (Y): HA 4.084 4.084 4.141 -0.057 RESID 228 (Y): CA 60.877 60.877 59.762 1.115 RESID 228 (Y): CB 38.764 38.764 37.860 0.904 RESID 228 (Y): H 8.030 8.030 7.495 0.535 RESID 229 (I): N 118.591 118.591 120.374 -1.783 RESID 229 (I): HA 3.863 3.863 3.783 0.080 RESID 229 (I): H 8.001 8.001 7.547 0.454 RESID 230 (P): CA 63.656 63.656 65.958 -2.302 RESID 230 (P): CB 36.362 36.362 31.095 5.267 RESID 231 (S): N 115.673 115.673 114.282 1.391 RESID 231 (S): HA 4.510 4.510 4.234 0.276 RESID 231 (S): C 174.979 174.979 176.351 -1.372 RESID 231 (S): CA 58.951 58.951 61.579 -2.628 RESID 231 (S): CB 63.832 63.832 62.547 1.285 RESID 231 (S): H 8.375 8.375 7.566 0.809 RESID 232 (L): N 120.503 120.503 120.948 -0.445 RESID 232 (L): HA 4.341 4.341 4.067 0.274 RESID 232 (L): CA 56.563 56.563 56.653 -0.090 RESID 232 (L): H 8.006 8.006 8.040 -0.034 RESID 233 (L): N 122.005 122.005 122.037 -0.032 RESID 233 (L): HA 4.252 4.252 4.252 -0.000 RESID 233 (L): H 7.952 7.952 7.622 0.330 RESID 234 (I): N 120.294 120.294 118.453 1.841 RESID 234 (I): CA 63.411 63.411 65.131 -1.720 RESID 234 (I): CB 39.027 39.027 37.537 1.490 RESID 234 (I): H 7.754 7.754 7.955 -0.201 RESID 235 (V): N 118.367 118.367 119.590 -1.223 RESID 235 (V): HA 3.963 3.963 3.567 0.396 RESID 235 (V): CA 63.399 63.399 65.798 -2.399 RESID 235 (V): CB 32.095 32.095 31.078 1.017 RESID 235 (V): H 7.683 7.683 7.248 0.435 RESID 236 (I): N 117.354 117.354 118.869 -1.515 RESID 236 (I): HA 4.094 4.094 3.703 0.391 RESID 236 (I): C 177.696 177.696 178.042 -0.346 RESID 236 (I): CA 62.908 62.908 64.347 -1.439 RESID 236 (I): CB 38.860 38.860 37.297 1.563 RESID 236 (I): H 7.814 7.814 7.280 0.534 RESID 237 (L): N 120.129 120.129 119.513 0.616 RESID 237 (L): HA 4.251 4.251 4.047 0.204 RESID 237 (L): CA 57.993 57.993 57.443 0.550 RESID 237 (L): CB 39.423 39.423 41.752 -2.329 RESID 237 (L): H 8.360 8.360 7.844 0.516 RESID 238 (S): N 115.737 115.737 115.765 -0.028 RESID 238 (S): HA 4.279 4.279 4.200 0.079 RESID 238 (S): CA 58.655 58.655 62.985 -4.330 RESID 238 (S): CB 64.044 64.044 62.945 1.099 RESID 238 (S): H 8.142 8.142 7.573 0.569 RESID 239 (W): N 118.826 118.826 120.727 -1.901 RESID 239 (W): HA 4.167 4.167 4.652 -0.485 RESID 239 (W): CA 57.868 57.868 59.947 -2.079 RESID 239 (W): CB 28.689 28.689 29.428 -0.739 RESID 239 (W): H 8.465 8.465 7.763 0.702 RESID 240 (I): N 118.365 118.365 116.875 1.490 RESID 240 (I): CA 62.055 62.055 63.839 -1.784 RESID 240 (I): H 8.257 8.257 7.690 0.567 RESID 241 (S): N 116.826 116.826 114.486 2.340 RESID 241 (S): HA 4.054 4.054 4.845 -0.791 RESID 241 (S): CA 58.995 58.995 59.362 -0.367 RESID 241 (S): CB 64.081 64.081 63.832 0.249 RESID 241 (S): H 8.153 8.153 8.177 -0.024 RESID 242 (F): N 120.150 120.150 124.269 -4.119 RESID 242 (F): HA 4.401 4.401 4.393 0.008 RESID 242 (F): CA 56.617 56.617 59.889 -3.272 RESID 242 (F): CB 39.561 39.561 39.392 0.169 RESID 242 (F): H 8.232 8.232 7.755 0.477 RESID 243 (W): N 118.748 118.748 118.557 0.191 RESID 243 (W): HA 4.216 4.216 4.234 -0.018 RESID 243 (W): CA 58.283 58.283 59.214 -0.930 RESID 243 (W): CB 28.817 28.817 28.012 0.805 RESID 243 (W): H 8.047 8.047 8.026 0.021 RESID 244 (I): N 120.549 120.549 117.867 2.682 RESID 244 (I): HA 4.660 4.660 3.756 0.904 RESID 244 (I): CA 60.804 60.804 60.901 -0.097 RESID 244 (I): CB 38.530 38.530 39.083 -0.553 RESID 244 (I): H 8.237 8.237 7.042 1.195 RESID 245 (N): N 118.750 118.750 119.499 -0.749 RESID 245 (N): HA 4.633 4.633 4.550 0.083 RESID 245 (N): CA 53.779 53.779 55.032 -1.253 RESID 245 (N): CB 38.899 38.899 38.021 0.878 RESID 245 (N): H 8.143 8.143 8.224 -0.081 RESID 246 (L): N 119.950 119.950 120.011 -0.061 RESID 246 (L): HA 4.092 4.092 3.352 0.740 RESID 246 (L): CA 55.999 55.999 57.087 -1.088 RESID 246 (L): CB 43.200 43.200 41.571 1.629 RESID 246 (L): H 8.134 8.134 7.150 0.984 RESID 247 (D): N 117.584 117.584 113.735 3.849 RESID 247 (D): CA 55.299 55.299 54.866 0.433 RESID 247 (D): CB 38.271 38.271 42.139 -3.868 RESID 247 (D): H 8.102 8.102 7.276 0.826 RESID 248 (A): N 121.083 121.083 122.583 -1.500 RESID 248 (A): HA 4.063 4.063 4.080 -0.017 RESID 248 (A): CA 54.203 54.203 54.137 0.066 RESID 248 (A): CB 18.730 18.730 19.269 -0.539 RESID 248 (A): H 8.058 8.058 7.598 0.460 RESID 249 (A): N 120.786 120.786 117.349 3.437 RESID 249 (A): HA 4.219 4.219 4.664 -0.445 RESID 249 (A): CA 53.359 53.359 50.909 2.450 RESID 249 (A): CB 19.179 19.179 19.140 0.039 RESID 249 (A): H 7.819 7.819 7.422 0.397 RESID 250 (P): CA 63.103 63.103 64.658 -1.555 RESID 251 (A): N 121.017 121.017 121.932 -0.915 RESID 251 (A): HA 4.194 4.194 4.102 0.092 RESID 251 (A): CA 54.327 54.327 54.772 -0.445 RESID 251 (A): CB 19.300 19.300 18.317 0.983 RESID 251 (A): H 8.053 8.053 8.412 -0.359 RESID 252 (R): N 119.180 119.180 116.516 2.664 RESID 252 (R): HA 4.289 4.289 4.216 0.073 RESID 252 (R): CA 56.507 56.507 58.718 -2.211 RESID 252 (R): CB 39.423 39.423 30.285 9.138 RESID 252 (R): H 8.102 8.102 7.603 0.499 RESID 253 (V): N 118.180 118.180 119.996 -1.816 RESID 253 (V): CA 63.356 63.356 65.679 -2.323 RESID 253 (V): CB 31.977 31.977 31.785 0.192 RESID 253 (V): H 7.680 7.680 7.881 -0.201 RESID 254 (G): N 107.662 107.662 107.770 -0.108 RESID 254 (G): CA 46.533 46.533 47.004 -0.471 RESID 254 (G): H 8.310 8.310 8.747 -0.437 RESID 255 (L): N 121.288 121.288 121.192 0.096 RESID 255 (L): HA 4.370 4.370 4.224 0.146 RESID 255 (L): CA 57.285 57.285 56.962 0.322 RESID 255 (L): CB 42.635 42.635 42.049 0.586 RESID 255 (L): H 7.951 7.951 7.493 0.458 RESID 256 (G): N 109.115 109.115 106.750 2.365 RESID 256 (G): CA 45.803 45.803 46.842 -1.039 RESID 256 (G): H 8.252 8.252 7.689 0.563 RESID 257 (I): N 120.637 120.637 120.381 0.256 RESID 257 (I): HA 4.660 4.660 3.889 0.771 RESID 257 (I): CA 65.238 65.238 63.717 1.521 RESID 257 (I): CB 41.815 41.815 38.248 3.567 RESID 257 (I): H 8.227 8.227 7.583 0.644 RESID 258 (T): N 113.902 113.902 115.102 -1.200 RESID 258 (T): HA 4.664 4.664 4.278 0.386 RESID 258 (T): CA 66.103 66.103 65.801 0.302 RESID 258 (T): CB 71.769 71.769 68.676 3.093 RESID 258 (T): H 8.256 8.256 7.590 0.666 RESID 259 (T): N 118.720 118.720 118.755 -0.035 RESID 259 (T): HA 4.254 4.254 4.265 -0.011 RESID 259 (T): CB 70.305 70.305 68.363 1.942 RESID 259 (T): H 8.073 8.073 7.565 0.508 RESID 260 (V): N 117.858 117.858 121.767 -3.909 RESID 260 (V): HA 3.985 3.985 3.798 0.187 RESID 260 (V): CA 64.241 64.241 66.109 -1.868 RESID 260 (V): CB 32.207 32.207 31.466 0.741 RESID 260 (V): H 7.902 7.902 7.537 0.365 RESID 261 (L): N 120.433 120.433 119.064 1.369 RESID 261 (L): HA 3.947 3.947 4.188 -0.241 RESID 261 (L): CA 55.959 55.959 57.624 -1.665 RESID 261 (L): CB 39.500 39.500 41.083 -1.583 RESID 261 (L): H 8.307 8.307 7.596 0.711 RESID 262 (T): N 115.717 115.717 115.557 0.160 RESID 262 (T): HA 4.705 4.705 4.199 0.506 RESID 262 (T): CA 61.896 61.896 66.647 -4.751 RESID 262 (T): CB 69.819 69.819 68.926 0.893 RESID 262 (T): H 8.175 8.175 7.641 0.534 RESID 263 (L): N 121.864 121.864 119.210 2.654 RESID 263 (L): HA 3.970 3.970 4.455 -0.485 RESID 263 (L): CA 57.388 57.388 57.806 -0.418 RESID 263 (L): CB 41.854 41.854 41.340 0.514 RESID 263 (L): H 7.925 7.925 7.502 0.423 RESID 264 (T): N 109.105 109.105 115.987 -6.882 RESID 264 (T): HA 4.193 4.193 4.216 -0.023 RESID 264 (T): C 178.684 178.684 176.299 2.385 RESID 264 (T): CA 64.380 64.380 66.813 -2.433 RESID 264 (T): CB 68.879 68.879 68.899 -0.020 RESID 264 (T): H 7.919 7.919 7.701 0.218 RESID 265 (T): N 112.907 112.907 117.236 -4.329 RESID 265 (T): HA 4.366 4.366 4.166 0.200 RESID 265 (T): C 175.959 175.959 175.793 0.166 RESID 265 (T): CA 63.362 63.362 65.680 -2.318 RESID 265 (T): CB 69.856 69.856 68.787 1.069 RESID 265 (T): H 7.782 7.782 7.666 0.116 RESID 266 (Q): N 120.675 120.675 119.628 1.047 RESID 266 (Q): HA 4.383 4.383 4.287 0.096 RESID 266 (Q): C 175.667 175.667 177.420 -1.753 RESID 266 (Q): CA 56.451 56.451 57.949 -1.498 RESID 266 (Q): CB 29.312 29.312 28.990 0.322 RESID 266 (Q): H 8.018 8.018 7.796 0.222 RESID 267 (S): N 115.321 115.321 116.291 -0.970 RESID 267 (S): HA 4.649 4.649 4.273 0.376 RESID 267 (S): C 176.659 176.659 175.791 0.868 RESID 267 (S): CA 59.069 59.069 60.605 -1.536 RESID 267 (S): CB 63.864 63.864 62.927 0.937 RESID 267 (S): H 8.063 8.063 7.840 0.223 RESID 268 (S): N 116.990 116.990 113.562 3.428 RESID 268 (S): HA 4.446 4.446 4.381 0.065 RESID 268 (S): C 175.005 175.005 175.716 -0.711 RESID 268 (S): CA 58.974 58.974 58.677 0.297 RESID 268 (S): CB 63.923 63.923 63.190 0.733 RESID 268 (S): H 8.205 8.205 7.690 0.515 RESID 269 (G): N 110.471 110.471 109.102 1.369 RESID 269 (G): C 175.374 175.374 176.221 -0.847 RESID 269 (G): CA 45.788 45.788 45.974 -0.186 RESID 269 (G): H 8.371 8.371 8.051 0.320 RESID 270 (S): N 115.418 115.418 115.353 0.065 RESID 270 (S): HA 4.478 4.478 4.303 0.175 RESID 270 (S): C 174.433 174.433 174.949 -0.516 RESID 270 (S): CA 58.744 58.744 59.348 -0.604 RESID 270 (S): CB 63.977 63.977 63.159 0.818 RESID 270 (S): H 8.065 8.065 7.790 0.275 RESID 271 (R): N 121.822 121.822 118.390 3.432 RESID 271 (R): HA 4.328 4.328 4.430 -0.102 RESID 271 (R): C 174.588 174.588 176.088 -1.500 RESID 271 (R): CA 56.370 56.370 55.473 0.897 RESID 271 (R): CB 30.795 30.795 28.826 1.968 RESID 271 (R): H 8.225 8.225 8.008 0.217 RESID 272 (A): N 123.488 123.488 122.061 1.427 RESID 272 (A): HA 4.340 4.340 4.254 0.086 RESID 272 (A): C 175.948 175.948 178.327 -2.379 RESID 272 (A): CA 52.559 52.559 53.215 -0.656 RESID 272 (A): CB 19.420 19.420 18.969 0.451 RESID 272 (A): H 8.088 8.088 7.704 0.384 RESID 273 (S): N 113.942 113.942 115.437 -1.495 RESID 273 (S): HA 4.348 4.348 4.223 0.125 RESID 273 (S): C 176.784 176.784 174.646 2.138 RESID 273 (S): CA 57.889 57.889 61.449 -3.560 RESID 273 (S): CB 64.373 64.373 63.704 0.669 RESID 273 (S): H 7.910 7.910 8.012 -0.102 RESID 274 (L): N 122.723 122.723 112.238 10.485 RESID 274 (L): HA 4.507 4.507 4.839 -0.332 RESID 274 (L): C 173.635 173.635 173.870 -0.235 RESID 274 (L): CA 53.384 53.384 52.753 0.631 RESID 274 (L): CB 42.149 42.149 42.507 -0.358 RESID 274 (L): H 8.050 8.050 7.644 0.406 RESID 275 (P): CA 63.566 63.566 63.356 0.210 RESID 276 (K): N 117.423 117.423 122.160 -4.737 RESID 276 (K): HA 4.263 4.263 4.438 -0.175 RESID 276 (K): CA 56.564 56.564 56.921 -0.357 RESID 276 (K): H 8.326 8.326 8.567 -0.241 RESID 277 (V): N 118.112 118.112 120.390 -2.278 RESID 277 (V): HA 3.918 3.918 3.799 0.119 RESID 277 (V): CA 63.931 63.931 66.602 -2.671 RESID 277 (V): CB 32.102 32.102 32.059 0.044 RESID 277 (V): H 7.885 7.885 8.284 -0.399 RESID 278 (S): N 117.266 117.266 114.973 2.293 RESID 278 (S): HA 4.420 4.420 4.296 0.124 RESID 278 (S): CA 58.903 58.903 60.423 -1.520 RESID 278 (S): CB 64.078 64.078 62.980 1.098 RESID 278 (S): H 8.318 8.318 8.349 -0.031 RESID 279 (Y): N 118.921 118.921 123.453 -4.532 RESID 279 (Y): HA 3.959 3.959 4.167 -0.208 RESID 279 (Y): CA 58.518 58.518 61.948 -3.430 RESID 279 (Y): H 8.199 8.199 7.793 0.406 RESID 280 (V): N 116.581 116.581 118.471 -1.890 RESID 280 (V): HA 3.965 3.965 3.490 0.475 RESID 280 (V): CA 63.184 63.184 65.532 -2.348 RESID 280 (V): H 7.809 7.809 7.645 0.164 RESID 281 (K): N 119.781 119.781 119.223 0.558 RESID 281 (K): HA 4.312 4.312 3.965 0.347 RESID 281 (K): CA 57.374 57.374 59.175 -1.801 RESID 281 (K): CB 32.374 32.374 32.324 0.050 RESID 281 (K): H 7.798 7.798 7.487 0.311 RESID 282 (A): N 121.141 121.141 121.049 0.092 RESID 282 (A): HA 4.385 4.385 4.256 0.129 RESID 282 (A): C 174.646 174.646 179.093 -4.447 RESID 282 (A): CA 55.361 55.361 54.643 0.718 RESID 282 (A): CB 19.618 19.618 18.678 0.940 RESID 282 (A): H 7.768 7.768 7.807 -0.039 RESID 283 (I): N 120.094 120.094 118.417 1.677 RESID 283 (I): HA 4.027 4.027 3.977 0.050 RESID 283 (I): CA 62.476 62.476 64.079 -1.603 RESID 283 (I): CB 39.350 39.350 36.946 2.404 RESID 283 (I): H 8.121 8.121 7.170 0.951 RESID 284 (D): N 118.609 118.609 119.348 -0.739 RESID 284 (D): CA 53.754 53.754 56.816 -3.062 RESID 284 (D): CB 39.408 39.408 41.154 -1.746 RESID 284 (D): H 8.241 8.241 7.731 0.510 RESID 285 (I): N 120.285 120.285 118.182 2.103 RESID 285 (I): HA 4.007 4.007 4.255 -0.248 RESID 285 (I): CA 65.812 65.812 61.987 3.825 RESID 285 (I): CB 39.341 39.341 39.418 -0.077 RESID 285 (I): H 8.339 8.339 7.159 1.180 RESID 286 (W): N 120.674 120.674 121.258 -0.584 RESID 286 (W): HA 4.647 4.647 4.642 0.005 RESID 286 (W): CB 29.407 29.407 30.277 -0.870 RESID 286 (W): H 8.332 8.332 7.955 0.377 RESID 287 (L): N 119.045 119.045 119.367 -0.322 RESID 287 (L): HA 4.033 4.033 4.311 -0.278 RESID 287 (L): H 8.306 8.306 7.479 0.827 RESID 288 (A): N 120.759 120.759 121.795 -1.036 RESID 288 (A): CA 54.020 54.020 52.884 1.136 RESID 288 (A): CB 19.285 19.285 19.700 -0.415 RESID 288 (A): H 7.706 7.706 7.920 -0.214 RESID 289 (V): N 117.730 117.730 120.972 -3.242 RESID 289 (V): H 7.653 7.653 7.919 -0.266 RESID 290 (C): N 118.044 118.044 117.019 1.025 RESID 290 (C): HA 4.496 4.496 4.261 0.235 RESID 290 (C): H 8.364 8.364 8.262 0.102 RESID 291 (L): N 120.187 120.187 121.283 -1.096 RESID 291 (L): HA 4.276 4.276 4.181 0.095 RESID 291 (L): H 8.001 8.001 7.538 0.463 RESID 292 (L): N 120.869 120.869 119.970 0.899 RESID 292 (L): HA 4.292 4.292 4.022 0.270 RESID 292 (L): CA 55.981 55.981 58.117 -2.136 RESID 292 (L): CB 39.198 39.198 41.884 -2.686 RESID 292 (L): H 8.148 8.148 8.003 0.145 RESID 293 (F): N 119.694 119.694 119.572 0.122 RESID 293 (F): HA 4.442 4.442 4.174 0.268 RESID 293 (F): CB 39.154 39.154 39.092 0.062 RESID 293 (F): H 8.302 8.302 8.842 -0.540 RESID 294 (V): N 116.903 116.903 118.462 -1.559 RESID 294 (V): H 7.644 7.644 7.461 0.183 RESID 295 (F): N 117.210 117.210 121.513 -4.303 RESID 295 (F): HA 3.210 3.210 4.212 -1.002 RESID 295 (F): CA 55.332 55.332 61.169 -5.837 RESID 295 (F): CB 35.932 35.932 39.002 -3.070 RESID 295 (F): H 8.197 8.197 7.768 0.429 RESID 296 (S): N 115.617 115.617 114.447 1.170 RESID 296 (S): CA 58.263 58.263 61.192 -2.929 RESID 296 (S): CB 64.048 64.048 62.636 1.412 RESID 296 (S): H 8.405 8.405 7.740 0.665 RESID 297 (A): N 122.102 122.102 122.866 -0.764 RESID 297 (A): HA 3.996 3.996 4.435 -0.439 RESID 297 (A): CA 54.614 54.614 54.283 0.331 RESID 297 (A): CB 16.580 16.580 18.357 -1.777 RESID 297 (A): H 8.279 8.279 7.384 0.895 RESID 298 (L): N 120.966 120.966 119.836 1.130 RESID 298 (L): HA 4.202 4.202 4.188 0.014 RESID 298 (L): CA 54.066 54.066 57.484 -3.418 RESID 298 (L): CB 41.582 41.582 42.300 -0.718 RESID 298 (L): H 7.851 7.851 7.417 0.434 RESID 299 (L): N 119.105 119.105 118.720 0.385 RESID 299 (L): HA 4.029 4.029 3.950 0.079 RESID 299 (L): H 8.176 8.176 7.605 0.571 RESID 300 (E): N 118.513 118.513 119.776 -1.263 RESID 300 (E): HA 4.233 4.233 4.079 0.154 RESID 300 (E): CA 57.204 57.204 59.000 -1.796 RESID 300 (E): CB 28.883 28.883 29.505 -0.622 RESID 300 (E): H 7.992 7.992 7.763 0.229 RESID 301 (Y): N 119.370 119.370 118.066 1.304 RESID 301 (Y): HA 4.313 4.313 4.406 -0.093 RESID 301 (Y): CA 57.987 57.987 60.599 -2.612 RESID 301 (Y): H 8.105 8.105 7.722 0.383 RESID 302 (A): N 122.939 122.939 119.850 3.089 RESID 302 (A): HA 4.241 4.241 4.646 -0.405 RESID 302 (A): CA 53.358 53.358 52.583 0.775 RESID 302 (A): CB 19.058 19.058 19.215 -0.157 RESID 302 (A): H 8.069 8.069 7.645 0.424 RESID 303 (A): N 121.785 121.785 123.043 -1.258 RESID 303 (A): HA 4.340 4.340 4.258 0.083 RESID 303 (A): CA 55.572 55.572 54.789 0.783 RESID 303 (A): CB 19.446 19.446 18.459 0.987 RESID 303 (A): H 7.977 7.977 7.588 0.389 RESID 304 (V): N 117.994 117.994 117.595 0.399 RESID 304 (V): HA 4.207 4.207 3.734 0.473 RESID 304 (V): H 7.889 7.889 7.547 0.342 RESID 305 (N): N 119.445 119.445 116.369 3.076 RESID 305 (N): HA 4.236 4.236 4.670 -0.434 RESID 305 (N): CA 53.620 53.620 55.828 -2.208 RESID 305 (N): CB 39.530 39.530 38.424 1.106 RESID 305 (N): H 8.232 8.232 8.262 -0.030 RESID 306 (F): N 120.025 120.025 118.724 1.301 RESID 306 (F): HA 4.161 4.161 4.529 -0.368 RESID 306 (F): CA 56.316 56.316 58.961 -2.645 RESID 306 (F): CB 38.932 38.932 39.471 -0.539 RESID 306 (F): H 8.081 8.081 7.384 0.697 RESID 307 (V): N 117.925 117.925 119.863 -1.938 RESID 307 (V): HA 4.257 4.257 3.711 0.546 RESID 307 (V): CA 64.458 64.458 65.368 -0.910 RESID 307 (V): CB 32.181 32.181 31.509 0.672 RESID 307 (V): H 7.919 7.919 7.584 0.335 RESID 308 (S): N 117.306 117.306 112.353 4.953 RESID 308 (S): HA 4.339 4.339 4.354 -0.015 RESID 308 (S): CA 58.727 58.727 58.178 0.549 RESID 308 (S): CB 63.974 63.974 63.716 0.258 RESID 308 (S): H 7.811 7.811 7.957 -0.146 RESID 309 (R): N 122.708 122.708 118.144 4.564 RESID 309 (R): CA 55.923 55.923 57.789 -1.866 RESID 309 (R): CB 31.028 31.028 28.525 2.503 RESID 309 (R): H 8.189 8.189 7.808 0.381 RESID 310 (Q): N 120.667 120.667 114.265 6.402 RESID 310 (Q): CA 55.880 55.880 55.112 0.768 RESID 310 (Q): CB 29.072 29.072 28.293 0.779 RESID 310 (Q): H 8.318 8.318 7.792 0.526 RESID 311 (R): N 120.231 120.231 123.277 -3.046 RESID 311 (R): HA 3.946 3.946 3.993 -0.047 RESID 311 (R): CA 56.860 56.860 58.130 -1.270 RESID 311 (R): CB 32.963 32.963 29.680 3.283 RESID 311 (R): H 7.964 7.964 8.670 -0.706 RESID 312 (E): N 121.301 121.301 118.571 2.730 RESID 312 (E): HA 4.660 4.660 4.094 0.566 RESID 312 (E): CA 58.039 58.039 58.349 -0.310 RESID 312 (E): H 8.657 8.657 8.411 0.246 RESID 313 (F): N 118.725 118.725 120.014 -1.289 RESID 313 (F): HA 4.224 4.224 4.454 -0.230 RESID 313 (F): CA 48.728 48.728 59.446 -10.718 RESID 313 (F): CB 39.520 39.520 40.403 -0.883 RESID 313 (F): H 8.010 8.010 7.609 0.401 RESID 314 (G): N 108.851 108.851 107.458 1.393 RESID 314 (G): C 176.045 176.045 174.448 1.597 RESID 314 (G): CA 45.769 45.769 45.035 0.734 RESID 314 (G): H 8.105 8.105 7.597 0.508 RESID 315 (G): N 108.397 108.397 108.374 0.023 RESID 315 (G): CA 46.201 46.201 44.735 1.466 RESID 315 (G): H 8.427 8.427 8.436 -0.009 RESID 316 (G): N 108.034 108.034 109.827 -1.793 RESID 316 (G): CA 45.878 45.878 45.062 0.816 RESID 316 (G): H 8.163 8.163 8.213 -0.050 RESID 317 (G): N 109.266 109.266 108.764 0.502 RESID 317 (G): CA 46.344 46.344 44.280 2.064 RESID 317 (G): H 8.483 8.483 8.137 0.346 N HA C CA CB H RESID 217 (E): 2.565 ----- -5.241 -0.471 -1.009 0.239 RESID 218 (R): -0.399 0.066 ----- -2.077 2.650 -0.240 RESID 219 (Q): 2.842 -0.247 ----- 0.322 0.144 -0.281 RESID 220 (L): -2.904 -0.146 1.274 0.502 -0.397 -0.192 RESID 221 (G): 1.921 ----- ----- -1.634 ----- -0.009 RESID 222 (Y): -1.504 0.430 ----- -5.567 1.540 -0.030 RESID 223 (Y): 0.036 0.206 ----- -4.495 0.265 0.262 RESID 224 (L): -2.511 0.245 ----- -0.510 ----- 0.066 RESID 225 (I): -1.707 0.913 ----- -3.280 1.758 0.245 RESID 226 (Q): 6.565 0.254 ----- -2.151 0.421 0.844 RESID 227 (L): 2.333 ----- ----- 2.464 -0.537 0.573 RESID 228 (Y): -1.784 -0.057 ----- 1.115 0.904 0.535 RESID 229 (I): -1.783 0.080 ----- ----- ----- 0.454 RESID 230 (P): ----- ----- ----- -2.302 5.267 ----- RESID 231 (S): 1.391 0.276 -1.372 -2.628 1.285 0.809 RESID 232 (L): -0.445 0.274 ----- -0.090 ----- -0.034 RESID 233 (L): -0.032 -0.000 ----- ----- ----- 0.330 RESID 234 (I): 1.841 ----- ----- -1.720 1.490 -0.201 RESID 235 (V): -1.223 0.396 ----- -2.399 1.017 0.435 RESID 236 (I): -1.515 0.391 -0.346 -1.439 1.563 0.534 RESID 237 (L): 0.616 0.204 ----- 0.550 -2.329 0.516 RESID 238 (S): -0.028 0.079 ----- -4.330 1.099 0.569 RESID 239 (W): -1.901 -0.485 ----- -2.079 -0.739 0.702 RESID 240 (I): 1.490 ----- ----- -1.784 ----- 0.567 RESID 241 (S): 2.340 -0.791 ----- -0.367 0.249 -0.024 RESID 242 (F): -4.119 0.008 ----- -3.272 0.169 0.477 RESID 243 (W): 0.191 -0.018 ----- -0.930 0.805 0.021 RESID 244 (I): 2.682 0.904 ----- -0.097 -0.553 1.195 RESID 245 (N): -0.749 0.083 ----- -1.253 0.878 -0.081 RESID 246 (L): -0.061 0.740 ----- -1.088 1.629 0.984 RESID 247 (D): 3.849 ----- ----- 0.433 -3.868 0.826 RESID 248 (A): -1.500 -0.017 ----- 0.066 -0.539 0.460 RESID 249 (A): 3.437 -0.445 ----- 2.450 0.039 0.397 RESID 250 (P): ----- ----- ----- -1.555 ----- ----- RESID 251 (A): -0.915 0.092 ----- -0.445 0.983 -0.359 RESID 252 (R): 2.664 0.073 ----- -2.211 9.138 0.499 RESID 253 (V): -1.816 ----- ----- -2.323 0.192 -0.201 RESID 254 (G): -0.108 ----- ----- -0.471 ----- -0.437 RESID 255 (L): 0.096 0.146 ----- 0.322 0.586 0.458 RESID 256 (G): 2.365 ----- ----- -1.039 ----- 0.563 RESID 257 (I): 0.256 0.771 ----- 1.521 3.567 0.644 RESID 258 (T): -1.200 0.386 ----- 0.302 3.093 0.666 RESID 259 (T): -0.035 -0.011 ----- ----- 1.942 0.508 RESID 260 (V): -3.909 0.187 ----- -1.868 0.741 0.365 RESID 261 (L): 1.369 -0.241 ----- -1.665 -1.583 0.711 RESID 262 (T): 0.160 0.506 ----- -4.751 0.893 0.534 RESID 263 (L): 2.654 -0.485 ----- -0.418 0.514 0.423 RESID 264 (T): -6.882 -0.023 2.385 -2.433 -0.020 0.218 RESID 265 (T): -4.329 0.200 0.166 -2.318 1.069 0.116 RESID 266 (Q): 1.047 0.096 -1.753 -1.498 0.322 0.222 RESID 267 (S): -0.970 0.376 0.868 -1.536 0.937 0.223 RESID 268 (S): 3.428 0.065 -0.711 0.297 0.733 0.515 RESID 269 (G): 1.369 ----- -0.847 -0.186 ----- 0.320 RESID 270 (S): 0.065 0.175 -0.516 -0.604 0.818 0.275 RESID 271 (R): 3.432 -0.102 -1.500 0.897 1.968 0.217 RESID 272 (A): 1.427 0.086 -2.379 -0.656 0.451 0.384 RESID 273 (S): -1.495 0.125 2.138 -3.560 0.669 -0.102 RESID 274 (L): 10.485 -0.332 -0.235 0.631 -0.358 0.406 RESID 275 (P): ----- ----- ----- 0.210 ----- ----- RESID 276 (K): -4.737 -0.175 ----- -0.357 ----- -0.241 RESID 277 (V): -2.278 0.119 ----- -2.671 0.044 -0.399 RESID 278 (S): 2.293 0.124 ----- -1.520 1.098 -0.031 RESID 279 (Y): -4.532 -0.208 ----- -3.430 ----- 0.406 RESID 280 (V): -1.890 0.475 ----- -2.348 ----- 0.164 RESID 281 (K): 0.558 0.347 ----- -1.801 0.050 0.311 RESID 282 (A): 0.092 0.129 -4.447 0.718 0.940 -0.039 RESID 283 (I): 1.677 0.050 ----- -1.603 2.404 0.951 RESID 284 (D): -0.739 ----- ----- -3.062 -1.746 0.510 RESID 285 (I): 2.103 -0.248 ----- 3.825 -0.077 1.180 RESID 286 (W): -0.584 0.005 ----- ----- -0.870 0.377 RESID 287 (L): -0.322 -0.278 ----- ----- ----- 0.827 RESID 288 (A): -1.036 ----- ----- 1.136 -0.415 -0.214 RESID 289 (V): -3.242 ----- ----- ----- ----- -0.266 RESID 290 (C): 1.025 0.235 ----- ----- ----- 0.102 RESID 291 (L): -1.096 0.095 ----- ----- ----- 0.463 RESID 292 (L): 0.899 0.270 ----- -2.136 -2.686 0.145 RESID 293 (F): 0.122 0.268 ----- ----- 0.062 -0.540 RESID 294 (V): -1.559 ----- ----- ----- ----- 0.183 RESID 295 (F): -4.303 -1.002 ----- -5.837 -3.070 0.429 RESID 296 (S): 1.170 ----- ----- -2.929 1.412 0.665 RESID 297 (A): -0.764 -0.439 ----- 0.331 -1.777 0.895 RESID 298 (L): 1.130 0.014 ----- -3.418 -0.718 0.434 RESID 299 (L): 0.385 0.079 ----- ----- ----- 0.571 RESID 300 (E): -1.263 0.154 ----- -1.796 -0.622 0.229 RESID 301 (Y): 1.304 -0.093 ----- -2.612 ----- 0.383 RESID 302 (A): 3.089 -0.405 ----- 0.775 -0.157 0.424 RESID 303 (A): -1.258 0.083 ----- 0.783 0.987 0.389 RESID 304 (V): 0.399 0.473 ----- ----- ----- 0.342 RESID 305 (N): 3.076 -0.434 ----- -2.208 1.106 -0.030 RESID 306 (F): 1.301 -0.368 ----- -2.645 -0.539 0.697 RESID 307 (V): -1.938 0.546 ----- -0.910 0.672 0.335 RESID 308 (S): 4.953 -0.015 ----- 0.549 0.258 -0.146 RESID 309 (R): 4.564 ----- ----- -1.866 2.503 0.381 RESID 310 (Q): 6.402 ----- ----- 0.768 0.779 0.526 RESID 311 (R): -3.046 -0.047 ----- -1.270 3.283 -0.706 RESID 312 (E): 2.730 0.566 ----- -0.310 ----- 0.246 RESID 313 (F): -1.289 -0.230 ----- -10.718 -0.883 0.401 RESID 314 (G): 1.393 ----- 1.597 0.734 ----- 0.508 RESID 315 (G): 0.023 ----- ----- 1.466 ----- -0.009 RESID 316 (G): -1.793 ----- ----- 0.816 ----- -0.050 RESID 317 (G): 0.502 ----- ----- 2.064 ----- 0.346 DATA CS_STAT_INFO N RMS: 2.589 ppm Count: 99 Average Difference: -0.219 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 94 Average Difference: -0.077 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 2.128 ppm Count: 17 Average Difference: 0.642 +/- 2.091 ppm DATA CS_STAT_INFO CA RMS: 2.354 ppm Count: 90 Average Difference: 1.161 +/- 2.059 ppm DATA CS_STAT_INFO CB RMS: 1.850 ppm Count: 75 Average Difference: -0.568 +/- 1.772 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 99 Average Difference: -0.300 +/- 0.367 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 119.485 0.758 RESID 216 (L): HA 3.923 3.923 3.867 0.056 RESID 216 (L): CA 55.258 55.258 55.715 -0.458 RESID 216 (L): CB 42.751 42.751 40.556 2.195 RESID 216 (L): H 8.374 8.374 8.742 -0.368 RESID 217 (E): N 123.161 123.161 117.510 5.651 RESID 217 (E): C 173.165 173.165 178.129 -4.964 RESID 217 (E): CA 57.383 57.383 58.064 -0.681 RESID 217 (E): CB 29.126 29.126 29.909 -0.783 RESID 217 (E): H 8.803 8.803 8.480 0.323 RESID 218 (R): N 118.419 118.419 119.391 -0.972 RESID 218 (R): HA 4.291 4.291 4.352 -0.061 RESID 218 (R): CA 55.929 55.929 57.145 -1.216 RESID 218 (R): CB 32.620 32.620 29.171 3.449 RESID 218 (R): H 8.145 8.145 8.427 -0.282 RESID 219 (Q): N 118.780 118.780 117.372 1.408 RESID 219 (Q): HA 4.151 4.151 4.256 -0.105 RESID 219 (Q): CA 56.285 56.285 57.764 -1.479 RESID 219 (Q): CB 28.855 28.855 28.269 0.586 RESID 219 (Q): H 7.933 7.933 8.199 -0.266 RESID 220 (L): N 117.836 117.836 119.881 -2.045 RESID 220 (L): HA 4.197 4.197 4.354 -0.157 RESID 220 (L): C 179.480 179.480 178.222 1.258 RESID 220 (L): CA 57.022 57.022 56.582 0.440 RESID 220 (L): CB 42.191 42.191 42.458 -0.267 RESID 220 (L): H 7.679 7.679 7.404 0.275 RESID 221 (G): N 109.373 109.373 107.046 2.327 RESID 221 (G): CA 45.891 45.891 47.396 -1.505 RESID 221 (G): H 8.238 8.238 8.295 -0.057 RESID 222 (Y): N 120.085 120.085 122.329 -2.244 RESID 222 (Y): HA 4.620 4.620 4.206 0.414 RESID 222 (Y): CA 56.143 56.143 61.695 -5.552 RESID 222 (Y): CB 40.049 40.049 38.625 1.424 RESID 222 (Y): H 8.044 8.044 8.000 0.044 RESID 223 (Y): N 119.228 119.228 118.861 0.367 RESID 223 (Y): HA 4.546 4.546 4.378 0.168 RESID 223 (Y): CA 56.038 56.038 60.309 -4.271 RESID 223 (Y): CB 38.632 38.632 38.710 -0.078 RESID 223 (Y): H 8.289 8.289 8.040 0.249 RESID 224 (L): N 117.438 117.438 119.472 -2.034 RESID 224 (L): HA 4.149 4.149 4.012 0.137 RESID 224 (L): CA 56.911 56.911 56.661 0.250 RESID 224 (L): H 7.549 7.549 7.605 -0.056 RESID 225 (I): N 118.348 118.348 120.398 -2.050 RESID 225 (I): HA 4.285 4.285 3.530 0.755 RESID 225 (I): CA 62.342 62.342 65.644 -3.302 RESID 225 (I): CB 39.470 39.470 37.822 1.648 RESID 225 (I): H 8.042 8.042 7.810 0.232 RESID 226 (Q): N 123.870 123.870 117.668 6.202 RESID 226 (Q): HA 4.250 4.250 4.071 0.179 RESID 226 (Q): CA 55.817 55.817 58.168 -2.351 RESID 226 (Q): CB 29.373 29.373 28.921 0.452 RESID 226 (Q): H 8.251 8.251 7.447 0.804 RESID 227 (L): N 121.283 121.283 118.802 2.481 RESID 227 (L): CA 58.371 58.371 56.444 1.927 RESID 227 (L): CB 41.960 41.960 42.555 -0.595 RESID 227 (L): H 7.984 7.984 7.464 0.520 RESID 228 (Y): N 116.139 116.139 119.035 -2.896 RESID 228 (Y): HA 4.084 4.084 4.471 -0.387 RESID 228 (Y): CA 60.877 60.877 58.747 2.130 RESID 228 (Y): CB 38.764 38.764 38.044 0.721 RESID 228 (Y): H 8.030 8.030 7.670 0.360 RESID 229 (I): N 118.591 118.591 120.229 -1.638 RESID 229 (I): HA 3.863 3.863 3.926 -0.063 RESID 229 (I): H 8.001 8.001 7.695 0.306 RESID 230 (P): CA 63.656 63.656 65.979 -2.323 RESID 230 (P): CB 36.362 36.362 31.012 5.350 RESID 231 (S): N 115.673 115.673 114.698 0.975 RESID 231 (S): HA 4.510 4.510 4.086 0.424 RESID 231 (S): C 174.979 174.979 176.608 -1.629 RESID 231 (S): CA 58.951 58.951 61.202 -2.251 RESID 231 (S): CB 63.832 63.832 62.889 0.944 RESID 231 (S): H 8.375 8.375 7.644 0.731 RESID 232 (L): N 120.503 120.503 122.406 -1.903 RESID 232 (L): HA 4.341 4.341 4.054 0.287 RESID 232 (L): CA 56.563 56.563 57.325 -0.762 RESID 232 (L): H 8.006 8.006 7.930 0.076 RESID 233 (L): N 122.005 122.005 120.928 1.077 RESID 233 (L): HA 4.252 4.252 4.062 0.190 RESID 233 (L): H 7.952 7.952 7.636 0.316 RESID 234 (I): N 120.294 120.294 119.165 1.129 RESID 234 (I): CA 63.411 63.411 64.397 -0.986 RESID 234 (I): CB 39.027 39.027 38.052 0.975 RESID 234 (I): H 7.754 7.754 7.939 -0.185 RESID 235 (V): N 118.367 118.367 119.674 -1.307 RESID 235 (V): HA 3.963 3.963 3.588 0.375 RESID 235 (V): CA 63.399 63.399 66.541 -3.142 RESID 235 (V): CB 32.095 32.095 31.347 0.748 RESID 235 (V): H 7.683 7.683 7.261 0.422 RESID 236 (I): N 117.354 117.354 119.370 -2.016 RESID 236 (I): HA 4.094 4.094 3.791 0.303 RESID 236 (I): C 177.696 177.696 178.256 -0.560 RESID 236 (I): CA 62.908 62.908 65.497 -2.589 RESID 236 (I): CB 38.860 38.860 37.965 0.895 RESID 236 (I): H 7.814 7.814 7.347 0.467 RESID 237 (L): N 120.129 120.129 118.316 1.813 RESID 237 (L): HA 4.251 4.251 4.111 0.140 RESID 237 (L): CA 57.993 57.993 57.000 0.993 RESID 237 (L): CB 39.423 39.423 41.630 -2.208 RESID 237 (L): H 8.360 8.360 7.837 0.523 RESID 238 (S): N 115.737 115.737 116.339 -0.602 RESID 238 (S): HA 4.279 4.279 4.192 0.087 RESID 238 (S): CA 58.655 58.655 61.371 -2.716 RESID 238 (S): CB 64.044 64.044 62.802 1.242 RESID 238 (S): H 8.142 8.142 7.701 0.441 RESID 239 (W): N 118.826 118.826 121.569 -2.743 RESID 239 (W): HA 4.167 4.167 4.676 -0.509 RESID 239 (W): CA 57.868 57.868 59.820 -1.952 RESID 239 (W): CB 28.689 28.689 30.083 -1.394 RESID 239 (W): H 8.465 8.465 7.469 0.996 RESID 240 (I): N 118.365 118.365 118.515 -0.150 RESID 240 (I): CA 62.055 62.055 64.215 -2.160 RESID 240 (I): H 8.257 8.257 7.536 0.721 RESID 241 (S): N 116.826 116.826 113.637 3.189 RESID 241 (S): HA 4.054 4.054 4.746 -0.692 RESID 241 (S): CA 58.995 58.995 59.011 -0.016 RESID 241 (S): CB 64.081 64.081 63.865 0.216 RESID 241 (S): H 8.153 8.153 7.771 0.382 RESID 242 (F): N 120.150 120.150 124.540 -4.390 RESID 242 (F): HA 4.401 4.401 4.350 0.051 RESID 242 (F): CA 56.617 56.617 60.218 -3.601 RESID 242 (F): CB 39.561 39.561 39.096 0.465 RESID 242 (F): H 8.232 8.232 7.659 0.573 RESID 243 (W): N 118.748 118.748 118.685 0.063 RESID 243 (W): HA 4.216 4.216 4.291 -0.075 RESID 243 (W): CA 58.283 58.283 59.392 -1.109 RESID 243 (W): CB 28.817 28.817 28.025 0.792 RESID 243 (W): H 8.047 8.047 8.109 -0.062 RESID 244 (I): N 120.549 120.549 117.973 2.576 RESID 244 (I): HA 4.660 4.660 3.722 0.938 RESID 244 (I): CA 60.804 60.804 60.864 -0.060 RESID 244 (I): CB 38.530 38.530 39.021 -0.491 RESID 244 (I): H 8.237 8.237 7.011 1.226 RESID 245 (N): N 118.750 118.750 119.516 -0.766 RESID 245 (N): HA 4.633 4.633 4.535 0.098 RESID 245 (N): CA 53.779 53.779 55.018 -1.239 RESID 245 (N): CB 38.899 38.899 38.011 0.888 RESID 245 (N): H 8.143 8.143 8.209 -0.066 RESID 246 (L): N 119.950 119.950 120.352 -0.402 RESID 246 (L): HA 4.092 4.092 3.556 0.536 RESID 246 (L): CA 55.999 55.999 57.208 -1.209 RESID 246 (L): CB 43.200 43.200 41.476 1.724 RESID 246 (L): H 8.134 8.134 7.263 0.871 RESID 247 (D): N 117.584 117.584 114.755 2.829 RESID 247 (D): CA 55.299 55.299 55.150 0.149 RESID 247 (D): CB 38.271 38.271 41.691 -3.420 RESID 247 (D): H 8.102 8.102 7.302 0.800 RESID 248 (A): N 121.083 121.083 122.665 -1.582 RESID 248 (A): HA 4.063 4.063 4.069 -0.006 RESID 248 (A): CA 54.203 54.203 54.097 0.106 RESID 248 (A): CB 18.730 18.730 19.311 -0.581 RESID 248 (A): H 8.058 8.058 7.561 0.497 RESID 249 (A): N 120.786 120.786 117.420 3.366 RESID 249 (A): HA 4.219 4.219 4.651 -0.432 RESID 249 (A): CA 53.359 53.359 50.862 2.497 RESID 249 (A): CB 19.179 19.179 19.146 0.033 RESID 249 (A): H 7.819 7.819 7.408 0.411 RESID 250 (P): CA 63.103 63.103 64.604 -1.501 RESID 251 (A): N 121.017 121.017 122.214 -1.197 RESID 251 (A): HA 4.194 4.194 4.064 0.130 RESID 251 (A): CA 54.327 54.327 54.799 -0.472 RESID 251 (A): CB 19.300 19.300 18.288 1.012 RESID 251 (A): H 8.053 8.053 8.296 -0.243 RESID 252 (R): N 119.180 119.180 117.205 1.975 RESID 252 (R): HA 4.289 4.289 4.053 0.236 RESID 252 (R): CA 56.507 56.507 58.896 -2.389 RESID 252 (R): CB 39.423 39.423 30.185 9.238 RESID 252 (R): H 8.102 8.102 7.679 0.423 RESID 253 (V): N 118.180 118.180 118.045 0.135 RESID 253 (V): CA 63.356 63.356 65.312 -1.956 RESID 253 (V): CB 31.977 31.977 31.855 0.122 RESID 253 (V): H 7.680 7.680 7.464 0.216 RESID 254 (G): N 107.662 107.662 108.668 -1.006 RESID 254 (G): CA 46.533 46.533 47.093 -0.560 RESID 254 (G): H 8.310 8.310 8.230 0.080 RESID 255 (L): N 121.288 121.288 121.233 0.055 RESID 255 (L): HA 4.370 4.370 4.247 0.123 RESID 255 (L): CA 57.285 57.285 56.855 0.430 RESID 255 (L): CB 42.635 42.635 42.116 0.519 RESID 255 (L): H 7.951 7.951 7.517 0.434 RESID 256 (G): N 109.115 109.115 107.186 1.929 RESID 256 (G): CA 45.803 45.803 47.029 -1.226 RESID 256 (G): H 8.252 8.252 7.647 0.605 RESID 257 (I): N 120.637 120.637 117.633 3.004 RESID 257 (I): HA 4.660 4.660 4.007 0.653 RESID 257 (I): CA 65.238 65.238 64.111 1.127 RESID 257 (I): CB 41.815 41.815 37.661 4.154 RESID 257 (I): H 8.227 8.227 7.805 0.422 RESID 258 (T): N 113.902 113.902 116.148 -2.246 RESID 258 (T): HA 4.664 4.664 4.205 0.459 RESID 258 (T): CA 66.103 66.103 66.213 -0.110 RESID 258 (T): CB 71.769 71.769 68.812 2.957 RESID 258 (T): H 8.256 8.256 7.528 0.728 RESID 259 (T): N 118.720 118.720 118.175 0.545 RESID 259 (T): HA 4.254 4.254 4.198 0.056 RESID 259 (T): CB 70.305 70.305 68.873 1.432 RESID 259 (T): H 8.073 8.073 7.496 0.577 RESID 260 (V): N 117.858 117.858 121.715 -3.857 RESID 260 (V): HA 3.985 3.985 3.809 0.176 RESID 260 (V): CA 64.241 64.241 65.796 -1.555 RESID 260 (V): CB 32.207 32.207 31.522 0.685 RESID 260 (V): H 7.902 7.902 7.516 0.386 RESID 261 (L): N 120.433 120.433 118.963 1.470 RESID 261 (L): HA 3.947 3.947 4.156 -0.209 RESID 261 (L): CA 55.959 55.959 57.606 -1.647 RESID 261 (L): CB 39.500 39.500 41.916 -2.416 RESID 261 (L): H 8.307 8.307 7.570 0.737 RESID 262 (T): N 115.717 115.717 115.328 0.389 RESID 262 (T): HA 4.705 4.705 4.270 0.435 RESID 262 (T): CA 61.896 61.896 65.890 -3.994 RESID 262 (T): CB 69.819 69.819 68.665 1.154 RESID 262 (T): H 8.175 8.175 7.628 0.547 RESID 263 (L): N 121.864 121.864 121.188 0.676 RESID 263 (L): HA 3.970 3.970 4.202 -0.232 RESID 263 (L): CA 57.388 57.388 57.206 0.182 RESID 263 (L): CB 41.854 41.854 41.978 -0.124 RESID 263 (L): H 7.925 7.925 7.577 0.348 RESID 264 (T): N 109.105 109.105 113.613 -4.508 RESID 264 (T): HA 4.193 4.193 4.178 0.015 RESID 264 (T): C 178.684 178.684 176.609 2.075 RESID 264 (T): CA 64.380 64.380 66.552 -2.172 RESID 264 (T): CB 68.879 68.879 69.059 -0.180 RESID 264 (T): H 7.919 7.919 7.558 0.361 RESID 265 (T): N 112.907 112.907 117.023 -4.116 RESID 265 (T): HA 4.366 4.366 4.035 0.331 RESID 265 (T): C 175.959 175.959 175.669 0.290 RESID 265 (T): CA 63.362 63.362 66.650 -3.288 RESID 265 (T): CB 69.856 69.856 68.688 1.168 RESID 265 (T): H 7.782 7.782 7.616 0.166 RESID 266 (Q): N 120.675 120.675 119.189 1.486 RESID 266 (Q): HA 4.383 4.383 4.230 0.153 RESID 266 (Q): C 175.667 175.667 177.674 -2.007 RESID 266 (Q): CA 56.451 56.451 58.444 -1.993 RESID 266 (Q): CB 29.312 29.312 28.947 0.365 RESID 266 (Q): H 8.018 8.018 7.691 0.327 RESID 267 (S): N 115.321 115.321 114.161 1.160 RESID 267 (S): HA 4.649 4.649 4.431 0.218 RESID 267 (S): C 176.659 176.659 175.357 1.302 RESID 267 (S): CA 59.069 59.069 60.503 -1.434 RESID 267 (S): CB 63.864 63.864 62.987 0.877 RESID 267 (S): H 8.063 8.063 7.722 0.341 RESID 268 (S): N 116.990 116.990 115.987 1.003 RESID 268 (S): HA 4.446 4.446 4.424 0.022 RESID 268 (S): C 175.005 175.005 176.591 -1.586 RESID 268 (S): CA 58.974 58.974 60.159 -1.185 RESID 268 (S): CB 63.923 63.923 62.693 1.230 RESID 268 (S): H 8.205 8.205 7.620 0.585 RESID 269 (G): N 110.471 110.471 109.437 1.034 RESID 269 (G): C 175.374 175.374 175.409 -0.035 RESID 269 (G): CA 45.788 45.788 45.777 0.011 RESID 269 (G): H 8.371 8.371 7.760 0.611 RESID 270 (S): N 115.418 115.418 116.065 -0.647 RESID 270 (S): HA 4.478 4.478 4.428 0.050 RESID 270 (S): C 174.433 174.433 175.000 -0.567 RESID 270 (S): CA 58.744 58.744 59.619 -0.875 RESID 270 (S): CB 63.977 63.977 63.157 0.820 RESID 270 (S): H 8.065 8.065 7.488 0.577 RESID 271 (R): N 121.822 121.822 120.996 0.826 RESID 271 (R): HA 4.328 4.328 4.380 -0.052 RESID 271 (R): C 174.588 174.588 175.566 -0.978 RESID 271 (R): CA 56.370 56.370 55.864 0.506 RESID 271 (R): CB 30.795 30.795 29.360 1.435 RESID 271 (R): H 8.225 8.225 7.505 0.720 RESID 272 (A): N 123.488 123.488 121.474 2.014 RESID 272 (A): HA 4.340 4.340 4.390 -0.050 RESID 272 (A): C 175.948 175.948 178.680 -2.732 RESID 272 (A): CA 52.559 52.559 53.962 -1.403 RESID 272 (A): CB 19.420 19.420 18.671 0.749 RESID 272 (A): H 8.088 8.088 7.659 0.429 RESID 273 (S): N 113.942 113.942 114.089 -0.147 RESID 273 (S): HA 4.348 4.348 4.482 -0.134 RESID 273 (S): C 176.784 176.784 173.424 3.360 RESID 273 (S): CA 57.889 57.889 59.090 -1.201 RESID 273 (S): CB 64.373 64.373 63.694 0.680 RESID 273 (S): H 7.910 7.910 8.388 -0.478 RESID 274 (L): N 122.723 122.723 114.628 8.095 RESID 274 (L): HA 4.507 4.507 4.846 -0.339 RESID 274 (L): C 173.635 173.635 174.243 -0.608 RESID 274 (L): CA 53.384 53.384 52.770 0.614 RESID 274 (L): CB 42.149 42.149 43.427 -1.278 RESID 274 (L): H 8.050 8.050 7.212 0.838 RESID 275 (P): CA 63.566 63.566 63.554 0.012 RESID 276 (K): N 117.423 117.423 121.011 -3.588 RESID 276 (K): HA 4.263 4.263 4.452 -0.189 RESID 276 (K): CA 56.564 56.564 56.820 -0.256 RESID 276 (K): H 8.326 8.326 8.443 -0.117 RESID 277 (V): N 118.112 118.112 121.554 -3.442 RESID 277 (V): HA 3.918 3.918 3.759 0.159 RESID 277 (V): CA 63.931 63.931 65.258 -1.327 RESID 277 (V): CB 32.102 32.102 31.889 0.213 RESID 277 (V): H 7.885 7.885 8.340 -0.455 RESID 278 (S): N 117.266 117.266 115.280 1.986 RESID 278 (S): HA 4.420 4.420 4.206 0.214 RESID 278 (S): CA 58.903 58.903 61.173 -2.270 RESID 278 (S): CB 64.078 64.078 62.889 1.189 RESID 278 (S): H 8.318 8.318 8.222 0.096 RESID 279 (Y): N 118.921 118.921 122.821 -3.900 RESID 279 (Y): HA 3.959 3.959 4.184 -0.225 RESID 279 (Y): CA 58.518 58.518 62.250 -3.732 RESID 279 (Y): H 8.199 8.199 7.802 0.397 RESID 280 (V): N 116.581 116.581 117.912 -1.331 RESID 280 (V): HA 3.965 3.965 3.654 0.311 RESID 280 (V): CA 63.184 63.184 66.284 -3.100 RESID 280 (V): H 7.809 7.809 7.723 0.086 RESID 281 (K): N 119.781 119.781 119.132 0.649 RESID 281 (K): HA 4.312 4.312 4.017 0.295 RESID 281 (K): CA 57.374 57.374 59.282 -1.908 RESID 281 (K): CB 32.374 32.374 32.012 0.362 RESID 281 (K): H 7.798 7.798 7.492 0.306 RESID 282 (A): N 121.141 121.141 121.793 -0.652 RESID 282 (A): HA 4.385 4.385 4.190 0.195 RESID 282 (A): C 174.646 174.646 180.036 -5.390 RESID 282 (A): CA 55.361 55.361 54.850 0.511 RESID 282 (A): CB 19.618 19.618 18.098 1.520 RESID 282 (A): H 7.768 7.768 7.804 -0.036 RESID 283 (I): N 120.094 120.094 117.368 2.726 RESID 283 (I): HA 4.027 4.027 3.972 0.055 RESID 283 (I): CA 62.476 62.476 64.061 -1.585 RESID 283 (I): CB 39.350 39.350 37.555 1.795 RESID 283 (I): H 8.121 8.121 7.372 0.749 RESID 284 (D): N 118.609 118.609 120.918 -2.309 RESID 284 (D): CA 53.754 53.754 57.084 -3.330 RESID 284 (D): CB 39.408 39.408 41.181 -1.774 RESID 284 (D): H 8.241 8.241 7.939 0.302 RESID 285 (I): N 120.285 120.285 122.020 -1.735 RESID 285 (I): HA 4.007 4.007 3.845 0.162 RESID 285 (I): CA 65.812 65.812 64.136 1.676 RESID 285 (I): CB 39.341 39.341 38.146 1.195 RESID 285 (I): H 8.339 8.339 7.702 0.637 RESID 286 (W): N 120.674 120.674 119.678 0.996 RESID 286 (W): HA 4.647 4.647 4.378 0.269 RESID 286 (W): CB 29.407 29.407 29.661 -0.254 RESID 286 (W): H 8.332 8.332 7.831 0.501 RESID 287 (L): N 119.045 119.045 118.464 0.581 RESID 287 (L): HA 4.033 4.033 4.302 -0.269 RESID 287 (L): H 8.306 8.306 7.732 0.574 RESID 288 (A): N 120.759 120.759 120.772 -0.013 RESID 288 (A): CA 54.020 54.020 52.769 1.251 RESID 288 (A): CB 19.285 19.285 16.493 2.792 RESID 288 (A): H 7.706 7.706 7.746 -0.040 RESID 289 (V): N 117.730 117.730 116.558 1.172 RESID 289 (V): H 7.653 7.653 8.544 -0.891 RESID 290 (C): N 118.044 118.044 115.341 2.703 RESID 290 (C): HA 4.496 4.496 4.565 -0.069 RESID 290 (C): H 8.364 8.364 8.217 0.147 RESID 291 (L): N 120.187 120.187 122.189 -2.002 RESID 291 (L): HA 4.276 4.276 4.120 0.156 RESID 291 (L): H 8.001 8.001 7.527 0.474 RESID 292 (L): N 120.869 120.869 118.659 2.210 RESID 292 (L): HA 4.292 4.292 4.177 0.115 RESID 292 (L): CA 55.981 55.981 57.559 -1.577 RESID 292 (L): CB 39.198 39.198 42.006 -2.808 RESID 292 (L): H 8.148 8.148 8.606 -0.458 RESID 293 (F): N 119.694 119.694 119.836 -0.142 RESID 293 (F): HA 4.442 4.442 4.354 0.088 RESID 293 (F): CB 39.154 39.154 39.044 0.110 RESID 293 (F): H 8.302 8.302 7.757 0.545 RESID 294 (V): N 116.903 116.903 117.681 -0.778 RESID 294 (V): H 7.644 7.644 7.459 0.185 RESID 295 (F): N 117.210 117.210 122.593 -5.383 RESID 295 (F): HA 3.210 3.210 4.348 -1.138 RESID 295 (F): CA 55.332 55.332 60.586 -5.254 RESID 295 (F): CB 35.932 35.932 39.500 -3.568 RESID 295 (F): H 8.197 8.197 7.784 0.413 RESID 296 (S): N 115.617 115.617 114.737 0.880 RESID 296 (S): CA 58.263 58.263 61.823 -3.560 RESID 296 (S): CB 64.048 64.048 63.050 0.998 RESID 296 (S): H 8.405 8.405 7.834 0.571 RESID 297 (A): N 122.102 122.102 122.720 -0.618 RESID 297 (A): HA 3.996 3.996 4.336 -0.340 RESID 297 (A): CA 54.614 54.614 54.248 0.366 RESID 297 (A): CB 16.580 16.580 18.207 -1.627 RESID 297 (A): H 8.279 8.279 7.792 0.487 RESID 298 (L): N 120.966 120.966 120.084 0.882 RESID 298 (L): HA 4.202 4.202 4.202 0.000 RESID 298 (L): CA 54.066 54.066 57.451 -3.385 RESID 298 (L): CB 41.582 41.582 42.285 -0.703 RESID 298 (L): H 7.851 7.851 7.375 0.476 RESID 299 (L): N 119.105 119.105 118.694 0.411 RESID 299 (L): HA 4.029 4.029 3.974 0.055 RESID 299 (L): H 8.176 8.176 7.698 0.478 RESID 300 (E): N 118.513 118.513 119.483 -0.970 RESID 300 (E): HA 4.233 4.233 4.168 0.065 RESID 300 (E): CA 57.204 57.204 59.256 -2.052 RESID 300 (E): CB 28.883 28.883 29.839 -0.956 RESID 300 (E): H 7.992 7.992 7.784 0.208 RESID 301 (Y): N 119.370 119.370 119.039 0.331 RESID 301 (Y): HA 4.313 4.313 4.381 -0.068 RESID 301 (Y): CA 57.987 57.987 60.857 -2.870 RESID 301 (Y): H 8.105 8.105 7.847 0.258 RESID 302 (A): N 122.939 122.939 119.757 3.182 RESID 302 (A): HA 4.241 4.241 4.500 -0.259 RESID 302 (A): CA 53.358 53.358 52.878 0.480 RESID 302 (A): CB 19.058 19.058 19.156 -0.098 RESID 302 (A): H 8.069 8.069 7.618 0.451 RESID 303 (A): N 121.785 121.785 122.844 -1.059 RESID 303 (A): HA 4.340 4.340 4.266 0.074 RESID 303 (A): CA 55.572 55.572 55.052 0.520 RESID 303 (A): CB 19.446 19.446 18.212 1.234 RESID 303 (A): H 7.977 7.977 7.368 0.609 RESID 304 (V): N 117.994 117.994 116.261 1.733 RESID 304 (V): HA 4.207 4.207 3.726 0.481 RESID 304 (V): H 7.889 7.889 7.695 0.194 RESID 305 (N): N 119.445 119.445 116.037 3.408 RESID 305 (N): HA 4.236 4.236 4.693 -0.457 RESID 305 (N): CA 53.620 53.620 55.394 -1.774 RESID 305 (N): CB 39.530 39.530 38.477 1.053 RESID 305 (N): H 8.232 8.232 8.415 -0.183 RESID 306 (F): N 120.025 120.025 121.342 -1.317 RESID 306 (F): HA 4.161 4.161 4.471 -0.310 RESID 306 (F): CA 56.316 56.316 59.819 -3.503 RESID 306 (F): CB 38.932 38.932 39.454 -0.522 RESID 306 (F): H 8.081 8.081 8.016 0.065 RESID 307 (V): N 117.925 117.925 120.705 -2.780 RESID 307 (V): HA 4.257 4.257 3.612 0.645 RESID 307 (V): CA 64.458 64.458 66.908 -2.450 RESID 307 (V): CB 32.181 32.181 30.722 1.459 RESID 307 (V): H 7.919 7.919 7.737 0.182 RESID 308 (S): N 117.306 117.306 115.604 1.702 RESID 308 (S): HA 4.339 4.339 4.373 -0.034 RESID 308 (S): CA 58.727 58.727 60.730 -2.003 RESID 308 (S): CB 63.974 63.974 63.058 0.916 RESID 308 (S): H 7.811 7.811 7.941 -0.130 RESID 309 (R): N 122.708 122.708 119.827 2.881 RESID 309 (R): CA 55.923 55.923 54.968 0.956 RESID 309 (R): CB 31.028 31.028 29.987 1.041 RESID 309 (R): H 8.189 8.189 7.666 0.523 RESID 310 (Q): N 120.667 120.667 116.060 4.607 RESID 310 (Q): CA 55.880 55.880 57.251 -1.371 RESID 310 (Q): CB 29.072 29.072 26.953 2.119 RESID 310 (Q): H 8.318 8.318 8.034 0.284 RESID 311 (R): N 120.231 120.231 117.897 2.334 RESID 311 (R): HA 3.946 3.946 4.124 -0.178 RESID 311 (R): CA 56.860 56.860 57.696 -0.836 RESID 311 (R): CB 32.963 32.963 30.543 2.420 RESID 311 (R): H 7.964 7.964 7.729 0.235 RESID 312 (E): N 121.301 121.301 117.760 3.541 RESID 312 (E): HA 4.660 4.660 4.130 0.530 RESID 312 (E): CA 58.039 58.039 54.750 3.289 RESID 312 (E): H 8.657 8.657 7.661 0.996 RESID 313 (F): N 118.725 118.725 117.960 0.765 RESID 313 (F): HA 4.224 4.224 4.458 -0.234 RESID 313 (F): CA 48.728 48.728 58.252 -9.524 RESID 313 (F): CB 39.520 39.520 39.424 0.096 RESID 313 (F): H 8.010 8.010 8.030 -0.020 RESID 314 (G): N 108.851 108.851 106.168 2.683 RESID 314 (G): C 176.045 176.045 174.422 1.623 RESID 314 (G): CA 45.769 45.769 44.843 0.926 RESID 314 (G): H 8.105 8.105 7.623 0.482 RESID 315 (G): N 108.397 108.397 107.163 1.234 RESID 315 (G): CA 46.201 46.201 44.587 1.615 RESID 315 (G): H 8.427 8.427 8.644 -0.217 RESID 316 (G): N 108.034 108.034 108.337 -0.303 RESID 316 (G): CA 45.878 45.878 44.878 1.000 RESID 316 (G): H 8.163 8.163 7.950 0.213 RESID 317 (G): N 109.266 109.266 109.487 -0.221 RESID 317 (G): CA 46.344 46.344 43.818 2.526 RESID 317 (G): H 8.483 8.483 7.797 0.686 N HA C CA CB H RESID 217 (E): 5.651 ----- -4.964 -0.681 -0.783 0.323 RESID 218 (R): -0.972 -0.061 ----- -1.216 3.449 -0.282 RESID 219 (Q): 1.408 -0.105 ----- -1.479 0.586 -0.266 RESID 220 (L): -2.045 -0.157 1.258 0.440 -0.267 0.275 RESID 221 (G): 2.327 ----- ----- -1.505 ----- -0.057 RESID 222 (Y): -2.244 0.414 ----- -5.552 1.424 0.044 RESID 223 (Y): 0.367 0.168 ----- -4.271 -0.078 0.249 RESID 224 (L): -2.034 0.137 ----- 0.250 ----- -0.056 RESID 225 (I): -2.050 0.755 ----- -3.302 1.648 0.232 RESID 226 (Q): 6.202 0.179 ----- -2.351 0.452 0.804 RESID 227 (L): 2.481 ----- ----- 1.927 -0.595 0.520 RESID 228 (Y): -2.896 -0.387 ----- 2.130 0.721 0.360 RESID 229 (I): -1.638 -0.063 ----- ----- ----- 0.306 RESID 230 (P): ----- ----- ----- -2.323 5.350 ----- RESID 231 (S): 0.975 0.424 -1.629 -2.251 0.944 0.731 RESID 232 (L): -1.903 0.287 ----- -0.762 ----- 0.076 RESID 233 (L): 1.077 0.190 ----- ----- ----- 0.316 RESID 234 (I): 1.129 ----- ----- -0.986 0.975 -0.185 RESID 235 (V): -1.307 0.375 ----- -3.142 0.748 0.422 RESID 236 (I): -2.016 0.303 -0.560 -2.589 0.895 0.467 RESID 237 (L): 1.813 0.140 ----- 0.993 -2.208 0.523 RESID 238 (S): -0.602 0.087 ----- -2.716 1.242 0.441 RESID 239 (W): -2.743 -0.509 ----- -1.952 -1.394 0.996 RESID 240 (I): -0.150 ----- ----- -2.160 ----- 0.721 RESID 241 (S): 3.189 -0.692 ----- -0.016 0.216 0.382 RESID 242 (F): -4.390 0.051 ----- -3.601 0.465 0.573 RESID 243 (W): 0.063 -0.075 ----- -1.109 0.792 -0.062 RESID 244 (I): 2.576 0.938 ----- -0.060 -0.491 1.226 RESID 245 (N): -0.766 0.098 ----- -1.239 0.888 -0.066 RESID 246 (L): -0.402 0.536 ----- -1.209 1.724 0.871 RESID 247 (D): 2.829 ----- ----- 0.149 -3.420 0.800 RESID 248 (A): -1.582 -0.006 ----- 0.106 -0.581 0.497 RESID 249 (A): 3.366 -0.432 ----- 2.497 0.033 0.411 RESID 250 (P): ----- ----- ----- -1.501 ----- ----- RESID 251 (A): -1.197 0.130 ----- -0.472 1.012 -0.243 RESID 252 (R): 1.975 0.236 ----- -2.389 9.238 0.423 RESID 253 (V): 0.135 ----- ----- -1.956 0.122 0.216 RESID 254 (G): -1.006 ----- ----- -0.560 ----- 0.080 RESID 255 (L): 0.055 0.123 ----- 0.430 0.519 0.434 RESID 256 (G): 1.929 ----- ----- -1.226 ----- 0.605 RESID 257 (I): 3.004 0.653 ----- 1.127 4.154 0.422 RESID 258 (T): -2.246 0.459 ----- -0.110 2.957 0.728 RESID 259 (T): 0.545 0.056 ----- ----- 1.432 0.577 RESID 260 (V): -3.857 0.176 ----- -1.555 0.685 0.386 RESID 261 (L): 1.470 -0.209 ----- -1.647 -2.416 0.737 RESID 262 (T): 0.389 0.435 ----- -3.994 1.154 0.547 RESID 263 (L): 0.676 -0.232 ----- 0.182 -0.124 0.348 RESID 264 (T): -4.508 0.015 2.075 -2.172 -0.180 0.361 RESID 265 (T): -4.116 0.331 0.290 -3.288 1.168 0.166 RESID 266 (Q): 1.486 0.153 -2.007 -1.993 0.365 0.327 RESID 267 (S): 1.160 0.218 1.302 -1.434 0.877 0.341 RESID 268 (S): 1.003 0.022 -1.586 -1.185 1.230 0.585 RESID 269 (G): 1.034 ----- -0.035 0.011 ----- 0.611 RESID 270 (S): -0.647 0.050 -0.567 -0.875 0.820 0.577 RESID 271 (R): 0.826 -0.052 -0.978 0.506 1.435 0.720 RESID 272 (A): 2.014 -0.050 -2.732 -1.403 0.749 0.429 RESID 273 (S): -0.147 -0.134 3.360 -1.201 0.680 -0.478 RESID 274 (L): 8.095 -0.339 -0.608 0.614 -1.278 0.838 RESID 275 (P): ----- ----- ----- 0.012 ----- ----- RESID 276 (K): -3.588 -0.189 ----- -0.256 ----- -0.117 RESID 277 (V): -3.442 0.159 ----- -1.327 0.213 -0.455 RESID 278 (S): 1.986 0.214 ----- -2.270 1.189 0.096 RESID 279 (Y): -3.900 -0.225 ----- -3.732 ----- 0.397 RESID 280 (V): -1.331 0.311 ----- -3.100 ----- 0.086 RESID 281 (K): 0.649 0.295 ----- -1.908 0.362 0.306 RESID 282 (A): -0.652 0.195 -5.390 0.511 1.520 -0.036 RESID 283 (I): 2.726 0.055 ----- -1.585 1.795 0.749 RESID 284 (D): -2.309 ----- ----- -3.330 -1.774 0.302 RESID 285 (I): -1.735 0.162 ----- 1.676 1.195 0.637 RESID 286 (W): 0.996 0.269 ----- ----- -0.254 0.501 RESID 287 (L): 0.581 -0.269 ----- ----- ----- 0.574 RESID 288 (A): -0.013 ----- ----- 1.251 2.792 -0.040 RESID 289 (V): 1.172 ----- ----- ----- ----- -0.891 RESID 290 (C): 2.703 -0.069 ----- ----- ----- 0.147 RESID 291 (L): -2.002 0.156 ----- ----- ----- 0.474 RESID 292 (L): 2.210 0.115 ----- -1.577 -2.808 -0.458 RESID 293 (F): -0.142 0.088 ----- ----- 0.110 0.545 RESID 294 (V): -0.778 ----- ----- ----- ----- 0.185 RESID 295 (F): -5.383 -1.138 ----- -5.254 -3.568 0.413 RESID 296 (S): 0.880 ----- ----- -3.560 0.998 0.571 RESID 297 (A): -0.618 -0.340 ----- 0.366 -1.627 0.487 RESID 298 (L): 0.882 0.000 ----- -3.385 -0.703 0.476 RESID 299 (L): 0.411 0.055 ----- ----- ----- 0.478 RESID 300 (E): -0.970 0.065 ----- -2.052 -0.956 0.208 RESID 301 (Y): 0.331 -0.068 ----- -2.870 ----- 0.258 RESID 302 (A): 3.182 -0.259 ----- 0.480 -0.098 0.451 RESID 303 (A): -1.059 0.074 ----- 0.520 1.234 0.609 RESID 304 (V): 1.733 0.481 ----- ----- ----- 0.194 RESID 305 (N): 3.408 -0.457 ----- -1.774 1.053 -0.183 RESID 306 (F): -1.317 -0.310 ----- -3.503 -0.522 0.065 RESID 307 (V): -2.780 0.645 ----- -2.450 1.459 0.182 RESID 308 (S): 1.702 -0.034 ----- -2.003 0.916 -0.130 RESID 309 (R): 2.881 ----- ----- 0.956 1.041 0.523 RESID 310 (Q): 4.607 ----- ----- -1.371 2.119 0.284 RESID 311 (R): 2.334 -0.178 ----- -0.836 2.420 0.235 RESID 312 (E): 3.541 0.530 ----- 3.289 ----- 0.996 RESID 313 (F): 0.765 -0.234 ----- -9.524 0.096 -0.020 RESID 314 (G): 2.683 ----- 1.623 0.926 ----- 0.482 RESID 315 (G): 1.234 ----- ----- 1.615 ----- -0.217 RESID 316 (G): -0.303 ----- ----- 1.000 ----- 0.213 RESID 317 (G): -0.221 ----- ----- 2.526 ----- 0.686 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 99 Average Difference: -0.259 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 94 Average Difference: -0.088 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 2.350 ppm Count: 17 Average Difference: 0.656 +/- 2.326 ppm DATA CS_STAT_INFO CA RMS: 2.297 ppm Count: 90 Average Difference: 1.190 +/- 1.975 ppm DATA CS_STAT_INFO CB RMS: 1.914 ppm Count: 75 Average Difference: -0.636 +/- 1.817 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 99 Average Difference: -0.315 +/- 0.360 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 118.942 1.301 RESID 216 (L): HA 3.923 3.923 4.669 -0.746 RESID 216 (L): CA 55.258 55.258 54.559 0.699 RESID 216 (L): CB 42.751 42.751 40.878 1.873 RESID 216 (L): H 8.374 8.374 7.892 0.482 RESID 217 (E): N 123.161 123.161 121.292 1.869 RESID 217 (E): C 173.165 173.165 178.298 -5.133 RESID 217 (E): CA 57.383 57.383 58.342 -0.959 RESID 217 (E): CB 29.126 29.126 29.947 -0.821 RESID 217 (E): H 8.803 8.803 8.077 0.726 RESID 218 (R): N 118.419 118.419 119.379 -0.960 RESID 218 (R): HA 4.291 4.291 4.259 0.032 RESID 218 (R): CA 55.929 55.929 56.788 -0.859 RESID 218 (R): CB 32.620 32.620 29.018 3.602 RESID 218 (R): H 8.145 8.145 8.530 -0.385 RESID 219 (Q): N 118.780 118.780 117.626 1.154 RESID 219 (Q): HA 4.151 4.151 4.068 0.083 RESID 219 (Q): CA 56.285 56.285 58.781 -2.496 RESID 219 (Q): CB 28.855 28.855 27.942 0.913 RESID 219 (Q): H 7.933 7.933 8.371 -0.438 RESID 220 (L): N 117.836 117.836 118.611 -0.775 RESID 220 (L): HA 4.197 4.197 4.331 -0.134 RESID 220 (L): C 179.480 179.480 178.884 0.596 RESID 220 (L): CA 57.022 57.022 56.593 0.429 RESID 220 (L): CB 42.191 42.191 42.065 0.126 RESID 220 (L): H 7.679 7.679 7.459 0.220 RESID 221 (G): N 109.373 109.373 107.721 1.652 RESID 221 (G): CA 45.891 45.891 47.215 -1.324 RESID 221 (G): H 8.238 8.238 7.659 0.579 RESID 222 (Y): N 120.085 120.085 123.021 -2.936 RESID 222 (Y): HA 4.620 4.620 4.159 0.461 RESID 222 (Y): CA 56.143 56.143 61.760 -5.617 RESID 222 (Y): CB 40.049 40.049 38.674 1.375 RESID 222 (Y): H 8.044 8.044 7.704 0.340 RESID 223 (Y): N 119.228 119.228 118.963 0.265 RESID 223 (Y): HA 4.546 4.546 4.332 0.214 RESID 223 (Y): CA 56.038 56.038 60.253 -4.215 RESID 223 (Y): CB 38.632 38.632 38.355 0.277 RESID 223 (Y): H 8.289 8.289 7.983 0.306 RESID 224 (L): N 117.438 117.438 119.890 -2.452 RESID 224 (L): HA 4.149 4.149 3.984 0.165 RESID 224 (L): CA 56.911 56.911 57.133 -0.222 RESID 224 (L): H 7.549 7.549 7.423 0.126 RESID 225 (I): N 118.348 118.348 120.118 -1.770 RESID 225 (I): HA 4.285 4.285 3.515 0.770 RESID 225 (I): CA 62.342 62.342 65.615 -3.273 RESID 225 (I): CB 39.470 39.470 37.657 1.813 RESID 225 (I): H 8.042 8.042 7.745 0.297 RESID 226 (Q): N 123.870 123.870 117.744 6.126 RESID 226 (Q): HA 4.250 4.250 4.045 0.205 RESID 226 (Q): CA 55.817 55.817 58.416 -2.599 RESID 226 (Q): CB 29.373 29.373 28.954 0.419 RESID 226 (Q): H 8.251 8.251 7.395 0.856 RESID 227 (L): N 121.283 121.283 118.853 2.430 RESID 227 (L): CA 58.371 58.371 56.339 2.033 RESID 227 (L): CB 41.960 41.960 42.459 -0.499 RESID 227 (L): H 7.984 7.984 7.461 0.523 RESID 228 (Y): N 116.139 116.139 118.735 -2.596 RESID 228 (Y): HA 4.084 4.084 4.243 -0.159 RESID 228 (Y): CA 60.877 60.877 59.458 1.419 RESID 228 (Y): CB 38.764 38.764 38.013 0.751 RESID 228 (Y): H 8.030 8.030 7.684 0.346 RESID 229 (I): N 118.591 118.591 120.704 -2.113 RESID 229 (I): HA 3.863 3.863 3.881 -0.018 RESID 229 (I): H 8.001 8.001 7.642 0.359 RESID 230 (P): CA 63.656 63.656 65.962 -2.306 RESID 230 (P): CB 36.362 36.362 31.118 5.244 RESID 231 (S): N 115.673 115.673 114.611 1.062 RESID 231 (S): HA 4.510 4.510 4.153 0.357 RESID 231 (S): C 174.979 174.979 176.629 -1.650 RESID 231 (S): CA 58.951 58.951 62.485 -3.534 RESID 231 (S): CB 63.832 63.832 62.973 0.859 RESID 231 (S): H 8.375 8.375 7.621 0.754 RESID 232 (L): N 120.503 120.503 122.335 -1.832 RESID 232 (L): HA 4.341 4.341 3.983 0.358 RESID 232 (L): CA 56.563 56.563 57.184 -0.621 RESID 232 (L): H 8.006 8.006 8.183 -0.177 RESID 233 (L): N 122.005 122.005 121.122 0.883 RESID 233 (L): HA 4.252 4.252 4.036 0.216 RESID 233 (L): H 7.952 7.952 7.587 0.365 RESID 234 (I): N 120.294 120.294 117.820 2.474 RESID 234 (I): CA 63.411 63.411 64.913 -1.502 RESID 234 (I): CB 39.027 39.027 37.632 1.395 RESID 234 (I): H 7.754 7.754 8.190 -0.436 RESID 235 (V): N 118.367 118.367 120.194 -1.827 RESID 235 (V): HA 3.963 3.963 3.690 0.273 RESID 235 (V): CA 63.399 63.399 66.391 -2.991 RESID 235 (V): CB 32.095 32.095 31.333 0.762 RESID 235 (V): H 7.683 7.683 7.241 0.442 RESID 236 (I): N 117.354 117.354 119.571 -2.217 RESID 236 (I): HA 4.094 4.094 3.720 0.374 RESID 236 (I): C 177.696 177.696 178.048 -0.352 RESID 236 (I): CA 62.908 62.908 65.322 -2.414 RESID 236 (I): CB 38.860 38.860 38.009 0.851 RESID 236 (I): H 7.814 7.814 7.262 0.552 RESID 237 (L): N 120.129 120.129 118.827 1.302 RESID 237 (L): HA 4.251 4.251 4.092 0.159 RESID 237 (L): CA 57.993 57.993 57.439 0.554 RESID 237 (L): CB 39.423 39.423 41.337 -1.914 RESID 237 (L): H 8.360 8.360 7.851 0.509 RESID 238 (S): N 115.737 115.737 115.102 0.635 RESID 238 (S): HA 4.279 4.279 4.221 0.058 RESID 238 (S): CA 58.655 58.655 62.877 -4.222 RESID 238 (S): CB 64.044 64.044 63.109 0.935 RESID 238 (S): H 8.142 8.142 7.577 0.565 RESID 239 (W): N 118.826 118.826 121.917 -3.091 RESID 239 (W): HA 4.167 4.167 4.618 -0.451 RESID 239 (W): CA 57.868 57.868 60.767 -2.899 RESID 239 (W): CB 28.689 28.689 29.688 -0.999 RESID 239 (W): H 8.465 8.465 7.692 0.773 RESID 240 (I): N 118.365 118.365 115.891 2.474 RESID 240 (I): CA 62.055 62.055 64.417 -2.362 RESID 240 (I): H 8.257 8.257 7.695 0.562 RESID 241 (S): N 116.826 116.826 113.788 3.038 RESID 241 (S): HA 4.054 4.054 4.730 -0.676 RESID 241 (S): CA 58.995 58.995 59.545 -0.550 RESID 241 (S): CB 64.081 64.081 64.710 -0.629 RESID 241 (S): H 8.153 8.153 8.447 -0.294 RESID 242 (F): N 120.150 120.150 125.054 -4.904 RESID 242 (F): HA 4.401 4.401 4.263 0.138 RESID 242 (F): CA 56.617 56.617 60.290 -3.673 RESID 242 (F): CB 39.561 39.561 38.964 0.597 RESID 242 (F): H 8.232 8.232 8.191 0.041 RESID 243 (W): N 118.748 118.748 118.290 0.458 RESID 243 (W): HA 4.216 4.216 4.051 0.165 RESID 243 (W): CA 58.283 58.283 59.291 -1.008 RESID 243 (W): CB 28.817 28.817 28.012 0.805 RESID 243 (W): H 8.047 8.047 7.842 0.205 RESID 244 (I): N 120.549 120.549 118.454 2.095 RESID 244 (I): HA 4.660 4.660 3.631 1.029 RESID 244 (I): CA 60.804 60.804 60.737 0.067 RESID 244 (I): CB 38.530 38.530 39.011 -0.481 RESID 244 (I): H 8.237 8.237 7.261 0.976 RESID 245 (N): N 118.750 118.750 119.424 -0.674 RESID 245 (N): HA 4.633 4.633 4.485 0.148 RESID 245 (N): CA 53.779 53.779 55.514 -1.735 RESID 245 (N): CB 38.899 38.899 38.383 0.516 RESID 245 (N): H 8.143 8.143 8.088 0.055 RESID 246 (L): N 119.950 119.950 119.628 0.322 RESID 246 (L): HA 4.092 4.092 3.540 0.552 RESID 246 (L): CA 55.999 55.999 57.147 -1.148 RESID 246 (L): CB 43.200 43.200 41.522 1.678 RESID 246 (L): H 8.134 8.134 7.492 0.642 RESID 247 (D): N 117.584 117.584 114.334 3.250 RESID 247 (D): CA 55.299 55.299 54.959 0.340 RESID 247 (D): CB 38.271 38.271 42.117 -3.846 RESID 247 (D): H 8.102 8.102 7.382 0.720 RESID 248 (A): N 121.083 121.083 123.304 -2.221 RESID 248 (A): HA 4.063 4.063 4.053 0.010 RESID 248 (A): CA 54.203 54.203 54.205 -0.002 RESID 248 (A): CB 18.730 18.730 19.343 -0.613 RESID 248 (A): H 8.058 8.058 7.568 0.490 RESID 249 (A): N 120.786 120.786 117.334 3.452 RESID 249 (A): HA 4.219 4.219 4.644 -0.425 RESID 249 (A): CA 53.359 53.359 50.952 2.407 RESID 249 (A): CB 19.179 19.179 19.142 0.037 RESID 249 (A): H 7.819 7.819 7.400 0.419 RESID 250 (P): CA 63.103 63.103 64.653 -1.550 RESID 251 (A): N 121.017 121.017 122.265 -1.248 RESID 251 (A): HA 4.194 4.194 4.127 0.067 RESID 251 (A): CA 54.327 54.327 54.592 -0.265 RESID 251 (A): CB 19.300 19.300 18.444 0.856 RESID 251 (A): H 8.053 8.053 8.216 -0.163 RESID 252 (R): N 119.180 119.180 118.615 0.565 RESID 252 (R): HA 4.289 4.289 4.131 0.158 RESID 252 (R): CA 56.507 56.507 59.186 -2.679 RESID 252 (R): CB 39.423 39.423 30.418 9.005 RESID 252 (R): H 8.102 8.102 7.596 0.506 RESID 253 (V): N 118.180 118.180 116.841 1.339 RESID 253 (V): CA 63.356 63.356 64.984 -1.628 RESID 253 (V): CB 31.977 31.977 31.820 0.157 RESID 253 (V): H 7.680 7.680 7.300 0.380 RESID 254 (G): N 107.662 107.662 108.500 -0.838 RESID 254 (G): CA 46.533 46.533 47.345 -0.812 RESID 254 (G): H 8.310 8.310 8.518 -0.208 RESID 255 (L): N 121.288 121.288 121.206 0.082 RESID 255 (L): HA 4.370 4.370 4.233 0.137 RESID 255 (L): CA 57.285 57.285 56.905 0.380 RESID 255 (L): CB 42.635 42.635 42.056 0.579 RESID 255 (L): H 7.951 7.951 7.527 0.424 RESID 256 (G): N 109.115 109.115 107.330 1.785 RESID 256 (G): CA 45.803 45.803 46.822 -1.019 RESID 256 (G): H 8.252 8.252 7.591 0.661 RESID 257 (I): N 120.637 120.637 120.743 -0.106 RESID 257 (I): HA 4.660 4.660 3.899 0.761 RESID 257 (I): CA 65.238 65.238 64.071 1.167 RESID 257 (I): CB 41.815 41.815 38.322 3.493 RESID 257 (I): H 8.227 8.227 8.312 -0.085 RESID 258 (T): N 113.902 113.902 115.000 -1.098 RESID 258 (T): HA 4.664 4.664 4.213 0.451 RESID 258 (T): CA 66.103 66.103 65.741 0.362 RESID 258 (T): CB 71.769 71.769 68.368 3.401 RESID 258 (T): H 8.256 8.256 7.664 0.592 RESID 259 (T): N 118.720 118.720 117.691 1.029 RESID 259 (T): HA 4.254 4.254 4.234 0.020 RESID 259 (T): CB 70.305 70.305 68.735 1.570 RESID 259 (T): H 8.073 8.073 7.482 0.591 RESID 260 (V): N 117.858 117.858 122.270 -4.412 RESID 260 (V): HA 3.985 3.985 3.913 0.072 RESID 260 (V): CA 64.241 64.241 65.520 -1.279 RESID 260 (V): CB 32.207 32.207 31.764 0.444 RESID 260 (V): H 7.902 7.902 7.544 0.358 RESID 261 (L): N 120.433 120.433 118.635 1.798 RESID 261 (L): HA 3.947 3.947 4.144 -0.197 RESID 261 (L): CA 55.959 55.959 57.584 -1.625 RESID 261 (L): CB 39.500 39.500 41.957 -2.457 RESID 261 (L): H 8.307 8.307 7.515 0.792 RESID 262 (T): N 115.717 115.717 115.549 0.168 RESID 262 (T): HA 4.705 4.705 4.221 0.484 RESID 262 (T): CA 61.896 61.896 65.884 -3.988 RESID 262 (T): CB 69.819 69.819 68.932 0.887 RESID 262 (T): H 8.175 8.175 7.610 0.565 RESID 263 (L): N 121.864 121.864 121.496 0.368 RESID 263 (L): HA 3.970 3.970 4.313 -0.343 RESID 263 (L): CA 57.388 57.388 57.072 0.316 RESID 263 (L): CB 41.854 41.854 42.077 -0.223 RESID 263 (L): H 7.925 7.925 7.545 0.380 RESID 264 (T): N 109.105 109.105 115.575 -6.470 RESID 264 (T): HA 4.193 4.193 4.295 -0.102 RESID 264 (T): C 178.684 178.684 176.374 2.310 RESID 264 (T): CA 64.380 64.380 66.879 -2.499 RESID 264 (T): CB 68.879 68.879 69.017 -0.138 RESID 264 (T): H 7.919 7.919 7.650 0.269 RESID 265 (T): N 112.907 112.907 116.401 -3.494 RESID 265 (T): HA 4.366 4.366 4.064 0.302 RESID 265 (T): C 175.959 175.959 174.938 1.021 RESID 265 (T): CA 63.362 63.362 65.889 -2.527 RESID 265 (T): CB 69.856 69.856 68.832 1.024 RESID 265 (T): H 7.782 7.782 7.622 0.160 RESID 266 (Q): N 120.675 120.675 118.416 2.259 RESID 266 (Q): HA 4.383 4.383 4.284 0.099 RESID 266 (Q): C 175.667 175.667 178.341 -2.674 RESID 266 (Q): CA 56.451 56.451 58.000 -1.549 RESID 266 (Q): CB 29.312 29.312 29.185 0.127 RESID 266 (Q): H 8.018 8.018 7.633 0.385 RESID 267 (S): N 115.321 115.321 116.894 -1.573 RESID 267 (S): HA 4.649 4.649 4.326 0.323 RESID 267 (S): C 176.659 176.659 176.302 0.357 RESID 267 (S): CA 59.069 59.069 61.057 -1.988 RESID 267 (S): CB 63.864 63.864 62.740 1.124 RESID 267 (S): H 8.063 8.063 7.867 0.196 RESID 268 (S): N 116.990 116.990 116.306 0.684 RESID 268 (S): HA 4.446 4.446 4.318 0.128 RESID 268 (S): C 175.005 175.005 175.750 -0.745 RESID 268 (S): CA 58.974 58.974 59.260 -0.286 RESID 268 (S): CB 63.923 63.923 62.760 1.163 RESID 268 (S): H 8.205 8.205 7.588 0.617 RESID 269 (G): N 110.471 110.471 109.555 0.916 RESID 269 (G): C 175.374 175.374 175.462 -0.088 RESID 269 (G): CA 45.788 45.788 46.939 -1.151 RESID 269 (G): H 8.371 8.371 7.857 0.514 RESID 270 (S): N 115.418 115.418 115.274 0.144 RESID 270 (S): HA 4.478 4.478 4.465 0.013 RESID 270 (S): C 174.433 174.433 175.195 -0.762 RESID 270 (S): CA 58.744 58.744 59.173 -0.429 RESID 270 (S): CB 63.977 63.977 63.203 0.774 RESID 270 (S): H 8.065 8.065 7.828 0.237 RESID 271 (R): N 121.822 121.822 119.885 1.937 RESID 271 (R): HA 4.328 4.328 4.310 0.018 RESID 271 (R): C 174.588 174.588 175.926 -1.338 RESID 271 (R): CA 56.370 56.370 55.443 0.927 RESID 271 (R): CB 30.795 30.795 29.162 1.633 RESID 271 (R): H 8.225 8.225 7.222 1.003 RESID 272 (A): N 123.488 123.488 120.761 2.727 RESID 272 (A): HA 4.340 4.340 4.249 0.091 RESID 272 (A): C 175.948 175.948 178.109 -2.161 RESID 272 (A): CA 52.559 52.559 53.530 -0.971 RESID 272 (A): CB 19.420 19.420 18.829 0.591 RESID 272 (A): H 8.088 8.088 7.374 0.714 RESID 273 (S): N 113.942 113.942 113.003 0.939 RESID 273 (S): HA 4.348 4.348 4.545 -0.197 RESID 273 (S): C 176.784 176.784 175.011 1.773 RESID 273 (S): CA 57.889 57.889 58.736 -0.847 RESID 273 (S): CB 64.373 64.373 64.582 -0.209 RESID 273 (S): H 7.910 7.910 7.828 0.082 RESID 274 (L): N 122.723 122.723 123.995 -1.272 RESID 274 (L): HA 4.507 4.507 4.158 0.349 RESID 274 (L): C 173.635 173.635 175.484 -1.849 RESID 274 (L): CA 53.384 53.384 55.042 -1.658 RESID 274 (L): CB 42.149 42.149 42.080 0.069 RESID 274 (L): H 8.050 8.050 7.617 0.433 RESID 275 (P): CA 63.566 63.566 63.411 0.155 RESID 276 (K): N 117.423 117.423 113.902 3.521 RESID 276 (K): HA 4.263 4.263 3.892 0.371 RESID 276 (K): CA 56.564 56.564 57.369 -0.805 RESID 276 (K): H 8.326 8.326 8.053 0.273 RESID 277 (V): N 118.112 118.112 117.911 0.201 RESID 277 (V): HA 3.918 3.918 3.765 0.153 RESID 277 (V): CA 63.931 63.931 66.727 -2.796 RESID 277 (V): CB 32.102 32.102 31.379 0.723 RESID 277 (V): H 7.885 7.885 8.121 -0.236 RESID 278 (S): N 117.266 117.266 114.335 2.931 RESID 278 (S): HA 4.420 4.420 4.192 0.228 RESID 278 (S): CA 58.903 58.903 61.323 -2.420 RESID 278 (S): CB 64.078 64.078 62.774 1.304 RESID 278 (S): H 8.318 8.318 8.384 -0.066 RESID 279 (Y): N 118.921 118.921 122.859 -3.938 RESID 279 (Y): HA 3.959 3.959 4.131 -0.172 RESID 279 (Y): CA 58.518 58.518 60.970 -2.452 RESID 279 (Y): H 8.199 8.199 7.975 0.224 RESID 280 (V): N 116.581 116.581 118.985 -2.404 RESID 280 (V): HA 3.965 3.965 3.422 0.543 RESID 280 (V): CA 63.184 63.184 67.167 -3.983 RESID 280 (V): H 7.809 7.809 8.469 -0.660 RESID 281 (K): N 119.781 119.781 119.003 0.778 RESID 281 (K): HA 4.312 4.312 3.929 0.383 RESID 281 (K): CA 57.374 57.374 59.324 -1.950 RESID 281 (K): CB 32.374 32.374 32.178 0.196 RESID 281 (K): H 7.798 7.798 7.508 0.290 RESID 282 (A): N 121.141 121.141 121.105 0.036 RESID 282 (A): HA 4.385 4.385 4.245 0.140 RESID 282 (A): C 174.646 174.646 179.849 -5.203 RESID 282 (A): CA 55.361 55.361 54.552 0.809 RESID 282 (A): CB 19.618 19.618 18.341 1.277 RESID 282 (A): H 7.768 7.768 7.571 0.197 RESID 283 (I): N 120.094 120.094 118.443 1.651 RESID 283 (I): HA 4.027 4.027 3.566 0.461 RESID 283 (I): CA 62.476 62.476 65.402 -2.926 RESID 283 (I): CB 39.350 39.350 37.697 1.653 RESID 283 (I): H 8.121 8.121 7.889 0.232 RESID 284 (D): N 118.609 118.609 120.326 -1.717 RESID 284 (D): CA 53.754 53.754 57.237 -3.483 RESID 284 (D): CB 39.408 39.408 40.844 -1.436 RESID 284 (D): H 8.241 8.241 7.600 0.641 RESID 285 (I): N 120.285 120.285 117.261 3.024 RESID 285 (I): HA 4.007 4.007 4.140 -0.133 RESID 285 (I): CA 65.812 65.812 62.492 3.320 RESID 285 (I): CB 39.341 39.341 38.532 0.809 RESID 285 (I): H 8.339 8.339 7.177 1.162 RESID 286 (W): N 120.674 120.674 122.366 -1.692 RESID 286 (W): HA 4.647 4.647 4.507 0.140 RESID 286 (W): CB 29.407 29.407 29.502 -0.095 RESID 286 (W): H 8.332 8.332 7.859 0.473 RESID 287 (L): N 119.045 119.045 119.031 0.014 RESID 287 (L): HA 4.033 4.033 4.282 -0.249 RESID 287 (L): H 8.306 8.306 7.713 0.593 RESID 288 (A): N 120.759 120.759 120.917 -0.158 RESID 288 (A): CA 54.020 54.020 53.584 0.436 RESID 288 (A): CB 19.285 19.285 20.209 -0.924 RESID 288 (A): H 7.706 7.706 7.523 0.183 RESID 289 (V): N 117.730 117.730 117.556 0.174 RESID 289 (V): H 7.653 7.653 7.367 0.286 RESID 290 (C): N 118.044 118.044 117.442 0.602 RESID 290 (C): HA 4.496 4.496 4.301 0.195 RESID 290 (C): H 8.364 8.364 7.542 0.822 RESID 291 (L): N 120.187 120.187 122.835 -2.648 RESID 291 (L): HA 4.276 4.276 4.254 0.022 RESID 291 (L): H 8.001 8.001 7.682 0.319 RESID 292 (L): N 120.869 120.869 118.738 2.131 RESID 292 (L): HA 4.292 4.292 3.961 0.331 RESID 292 (L): CA 55.981 55.981 58.005 -2.024 RESID 292 (L): CB 39.198 39.198 41.738 -2.540 RESID 292 (L): H 8.148 8.148 8.132 0.016 RESID 293 (F): N 119.694 119.694 119.157 0.537 RESID 293 (F): HA 4.442 4.442 4.145 0.297 RESID 293 (F): CB 39.154 39.154 39.153 0.001 RESID 293 (F): H 8.302 8.302 7.488 0.814 RESID 294 (V): N 116.903 116.903 118.739 -1.836 RESID 294 (V): H 7.644 7.644 7.533 0.111 RESID 295 (F): N 117.210 117.210 122.171 -4.961 RESID 295 (F): HA 3.210 3.210 4.116 -0.906 RESID 295 (F): CA 55.332 55.332 61.233 -5.901 RESID 295 (F): CB 35.932 35.932 38.747 -2.815 RESID 295 (F): H 8.197 8.197 7.784 0.413 RESID 296 (S): N 115.617 115.617 114.358 1.259 RESID 296 (S): CA 58.263 58.263 60.656 -2.393 RESID 296 (S): CB 64.048 64.048 61.763 2.285 RESID 296 (S): H 8.405 8.405 7.415 0.990 RESID 297 (A): N 122.102 122.102 122.285 -0.183 RESID 297 (A): HA 3.996 3.996 4.052 -0.056 RESID 297 (A): CA 54.614 54.614 54.101 0.513 RESID 297 (A): CB 16.580 16.580 18.020 -1.440 RESID 297 (A): H 8.279 8.279 6.930 1.349 RESID 298 (L): N 120.966 120.966 119.695 1.271 RESID 298 (L): HA 4.202 4.202 4.179 0.023 RESID 298 (L): CA 54.066 54.066 57.316 -3.250 RESID 298 (L): CB 41.582 41.582 42.175 -0.593 RESID 298 (L): H 7.851 7.851 7.270 0.581 RESID 299 (L): N 119.105 119.105 119.295 -0.190 RESID 299 (L): HA 4.029 4.029 3.923 0.106 RESID 299 (L): H 8.176 8.176 7.584 0.592 RESID 300 (E): N 118.513 118.513 119.426 -0.913 RESID 300 (E): HA 4.233 4.233 4.225 0.008 RESID 300 (E): CA 57.204 57.204 58.895 -1.691 RESID 300 (E): CB 28.883 28.883 29.778 -0.895 RESID 300 (E): H 7.992 7.992 7.751 0.241 RESID 301 (Y): N 119.370 119.370 119.373 -0.003 RESID 301 (Y): HA 4.313 4.313 4.363 -0.050 RESID 301 (Y): CA 57.987 57.987 60.862 -2.875 RESID 301 (Y): H 8.105 8.105 7.812 0.293 RESID 302 (A): N 122.939 122.939 120.285 2.654 RESID 302 (A): HA 4.241 4.241 4.481 -0.240 RESID 302 (A): CA 53.358 53.358 53.332 0.026 RESID 302 (A): CB 19.058 19.058 18.589 0.469 RESID 302 (A): H 8.069 8.069 7.620 0.449 RESID 303 (A): N 121.785 121.785 122.655 -0.870 RESID 303 (A): HA 4.340 4.340 4.256 0.084 RESID 303 (A): CA 55.572 55.572 54.969 0.603 RESID 303 (A): CB 19.446 19.446 18.295 1.151 RESID 303 (A): H 7.977 7.977 7.377 0.600 RESID 304 (V): N 117.994 117.994 117.651 0.343 RESID 304 (V): HA 4.207 4.207 3.565 0.642 RESID 304 (V): H 7.889 7.889 7.616 0.273 RESID 305 (N): N 119.445 119.445 117.733 1.712 RESID 305 (N): HA 4.236 4.236 4.653 -0.417 RESID 305 (N): CA 53.620 53.620 55.731 -2.111 RESID 305 (N): CB 39.530 39.530 38.684 0.846 RESID 305 (N): H 8.232 8.232 8.490 -0.258 RESID 306 (F): N 120.025 120.025 120.508 -0.483 RESID 306 (F): HA 4.161 4.161 4.474 -0.313 RESID 306 (F): CA 56.316 56.316 60.150 -3.834 RESID 306 (F): CB 38.932 38.932 39.216 -0.284 RESID 306 (F): H 8.081 8.081 7.679 0.402 RESID 307 (V): N 117.925 117.925 119.201 -1.276 RESID 307 (V): HA 4.257 4.257 3.756 0.501 RESID 307 (V): CA 64.458 64.458 65.928 -1.470 RESID 307 (V): CB 32.181 32.181 31.019 1.162 RESID 307 (V): H 7.919 7.919 7.570 0.349 RESID 308 (S): N 117.306 117.306 113.991 3.315 RESID 308 (S): HA 4.339 4.339 4.206 0.133 RESID 308 (S): CA 58.727 58.727 60.829 -2.102 RESID 308 (S): CB 63.974 63.974 62.835 1.139 RESID 308 (S): H 7.811 7.811 8.325 -0.514 RESID 309 (R): N 122.708 122.708 119.380 3.328 RESID 309 (R): CA 55.923 55.923 57.042 -1.119 RESID 309 (R): CB 31.028 31.028 30.273 0.755 RESID 309 (R): H 8.189 8.189 7.393 0.796 RESID 310 (Q): N 120.667 120.667 116.168 4.499 RESID 310 (Q): CA 55.880 55.880 57.020 -1.140 RESID 310 (Q): CB 29.072 29.072 27.449 1.623 RESID 310 (Q): H 8.318 8.318 8.129 0.189 RESID 311 (R): N 120.231 120.231 118.571 1.660 RESID 311 (R): HA 3.946 3.946 4.032 -0.086 RESID 311 (R): CA 56.860 56.860 58.849 -1.989 RESID 311 (R): CB 32.963 32.963 30.560 2.403 RESID 311 (R): H 7.964 7.964 8.104 -0.140 RESID 312 (E): N 121.301 121.301 113.899 7.402 RESID 312 (E): HA 4.660 4.660 4.191 0.469 RESID 312 (E): CA 58.039 58.039 56.634 1.405 RESID 312 (E): H 8.657 8.657 8.093 0.564 RESID 313 (F): N 118.725 118.725 121.122 -2.397 RESID 313 (F): HA 4.224 4.224 4.211 0.013 RESID 313 (F): CA 48.728 48.728 60.458 -11.730 RESID 313 (F): CB 39.520 39.520 39.212 0.309 RESID 313 (F): H 8.010 8.010 8.008 0.002 RESID 314 (G): N 108.851 108.851 104.656 4.195 RESID 314 (G): C 176.045 176.045 176.110 -0.065 RESID 314 (G): CA 45.769 45.769 44.858 0.911 RESID 314 (G): H 8.105 8.105 7.962 0.143 RESID 315 (G): N 108.397 108.397 109.650 -1.253 RESID 315 (G): CA 46.201 46.201 46.527 -0.326 RESID 315 (G): H 8.427 8.427 8.906 -0.479 RESID 316 (G): N 108.034 108.034 108.885 -0.851 RESID 316 (G): CA 45.878 45.878 44.828 1.050 RESID 316 (G): H 8.163 8.163 8.275 -0.112 RESID 317 (G): N 109.266 109.266 108.931 0.335 RESID 317 (G): CA 46.344 46.344 44.316 2.028 RESID 317 (G): H 8.483 8.483 7.930 0.553 N HA C CA CB H RESID 217 (E): 1.869 ----- -5.133 -0.959 -0.821 0.726 RESID 218 (R): -0.960 0.032 ----- -0.859 3.602 -0.385 RESID 219 (Q): 1.154 0.083 ----- -2.496 0.913 -0.438 RESID 220 (L): -0.775 -0.134 0.596 0.429 0.126 0.220 RESID 221 (G): 1.652 ----- ----- -1.324 ----- 0.579 RESID 222 (Y): -2.936 0.461 ----- -5.617 1.375 0.340 RESID 223 (Y): 0.265 0.214 ----- -4.215 0.277 0.306 RESID 224 (L): -2.452 0.165 ----- -0.222 ----- 0.126 RESID 225 (I): -1.770 0.770 ----- -3.273 1.813 0.297 RESID 226 (Q): 6.126 0.205 ----- -2.599 0.419 0.856 RESID 227 (L): 2.430 ----- ----- 2.033 -0.499 0.523 RESID 228 (Y): -2.596 -0.159 ----- 1.419 0.751 0.346 RESID 229 (I): -2.113 -0.018 ----- ----- ----- 0.359 RESID 230 (P): ----- ----- ----- -2.306 5.244 ----- RESID 231 (S): 1.062 0.357 -1.650 -3.534 0.859 0.754 RESID 232 (L): -1.832 0.358 ----- -0.621 ----- -0.177 RESID 233 (L): 0.883 0.216 ----- ----- ----- 0.365 RESID 234 (I): 2.474 ----- ----- -1.502 1.395 -0.436 RESID 235 (V): -1.827 0.273 ----- -2.991 0.762 0.442 RESID 236 (I): -2.217 0.374 -0.352 -2.414 0.851 0.552 RESID 237 (L): 1.302 0.159 ----- 0.554 -1.914 0.509 RESID 238 (S): 0.635 0.058 ----- -4.222 0.935 0.565 RESID 239 (W): -3.091 -0.451 ----- -2.899 -0.999 0.773 RESID 240 (I): 2.474 ----- ----- -2.362 ----- 0.562 RESID 241 (S): 3.038 -0.676 ----- -0.550 -0.629 -0.294 RESID 242 (F): -4.904 0.138 ----- -3.673 0.597 0.041 RESID 243 (W): 0.458 0.165 ----- -1.008 0.805 0.205 RESID 244 (I): 2.095 1.029 ----- 0.067 -0.481 0.976 RESID 245 (N): -0.674 0.148 ----- -1.735 0.516 0.055 RESID 246 (L): 0.322 0.552 ----- -1.148 1.678 0.642 RESID 247 (D): 3.250 ----- ----- 0.340 -3.846 0.720 RESID 248 (A): -2.221 0.010 ----- -0.002 -0.613 0.490 RESID 249 (A): 3.452 -0.425 ----- 2.407 0.037 0.419 RESID 250 (P): ----- ----- ----- -1.550 ----- ----- RESID 251 (A): -1.248 0.067 ----- -0.265 0.856 -0.163 RESID 252 (R): 0.565 0.158 ----- -2.679 9.005 0.506 RESID 253 (V): 1.339 ----- ----- -1.628 0.157 0.380 RESID 254 (G): -0.838 ----- ----- -0.812 ----- -0.208 RESID 255 (L): 0.082 0.137 ----- 0.380 0.579 0.424 RESID 256 (G): 1.785 ----- ----- -1.019 ----- 0.661 RESID 257 (I): -0.106 0.761 ----- 1.167 3.493 -0.085 RESID 258 (T): -1.098 0.451 ----- 0.362 3.401 0.592 RESID 259 (T): 1.029 0.020 ----- ----- 1.570 0.591 RESID 260 (V): -4.412 0.072 ----- -1.279 0.444 0.358 RESID 261 (L): 1.798 -0.197 ----- -1.625 -2.457 0.792 RESID 262 (T): 0.168 0.484 ----- -3.988 0.887 0.565 RESID 263 (L): 0.368 -0.343 ----- 0.316 -0.223 0.380 RESID 264 (T): -6.470 -0.102 2.310 -2.499 -0.138 0.269 RESID 265 (T): -3.494 0.302 1.021 -2.527 1.024 0.160 RESID 266 (Q): 2.259 0.099 -2.674 -1.549 0.127 0.385 RESID 267 (S): -1.573 0.323 0.357 -1.988 1.124 0.196 RESID 268 (S): 0.684 0.128 -0.745 -0.286 1.163 0.617 RESID 269 (G): 0.916 ----- -0.088 -1.151 ----- 0.514 RESID 270 (S): 0.144 0.013 -0.762 -0.429 0.774 0.237 RESID 271 (R): 1.937 0.018 -1.338 0.927 1.633 1.003 RESID 272 (A): 2.727 0.091 -2.161 -0.971 0.591 0.714 RESID 273 (S): 0.939 -0.197 1.773 -0.847 -0.209 0.082 RESID 274 (L): -1.272 0.349 -1.849 -1.658 0.069 0.433 RESID 275 (P): ----- ----- ----- 0.155 ----- ----- RESID 276 (K): 3.521 0.371 ----- -0.805 ----- 0.273 RESID 277 (V): 0.201 0.153 ----- -2.796 0.723 -0.236 RESID 278 (S): 2.931 0.228 ----- -2.420 1.304 -0.066 RESID 279 (Y): -3.938 -0.172 ----- -2.452 ----- 0.224 RESID 280 (V): -2.404 0.543 ----- -3.983 ----- -0.660 RESID 281 (K): 0.778 0.383 ----- -1.950 0.196 0.290 RESID 282 (A): 0.036 0.140 -5.203 0.809 1.277 0.197 RESID 283 (I): 1.651 0.461 ----- -2.926 1.653 0.232 RESID 284 (D): -1.717 ----- ----- -3.483 -1.436 0.641 RESID 285 (I): 3.024 -0.133 ----- 3.320 0.809 1.162 RESID 286 (W): -1.692 0.140 ----- ----- -0.095 0.473 RESID 287 (L): 0.014 -0.249 ----- ----- ----- 0.593 RESID 288 (A): -0.158 ----- ----- 0.436 -0.924 0.183 RESID 289 (V): 0.174 ----- ----- ----- ----- 0.286 RESID 290 (C): 0.602 0.195 ----- ----- ----- 0.822 RESID 291 (L): -2.648 0.022 ----- ----- ----- 0.319 RESID 292 (L): 2.131 0.331 ----- -2.024 -2.540 0.016 RESID 293 (F): 0.537 0.297 ----- ----- 0.001 0.814 RESID 294 (V): -1.836 ----- ----- ----- ----- 0.111 RESID 295 (F): -4.961 -0.906 ----- -5.901 -2.815 0.413 RESID 296 (S): 1.259 ----- ----- -2.393 2.285 0.990 RESID 297 (A): -0.183 -0.056 ----- 0.513 -1.440 1.349 RESID 298 (L): 1.271 0.023 ----- -3.250 -0.593 0.581 RESID 299 (L): -0.190 0.106 ----- ----- ----- 0.592 RESID 300 (E): -0.913 0.008 ----- -1.691 -0.895 0.241 RESID 301 (Y): -0.003 -0.050 ----- -2.875 ----- 0.293 RESID 302 (A): 2.654 -0.240 ----- 0.026 0.469 0.449 RESID 303 (A): -0.870 0.084 ----- 0.603 1.151 0.600 RESID 304 (V): 0.343 0.642 ----- ----- ----- 0.273 RESID 305 (N): 1.712 -0.417 ----- -2.111 0.846 -0.258 RESID 306 (F): -0.483 -0.313 ----- -3.834 -0.284 0.402 RESID 307 (V): -1.276 0.501 ----- -1.470 1.162 0.349 RESID 308 (S): 3.315 0.133 ----- -2.102 1.139 -0.514 RESID 309 (R): 3.328 ----- ----- -1.119 0.755 0.796 RESID 310 (Q): 4.499 ----- ----- -1.140 1.623 0.189 RESID 311 (R): 1.660 -0.086 ----- -1.989 2.403 -0.140 RESID 312 (E): 7.402 0.469 ----- 1.405 ----- 0.564 RESID 313 (F): -2.397 0.013 ----- -11.730 0.309 0.002 RESID 314 (G): 4.195 ----- -0.065 0.911 ----- 0.143 RESID 315 (G): -1.253 ----- ----- -0.326 ----- -0.479 RESID 316 (G): -0.851 ----- ----- 1.050 ----- -0.112 RESID 317 (G): 0.335 ----- ----- 2.028 ----- 0.553 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 99 Average Difference: -0.221 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 94 Average Difference: -0.126 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 2.229 ppm Count: 17 Average Difference: 0.939 +/- 2.084 ppm DATA CS_STAT_INFO CA RMS: 2.483 ppm Count: 90 Average Difference: 1.374 +/- 2.080 ppm DATA CS_STAT_INFO CB RMS: 1.830 ppm Count: 75 Average Difference: -0.613 +/- 1.736 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 99 Average Difference: -0.342 +/- 0.376 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 116.210 4.033 RESID 216 (L): HA 3.923 3.923 4.705 -0.782 RESID 216 (L): CA 55.258 55.258 55.199 0.059 RESID 216 (L): CB 42.751 42.751 41.607 1.144 RESID 216 (L): H 8.374 8.374 7.802 0.572 RESID 217 (E): N 123.161 123.161 122.646 0.515 RESID 217 (E): C 173.165 173.165 178.032 -4.867 RESID 217 (E): CA 57.383 57.383 57.928 -0.545 RESID 217 (E): CB 29.126 29.126 29.770 -0.644 RESID 217 (E): H 8.803 8.803 8.728 0.075 RESID 218 (R): N 118.419 118.419 118.859 -0.440 RESID 218 (R): HA 4.291 4.291 4.195 0.096 RESID 218 (R): CA 55.929 55.929 57.771 -1.842 RESID 218 (R): CB 32.620 32.620 29.734 2.886 RESID 218 (R): H 8.145 8.145 8.401 -0.256 RESID 219 (Q): N 118.780 118.780 116.572 2.208 RESID 219 (Q): HA 4.151 4.151 4.454 -0.303 RESID 219 (Q): CA 56.285 56.285 55.775 0.510 RESID 219 (Q): CB 28.855 28.855 29.159 -0.304 RESID 219 (Q): H 7.933 7.933 7.756 0.177 RESID 220 (L): N 117.836 117.836 120.402 -2.566 RESID 220 (L): HA 4.197 4.197 4.400 -0.203 RESID 220 (L): C 179.480 179.480 178.630 0.850 RESID 220 (L): CA 57.022 57.022 56.182 0.840 RESID 220 (L): CB 42.191 42.191 42.638 -0.447 RESID 220 (L): H 7.679 7.679 7.849 -0.170 RESID 221 (G): N 109.373 109.373 108.005 1.368 RESID 221 (G): CA 45.891 45.891 47.368 -1.477 RESID 221 (G): H 8.238 8.238 8.277 -0.039 RESID 222 (Y): N 120.085 120.085 121.745 -1.660 RESID 222 (Y): HA 4.620 4.620 4.253 0.367 RESID 222 (Y): CA 56.143 56.143 60.416 -4.273 RESID 222 (Y): CB 40.049 40.049 38.538 1.512 RESID 222 (Y): H 8.044 8.044 7.653 0.391 RESID 223 (Y): N 119.228 119.228 120.015 -0.787 RESID 223 (Y): HA 4.546 4.546 4.413 0.133 RESID 223 (Y): CA 56.038 56.038 59.032 -2.994 RESID 223 (Y): CB 38.632 38.632 38.658 -0.026 RESID 223 (Y): H 8.289 8.289 8.078 0.211 RESID 224 (L): N 117.438 117.438 120.276 -2.838 RESID 224 (L): HA 4.149 4.149 4.025 0.124 RESID 224 (L): CA 56.911 56.911 57.380 -0.469 RESID 224 (L): H 7.549 7.549 7.378 0.171 RESID 225 (I): N 118.348 118.348 120.363 -2.015 RESID 225 (I): HA 4.285 4.285 3.468 0.817 RESID 225 (I): CA 62.342 62.342 65.601 -3.259 RESID 225 (I): CB 39.470 39.470 37.760 1.710 RESID 225 (I): H 8.042 8.042 7.691 0.351 RESID 226 (Q): N 123.870 123.870 117.772 6.098 RESID 226 (Q): HA 4.250 4.250 4.152 0.098 RESID 226 (Q): CA 55.817 55.817 58.274 -2.457 RESID 226 (Q): CB 29.373 29.373 29.087 0.286 RESID 226 (Q): H 8.251 8.251 7.593 0.658 RESID 227 (L): N 121.283 121.283 118.903 2.380 RESID 227 (L): CA 58.371 58.371 56.327 2.044 RESID 227 (L): CB 41.960 41.960 42.414 -0.454 RESID 227 (L): H 7.984 7.984 7.507 0.477 RESID 228 (Y): N 116.139 116.139 119.200 -3.061 RESID 228 (Y): HA 4.084 4.084 4.198 -0.114 RESID 228 (Y): CA 60.877 60.877 59.728 1.149 RESID 228 (Y): CB 38.764 38.764 37.904 0.860 RESID 228 (Y): H 8.030 8.030 7.603 0.427 RESID 229 (I): N 118.591 118.591 120.389 -1.798 RESID 229 (I): HA 3.863 3.863 3.800 0.063 RESID 229 (I): H 8.001 8.001 7.603 0.398 RESID 230 (P): CA 63.656 63.656 66.044 -2.388 RESID 230 (P): CB 36.362 36.362 31.024 5.338 RESID 231 (S): N 115.673 115.673 113.919 1.754 RESID 231 (S): HA 4.510 4.510 4.070 0.440 RESID 231 (S): C 174.979 174.979 176.540 -1.561 RESID 231 (S): CA 58.951 58.951 61.033 -2.082 RESID 231 (S): CB 63.832 63.832 62.795 1.037 RESID 231 (S): H 8.375 8.375 7.499 0.876 RESID 232 (L): N 120.503 120.503 121.418 -0.915 RESID 232 (L): HA 4.341 4.341 3.901 0.440 RESID 232 (L): CA 56.563 56.563 57.139 -0.576 RESID 232 (L): H 8.006 8.006 7.945 0.061 RESID 233 (L): N 122.005 122.005 120.843 1.162 RESID 233 (L): HA 4.252 4.252 4.075 0.177 RESID 233 (L): H 7.952 7.952 7.623 0.329 RESID 234 (I): N 120.294 120.294 118.405 1.889 RESID 234 (I): CA 63.411 63.411 64.291 -0.880 RESID 234 (I): CB 39.027 39.027 38.100 0.927 RESID 234 (I): H 7.754 7.754 7.966 -0.212 RESID 235 (V): N 118.367 118.367 119.917 -1.550 RESID 235 (V): HA 3.963 3.963 3.521 0.442 RESID 235 (V): CA 63.399 63.399 66.502 -3.103 RESID 235 (V): CB 32.095 32.095 31.383 0.712 RESID 235 (V): H 7.683 7.683 7.220 0.463 RESID 236 (I): N 117.354 117.354 119.134 -1.780 RESID 236 (I): HA 4.094 4.094 3.577 0.517 RESID 236 (I): C 177.696 177.696 177.966 -0.270 RESID 236 (I): CA 62.908 62.908 65.155 -2.247 RESID 236 (I): CB 38.860 38.860 37.768 1.092 RESID 236 (I): H 7.814 7.814 7.242 0.572 RESID 237 (L): N 120.129 120.129 118.847 1.282 RESID 237 (L): HA 4.251 4.251 4.134 0.117 RESID 237 (L): CA 57.993 57.993 57.269 0.724 RESID 237 (L): CB 39.423 39.423 40.406 -0.983 RESID 237 (L): H 8.360 8.360 7.790 0.570 RESID 238 (S): N 115.737 115.737 115.611 0.126 RESID 238 (S): HA 4.279 4.279 4.295 -0.016 RESID 238 (S): CA 58.655 58.655 62.510 -3.855 RESID 238 (S): CB 64.044 64.044 62.863 1.181 RESID 238 (S): H 8.142 8.142 7.507 0.635 RESID 239 (W): N 118.826 118.826 121.628 -2.802 RESID 239 (W): HA 4.167 4.167 4.701 -0.534 RESID 239 (W): CA 57.868 57.868 59.547 -1.679 RESID 239 (W): CB 28.689 28.689 29.260 -0.571 RESID 239 (W): H 8.465 8.465 7.668 0.797 RESID 240 (I): N 118.365 118.365 116.995 1.370 RESID 240 (I): CA 62.055 62.055 64.025 -1.970 RESID 240 (I): H 8.257 8.257 7.796 0.461 RESID 241 (S): N 116.826 116.826 114.898 1.928 RESID 241 (S): HA 4.054 4.054 4.686 -0.632 RESID 241 (S): CA 58.995 58.995 60.625 -1.630 RESID 241 (S): CB 64.081 64.081 64.538 -0.457 RESID 241 (S): H 8.153 8.153 8.556 -0.403 RESID 242 (F): N 120.150 120.150 124.632 -4.482 RESID 242 (F): HA 4.401 4.401 4.400 0.001 RESID 242 (F): CA 56.617 56.617 59.805 -3.188 RESID 242 (F): CB 39.561 39.561 39.155 0.406 RESID 242 (F): H 8.232 8.232 8.302 -0.070 RESID 243 (W): N 118.748 118.748 119.215 -0.467 RESID 243 (W): HA 4.216 4.216 4.291 -0.075 RESID 243 (W): CA 58.283 58.283 59.564 -1.281 RESID 243 (W): CB 28.817 28.817 28.319 0.498 RESID 243 (W): H 8.047 8.047 8.168 -0.121 RESID 244 (I): N 120.549 120.549 117.108 3.441 RESID 244 (I): HA 4.660 4.660 3.611 1.049 RESID 244 (I): CA 60.804 60.804 61.045 -0.242 RESID 244 (I): CB 38.530 38.530 38.489 0.041 RESID 244 (I): H 8.237 8.237 7.091 1.146 RESID 245 (N): N 118.750 118.750 119.474 -0.724 RESID 245 (N): HA 4.633 4.633 4.552 0.081 RESID 245 (N): CA 53.779 53.779 55.093 -1.314 RESID 245 (N): CB 38.899 38.899 38.067 0.832 RESID 245 (N): H 8.143 8.143 8.127 0.016 RESID 246 (L): N 119.950 119.950 119.668 0.282 RESID 246 (L): HA 4.092 4.092 3.302 0.790 RESID 246 (L): CA 55.999 55.999 56.924 -0.925 RESID 246 (L): CB 43.200 43.200 41.556 1.643 RESID 246 (L): H 8.134 8.134 7.255 0.879 RESID 247 (D): N 117.584 117.584 114.471 3.113 RESID 247 (D): CA 55.299 55.299 55.050 0.249 RESID 247 (D): CB 38.271 38.271 41.544 -3.273 RESID 247 (D): H 8.102 8.102 7.367 0.735 RESID 248 (A): N 121.083 121.083 122.683 -1.600 RESID 248 (A): HA 4.063 4.063 4.079 -0.016 RESID 248 (A): CA 54.203 54.203 54.080 0.123 RESID 248 (A): CB 18.730 18.730 19.293 -0.563 RESID 248 (A): H 8.058 8.058 7.589 0.469 RESID 249 (A): N 120.786 120.786 117.399 3.387 RESID 249 (A): HA 4.219 4.219 4.657 -0.438 RESID 249 (A): CA 53.359 53.359 50.927 2.432 RESID 249 (A): CB 19.179 19.179 19.153 0.026 RESID 249 (A): H 7.819 7.819 7.425 0.394 RESID 250 (P): CA 63.103 63.103 64.667 -1.564 RESID 251 (A): N 121.017 121.017 122.661 -1.644 RESID 251 (A): HA 4.194 4.194 4.089 0.105 RESID 251 (A): CA 54.327 54.327 54.814 -0.487 RESID 251 (A): CB 19.300 19.300 18.321 0.979 RESID 251 (A): H 8.053 8.053 8.181 -0.128 RESID 252 (R): N 119.180 119.180 117.759 1.421 RESID 252 (R): HA 4.289 4.289 4.127 0.162 RESID 252 (R): CA 56.507 56.507 59.089 -2.582 RESID 252 (R): CB 39.423 39.423 30.344 9.079 RESID 252 (R): H 8.102 8.102 7.652 0.450 RESID 253 (V): N 118.180 118.180 117.914 0.266 RESID 253 (V): CA 63.356 63.356 64.582 -1.226 RESID 253 (V): CB 31.977 31.977 31.791 0.186 RESID 253 (V): H 7.680 7.680 7.498 0.182 RESID 254 (G): N 107.662 107.662 108.622 -0.960 RESID 254 (G): CA 46.533 46.533 47.300 -0.767 RESID 254 (G): H 8.310 8.310 8.452 -0.142 RESID 255 (L): N 121.288 121.288 121.257 0.031 RESID 255 (L): HA 4.370 4.370 4.220 0.150 RESID 255 (L): CA 57.285 57.285 57.050 0.235 RESID 255 (L): CB 42.635 42.635 42.034 0.601 RESID 255 (L): H 7.951 7.951 7.529 0.422 RESID 256 (G): N 109.115 109.115 107.157 1.958 RESID 256 (G): CA 45.803 45.803 46.769 -0.966 RESID 256 (G): H 8.252 8.252 7.593 0.659 RESID 257 (I): N 120.637 120.637 120.713 -0.076 RESID 257 (I): HA 4.660 4.660 3.876 0.784 RESID 257 (I): CA 65.238 65.238 63.886 1.352 RESID 257 (I): CB 41.815 41.815 38.273 3.542 RESID 257 (I): H 8.227 8.227 8.046 0.181 RESID 258 (T): N 113.902 113.902 115.145 -1.243 RESID 258 (T): HA 4.664 4.664 4.242 0.422 RESID 258 (T): CA 66.103 66.103 65.979 0.124 RESID 258 (T): CB 71.769 71.769 68.833 2.936 RESID 258 (T): H 8.256 8.256 7.605 0.651 RESID 259 (T): N 118.720 118.720 118.667 0.053 RESID 259 (T): HA 4.254 4.254 4.189 0.065 RESID 259 (T): CB 70.305 70.305 68.791 1.514 RESID 259 (T): H 8.073 8.073 7.495 0.578 RESID 260 (V): N 117.858 117.858 121.603 -3.745 RESID 260 (V): HA 3.985 3.985 3.819 0.166 RESID 260 (V): CA 64.241 64.241 65.823 -1.582 RESID 260 (V): CB 32.207 32.207 31.712 0.495 RESID 260 (V): H 7.902 7.902 7.520 0.382 RESID 261 (L): N 120.433 120.433 118.826 1.607 RESID 261 (L): HA 3.947 3.947 4.191 -0.244 RESID 261 (L): CA 55.959 55.959 57.584 -1.625 RESID 261 (L): CB 39.500 39.500 42.052 -2.552 RESID 261 (L): H 8.307 8.307 7.501 0.806 RESID 262 (T): N 115.717 115.717 115.517 0.200 RESID 262 (T): HA 4.705 4.705 4.263 0.442 RESID 262 (T): CA 61.896 61.896 65.687 -3.791 RESID 262 (T): CB 69.819 69.819 68.745 1.074 RESID 262 (T): H 8.175 8.175 7.641 0.534 RESID 263 (L): N 121.864 121.864 121.015 0.849 RESID 263 (L): HA 3.970 3.970 4.282 -0.312 RESID 263 (L): CA 57.388 57.388 57.122 0.266 RESID 263 (L): CB 41.854 41.854 41.823 0.031 RESID 263 (L): H 7.925 7.925 7.513 0.412 RESID 264 (T): N 109.105 109.105 114.300 -5.195 RESID 264 (T): HA 4.193 4.193 4.241 -0.048 RESID 264 (T): C 178.684 178.684 176.250 2.434 RESID 264 (T): CA 64.380 64.380 65.673 -1.293 RESID 264 (T): CB 68.879 68.879 68.730 0.149 RESID 264 (T): H 7.919 7.919 7.597 0.322 RESID 265 (T): N 112.907 112.907 117.392 -4.485 RESID 265 (T): HA 4.366 4.366 4.054 0.312 RESID 265 (T): C 175.959 175.959 175.766 0.193 RESID 265 (T): CA 63.362 63.362 65.528 -2.166 RESID 265 (T): CB 69.856 69.856 68.600 1.256 RESID 265 (T): H 7.782 7.782 7.584 0.198 RESID 266 (Q): N 120.675 120.675 119.619 1.056 RESID 266 (Q): HA 4.383 4.383 4.328 0.055 RESID 266 (Q): C 175.667 175.667 177.634 -1.967 RESID 266 (Q): CA 56.451 56.451 57.774 -1.323 RESID 266 (Q): CB 29.312 29.312 29.005 0.307 RESID 266 (Q): H 8.018 8.018 7.709 0.309 RESID 267 (S): N 115.321 115.321 115.638 -0.317 RESID 267 (S): HA 4.649 4.649 4.352 0.297 RESID 267 (S): C 176.659 176.659 176.038 0.621 RESID 267 (S): CA 59.069 59.069 61.036 -1.967 RESID 267 (S): CB 63.864 63.864 62.476 1.388 RESID 267 (S): H 8.063 8.063 7.706 0.357 RESID 268 (S): N 116.990 116.990 116.327 0.663 RESID 268 (S): HA 4.446 4.446 4.398 0.048 RESID 268 (S): C 175.005 175.005 175.289 -0.284 RESID 268 (S): CA 58.974 58.974 59.891 -0.917 RESID 268 (S): CB 63.923 63.923 62.982 0.941 RESID 268 (S): H 8.205 8.205 7.752 0.453 RESID 269 (G): N 110.471 110.471 108.280 2.191 RESID 269 (G): C 175.374 175.374 176.122 -0.748 RESID 269 (G): CA 45.788 45.788 46.066 -0.278 RESID 269 (G): H 8.371 8.371 7.658 0.713 RESID 270 (S): N 115.418 115.418 115.526 -0.108 RESID 270 (S): HA 4.478 4.478 4.364 0.114 RESID 270 (S): C 174.433 174.433 175.557 -1.124 RESID 270 (S): CA 58.744 58.744 59.743 -1.000 RESID 270 (S): CB 63.977 63.977 63.137 0.840 RESID 270 (S): H 8.065 8.065 7.766 0.299 RESID 271 (R): N 121.822 121.822 118.794 3.028 RESID 271 (R): HA 4.328 4.328 4.455 -0.127 RESID 271 (R): C 174.588 174.588 176.063 -1.475 RESID 271 (R): CA 56.370 56.370 55.121 1.249 RESID 271 (R): CB 30.795 30.795 28.436 2.358 RESID 271 (R): H 8.225 8.225 8.033 0.192 RESID 272 (A): N 123.488 123.488 122.367 1.121 RESID 272 (A): HA 4.340 4.340 4.215 0.125 RESID 272 (A): C 175.948 175.948 178.481 -2.533 RESID 272 (A): CA 52.559 52.559 53.201 -0.642 RESID 272 (A): CB 19.420 19.420 18.925 0.495 RESID 272 (A): H 8.088 8.088 7.644 0.444 RESID 273 (S): N 113.942 113.942 115.111 -1.169 RESID 273 (S): HA 4.348 4.348 4.227 0.121 RESID 273 (S): C 176.784 176.784 174.736 2.048 RESID 273 (S): CA 57.889 57.889 61.129 -3.240 RESID 273 (S): CB 64.373 64.373 63.649 0.724 RESID 273 (S): H 7.910 7.910 8.020 -0.110 RESID 274 (L): N 122.723 122.723 112.589 10.134 RESID 274 (L): HA 4.507 4.507 4.846 -0.339 RESID 274 (L): C 173.635 173.635 173.858 -0.223 RESID 274 (L): CA 53.384 53.384 52.776 0.608 RESID 274 (L): CB 42.149 42.149 42.434 -0.284 RESID 274 (L): H 8.050 8.050 7.684 0.366 RESID 275 (P): CA 63.566 63.566 63.305 0.261 RESID 276 (K): N 117.423 117.423 121.512 -4.089 RESID 276 (K): HA 4.263 4.263 4.593 -0.330 RESID 276 (K): CA 56.564 56.564 57.252 -0.688 RESID 276 (K): H 8.326 8.326 8.677 -0.351 RESID 277 (V): N 118.112 118.112 120.386 -2.274 RESID 277 (V): HA 3.918 3.918 3.897 0.021 RESID 277 (V): CA 63.931 63.931 66.412 -2.481 RESID 277 (V): CB 32.102 32.102 31.932 0.170 RESID 277 (V): H 7.885 7.885 8.420 -0.535 RESID 278 (S): N 117.266 117.266 114.873 2.393 RESID 278 (S): HA 4.420 4.420 4.320 0.100 RESID 278 (S): CA 58.903 58.903 60.729 -1.826 RESID 278 (S): CB 64.078 64.078 63.057 1.021 RESID 278 (S): H 8.318 8.318 8.431 -0.113 RESID 279 (Y): N 118.921 118.921 123.674 -4.753 RESID 279 (Y): HA 3.959 3.959 4.246 -0.287 RESID 279 (Y): CA 58.518 58.518 61.260 -2.742 RESID 279 (Y): H 8.199 8.199 7.725 0.474 RESID 280 (V): N 116.581 116.581 118.658 -2.077 RESID 280 (V): HA 3.965 3.965 3.248 0.717 RESID 280 (V): CA 63.184 63.184 66.292 -3.108 RESID 280 (V): H 7.809 7.809 7.719 0.090 RESID 281 (K): N 119.781 119.781 118.957 0.824 RESID 281 (K): HA 4.312 4.312 3.969 0.343 RESID 281 (K): CA 57.374 57.374 59.150 -1.776 RESID 281 (K): CB 32.374 32.374 32.091 0.283 RESID 281 (K): H 7.798 7.798 7.479 0.319 RESID 282 (A): N 121.141 121.141 120.633 0.508 RESID 282 (A): HA 4.385 4.385 4.293 0.092 RESID 282 (A): C 174.646 174.646 178.978 -4.332 RESID 282 (A): CA 55.361 55.361 54.529 0.832 RESID 282 (A): CB 19.618 19.618 18.689 0.929 RESID 282 (A): H 7.768 7.768 7.882 -0.114 RESID 283 (I): N 120.094 120.094 118.782 1.312 RESID 283 (I): HA 4.027 4.027 3.938 0.089 RESID 283 (I): CA 62.476 62.476 64.785 -2.309 RESID 283 (I): CB 39.350 39.350 37.857 1.493 RESID 283 (I): H 8.121 8.121 7.270 0.851 RESID 284 (D): N 118.609 118.609 119.264 -0.655 RESID 284 (D): CA 53.754 53.754 57.034 -3.280 RESID 284 (D): CB 39.408 39.408 41.310 -1.902 RESID 284 (D): H 8.241 8.241 7.705 0.536 RESID 285 (I): N 120.285 120.285 118.549 1.736 RESID 285 (I): HA 4.007 4.007 4.193 -0.186 RESID 285 (I): CA 65.812 65.812 62.654 3.158 RESID 285 (I): CB 39.341 39.341 39.194 0.147 RESID 285 (I): H 8.339 8.339 7.358 0.981 RESID 286 (W): N 120.674 120.674 122.215 -1.541 RESID 286 (W): HA 4.647 4.647 4.550 0.097 RESID 286 (W): CB 29.407 29.407 29.862 -0.455 RESID 286 (W): H 8.332 8.332 8.303 0.029 RESID 287 (L): N 119.045 119.045 119.733 -0.688 RESID 287 (L): HA 4.033 4.033 4.097 -0.064 RESID 287 (L): H 8.306 8.306 7.449 0.857 RESID 288 (A): N 120.759 120.759 121.654 -0.895 RESID 288 (A): CA 54.020 54.020 53.342 0.679 RESID 288 (A): CB 19.285 19.285 19.603 -0.318 RESID 288 (A): H 7.706 7.706 7.664 0.042 RESID 289 (V): N 117.730 117.730 118.942 -1.212 RESID 289 (V): H 7.653 7.653 8.006 -0.353 RESID 290 (C): N 118.044 118.044 113.625 4.419 RESID 290 (C): HA 4.496 4.496 4.685 -0.189 RESID 290 (C): H 8.364 8.364 7.862 0.502 RESID 291 (L): N 120.187 120.187 122.441 -2.254 RESID 291 (L): HA 4.276 4.276 4.338 -0.062 RESID 291 (L): H 8.001 8.001 7.782 0.219 RESID 292 (L): N 120.869 120.869 118.305 2.564 RESID 292 (L): HA 4.292 4.292 4.134 0.158 RESID 292 (L): CA 55.981 55.981 57.237 -1.256 RESID 292 (L): CB 39.198 39.198 42.166 -2.968 RESID 292 (L): H 8.148 8.148 8.096 0.052 RESID 293 (F): N 119.694 119.694 119.409 0.285 RESID 293 (F): HA 4.442 4.442 4.339 0.103 RESID 293 (F): CB 39.154 39.154 39.438 -0.284 RESID 293 (F): H 8.302 8.302 8.049 0.253 RESID 294 (V): N 116.903 116.903 119.083 -2.180 RESID 294 (V): H 7.644 7.644 7.603 0.041 RESID 295 (F): N 117.210 117.210 121.309 -4.099 RESID 295 (F): HA 3.210 3.210 4.325 -1.115 RESID 295 (F): CA 55.332 55.332 61.366 -6.034 RESID 295 (F): CB 35.932 35.932 39.646 -3.714 RESID 295 (F): H 8.197 8.197 7.344 0.853 RESID 296 (S): N 115.617 115.617 114.705 0.912 RESID 296 (S): CA 58.263 58.263 61.739 -3.476 RESID 296 (S): CB 64.048 64.048 63.302 0.746 RESID 296 (S): H 8.405 8.405 8.031 0.374 RESID 297 (A): N 122.102 122.102 122.821 -0.719 RESID 297 (A): HA 3.996 3.996 4.288 -0.292 RESID 297 (A): CA 54.614 54.614 54.237 0.377 RESID 297 (A): CB 16.580 16.580 18.261 -1.681 RESID 297 (A): H 8.279 8.279 7.519 0.760 RESID 298 (L): N 120.966 120.966 119.857 1.109 RESID 298 (L): HA 4.202 4.202 4.209 -0.007 RESID 298 (L): CA 54.066 54.066 57.347 -3.281 RESID 298 (L): CB 41.582 41.582 42.259 -0.677 RESID 298 (L): H 7.851 7.851 7.311 0.540 RESID 299 (L): N 119.105 119.105 118.776 0.329 RESID 299 (L): HA 4.029 4.029 3.888 0.141 RESID 299 (L): H 8.176 8.176 7.571 0.605 RESID 300 (E): N 118.513 118.513 118.797 -0.284 RESID 300 (E): HA 4.233 4.233 4.052 0.181 RESID 300 (E): CA 57.204 57.204 58.987 -1.783 RESID 300 (E): CB 28.883 28.883 29.839 -0.956 RESID 300 (E): H 7.992 7.992 7.691 0.301 RESID 301 (Y): N 119.370 119.370 120.144 -0.774 RESID 301 (Y): HA 4.313 4.313 4.312 0.001 RESID 301 (Y): CA 57.987 57.987 60.038 -2.051 RESID 301 (Y): H 8.105 8.105 7.690 0.415 RESID 302 (A): N 122.939 122.939 118.695 4.244 RESID 302 (A): HA 4.241 4.241 4.453 -0.212 RESID 302 (A): CA 53.358 53.358 52.169 1.189 RESID 302 (A): CB 19.058 19.058 19.180 -0.122 RESID 302 (A): H 8.069 8.069 7.500 0.569 RESID 303 (A): N 121.785 121.785 122.805 -1.020 RESID 303 (A): HA 4.340 4.340 4.288 0.052 RESID 303 (A): CA 55.572 55.572 54.766 0.806 RESID 303 (A): CB 19.446 19.446 18.555 0.891 RESID 303 (A): H 7.977 7.977 7.291 0.686 RESID 304 (V): N 117.994 117.994 118.161 -0.167 RESID 304 (V): HA 4.207 4.207 3.765 0.442 RESID 304 (V): H 7.889 7.889 7.502 0.387 RESID 305 (N): N 119.445 119.445 116.342 3.103 RESID 305 (N): HA 4.236 4.236 4.592 -0.356 RESID 305 (N): CA 53.620 53.620 55.859 -2.239 RESID 305 (N): CB 39.530 39.530 38.879 0.651 RESID 305 (N): H 8.232 8.232 8.265 -0.033 RESID 306 (F): N 120.025 120.025 120.073 -0.048 RESID 306 (F): HA 4.161 4.161 4.488 -0.327 RESID 306 (F): CA 56.316 56.316 58.944 -2.628 RESID 306 (F): CB 38.932 38.932 39.087 -0.155 RESID 306 (F): H 8.081 8.081 7.491 0.590 RESID 307 (V): N 117.925 117.925 119.844 -1.919 RESID 307 (V): HA 4.257 4.257 3.588 0.669 RESID 307 (V): CA 64.458 64.458 65.087 -0.629 RESID 307 (V): CB 32.181 32.181 31.805 0.376 RESID 307 (V): H 7.919 7.919 7.540 0.379 RESID 308 (S): N 117.306 117.306 113.546 3.760 RESID 308 (S): HA 4.339 4.339 4.332 0.007 RESID 308 (S): CA 58.727 58.727 58.414 0.313 RESID 308 (S): CB 63.974 63.974 64.192 -0.218 RESID 308 (S): H 7.811 7.811 8.169 -0.358 RESID 309 (R): N 122.708 122.708 119.097 3.611 RESID 309 (R): CA 55.923 55.923 57.793 -1.870 RESID 309 (R): CB 31.028 31.028 28.414 2.614 RESID 309 (R): H 8.189 8.189 7.830 0.359 RESID 310 (Q): N 120.667 120.667 115.842 4.825 RESID 310 (Q): CA 55.880 55.880 55.830 0.050 RESID 310 (Q): CB 29.072 29.072 28.872 0.200 RESID 310 (Q): H 8.318 8.318 8.161 0.157 RESID 311 (R): N 120.231 120.231 120.499 -0.268 RESID 311 (R): HA 3.946 3.946 3.944 0.002 RESID 311 (R): CA 56.860 56.860 58.271 -1.411 RESID 311 (R): CB 32.963 32.963 29.367 3.596 RESID 311 (R): H 7.964 7.964 8.414 -0.450 RESID 312 (E): N 121.301 121.301 118.969 2.332 RESID 312 (E): HA 4.660 4.660 4.004 0.656 RESID 312 (E): CA 58.039 58.039 58.462 -0.423 RESID 312 (E): H 8.657 8.657 8.145 0.512 RESID 313 (F): N 118.725 118.725 118.077 0.648 RESID 313 (F): HA 4.224 4.224 4.310 -0.086 RESID 313 (F): CA 48.728 48.728 59.385 -10.657 RESID 313 (F): CB 39.520 39.520 40.094 -0.574 RESID 313 (F): H 8.010 8.010 7.732 0.278 RESID 314 (G): N 108.851 108.851 105.121 3.730 RESID 314 (G): C 176.045 176.045 175.193 0.852 RESID 314 (G): CA 45.769 45.769 45.092 0.677 RESID 314 (G): H 8.105 8.105 8.525 -0.420 RESID 315 (G): N 108.397 108.397 107.431 0.966 RESID 315 (G): CA 46.201 46.201 44.976 1.225 RESID 315 (G): H 8.427 8.427 8.719 -0.292 RESID 316 (G): N 108.034 108.034 108.893 -0.859 RESID 316 (G): CA 45.878 45.878 43.745 2.134 RESID 316 (G): H 8.163 8.163 7.912 0.251 RESID 317 (G): N 109.266 109.266 108.556 0.710 RESID 317 (G): CA 46.344 46.344 45.606 0.738 RESID 317 (G): H 8.483 8.483 8.245 0.238 N HA C CA CB H RESID 217 (E): 0.515 ----- -4.867 -0.545 -0.644 0.075 RESID 218 (R): -0.440 0.096 ----- -1.842 2.886 -0.256 RESID 219 (Q): 2.208 -0.303 ----- 0.510 -0.304 0.177 RESID 220 (L): -2.566 -0.203 0.850 0.840 -0.447 -0.170 RESID 221 (G): 1.368 ----- ----- -1.477 ----- -0.039 RESID 222 (Y): -1.660 0.367 ----- -4.273 1.512 0.391 RESID 223 (Y): -0.787 0.133 ----- -2.994 -0.026 0.211 RESID 224 (L): -2.838 0.124 ----- -0.469 ----- 0.171 RESID 225 (I): -2.015 0.817 ----- -3.259 1.710 0.351 RESID 226 (Q): 6.098 0.098 ----- -2.457 0.286 0.658 RESID 227 (L): 2.380 ----- ----- 2.044 -0.454 0.477 RESID 228 (Y): -3.061 -0.114 ----- 1.149 0.860 0.427 RESID 229 (I): -1.798 0.063 ----- ----- ----- 0.398 RESID 230 (P): ----- ----- ----- -2.388 5.338 ----- RESID 231 (S): 1.754 0.440 -1.561 -2.082 1.037 0.876 RESID 232 (L): -0.915 0.440 ----- -0.576 ----- 0.061 RESID 233 (L): 1.162 0.177 ----- ----- ----- 0.329 RESID 234 (I): 1.889 ----- ----- -0.880 0.927 -0.212 RESID 235 (V): -1.550 0.442 ----- -3.103 0.712 0.463 RESID 236 (I): -1.780 0.517 -0.270 -2.247 1.092 0.572 RESID 237 (L): 1.282 0.117 ----- 0.724 -0.983 0.570 RESID 238 (S): 0.126 -0.016 ----- -3.855 1.181 0.635 RESID 239 (W): -2.802 -0.534 ----- -1.679 -0.571 0.797 RESID 240 (I): 1.370 ----- ----- -1.970 ----- 0.461 RESID 241 (S): 1.928 -0.632 ----- -1.630 -0.457 -0.403 RESID 242 (F): -4.482 0.001 ----- -3.188 0.406 -0.070 RESID 243 (W): -0.467 -0.075 ----- -1.281 0.498 -0.121 RESID 244 (I): 3.441 1.049 ----- -0.242 0.041 1.146 RESID 245 (N): -0.724 0.081 ----- -1.314 0.832 0.016 RESID 246 (L): 0.282 0.790 ----- -0.925 1.643 0.879 RESID 247 (D): 3.113 ----- ----- 0.249 -3.273 0.735 RESID 248 (A): -1.600 -0.016 ----- 0.123 -0.563 0.469 RESID 249 (A): 3.387 -0.438 ----- 2.432 0.026 0.394 RESID 250 (P): ----- ----- ----- -1.564 ----- ----- RESID 251 (A): -1.644 0.105 ----- -0.487 0.979 -0.128 RESID 252 (R): 1.421 0.162 ----- -2.582 9.079 0.450 RESID 253 (V): 0.266 ----- ----- -1.226 0.186 0.182 RESID 254 (G): -0.960 ----- ----- -0.767 ----- -0.142 RESID 255 (L): 0.031 0.150 ----- 0.235 0.601 0.422 RESID 256 (G): 1.958 ----- ----- -0.966 ----- 0.659 RESID 257 (I): -0.076 0.784 ----- 1.352 3.542 0.181 RESID 258 (T): -1.243 0.422 ----- 0.124 2.936 0.651 RESID 259 (T): 0.053 0.065 ----- ----- 1.514 0.578 RESID 260 (V): -3.745 0.166 ----- -1.582 0.495 0.382 RESID 261 (L): 1.607 -0.244 ----- -1.625 -2.552 0.806 RESID 262 (T): 0.200 0.442 ----- -3.791 1.074 0.534 RESID 263 (L): 0.849 -0.312 ----- 0.266 0.031 0.412 RESID 264 (T): -5.195 -0.048 2.434 -1.293 0.149 0.322 RESID 265 (T): -4.485 0.312 0.193 -2.166 1.256 0.198 RESID 266 (Q): 1.056 0.055 -1.967 -1.323 0.307 0.309 RESID 267 (S): -0.317 0.297 0.621 -1.967 1.388 0.357 RESID 268 (S): 0.663 0.048 -0.284 -0.917 0.941 0.453 RESID 269 (G): 2.191 ----- -0.748 -0.278 ----- 0.713 RESID 270 (S): -0.108 0.114 -1.124 -1.000 0.840 0.299 RESID 271 (R): 3.028 -0.127 -1.475 1.249 2.358 0.192 RESID 272 (A): 1.121 0.125 -2.533 -0.642 0.495 0.444 RESID 273 (S): -1.169 0.121 2.048 -3.240 0.724 -0.110 RESID 274 (L): 10.134 -0.339 -0.223 0.608 -0.284 0.366 RESID 275 (P): ----- ----- ----- 0.261 ----- ----- RESID 276 (K): -4.089 -0.330 ----- -0.688 ----- -0.351 RESID 277 (V): -2.274 0.021 ----- -2.481 0.170 -0.535 RESID 278 (S): 2.393 0.100 ----- -1.826 1.021 -0.113 RESID 279 (Y): -4.753 -0.287 ----- -2.742 ----- 0.474 RESID 280 (V): -2.077 0.717 ----- -3.108 ----- 0.090 RESID 281 (K): 0.824 0.343 ----- -1.776 0.283 0.319 RESID 282 (A): 0.508 0.092 -4.332 0.832 0.929 -0.114 RESID 283 (I): 1.312 0.089 ----- -2.309 1.493 0.851 RESID 284 (D): -0.655 ----- ----- -3.280 -1.902 0.536 RESID 285 (I): 1.736 -0.186 ----- 3.158 0.147 0.981 RESID 286 (W): -1.541 0.097 ----- ----- -0.455 0.029 RESID 287 (L): -0.688 -0.064 ----- ----- ----- 0.857 RESID 288 (A): -0.895 ----- ----- 0.679 -0.318 0.042 RESID 289 (V): -1.212 ----- ----- ----- ----- -0.353 RESID 290 (C): 4.419 -0.189 ----- ----- ----- 0.502 RESID 291 (L): -2.254 -0.062 ----- ----- ----- 0.219 RESID 292 (L): 2.564 0.158 ----- -1.256 -2.968 0.052 RESID 293 (F): 0.285 0.103 ----- ----- -0.284 0.253 RESID 294 (V): -2.180 ----- ----- ----- ----- 0.041 RESID 295 (F): -4.099 -1.115 ----- -6.034 -3.714 0.853 RESID 296 (S): 0.912 ----- ----- -3.476 0.746 0.374 RESID 297 (A): -0.719 -0.292 ----- 0.377 -1.681 0.760 RESID 298 (L): 1.109 -0.007 ----- -3.281 -0.677 0.540 RESID 299 (L): 0.329 0.141 ----- ----- ----- 0.605 RESID 300 (E): -0.284 0.181 ----- -1.783 -0.956 0.301 RESID 301 (Y): -0.774 0.001 ----- -2.051 ----- 0.415 RESID 302 (A): 4.244 -0.212 ----- 1.189 -0.122 0.569 RESID 303 (A): -1.020 0.052 ----- 0.806 0.891 0.686 RESID 304 (V): -0.167 0.442 ----- ----- ----- 0.387 RESID 305 (N): 3.103 -0.356 ----- -2.239 0.651 -0.033 RESID 306 (F): -0.048 -0.327 ----- -2.628 -0.155 0.590 RESID 307 (V): -1.919 0.669 ----- -0.629 0.376 0.379 RESID 308 (S): 3.760 0.007 ----- 0.313 -0.218 -0.358 RESID 309 (R): 3.611 ----- ----- -1.870 2.614 0.359 RESID 310 (Q): 4.825 ----- ----- 0.050 0.200 0.157 RESID 311 (R): -0.268 0.002 ----- -1.411 3.596 -0.450 RESID 312 (E): 2.332 0.656 ----- -0.423 ----- 0.512 RESID 313 (F): 0.648 -0.086 ----- -10.657 -0.574 0.278 RESID 314 (G): 3.730 ----- 0.852 0.677 ----- -0.420 RESID 315 (G): 0.966 ----- ----- 1.225 ----- -0.292 RESID 316 (G): -0.859 ----- ----- 2.134 ----- 0.251 RESID 317 (G): 0.710 ----- ----- 0.738 ----- 0.238 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 99 Average Difference: -0.243 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 94 Average Difference: -0.097 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 2.049 ppm Count: 17 Average Difference: 0.729 +/- 1.974 ppm DATA CS_STAT_INFO CA RMS: 2.248 ppm Count: 90 Average Difference: 1.151 +/- 1.941 ppm DATA CS_STAT_INFO CB RMS: 1.827 ppm Count: 75 Average Difference: -0.528 +/- 1.761 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 99 Average Difference: -0.304 +/- 0.355 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 122.808 -2.565 RESID 216 (L): HA 3.923 3.923 4.373 -0.450 RESID 216 (L): CA 55.258 55.258 54.689 0.569 RESID 216 (L): CB 42.751 42.751 40.495 2.256 RESID 216 (L): H 8.374 8.374 8.157 0.217 RESID 217 (E): N 123.161 123.161 121.123 2.038 RESID 217 (E): C 173.165 173.165 178.283 -5.118 RESID 217 (E): CA 57.383 57.383 58.015 -0.632 RESID 217 (E): CB 29.126 29.126 30.600 -1.474 RESID 217 (E): H 8.803 8.803 7.939 0.864 RESID 218 (R): N 118.419 118.419 117.813 0.606 RESID 218 (R): HA 4.291 4.291 4.177 0.114 RESID 218 (R): CA 55.929 55.929 57.088 -1.159 RESID 218 (R): CB 32.620 32.620 29.739 2.881 RESID 218 (R): H 8.145 8.145 8.550 -0.405 RESID 219 (Q): N 118.780 118.780 115.793 2.987 RESID 219 (Q): HA 4.151 4.151 4.531 -0.380 RESID 219 (Q): CA 56.285 56.285 55.726 0.559 RESID 219 (Q): CB 28.855 28.855 28.684 0.171 RESID 219 (Q): H 7.933 7.933 8.238 -0.305 RESID 220 (L): N 117.836 117.836 120.454 -2.618 RESID 220 (L): HA 4.197 4.197 4.408 -0.211 RESID 220 (L): C 179.480 179.480 178.634 0.846 RESID 220 (L): CA 57.022 57.022 56.535 0.487 RESID 220 (L): CB 42.191 42.191 42.105 0.086 RESID 220 (L): H 7.679 7.679 7.778 -0.099 RESID 221 (G): N 109.373 109.373 107.591 1.782 RESID 221 (G): CA 45.891 45.891 47.559 -1.667 RESID 221 (G): H 8.238 8.238 8.199 0.039 RESID 222 (Y): N 120.085 120.085 122.290 -2.205 RESID 222 (Y): HA 4.620 4.620 4.502 0.118 RESID 222 (Y): CA 56.143 56.143 59.763 -3.620 RESID 222 (Y): CB 40.049 40.049 38.211 1.838 RESID 222 (Y): H 8.044 8.044 8.151 -0.107 RESID 223 (Y): N 119.228 119.228 118.667 0.561 RESID 223 (Y): HA 4.546 4.546 3.912 0.634 RESID 223 (Y): CA 56.038 56.038 61.004 -4.966 RESID 223 (Y): CB 38.632 38.632 38.426 0.206 RESID 223 (Y): H 8.289 8.289 7.839 0.450 RESID 224 (L): N 117.438 117.438 119.820 -2.382 RESID 224 (L): HA 4.149 4.149 4.027 0.122 RESID 224 (L): CA 56.911 56.911 57.723 -0.812 RESID 224 (L): H 7.549 7.549 7.641 -0.092 RESID 225 (I): N 118.348 118.348 119.841 -1.493 RESID 225 (I): HA 4.285 4.285 3.582 0.703 RESID 225 (I): CA 62.342 62.342 64.697 -2.355 RESID 225 (I): CB 39.470 39.470 37.204 2.266 RESID 225 (I): H 8.042 8.042 7.620 0.422 RESID 226 (Q): N 123.870 123.870 117.613 6.257 RESID 226 (Q): HA 4.250 4.250 4.032 0.218 RESID 226 (Q): CA 55.817 55.817 58.097 -2.280 RESID 226 (Q): CB 29.373 29.373 28.672 0.701 RESID 226 (Q): H 8.251 8.251 7.339 0.912 RESID 227 (L): N 121.283 121.283 118.807 2.476 RESID 227 (L): CA 58.371 58.371 56.474 1.897 RESID 227 (L): CB 41.960 41.960 42.665 -0.705 RESID 227 (L): H 7.984 7.984 7.444 0.540 RESID 228 (Y): N 116.139 116.139 119.263 -3.124 RESID 228 (Y): HA 4.084 4.084 4.404 -0.320 RESID 228 (Y): CA 60.877 60.877 59.868 1.009 RESID 228 (Y): CB 38.764 38.764 38.052 0.712 RESID 228 (Y): H 8.030 8.030 7.686 0.344 RESID 229 (I): N 118.591 118.591 120.607 -2.016 RESID 229 (I): HA 3.863 3.863 3.953 -0.090 RESID 229 (I): H 8.001 8.001 7.675 0.326 RESID 230 (P): CA 63.656 63.656 65.926 -2.270 RESID 230 (P): CB 36.362 36.362 31.104 5.258 RESID 231 (S): N 115.673 115.673 114.742 0.931 RESID 231 (S): HA 4.510 4.510 4.105 0.405 RESID 231 (S): C 174.979 174.979 176.415 -1.436 RESID 231 (S): CA 58.951 58.951 62.508 -3.557 RESID 231 (S): CB 63.832 63.832 63.030 0.802 RESID 231 (S): H 8.375 8.375 7.624 0.751 RESID 232 (L): N 120.503 120.503 122.212 -1.709 RESID 232 (L): HA 4.341 4.341 4.007 0.334 RESID 232 (L): CA 56.563 56.563 56.868 -0.305 RESID 232 (L): H 8.006 8.006 8.183 -0.177 RESID 233 (L): N 122.005 122.005 121.461 0.544 RESID 233 (L): HA 4.252 4.252 4.007 0.245 RESID 233 (L): H 7.952 7.952 7.606 0.346 RESID 234 (I): N 120.294 120.294 118.170 2.124 RESID 234 (I): CA 63.411 63.411 64.924 -1.513 RESID 234 (I): CB 39.027 39.027 37.801 1.226 RESID 234 (I): H 7.754 7.754 8.186 -0.432 RESID 235 (V): N 118.367 118.367 120.522 -2.155 RESID 235 (V): HA 3.963 3.963 3.616 0.347 RESID 235 (V): CA 63.399 63.399 66.599 -3.200 RESID 235 (V): CB 32.095 32.095 31.530 0.565 RESID 235 (V): H 7.683 7.683 7.300 0.383 RESID 236 (I): N 117.354 117.354 120.024 -2.670 RESID 236 (I): HA 4.094 4.094 3.740 0.354 RESID 236 (I): C 177.696 177.696 177.213 0.483 RESID 236 (I): CA 62.908 62.908 64.719 -1.811 RESID 236 (I): CB 38.860 38.860 37.992 0.868 RESID 236 (I): H 7.814 7.814 7.672 0.142 RESID 237 (L): N 120.129 120.129 119.195 0.934 RESID 237 (L): HA 4.251 4.251 4.115 0.136 RESID 237 (L): CA 57.993 57.993 57.249 0.744 RESID 237 (L): CB 39.423 39.423 41.674 -2.251 RESID 237 (L): H 8.360 8.360 7.687 0.673 RESID 238 (S): N 115.737 115.737 115.591 0.146 RESID 238 (S): HA 4.279 4.279 4.190 0.089 RESID 238 (S): CA 58.655 58.655 61.964 -3.309 RESID 238 (S): CB 64.044 64.044 62.956 1.088 RESID 238 (S): H 8.142 8.142 7.462 0.680 RESID 239 (W): N 118.826 118.826 121.338 -2.512 RESID 239 (W): HA 4.167 4.167 4.622 -0.455 RESID 239 (W): CA 57.868 57.868 60.859 -2.991 RESID 239 (W): CB 28.689 28.689 29.737 -1.048 RESID 239 (W): H 8.465 8.465 7.782 0.683 RESID 240 (I): N 118.365 118.365 117.748 0.617 RESID 240 (I): CA 62.055 62.055 64.367 -2.312 RESID 240 (I): H 8.257 8.257 7.704 0.553 RESID 241 (S): N 116.826 116.826 115.675 1.151 RESID 241 (S): HA 4.054 4.054 4.778 -0.724 RESID 241 (S): CA 58.995 58.995 60.532 -1.537 RESID 241 (S): CB 64.081 64.081 64.417 -0.336 RESID 241 (S): H 8.153 8.153 8.461 -0.308 RESID 242 (F): N 120.150 120.150 125.032 -4.882 RESID 242 (F): HA 4.401 4.401 4.254 0.147 RESID 242 (F): CA 56.617 56.617 60.556 -3.939 RESID 242 (F): CB 39.561 39.561 38.827 0.734 RESID 242 (F): H 8.232 8.232 8.125 0.107 RESID 243 (W): N 118.748 118.748 118.364 0.384 RESID 243 (W): HA 4.216 4.216 4.184 0.032 RESID 243 (W): CA 58.283 58.283 59.397 -1.114 RESID 243 (W): CB 28.817 28.817 28.156 0.661 RESID 243 (W): H 8.047 8.047 7.977 0.070 RESID 244 (I): N 120.549 120.549 118.190 2.359 RESID 244 (I): HA 4.660 4.660 3.639 1.021 RESID 244 (I): CA 60.804 60.804 60.578 0.226 RESID 244 (I): CB 38.530 38.530 39.160 -0.630 RESID 244 (I): H 8.237 8.237 7.270 0.967 RESID 245 (N): N 118.750 118.750 119.430 -0.680 RESID 245 (N): HA 4.633 4.633 4.476 0.157 RESID 245 (N): CA 53.779 53.779 55.510 -1.731 RESID 245 (N): CB 38.899 38.899 38.356 0.543 RESID 245 (N): H 8.143 8.143 8.101 0.042 RESID 246 (L): N 119.950 119.950 119.236 0.714 RESID 246 (L): HA 4.092 4.092 3.567 0.525 RESID 246 (L): CA 55.999 55.999 57.216 -1.217 RESID 246 (L): CB 43.200 43.200 41.689 1.511 RESID 246 (L): H 8.134 8.134 7.501 0.633 RESID 247 (D): N 117.584 117.584 114.310 3.274 RESID 247 (D): CA 55.299 55.299 55.034 0.265 RESID 247 (D): CB 38.271 38.271 41.657 -3.386 RESID 247 (D): H 8.102 8.102 7.359 0.743 RESID 248 (A): N 121.083 121.083 122.634 -1.551 RESID 248 (A): HA 4.063 4.063 4.063 -0.000 RESID 248 (A): CA 54.203 54.203 54.113 0.090 RESID 248 (A): CB 18.730 18.730 19.270 -0.540 RESID 248 (A): H 8.058 8.058 7.567 0.491 RESID 249 (A): N 120.786 120.786 117.358 3.428 RESID 249 (A): HA 4.219 4.219 4.633 -0.414 RESID 249 (A): CA 53.359 53.359 50.934 2.425 RESID 249 (A): CB 19.179 19.179 19.157 0.022 RESID 249 (A): H 7.819 7.819 7.399 0.420 RESID 250 (P): CA 63.103 63.103 64.620 -1.517 RESID 251 (A): N 121.017 121.017 122.454 -1.437 RESID 251 (A): HA 4.194 4.194 4.090 0.104 RESID 251 (A): CA 54.327 54.327 54.628 -0.301 RESID 251 (A): CB 19.300 19.300 18.418 0.882 RESID 251 (A): H 8.053 8.053 8.170 -0.117 RESID 252 (R): N 119.180 119.180 118.619 0.561 RESID 252 (R): HA 4.289 4.289 4.086 0.203 RESID 252 (R): CA 56.507 56.507 59.105 -2.598 RESID 252 (R): CB 39.423 39.423 30.272 9.151 RESID 252 (R): H 8.102 8.102 7.600 0.502 RESID 253 (V): N 118.180 118.180 117.223 0.957 RESID 253 (V): CA 63.356 63.356 65.061 -1.705 RESID 253 (V): CB 31.977 31.977 31.692 0.285 RESID 253 (V): H 7.680 7.680 7.713 -0.033 RESID 254 (G): N 107.662 107.662 108.625 -0.963 RESID 254 (G): CA 46.533 46.533 47.412 -0.879 RESID 254 (G): H 8.310 8.310 8.354 -0.044 RESID 255 (L): N 121.288 121.288 120.738 0.550 RESID 255 (L): HA 4.370 4.370 4.230 0.140 RESID 255 (L): CA 57.285 57.285 56.733 0.552 RESID 255 (L): CB 42.635 42.635 41.868 0.766 RESID 255 (L): H 7.951 7.951 7.478 0.473 RESID 256 (G): N 109.115 109.115 107.551 1.564 RESID 256 (G): CA 45.803 45.803 46.946 -1.143 RESID 256 (G): H 8.252 8.252 7.581 0.671 RESID 257 (I): N 120.637 120.637 118.066 2.571 RESID 257 (I): HA 4.660 4.660 3.932 0.728 RESID 257 (I): CA 65.238 65.238 64.163 1.075 RESID 257 (I): CB 41.815 41.815 37.651 4.164 RESID 257 (I): H 8.227 8.227 8.235 -0.008 RESID 258 (T): N 113.902 113.902 116.512 -2.610 RESID 258 (T): HA 4.664 4.664 4.206 0.458 RESID 258 (T): CA 66.103 66.103 66.205 -0.102 RESID 258 (T): CB 71.769 71.769 68.793 2.975 RESID 258 (T): H 8.256 8.256 7.531 0.725 RESID 259 (T): N 118.720 118.720 118.177 0.543 RESID 259 (T): HA 4.254 4.254 4.156 0.098 RESID 259 (T): CB 70.305 70.305 68.754 1.552 RESID 259 (T): H 8.073 8.073 7.440 0.633 RESID 260 (V): N 117.858 117.858 121.576 -3.718 RESID 260 (V): HA 3.985 3.985 3.856 0.129 RESID 260 (V): CA 64.241 64.241 65.156 -0.915 RESID 260 (V): CB 32.207 32.207 31.385 0.822 RESID 260 (V): H 7.902 7.902 7.523 0.379 RESID 261 (L): N 120.433 120.433 119.045 1.388 RESID 261 (L): HA 3.947 3.947 4.122 -0.175 RESID 261 (L): CA 55.959 55.959 57.320 -1.361 RESID 261 (L): CB 39.500 39.500 41.669 -2.169 RESID 261 (L): H 8.307 8.307 7.530 0.777 RESID 262 (T): N 115.717 115.717 115.571 0.146 RESID 262 (T): HA 4.705 4.705 4.228 0.477 RESID 262 (T): CA 61.896 61.896 65.888 -3.992 RESID 262 (T): CB 69.819 69.819 68.795 1.024 RESID 262 (T): H 8.175 8.175 7.586 0.589 RESID 263 (L): N 121.864 121.864 121.111 0.753 RESID 263 (L): HA 3.970 3.970 4.309 -0.339 RESID 263 (L): CA 57.388 57.388 57.613 -0.225 RESID 263 (L): CB 41.854 41.854 41.392 0.462 RESID 263 (L): H 7.925 7.925 7.590 0.335 RESID 264 (T): N 109.105 109.105 114.679 -5.574 RESID 264 (T): HA 4.193 4.193 4.177 0.016 RESID 264 (T): C 178.684 178.684 176.119 2.565 RESID 264 (T): CA 64.380 64.380 66.122 -1.742 RESID 264 (T): CB 68.879 68.879 68.733 0.146 RESID 264 (T): H 7.919 7.919 7.598 0.321 RESID 265 (T): N 112.907 112.907 117.252 -4.345 RESID 265 (T): HA 4.366 4.366 3.995 0.371 RESID 265 (T): C 175.959 175.959 175.174 0.785 RESID 265 (T): CA 63.362 63.362 66.371 -3.009 RESID 265 (T): CB 69.856 69.856 68.783 1.073 RESID 265 (T): H 7.782 7.782 7.549 0.233 RESID 266 (Q): N 120.675 120.675 118.954 1.721 RESID 266 (Q): HA 4.383 4.383 4.271 0.112 RESID 266 (Q): C 175.667 175.667 178.084 -2.417 RESID 266 (Q): CA 56.451 56.451 57.962 -1.511 RESID 266 (Q): CB 29.312 29.312 28.801 0.511 RESID 266 (Q): H 8.018 8.018 7.705 0.313 RESID 267 (S): N 115.321 115.321 117.196 -1.875 RESID 267 (S): HA 4.649 4.649 4.337 0.312 RESID 267 (S): C 176.659 176.659 176.348 0.311 RESID 267 (S): CA 59.069 59.069 61.091 -2.022 RESID 267 (S): CB 63.864 63.864 62.873 0.991 RESID 267 (S): H 8.063 8.063 7.890 0.173 RESID 268 (S): N 116.990 116.990 115.300 1.690 RESID 268 (S): HA 4.446 4.446 4.564 -0.118 RESID 268 (S): C 175.005 175.005 175.843 -0.838 RESID 268 (S): CA 58.974 58.974 59.111 -0.137 RESID 268 (S): CB 63.923 63.923 63.281 0.642 RESID 268 (S): H 8.205 8.205 7.887 0.318 RESID 269 (G): N 110.471 110.471 108.943 1.528 RESID 269 (G): C 175.374 175.374 176.304 -0.930 RESID 269 (G): CA 45.788 45.788 46.412 -0.624 RESID 269 (G): H 8.371 8.371 8.085 0.286 RESID 270 (S): N 115.418 115.418 116.125 -0.707 RESID 270 (S): HA 4.478 4.478 4.459 0.019 RESID 270 (S): C 174.433 174.433 175.718 -1.285 RESID 270 (S): CA 58.744 58.744 59.921 -1.177 RESID 270 (S): CB 63.977 63.977 62.921 1.056 RESID 270 (S): H 8.065 8.065 7.767 0.298 RESID 271 (R): N 121.822 121.822 120.055 1.767 RESID 271 (R): HA 4.328 4.328 4.384 -0.056 RESID 271 (R): C 174.588 174.588 175.783 -1.195 RESID 271 (R): CA 56.370 56.370 55.924 0.446 RESID 271 (R): CB 30.795 30.795 28.805 1.990 RESID 271 (R): H 8.225 8.225 8.094 0.131 RESID 272 (A): N 123.488 123.488 122.105 1.383 RESID 272 (A): HA 4.340 4.340 4.219 0.121 RESID 272 (A): C 175.948 175.948 178.268 -2.320 RESID 272 (A): CA 52.559 52.559 53.102 -0.543 RESID 272 (A): CB 19.420 19.420 18.780 0.640 RESID 272 (A): H 8.088 8.088 7.747 0.341 RESID 273 (S): N 113.942 113.942 115.365 -1.423 RESID 273 (S): HA 4.348 4.348 4.240 0.108 RESID 273 (S): C 176.784 176.784 174.151 2.633 RESID 273 (S): CA 57.889 57.889 61.322 -3.433 RESID 273 (S): CB 64.373 64.373 63.713 0.660 RESID 273 (S): H 7.910 7.910 7.951 -0.041 RESID 274 (L): N 122.723 122.723 111.364 11.359 RESID 274 (L): HA 4.507 4.507 4.751 -0.244 RESID 274 (L): C 173.635 173.635 174.021 -0.386 RESID 274 (L): CA 53.384 53.384 52.612 0.772 RESID 274 (L): CB 42.149 42.149 42.516 -0.367 RESID 274 (L): H 8.050 8.050 7.608 0.442 RESID 275 (P): CA 63.566 63.566 63.434 0.132 RESID 276 (K): N 117.423 117.423 120.616 -3.193 RESID 276 (K): HA 4.263 4.263 4.578 -0.315 RESID 276 (K): CA 56.564 56.564 56.830 -0.266 RESID 276 (K): H 8.326 8.326 8.599 -0.273 RESID 277 (V): N 118.112 118.112 120.771 -2.659 RESID 277 (V): HA 3.918 3.918 3.874 0.044 RESID 277 (V): CA 63.931 63.931 66.683 -2.752 RESID 277 (V): CB 32.102 32.102 31.790 0.312 RESID 277 (V): H 7.885 7.885 8.391 -0.506 RESID 278 (S): N 117.266 117.266 114.796 2.470 RESID 278 (S): HA 4.420 4.420 4.287 0.133 RESID 278 (S): CA 58.903 58.903 60.484 -1.581 RESID 278 (S): CB 64.078 64.078 62.962 1.116 RESID 278 (S): H 8.318 8.318 8.708 -0.390 RESID 279 (Y): N 118.921 118.921 123.087 -4.166 RESID 279 (Y): HA 3.959 3.959 4.181 -0.222 RESID 279 (Y): CA 58.518 58.518 60.375 -1.857 RESID 279 (Y): H 8.199 8.199 8.097 0.102 RESID 280 (V): N 116.581 116.581 119.392 -2.811 RESID 280 (V): HA 3.965 3.965 3.213 0.752 RESID 280 (V): CA 63.184 63.184 66.734 -3.550 RESID 280 (V): H 7.809 7.809 7.608 0.201 RESID 281 (K): N 119.781 119.781 119.028 0.753 RESID 281 (K): HA 4.312 4.312 3.889 0.423 RESID 281 (K): CA 57.374 57.374 59.337 -1.963 RESID 281 (K): CB 32.374 32.374 32.307 0.067 RESID 281 (K): H 7.798 7.798 7.401 0.397 RESID 282 (A): N 121.141 121.141 119.587 1.554 RESID 282 (A): HA 4.385 4.385 3.854 0.531 RESID 282 (A): C 174.646 174.646 178.525 -3.879 RESID 282 (A): CA 55.361 55.361 53.980 1.381 RESID 282 (A): CB 19.618 19.618 18.108 1.510 RESID 282 (A): H 7.768 7.768 7.369 0.399 RESID 283 (I): N 120.094 120.094 118.768 1.326 RESID 283 (I): HA 4.027 4.027 3.650 0.377 RESID 283 (I): CA 62.476 62.476 64.493 -2.017 RESID 283 (I): CB 39.350 39.350 37.892 1.458 RESID 283 (I): H 8.121 8.121 7.324 0.797 RESID 284 (D): N 118.609 118.609 119.968 -1.359 RESID 284 (D): CA 53.754 53.754 57.551 -3.797 RESID 284 (D): CB 39.408 39.408 40.828 -1.420 RESID 284 (D): H 8.241 8.241 7.712 0.529 RESID 285 (I): N 120.285 120.285 118.710 1.575 RESID 285 (I): HA 4.007 4.007 4.201 -0.194 RESID 285 (I): CA 65.812 65.812 63.278 2.534 RESID 285 (I): CB 39.341 39.341 39.062 0.279 RESID 285 (I): H 8.339 8.339 7.220 1.119 RESID 286 (W): N 120.674 120.674 120.323 0.351 RESID 286 (W): HA 4.647 4.647 4.631 0.016 RESID 286 (W): CB 29.407 29.407 29.170 0.237 RESID 286 (W): H 8.332 8.332 8.084 0.248 RESID 287 (L): N 119.045 119.045 117.852 1.193 RESID 287 (L): HA 4.033 4.033 4.492 -0.459 RESID 287 (L): H 8.306 8.306 7.604 0.702 RESID 288 (A): N 120.759 120.759 120.669 0.090 RESID 288 (A): CA 54.020 54.020 53.329 0.691 RESID 288 (A): CB 19.285 19.285 19.452 -0.167 RESID 288 (A): H 7.706 7.706 7.800 -0.094 RESID 289 (V): N 117.730 117.730 121.100 -3.370 RESID 289 (V): H 7.653 7.653 8.506 -0.853 RESID 290 (C): N 118.044 118.044 115.853 2.191 RESID 290 (C): HA 4.496 4.496 4.623 -0.127 RESID 290 (C): H 8.364 8.364 8.111 0.253 RESID 291 (L): N 120.187 120.187 123.616 -3.429 RESID 291 (L): HA 4.276 4.276 4.188 0.088 RESID 291 (L): H 8.001 8.001 7.526 0.475 RESID 292 (L): N 120.869 120.869 118.118 2.751 RESID 292 (L): HA 4.292 4.292 4.053 0.239 RESID 292 (L): CA 55.981 55.981 58.435 -2.454 RESID 292 (L): CB 39.198 39.198 42.047 -2.849 RESID 292 (L): H 8.148 8.148 8.406 -0.258 RESID 293 (F): N 119.694 119.694 118.959 0.735 RESID 293 (F): HA 4.442 4.442 4.253 0.189 RESID 293 (F): CB 39.154 39.154 39.026 0.128 RESID 293 (F): H 8.302 8.302 7.887 0.415 RESID 294 (V): N 116.903 116.903 116.186 0.717 RESID 294 (V): H 7.644 7.644 7.599 0.045 RESID 295 (F): N 117.210 117.210 122.879 -5.669 RESID 295 (F): HA 3.210 3.210 4.348 -1.138 RESID 295 (F): CA 55.332 55.332 60.948 -5.616 RESID 295 (F): CB 35.932 35.932 39.833 -3.901 RESID 295 (F): H 8.197 8.197 7.703 0.494 RESID 296 (S): N 115.617 115.617 114.810 0.807 RESID 296 (S): CA 58.263 58.263 61.323 -3.060 RESID 296 (S): CB 64.048 64.048 63.190 0.858 RESID 296 (S): H 8.405 8.405 7.748 0.657 RESID 297 (A): N 122.102 122.102 123.770 -1.668 RESID 297 (A): HA 3.996 3.996 4.473 -0.477 RESID 297 (A): CA 54.614 54.614 54.703 -0.089 RESID 297 (A): CB 16.580 16.580 18.309 -1.730 RESID 297 (A): H 8.279 8.279 7.683 0.596 RESID 298 (L): N 120.966 120.966 119.378 1.588 RESID 298 (L): HA 4.202 4.202 4.204 -0.002 RESID 298 (L): CA 54.066 54.066 57.180 -3.114 RESID 298 (L): CB 41.582 41.582 42.337 -0.755 RESID 298 (L): H 7.851 7.851 7.471 0.380 RESID 299 (L): N 119.105 119.105 119.220 -0.115 RESID 299 (L): HA 4.029 4.029 3.925 0.104 RESID 299 (L): H 8.176 8.176 7.435 0.741 RESID 300 (E): N 118.513 118.513 119.366 -0.853 RESID 300 (E): HA 4.233 4.233 4.164 0.069 RESID 300 (E): CA 57.204 57.204 59.081 -1.877 RESID 300 (E): CB 28.883 28.883 29.595 -0.712 RESID 300 (E): H 7.992 7.992 7.742 0.250 RESID 301 (Y): N 119.370 119.370 118.729 0.641 RESID 301 (Y): HA 4.313 4.313 4.405 -0.092 RESID 301 (Y): CA 57.987 57.987 60.611 -2.623 RESID 301 (Y): H 8.105 8.105 7.801 0.304 RESID 302 (A): N 122.939 122.939 120.587 2.352 RESID 302 (A): HA 4.241 4.241 4.554 -0.313 RESID 302 (A): CA 53.358 53.358 52.828 0.530 RESID 302 (A): CB 19.058 19.058 18.768 0.290 RESID 302 (A): H 8.069 8.069 7.633 0.436 RESID 303 (A): N 121.785 121.785 122.882 -1.097 RESID 303 (A): HA 4.340 4.340 4.262 0.078 RESID 303 (A): CA 55.572 55.572 54.785 0.787 RESID 303 (A): CB 19.446 19.446 18.389 1.057 RESID 303 (A): H 7.977 7.977 7.535 0.442 RESID 304 (V): N 117.994 117.994 118.226 -0.232 RESID 304 (V): HA 4.207 4.207 3.523 0.684 RESID 304 (V): H 7.889 7.889 7.634 0.255 RESID 305 (N): N 119.445 119.445 117.660 1.785 RESID 305 (N): HA 4.236 4.236 4.612 -0.376 RESID 305 (N): CA 53.620 53.620 55.629 -2.009 RESID 305 (N): CB 39.530 39.530 38.335 1.195 RESID 305 (N): H 8.232 8.232 8.501 -0.269 RESID 306 (F): N 120.025 120.025 118.925 1.100 RESID 306 (F): HA 4.161 4.161 4.422 -0.261 RESID 306 (F): CA 56.316 56.316 58.861 -2.545 RESID 306 (F): CB 38.932 38.932 38.849 0.083 RESID 306 (F): H 8.081 8.081 7.414 0.667 RESID 307 (V): N 117.925 117.925 119.777 -1.852 RESID 307 (V): HA 4.257 4.257 3.486 0.771 RESID 307 (V): CA 64.458 64.458 65.133 -0.675 RESID 307 (V): CB 32.181 32.181 31.748 0.433 RESID 307 (V): H 7.919 7.919 7.316 0.603 RESID 308 (S): N 117.306 117.306 113.187 4.119 RESID 308 (S): HA 4.339 4.339 4.412 -0.073 RESID 308 (S): CA 58.727 58.727 58.447 0.280 RESID 308 (S): CB 63.974 63.974 63.962 0.012 RESID 308 (S): H 7.811 7.811 7.808 0.003 RESID 309 (R): N 122.708 122.708 118.185 4.523 RESID 309 (R): CA 55.923 55.923 57.765 -1.842 RESID 309 (R): CB 31.028 31.028 28.615 2.413 RESID 309 (R): H 8.189 8.189 7.822 0.367 RESID 310 (Q): N 120.667 120.667 113.455 7.212 RESID 310 (Q): CA 55.880 55.880 55.250 0.630 RESID 310 (Q): CB 29.072 29.072 28.796 0.276 RESID 310 (Q): H 8.318 8.318 7.757 0.561 RESID 311 (R): N 120.231 120.231 122.683 -2.452 RESID 311 (R): HA 3.946 3.946 4.091 -0.145 RESID 311 (R): CA 56.860 56.860 58.355 -1.495 RESID 311 (R): CB 32.963 32.963 29.794 3.169 RESID 311 (R): H 7.964 7.964 8.890 -0.926 RESID 312 (E): N 121.301 121.301 121.157 0.144 RESID 312 (E): HA 4.660 4.660 4.118 0.542 RESID 312 (E): CA 58.039 58.039 58.998 -0.959 RESID 312 (E): H 8.657 8.657 8.760 -0.103 RESID 313 (F): N 118.725 118.725 118.594 0.131 RESID 313 (F): HA 4.224 4.224 4.720 -0.496 RESID 313 (F): CA 48.728 48.728 56.611 -7.883 RESID 313 (F): CB 39.520 39.520 39.819 -0.299 RESID 313 (F): H 8.010 8.010 7.722 0.288 RESID 314 (G): N 108.851 108.851 109.098 -0.247 RESID 314 (G): C 176.045 176.045 174.622 1.423 RESID 314 (G): CA 45.769 45.769 44.530 1.239 RESID 314 (G): H 8.105 8.105 7.644 0.461 RESID 315 (G): N 108.397 108.397 109.363 -0.966 RESID 315 (G): CA 46.201 46.201 44.348 1.853 RESID 315 (G): H 8.427 8.427 7.502 0.925 RESID 316 (G): N 108.034 108.034 107.217 0.817 RESID 316 (G): CA 45.878 45.878 44.392 1.486 RESID 316 (G): H 8.163 8.163 7.429 0.734 RESID 317 (G): N 109.266 109.266 107.574 1.692 RESID 317 (G): CA 46.344 46.344 44.340 2.005 RESID 317 (G): H 8.483 8.483 7.681 0.802 N HA C CA CB H RESID 217 (E): 2.038 ----- -5.118 -0.632 -1.474 0.864 RESID 218 (R): 0.606 0.114 ----- -1.159 2.881 -0.405 RESID 219 (Q): 2.987 -0.380 ----- 0.559 0.171 -0.305 RESID 220 (L): -2.618 -0.211 0.846 0.487 0.086 -0.099 RESID 221 (G): 1.782 ----- ----- -1.667 ----- 0.039 RESID 222 (Y): -2.205 0.118 ----- -3.620 1.838 -0.107 RESID 223 (Y): 0.561 0.634 ----- -4.966 0.206 0.450 RESID 224 (L): -2.382 0.122 ----- -0.812 ----- -0.092 RESID 225 (I): -1.493 0.703 ----- -2.355 2.266 0.422 RESID 226 (Q): 6.257 0.218 ----- -2.280 0.701 0.912 RESID 227 (L): 2.476 ----- ----- 1.897 -0.705 0.540 RESID 228 (Y): -3.124 -0.320 ----- 1.009 0.712 0.344 RESID 229 (I): -2.016 -0.090 ----- ----- ----- 0.326 RESID 230 (P): ----- ----- ----- -2.270 5.258 ----- RESID 231 (S): 0.931 0.405 -1.436 -3.557 0.802 0.751 RESID 232 (L): -1.709 0.334 ----- -0.305 ----- -0.177 RESID 233 (L): 0.544 0.245 ----- ----- ----- 0.346 RESID 234 (I): 2.124 ----- ----- -1.513 1.226 -0.432 RESID 235 (V): -2.155 0.347 ----- -3.200 0.565 0.383 RESID 236 (I): -2.670 0.354 0.483 -1.811 0.868 0.142 RESID 237 (L): 0.934 0.136 ----- 0.744 -2.251 0.673 RESID 238 (S): 0.146 0.089 ----- -3.309 1.088 0.680 RESID 239 (W): -2.512 -0.455 ----- -2.991 -1.048 0.683 RESID 240 (I): 0.617 ----- ----- -2.312 ----- 0.553 RESID 241 (S): 1.151 -0.724 ----- -1.537 -0.336 -0.308 RESID 242 (F): -4.882 0.147 ----- -3.939 0.734 0.107 RESID 243 (W): 0.384 0.032 ----- -1.114 0.661 0.070 RESID 244 (I): 2.359 1.021 ----- 0.226 -0.630 0.967 RESID 245 (N): -0.680 0.157 ----- -1.731 0.543 0.042 RESID 246 (L): 0.714 0.525 ----- -1.217 1.511 0.633 RESID 247 (D): 3.274 ----- ----- 0.265 -3.386 0.743 RESID 248 (A): -1.551 -0.000 ----- 0.090 -0.540 0.491 RESID 249 (A): 3.428 -0.414 ----- 2.425 0.022 0.420 RESID 250 (P): ----- ----- ----- -1.517 ----- ----- RESID 251 (A): -1.437 0.104 ----- -0.301 0.882 -0.117 RESID 252 (R): 0.561 0.203 ----- -2.598 9.151 0.502 RESID 253 (V): 0.957 ----- ----- -1.705 0.285 -0.033 RESID 254 (G): -0.963 ----- ----- -0.879 ----- -0.044 RESID 255 (L): 0.550 0.140 ----- 0.552 0.766 0.473 RESID 256 (G): 1.564 ----- ----- -1.143 ----- 0.671 RESID 257 (I): 2.571 0.728 ----- 1.075 4.164 -0.008 RESID 258 (T): -2.610 0.458 ----- -0.102 2.975 0.725 RESID 259 (T): 0.543 0.098 ----- ----- 1.552 0.633 RESID 260 (V): -3.718 0.129 ----- -0.915 0.822 0.379 RESID 261 (L): 1.388 -0.175 ----- -1.361 -2.169 0.777 RESID 262 (T): 0.146 0.477 ----- -3.992 1.024 0.589 RESID 263 (L): 0.753 -0.339 ----- -0.225 0.462 0.335 RESID 264 (T): -5.574 0.016 2.565 -1.742 0.146 0.321 RESID 265 (T): -4.345 0.371 0.785 -3.009 1.073 0.233 RESID 266 (Q): 1.721 0.112 -2.417 -1.511 0.511 0.313 RESID 267 (S): -1.875 0.312 0.311 -2.022 0.991 0.173 RESID 268 (S): 1.690 -0.118 -0.838 -0.137 0.642 0.318 RESID 269 (G): 1.528 ----- -0.930 -0.624 ----- 0.286 RESID 270 (S): -0.707 0.019 -1.285 -1.177 1.056 0.298 RESID 271 (R): 1.767 -0.056 -1.195 0.446 1.990 0.131 RESID 272 (A): 1.383 0.121 -2.320 -0.543 0.640 0.341 RESID 273 (S): -1.423 0.108 2.633 -3.433 0.660 -0.041 RESID 274 (L): 11.359 -0.244 -0.386 0.772 -0.367 0.442 RESID 275 (P): ----- ----- ----- 0.132 ----- ----- RESID 276 (K): -3.193 -0.315 ----- -0.266 ----- -0.273 RESID 277 (V): -2.659 0.044 ----- -2.752 0.312 -0.506 RESID 278 (S): 2.470 0.133 ----- -1.581 1.116 -0.390 RESID 279 (Y): -4.166 -0.222 ----- -1.857 ----- 0.102 RESID 280 (V): -2.811 0.752 ----- -3.550 ----- 0.201 RESID 281 (K): 0.753 0.423 ----- -1.963 0.067 0.397 RESID 282 (A): 1.554 0.531 -3.879 1.381 1.510 0.399 RESID 283 (I): 1.326 0.377 ----- -2.017 1.458 0.797 RESID 284 (D): -1.359 ----- ----- -3.797 -1.420 0.529 RESID 285 (I): 1.575 -0.194 ----- 2.534 0.279 1.119 RESID 286 (W): 0.351 0.016 ----- ----- 0.237 0.248 RESID 287 (L): 1.193 -0.459 ----- ----- ----- 0.702 RESID 288 (A): 0.090 ----- ----- 0.691 -0.167 -0.094 RESID 289 (V): -3.370 ----- ----- ----- ----- -0.853 RESID 290 (C): 2.191 -0.127 ----- ----- ----- 0.253 RESID 291 (L): -3.429 0.088 ----- ----- ----- 0.475 RESID 292 (L): 2.751 0.239 ----- -2.454 -2.849 -0.258 RESID 293 (F): 0.735 0.189 ----- ----- 0.128 0.415 RESID 294 (V): 0.717 ----- ----- ----- ----- 0.045 RESID 295 (F): -5.669 -1.138 ----- -5.616 -3.901 0.494 RESID 296 (S): 0.807 ----- ----- -3.060 0.858 0.657 RESID 297 (A): -1.668 -0.477 ----- -0.089 -1.730 0.596 RESID 298 (L): 1.588 -0.002 ----- -3.114 -0.755 0.380 RESID 299 (L): -0.115 0.104 ----- ----- ----- 0.741 RESID 300 (E): -0.853 0.069 ----- -1.877 -0.712 0.250 RESID 301 (Y): 0.641 -0.092 ----- -2.623 ----- 0.304 RESID 302 (A): 2.352 -0.313 ----- 0.530 0.290 0.436 RESID 303 (A): -1.097 0.078 ----- 0.787 1.057 0.442 RESID 304 (V): -0.232 0.684 ----- ----- ----- 0.255 RESID 305 (N): 1.785 -0.376 ----- -2.009 1.195 -0.269 RESID 306 (F): 1.100 -0.261 ----- -2.545 0.083 0.667 RESID 307 (V): -1.852 0.771 ----- -0.675 0.433 0.603 RESID 308 (S): 4.119 -0.073 ----- 0.280 0.012 0.003 RESID 309 (R): 4.523 ----- ----- -1.842 2.413 0.367 RESID 310 (Q): 7.212 ----- ----- 0.630 0.276 0.561 RESID 311 (R): -2.452 -0.145 ----- -1.495 3.169 -0.926 RESID 312 (E): 0.144 0.542 ----- -0.959 ----- -0.103 RESID 313 (F): 0.131 -0.496 ----- -7.883 -0.299 0.288 RESID 314 (G): -0.247 ----- 1.423 1.239 ----- 0.461 RESID 315 (G): -0.966 ----- ----- 1.853 ----- 0.925 RESID 316 (G): 0.817 ----- ----- 1.486 ----- 0.734 RESID 317 (G): 1.692 ----- ----- 2.005 ----- 0.802 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 99 Average Difference: -0.132 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 94 Average Difference: -0.106 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 2.122 ppm Count: 17 Average Difference: 0.633 +/- 2.087 ppm DATA CS_STAT_INFO CA RMS: 2.192 ppm Count: 90 Average Difference: 1.184 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 1.876 ppm Count: 75 Average Difference: -0.591 +/- 1.792 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 99 Average Difference: -0.298 +/- 0.389 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 118.096 2.147 RESID 216 (L): HA 3.923 3.923 4.720 -0.797 RESID 216 (L): CA 55.258 55.258 55.087 0.171 RESID 216 (L): CB 42.751 42.751 41.417 1.333 RESID 216 (L): H 8.374 8.374 8.008 0.366 RESID 217 (E): N 123.161 123.161 120.014 3.147 RESID 217 (E): C 173.165 173.165 178.532 -5.367 RESID 217 (E): CA 57.383 57.383 57.460 -0.077 RESID 217 (E): CB 29.126 29.126 30.171 -1.045 RESID 217 (E): H 8.803 8.803 8.518 0.285 RESID 218 (R): N 118.419 118.419 118.731 -0.312 RESID 218 (R): HA 4.291 4.291 4.154 0.137 RESID 218 (R): CA 55.929 55.929 57.889 -1.960 RESID 218 (R): CB 32.620 32.620 29.866 2.755 RESID 218 (R): H 8.145 8.145 8.362 -0.217 RESID 219 (Q): N 118.780 118.780 115.368 3.412 RESID 219 (Q): HA 4.151 4.151 4.406 -0.255 RESID 219 (Q): CA 56.285 56.285 55.574 0.711 RESID 219 (Q): CB 28.855 28.855 28.614 0.240 RESID 219 (Q): H 7.933 7.933 8.138 -0.205 RESID 220 (L): N 117.836 117.836 120.481 -2.645 RESID 220 (L): HA 4.197 4.197 4.290 -0.093 RESID 220 (L): C 179.480 179.480 178.735 0.745 RESID 220 (L): CA 57.022 57.022 56.603 0.419 RESID 220 (L): CB 42.191 42.191 42.244 -0.053 RESID 220 (L): H 7.679 7.679 7.671 0.008 RESID 221 (G): N 109.373 109.373 107.900 1.473 RESID 221 (G): CA 45.891 45.891 47.301 -1.410 RESID 221 (G): H 8.238 8.238 8.344 -0.106 RESID 222 (Y): N 120.085 120.085 121.964 -1.879 RESID 222 (Y): HA 4.620 4.620 4.146 0.474 RESID 222 (Y): CA 56.143 56.143 61.396 -5.253 RESID 222 (Y): CB 40.049 40.049 38.468 1.581 RESID 222 (Y): H 8.044 8.044 8.015 0.029 RESID 223 (Y): N 119.228 119.228 119.274 -0.046 RESID 223 (Y): HA 4.546 4.546 4.306 0.240 RESID 223 (Y): CA 56.038 56.038 60.669 -4.631 RESID 223 (Y): CB 38.632 38.632 38.438 0.194 RESID 223 (Y): H 8.289 8.289 8.032 0.257 RESID 224 (L): N 117.438 117.438 120.208 -2.770 RESID 224 (L): HA 4.149 4.149 3.926 0.223 RESID 224 (L): CA 56.911 56.911 57.544 -0.633 RESID 224 (L): H 7.549 7.549 7.505 0.044 RESID 225 (I): N 118.348 118.348 119.990 -1.642 RESID 225 (I): HA 4.285 4.285 3.433 0.852 RESID 225 (I): CA 62.342 62.342 65.504 -3.163 RESID 225 (I): CB 39.470 39.470 37.679 1.791 RESID 225 (I): H 8.042 8.042 7.675 0.367 RESID 226 (Q): N 123.870 123.870 117.543 6.327 RESID 226 (Q): HA 4.250 4.250 3.976 0.274 RESID 226 (Q): CA 55.817 55.817 58.126 -2.309 RESID 226 (Q): CB 29.373 29.373 28.784 0.589 RESID 226 (Q): H 8.251 8.251 7.339 0.912 RESID 227 (L): N 121.283 121.283 118.643 2.640 RESID 227 (L): CA 58.371 58.371 56.285 2.086 RESID 227 (L): CB 41.960 41.960 42.440 -0.480 RESID 227 (L): H 7.984 7.984 7.356 0.628 RESID 228 (Y): N 116.139 116.139 118.276 -2.137 RESID 228 (Y): HA 4.084 4.084 4.157 -0.073 RESID 228 (Y): CA 60.877 60.877 59.252 1.625 RESID 228 (Y): CB 38.764 38.764 37.973 0.791 RESID 228 (Y): H 8.030 8.030 7.574 0.456 RESID 229 (I): N 118.591 118.591 120.569 -1.978 RESID 229 (I): HA 3.863 3.863 3.815 0.048 RESID 229 (I): H 8.001 8.001 7.579 0.422 RESID 230 (P): CA 63.656 63.656 66.175 -2.519 RESID 230 (P): CB 36.362 36.362 31.048 5.314 RESID 231 (S): N 115.673 115.673 114.378 1.295 RESID 231 (S): HA 4.510 4.510 4.063 0.447 RESID 231 (S): C 174.979 174.979 176.741 -1.762 RESID 231 (S): CA 58.951 58.951 61.563 -2.612 RESID 231 (S): CB 63.832 63.832 62.903 0.929 RESID 231 (S): H 8.375 8.375 7.608 0.767 RESID 232 (L): N 120.503 120.503 121.245 -0.742 RESID 232 (L): HA 4.341 4.341 3.915 0.426 RESID 232 (L): CA 56.563 56.563 57.062 -0.499 RESID 232 (L): H 8.006 8.006 8.106 -0.100 RESID 233 (L): N 122.005 122.005 121.012 0.993 RESID 233 (L): HA 4.252 4.252 3.926 0.326 RESID 233 (L): H 7.952 7.952 7.697 0.255 RESID 234 (I): N 120.294 120.294 118.537 1.757 RESID 234 (I): CA 63.411 63.411 64.315 -0.904 RESID 234 (I): CB 39.027 39.027 38.225 0.802 RESID 234 (I): H 7.754 7.754 8.113 -0.359 RESID 235 (V): N 118.367 118.367 120.451 -2.084 RESID 235 (V): HA 3.963 3.963 3.611 0.352 RESID 235 (V): CA 63.399 63.399 66.322 -2.923 RESID 235 (V): CB 32.095 32.095 31.484 0.611 RESID 235 (V): H 7.683 7.683 7.243 0.440 RESID 236 (I): N 117.354 117.354 119.918 -2.564 RESID 236 (I): HA 4.094 4.094 3.737 0.357 RESID 236 (I): C 177.696 177.696 177.417 0.279 RESID 236 (I): CA 62.908 62.908 64.873 -1.965 RESID 236 (I): CB 38.860 38.860 37.994 0.866 RESID 236 (I): H 7.814 7.814 7.592 0.222 RESID 237 (L): N 120.129 120.129 118.543 1.586 RESID 237 (L): HA 4.251 4.251 4.012 0.239 RESID 237 (L): CA 57.993 57.993 57.257 0.736 RESID 237 (L): CB 39.423 39.423 41.460 -2.037 RESID 237 (L): H 8.360 8.360 7.700 0.660 RESID 238 (S): N 115.737 115.737 115.430 0.307 RESID 238 (S): HA 4.279 4.279 4.178 0.101 RESID 238 (S): CA 58.655 58.655 61.820 -3.165 RESID 238 (S): CB 64.044 64.044 62.867 1.177 RESID 238 (S): H 8.142 8.142 7.693 0.449 RESID 239 (W): N 118.826 118.826 121.443 -2.617 RESID 239 (W): HA 4.167 4.167 4.577 -0.410 RESID 239 (W): CA 57.868 57.868 61.007 -3.139 RESID 239 (W): CB 28.689 28.689 29.669 -0.980 RESID 239 (W): H 8.465 8.465 7.679 0.786 RESID 240 (I): N 118.365 118.365 116.993 1.372 RESID 240 (I): CA 62.055 62.055 64.128 -2.073 RESID 240 (I): H 8.257 8.257 7.625 0.632 RESID 241 (S): N 116.826 116.826 114.486 2.340 RESID 241 (S): HA 4.054 4.054 4.922 -0.868 RESID 241 (S): CA 58.995 58.995 59.095 -0.100 RESID 241 (S): CB 64.081 64.081 63.835 0.246 RESID 241 (S): H 8.153 8.153 8.288 -0.135 RESID 242 (F): N 120.150 120.150 124.762 -4.612 RESID 242 (F): HA 4.401 4.401 4.345 0.056 RESID 242 (F): CA 56.617 56.617 60.000 -3.383 RESID 242 (F): CB 39.561 39.561 39.078 0.483 RESID 242 (F): H 8.232 8.232 7.928 0.304 RESID 243 (W): N 118.748 118.748 118.653 0.095 RESID 243 (W): HA 4.216 4.216 4.195 0.021 RESID 243 (W): CA 58.283 58.283 59.273 -0.990 RESID 243 (W): CB 28.817 28.817 28.097 0.720 RESID 243 (W): H 8.047 8.047 8.076 -0.029 RESID 244 (I): N 120.549 120.549 116.886 3.663 RESID 244 (I): HA 4.660 4.660 3.766 0.894 RESID 244 (I): CA 60.804 60.804 60.694 0.110 RESID 244 (I): CB 38.530 38.530 38.933 -0.403 RESID 244 (I): H 8.237 8.237 6.968 1.269 RESID 245 (N): N 118.750 118.750 119.508 -0.758 RESID 245 (N): HA 4.633 4.633 4.536 0.097 RESID 245 (N): CA 53.779 53.779 55.008 -1.229 RESID 245 (N): CB 38.899 38.899 38.014 0.885 RESID 245 (N): H 8.143 8.143 8.216 -0.073 RESID 246 (L): N 119.950 119.950 119.789 0.161 RESID 246 (L): HA 4.092 4.092 3.641 0.451 RESID 246 (L): CA 55.999 55.999 57.069 -1.071 RESID 246 (L): CB 43.200 43.200 41.589 1.611 RESID 246 (L): H 8.134 8.134 7.352 0.782 RESID 247 (D): N 117.584 117.584 114.692 2.892 RESID 247 (D): CA 55.299 55.299 54.954 0.345 RESID 247 (D): CB 38.271 38.271 41.364 -3.093 RESID 247 (D): H 8.102 8.102 7.383 0.719 RESID 248 (A): N 121.083 121.083 122.773 -1.690 RESID 248 (A): HA 4.063 4.063 4.067 -0.004 RESID 248 (A): CA 54.203 54.203 54.051 0.152 RESID 248 (A): CB 18.730 18.730 19.281 -0.551 RESID 248 (A): H 8.058 8.058 7.599 0.459 RESID 249 (A): N 120.786 120.786 117.417 3.369 RESID 249 (A): HA 4.219 4.219 4.653 -0.434 RESID 249 (A): CA 53.359 53.359 50.845 2.514 RESID 249 (A): CB 19.179 19.179 19.138 0.041 RESID 249 (A): H 7.819 7.819 7.403 0.416 RESID 250 (P): CA 63.103 63.103 64.609 -1.506 RESID 251 (A): N 121.017 121.017 122.596 -1.579 RESID 251 (A): HA 4.194 4.194 4.047 0.147 RESID 251 (A): CA 54.327 54.327 54.904 -0.577 RESID 251 (A): CB 19.300 19.300 18.326 0.974 RESID 251 (A): H 8.053 8.053 8.199 -0.146 RESID 252 (R): N 119.180 119.180 117.989 1.191 RESID 252 (R): HA 4.289 4.289 4.134 0.155 RESID 252 (R): CA 56.507 56.507 59.057 -2.550 RESID 252 (R): CB 39.423 39.423 30.360 9.063 RESID 252 (R): H 8.102 8.102 7.594 0.508 RESID 253 (V): N 118.180 118.180 118.324 -0.144 RESID 253 (V): CA 63.356 63.356 65.759 -2.403 RESID 253 (V): CB 31.977 31.977 31.575 0.402 RESID 253 (V): H 7.680 7.680 7.350 0.330 RESID 254 (G): N 107.662 107.662 107.995 -0.333 RESID 254 (G): CA 46.533 46.533 47.036 -0.503 RESID 254 (G): H 8.310 8.310 8.505 -0.195 RESID 255 (L): N 121.288 121.288 121.374 -0.086 RESID 255 (L): HA 4.370 4.370 4.217 0.153 RESID 255 (L): CA 57.285 57.285 56.522 0.763 RESID 255 (L): CB 42.635 42.635 42.075 0.559 RESID 255 (L): H 7.951 7.951 7.497 0.454 RESID 256 (G): N 109.115 109.115 107.076 2.039 RESID 256 (G): CA 45.803 45.803 47.069 -1.266 RESID 256 (G): H 8.252 8.252 7.738 0.514 RESID 257 (I): N 120.637 120.637 117.266 3.371 RESID 257 (I): HA 4.660 4.660 3.997 0.663 RESID 257 (I): CA 65.238 65.238 64.080 1.158 RESID 257 (I): CB 41.815 41.815 37.675 4.140 RESID 257 (I): H 8.227 8.227 7.745 0.482 RESID 258 (T): N 113.902 113.902 116.977 -3.075 RESID 258 (T): HA 4.664 4.664 4.234 0.430 RESID 258 (T): CA 66.103 66.103 66.545 -0.442 RESID 258 (T): CB 71.769 71.769 68.772 2.997 RESID 258 (T): H 8.256 8.256 7.500 0.756 RESID 259 (T): N 118.720 118.720 118.604 0.116 RESID 259 (T): HA 4.254 4.254 4.122 0.132 RESID 259 (T): CB 70.305 70.305 68.764 1.541 RESID 259 (T): H 8.073 8.073 7.580 0.493 RESID 260 (V): N 117.858 117.858 121.687 -3.829 RESID 260 (V): HA 3.985 3.985 3.869 0.116 RESID 260 (V): CA 64.241 64.241 64.784 -0.543 RESID 260 (V): CB 32.207 32.207 31.494 0.714 RESID 260 (V): H 7.902 7.902 7.438 0.464 RESID 261 (L): N 120.433 120.433 118.793 1.640 RESID 261 (L): HA 3.947 3.947 4.319 -0.372 RESID 261 (L): CA 55.959 55.959 57.039 -1.080 RESID 261 (L): CB 39.500 39.500 40.878 -1.378 RESID 261 (L): H 8.307 8.307 7.583 0.724 RESID 262 (T): N 115.717 115.717 115.667 0.050 RESID 262 (T): HA 4.705 4.705 4.253 0.452 RESID 262 (T): CA 61.896 61.896 66.127 -4.231 RESID 262 (T): CB 69.819 69.819 69.003 0.816 RESID 262 (T): H 8.175 8.175 7.722 0.453 RESID 263 (L): N 121.864 121.864 121.082 0.782 RESID 263 (L): HA 3.970 3.970 4.324 -0.354 RESID 263 (L): CA 57.388 57.388 57.092 0.296 RESID 263 (L): CB 41.854 41.854 41.966 -0.112 RESID 263 (L): H 7.925 7.925 7.693 0.232 RESID 264 (T): N 109.105 109.105 113.846 -4.741 RESID 264 (T): HA 4.193 4.193 4.282 -0.089 RESID 264 (T): C 178.684 178.684 175.910 2.774 RESID 264 (T): CA 64.380 64.380 66.236 -1.856 RESID 264 (T): CB 68.879 68.879 69.326 -0.447 RESID 264 (T): H 7.919 7.919 7.580 0.339 RESID 265 (T): N 112.907 112.907 116.712 -3.805 RESID 265 (T): HA 4.366 4.366 4.004 0.362 RESID 265 (T): C 175.959 175.959 175.152 0.807 RESID 265 (T): CA 63.362 63.362 65.514 -2.152 RESID 265 (T): CB 69.856 69.856 69.044 0.812 RESID 265 (T): H 7.782 7.782 7.535 0.247 RESID 266 (Q): N 120.675 120.675 120.191 0.484 RESID 266 (Q): HA 4.383 4.383 4.242 0.141 RESID 266 (Q): C 175.667 175.667 177.841 -2.174 RESID 266 (Q): CA 56.451 56.451 58.071 -1.620 RESID 266 (Q): CB 29.312 29.312 28.680 0.632 RESID 266 (Q): H 8.018 8.018 7.708 0.310 RESID 267 (S): N 115.321 115.321 114.865 0.456 RESID 267 (S): HA 4.649 4.649 4.387 0.262 RESID 267 (S): C 176.659 176.659 175.364 1.295 RESID 267 (S): CA 59.069 59.069 59.781 -0.712 RESID 267 (S): CB 63.864 63.864 62.702 1.162 RESID 267 (S): H 8.063 8.063 7.993 0.070 RESID 268 (S): N 116.990 116.990 115.369 1.621 RESID 268 (S): HA 4.446 4.446 4.506 -0.060 RESID 268 (S): C 175.005 175.005 175.407 -0.402 RESID 268 (S): CA 58.974 58.974 58.945 0.029 RESID 268 (S): CB 63.923 63.923 63.263 0.660 RESID 268 (S): H 8.205 8.205 7.585 0.620 RESID 269 (G): N 110.471 110.471 108.719 1.752 RESID 269 (G): C 175.374 175.374 175.764 -0.390 RESID 269 (G): CA 45.788 45.788 45.615 0.173 RESID 269 (G): H 8.371 8.371 7.665 0.706 RESID 270 (S): N 115.418 115.418 116.489 -1.071 RESID 270 (S): HA 4.478 4.478 4.399 0.079 RESID 270 (S): C 174.433 174.433 175.794 -1.361 RESID 270 (S): CA 58.744 58.744 59.488 -0.744 RESID 270 (S): CB 63.977 63.977 62.977 1.000 RESID 270 (S): H 8.065 8.065 7.946 0.119 RESID 271 (R): N 121.822 121.822 118.657 3.165 RESID 271 (R): HA 4.328 4.328 4.450 -0.122 RESID 271 (R): C 174.588 174.588 175.883 -1.295 RESID 271 (R): CA 56.370 56.370 54.731 1.639 RESID 271 (R): CB 30.795 30.795 28.219 2.576 RESID 271 (R): H 8.225 8.225 8.162 0.063 RESID 272 (A): N 123.488 123.488 122.171 1.317 RESID 272 (A): HA 4.340 4.340 4.226 0.114 RESID 272 (A): C 175.948 175.948 178.097 -2.149 RESID 272 (A): CA 52.559 52.559 52.964 -0.405 RESID 272 (A): CB 19.420 19.420 18.757 0.663 RESID 272 (A): H 8.088 8.088 7.725 0.363 RESID 273 (S): N 113.942 113.942 115.017 -1.075 RESID 273 (S): HA 4.348 4.348 4.279 0.069 RESID 273 (S): C 176.784 176.784 174.530 2.254 RESID 273 (S): CA 57.889 57.889 61.101 -3.212 RESID 273 (S): CB 64.373 64.373 63.725 0.648 RESID 273 (S): H 7.910 7.910 7.930 -0.020 RESID 274 (L): N 122.723 122.723 112.910 9.813 RESID 274 (L): HA 4.507 4.507 4.867 -0.360 RESID 274 (L): C 173.635 173.635 173.986 -0.351 RESID 274 (L): CA 53.384 53.384 52.559 0.825 RESID 274 (L): CB 42.149 42.149 42.597 -0.449 RESID 274 (L): H 8.050 8.050 7.728 0.322 RESID 275 (P): CA 63.566 63.566 63.317 0.249 RESID 276 (K): N 117.423 117.423 119.845 -2.422 RESID 276 (K): HA 4.263 4.263 4.590 -0.327 RESID 276 (K): CA 56.564 56.564 57.250 -0.686 RESID 276 (K): H 8.326 8.326 8.682 -0.356 RESID 277 (V): N 118.112 118.112 121.093 -2.981 RESID 277 (V): HA 3.918 3.918 3.910 0.008 RESID 277 (V): CA 63.931 63.931 65.526 -1.595 RESID 277 (V): CB 32.102 32.102 31.639 0.463 RESID 277 (V): H 7.885 7.885 8.305 -0.420 RESID 278 (S): N 117.266 117.266 114.879 2.387 RESID 278 (S): HA 4.420 4.420 4.327 0.093 RESID 278 (S): CA 58.903 58.903 60.691 -1.788 RESID 278 (S): CB 64.078 64.078 63.151 0.927 RESID 278 (S): H 8.318 8.318 8.524 -0.206 RESID 279 (Y): N 118.921 118.921 123.265 -4.344 RESID 279 (Y): HA 3.959 3.959 4.223 -0.264 RESID 279 (Y): CA 58.518 58.518 61.104 -2.586 RESID 279 (Y): H 8.199 8.199 7.790 0.409 RESID 280 (V): N 116.581 116.581 116.927 -0.346 RESID 280 (V): HA 3.965 3.965 3.381 0.584 RESID 280 (V): CA 63.184 63.184 65.489 -2.305 RESID 280 (V): H 7.809 7.809 7.512 0.297 RESID 281 (K): N 119.781 119.781 118.885 0.896 RESID 281 (K): HA 4.312 4.312 4.190 0.122 RESID 281 (K): CA 57.374 57.374 57.938 -0.563 RESID 281 (K): CB 32.374 32.374 31.851 0.523 RESID 281 (K): H 7.798 7.798 7.449 0.349 RESID 282 (A): N 121.141 121.141 120.992 0.149 RESID 282 (A): HA 4.385 4.385 4.368 0.017 RESID 282 (A): C 174.646 174.646 179.023 -4.377 RESID 282 (A): CA 55.361 55.361 54.376 0.985 RESID 282 (A): CB 19.618 19.618 19.219 0.399 RESID 282 (A): H 7.768 7.768 7.694 0.074 RESID 283 (I): N 120.094 120.094 113.713 6.381 RESID 283 (I): HA 4.027 4.027 4.057 -0.030 RESID 283 (I): CA 62.476 62.476 64.116 -1.640 RESID 283 (I): CB 39.350 39.350 37.765 1.585 RESID 283 (I): H 8.121 8.121 7.421 0.700 RESID 284 (D): N 118.609 118.609 120.413 -1.804 RESID 284 (D): CA 53.754 53.754 56.956 -3.202 RESID 284 (D): CB 39.408 39.408 41.132 -1.724 RESID 284 (D): H 8.241 8.241 7.732 0.509 RESID 285 (I): N 120.285 120.285 118.210 2.075 RESID 285 (I): HA 4.007 4.007 4.267 -0.260 RESID 285 (I): CA 65.812 65.812 61.739 4.073 RESID 285 (I): CB 39.341 39.341 39.021 0.320 RESID 285 (I): H 8.339 8.339 7.408 0.931 RESID 286 (W): N 120.674 120.674 121.559 -0.885 RESID 286 (W): HA 4.647 4.647 4.664 -0.017 RESID 286 (W): CB 29.407 29.407 30.676 -1.269 RESID 286 (W): H 8.332 8.332 7.573 0.759 RESID 287 (L): N 119.045 119.045 119.586 -0.541 RESID 287 (L): HA 4.033 4.033 4.137 -0.104 RESID 287 (L): H 8.306 8.306 7.679 0.627 RESID 288 (A): N 120.759 120.759 121.678 -0.919 RESID 288 (A): CA 54.020 54.020 53.347 0.673 RESID 288 (A): CB 19.285 19.285 19.663 -0.378 RESID 288 (A): H 7.706 7.706 7.763 -0.057 RESID 289 (V): N 117.730 117.730 120.067 -2.337 RESID 289 (V): H 7.653 7.653 8.256 -0.603 RESID 290 (C): N 118.044 118.044 115.860 2.184 RESID 290 (C): HA 4.496 4.496 4.607 -0.111 RESID 290 (C): H 8.364 8.364 7.803 0.561 RESID 291 (L): N 120.187 120.187 122.529 -2.342 RESID 291 (L): HA 4.276 4.276 4.345 -0.069 RESID 291 (L): H 8.001 8.001 7.710 0.291 RESID 292 (L): N 120.869 120.869 118.458 2.411 RESID 292 (L): HA 4.292 4.292 4.326 -0.034 RESID 292 (L): CA 55.981 55.981 57.631 -1.650 RESID 292 (L): CB 39.198 39.198 42.406 -3.208 RESID 292 (L): H 8.148 8.148 8.164 -0.016 RESID 293 (F): N 119.694 119.694 119.512 0.182 RESID 293 (F): HA 4.442 4.442 4.435 0.007 RESID 293 (F): CB 39.154 39.154 39.472 -0.318 RESID 293 (F): H 8.302 8.302 8.054 0.248 RESID 294 (V): N 116.903 116.903 118.817 -1.914 RESID 294 (V): H 7.644 7.644 7.608 0.036 RESID 295 (F): N 117.210 117.210 120.537 -3.327 RESID 295 (F): HA 3.210 3.210 4.381 -1.171 RESID 295 (F): CA 55.332 55.332 60.820 -5.488 RESID 295 (F): CB 35.932 35.932 39.262 -3.330 RESID 295 (F): H 8.197 8.197 7.307 0.890 RESID 296 (S): N 115.617 115.617 114.888 0.729 RESID 296 (S): CA 58.263 58.263 61.265 -3.002 RESID 296 (S): CB 64.048 64.048 62.486 1.562 RESID 296 (S): H 8.405 8.405 7.782 0.623 RESID 297 (A): N 122.102 122.102 122.378 -0.276 RESID 297 (A): HA 3.996 3.996 4.305 -0.309 RESID 297 (A): CA 54.614 54.614 54.354 0.260 RESID 297 (A): CB 16.580 16.580 18.257 -1.677 RESID 297 (A): H 8.279 8.279 7.543 0.736 RESID 298 (L): N 120.966 120.966 119.211 1.755 RESID 298 (L): HA 4.202 4.202 4.240 -0.038 RESID 298 (L): CA 54.066 54.066 57.473 -3.407 RESID 298 (L): CB 41.582 41.582 42.315 -0.733 RESID 298 (L): H 7.851 7.851 7.069 0.782 RESID 299 (L): N 119.105 119.105 118.710 0.395 RESID 299 (L): HA 4.029 4.029 3.898 0.131 RESID 299 (L): H 8.176 8.176 7.951 0.225 RESID 300 (E): N 118.513 118.513 119.242 -0.729 RESID 300 (E): HA 4.233 4.233 4.144 0.089 RESID 300 (E): CA 57.204 57.204 58.978 -1.774 RESID 300 (E): CB 28.883 28.883 30.022 -1.139 RESID 300 (E): H 7.992 7.992 7.737 0.255 RESID 301 (Y): N 119.370 119.370 119.289 0.081 RESID 301 (Y): HA 4.313 4.313 4.347 -0.034 RESID 301 (Y): CA 57.987 57.987 59.717 -1.730 RESID 301 (Y): H 8.105 8.105 7.786 0.319 RESID 302 (A): N 122.939 122.939 118.815 4.124 RESID 302 (A): HA 4.241 4.241 4.554 -0.313 RESID 302 (A): CA 53.358 53.358 52.212 1.146 RESID 302 (A): CB 19.058 19.058 19.614 -0.556 RESID 302 (A): H 8.069 8.069 7.495 0.574 RESID 303 (A): N 121.785 121.785 123.198 -1.413 RESID 303 (A): HA 4.340 4.340 4.256 0.084 RESID 303 (A): CA 55.572 55.572 54.821 0.751 RESID 303 (A): CB 19.446 19.446 18.534 0.912 RESID 303 (A): H 7.977 7.977 7.614 0.363 RESID 304 (V): N 117.994 117.994 118.283 -0.289 RESID 304 (V): HA 4.207 4.207 3.782 0.425 RESID 304 (V): H 7.889 7.889 7.489 0.400 RESID 305 (N): N 119.445 119.445 116.578 2.867 RESID 305 (N): HA 4.236 4.236 4.570 -0.334 RESID 305 (N): CA 53.620 53.620 55.858 -2.238 RESID 305 (N): CB 39.530 39.530 38.660 0.869 RESID 305 (N): H 8.232 8.232 8.339 -0.107 RESID 306 (F): N 120.025 120.025 119.323 0.702 RESID 306 (F): HA 4.161 4.161 4.488 -0.327 RESID 306 (F): CA 56.316 56.316 59.032 -2.716 RESID 306 (F): CB 38.932 38.932 39.331 -0.399 RESID 306 (F): H 8.081 8.081 7.332 0.749 RESID 307 (V): N 117.925 117.925 119.700 -1.775 RESID 307 (V): HA 4.257 4.257 3.720 0.537 RESID 307 (V): CA 64.458 64.458 65.521 -1.063 RESID 307 (V): CB 32.181 32.181 31.810 0.371 RESID 307 (V): H 7.919 7.919 7.576 0.343 RESID 308 (S): N 117.306 117.306 113.251 4.055 RESID 308 (S): HA 4.339 4.339 4.358 -0.019 RESID 308 (S): CA 58.727 58.727 58.096 0.631 RESID 308 (S): CB 63.974 63.974 64.046 -0.072 RESID 308 (S): H 7.811 7.811 8.142 -0.331 RESID 309 (R): N 122.708 122.708 119.481 3.227 RESID 309 (R): CA 55.923 55.923 57.599 -1.675 RESID 309 (R): CB 31.028 31.028 28.215 2.813 RESID 309 (R): H 8.189 8.189 7.582 0.607 RESID 310 (Q): N 120.667 120.667 115.430 5.237 RESID 310 (Q): CA 55.880 55.880 55.739 0.141 RESID 310 (Q): CB 29.072 29.072 28.718 0.354 RESID 310 (Q): H 8.318 8.318 8.148 0.170 RESID 311 (R): N 120.231 120.231 121.624 -1.393 RESID 311 (R): HA 3.946 3.946 3.877 0.069 RESID 311 (R): CA 56.860 56.860 57.959 -1.099 RESID 311 (R): CB 32.963 32.963 29.603 3.360 RESID 311 (R): H 7.964 7.964 8.311 -0.347 RESID 312 (E): N 121.301 121.301 118.297 3.004 RESID 312 (E): HA 4.660 4.660 4.037 0.624 RESID 312 (E): CA 58.039 58.039 58.914 -0.875 RESID 312 (E): H 8.657 8.657 8.220 0.437 RESID 313 (F): N 118.725 118.725 119.330 -0.605 RESID 313 (F): HA 4.224 4.224 4.270 -0.046 RESID 313 (F): CA 48.728 48.728 59.325 -10.597 RESID 313 (F): CB 39.520 39.520 39.937 -0.417 RESID 313 (F): H 8.010 8.010 7.581 0.429 RESID 314 (G): N 108.851 108.851 106.490 2.361 RESID 314 (G): C 176.045 176.045 174.547 1.498 RESID 314 (G): CA 45.769 45.769 44.778 0.991 RESID 314 (G): H 8.105 8.105 8.516 -0.411 RESID 315 (G): N 108.397 108.397 106.072 2.325 RESID 315 (G): CA 46.201 46.201 44.645 1.556 RESID 315 (G): H 8.427 8.427 8.541 -0.114 RESID 316 (G): N 108.034 108.034 108.620 -0.586 RESID 316 (G): CA 45.878 45.878 43.701 2.177 RESID 316 (G): H 8.163 8.163 7.787 0.376 RESID 317 (G): N 109.266 109.266 108.503 0.763 RESID 317 (G): CA 46.344 46.344 45.640 0.704 RESID 317 (G): H 8.483 8.483 8.158 0.325 N HA C CA CB H RESID 217 (E): 3.147 ----- -5.367 -0.077 -1.045 0.285 RESID 218 (R): -0.312 0.137 ----- -1.960 2.755 -0.217 RESID 219 (Q): 3.412 -0.255 ----- 0.711 0.240 -0.205 RESID 220 (L): -2.645 -0.093 0.745 0.419 -0.053 0.008 RESID 221 (G): 1.473 ----- ----- -1.410 ----- -0.106 RESID 222 (Y): -1.879 0.474 ----- -5.253 1.581 0.029 RESID 223 (Y): -0.046 0.240 ----- -4.631 0.194 0.257 RESID 224 (L): -2.770 0.223 ----- -0.633 ----- 0.044 RESID 225 (I): -1.642 0.852 ----- -3.163 1.791 0.367 RESID 226 (Q): 6.327 0.274 ----- -2.309 0.589 0.912 RESID 227 (L): 2.640 ----- ----- 2.086 -0.480 0.628 RESID 228 (Y): -2.137 -0.073 ----- 1.625 0.791 0.456 RESID 229 (I): -1.978 0.048 ----- ----- ----- 0.422 RESID 230 (P): ----- ----- ----- -2.519 5.314 ----- RESID 231 (S): 1.295 0.447 -1.762 -2.612 0.929 0.767 RESID 232 (L): -0.742 0.426 ----- -0.499 ----- -0.100 RESID 233 (L): 0.993 0.326 ----- ----- ----- 0.255 RESID 234 (I): 1.757 ----- ----- -0.904 0.802 -0.359 RESID 235 (V): -2.084 0.352 ----- -2.923 0.611 0.440 RESID 236 (I): -2.564 0.357 0.279 -1.965 0.866 0.222 RESID 237 (L): 1.586 0.239 ----- 0.736 -2.037 0.660 RESID 238 (S): 0.307 0.101 ----- -3.165 1.177 0.449 RESID 239 (W): -2.617 -0.410 ----- -3.139 -0.980 0.786 RESID 240 (I): 1.372 ----- ----- -2.073 ----- 0.632 RESID 241 (S): 2.340 -0.868 ----- -0.100 0.246 -0.135 RESID 242 (F): -4.612 0.056 ----- -3.383 0.483 0.304 RESID 243 (W): 0.095 0.021 ----- -0.990 0.720 -0.029 RESID 244 (I): 3.663 0.894 ----- 0.110 -0.403 1.269 RESID 245 (N): -0.758 0.097 ----- -1.229 0.885 -0.073 RESID 246 (L): 0.161 0.451 ----- -1.071 1.611 0.782 RESID 247 (D): 2.892 ----- ----- 0.345 -3.093 0.719 RESID 248 (A): -1.690 -0.004 ----- 0.152 -0.551 0.459 RESID 249 (A): 3.369 -0.434 ----- 2.514 0.041 0.416 RESID 250 (P): ----- ----- ----- -1.506 ----- ----- RESID 251 (A): -1.579 0.147 ----- -0.577 0.974 -0.146 RESID 252 (R): 1.191 0.155 ----- -2.550 9.063 0.508 RESID 253 (V): -0.144 ----- ----- -2.403 0.402 0.330 RESID 254 (G): -0.333 ----- ----- -0.503 ----- -0.195 RESID 255 (L): -0.086 0.153 ----- 0.763 0.559 0.454 RESID 256 (G): 2.039 ----- ----- -1.266 ----- 0.514 RESID 257 (I): 3.371 0.663 ----- 1.158 4.140 0.482 RESID 258 (T): -3.075 0.430 ----- -0.442 2.997 0.756 RESID 259 (T): 0.116 0.132 ----- ----- 1.541 0.493 RESID 260 (V): -3.829 0.116 ----- -0.543 0.714 0.464 RESID 261 (L): 1.640 -0.372 ----- -1.080 -1.378 0.724 RESID 262 (T): 0.050 0.452 ----- -4.231 0.816 0.453 RESID 263 (L): 0.782 -0.354 ----- 0.296 -0.112 0.232 RESID 264 (T): -4.741 -0.089 2.774 -1.856 -0.447 0.339 RESID 265 (T): -3.805 0.362 0.807 -2.152 0.812 0.247 RESID 266 (Q): 0.484 0.141 -2.174 -1.620 0.632 0.310 RESID 267 (S): 0.456 0.262 1.295 -0.712 1.162 0.070 RESID 268 (S): 1.621 -0.060 -0.402 0.029 0.660 0.620 RESID 269 (G): 1.752 ----- -0.390 0.173 ----- 0.706 RESID 270 (S): -1.071 0.079 -1.361 -0.744 1.000 0.119 RESID 271 (R): 3.165 -0.122 -1.295 1.639 2.576 0.063 RESID 272 (A): 1.317 0.114 -2.149 -0.405 0.663 0.363 RESID 273 (S): -1.075 0.069 2.254 -3.212 0.648 -0.020 RESID 274 (L): 9.813 -0.360 -0.351 0.825 -0.449 0.322 RESID 275 (P): ----- ----- ----- 0.249 ----- ----- RESID 276 (K): -2.422 -0.327 ----- -0.686 ----- -0.356 RESID 277 (V): -2.981 0.008 ----- -1.595 0.463 -0.420 RESID 278 (S): 2.387 0.093 ----- -1.788 0.927 -0.206 RESID 279 (Y): -4.344 -0.264 ----- -2.586 ----- 0.409 RESID 280 (V): -0.346 0.584 ----- -2.305 ----- 0.297 RESID 281 (K): 0.896 0.122 ----- -0.563 0.523 0.349 RESID 282 (A): 0.149 0.017 -4.377 0.985 0.399 0.074 RESID 283 (I): 6.381 -0.030 ----- -1.640 1.585 0.700 RESID 284 (D): -1.804 ----- ----- -3.202 -1.724 0.509 RESID 285 (I): 2.075 -0.260 ----- 4.073 0.320 0.931 RESID 286 (W): -0.885 -0.017 ----- ----- -1.269 0.759 RESID 287 (L): -0.541 -0.104 ----- ----- ----- 0.627 RESID 288 (A): -0.919 ----- ----- 0.673 -0.378 -0.057 RESID 289 (V): -2.337 ----- ----- ----- ----- -0.603 RESID 290 (C): 2.184 -0.111 ----- ----- ----- 0.561 RESID 291 (L): -2.342 -0.069 ----- ----- ----- 0.291 RESID 292 (L): 2.411 -0.034 ----- -1.650 -3.208 -0.016 RESID 293 (F): 0.182 0.007 ----- ----- -0.318 0.248 RESID 294 (V): -1.914 ----- ----- ----- ----- 0.036 RESID 295 (F): -3.327 -1.171 ----- -5.488 -3.330 0.890 RESID 296 (S): 0.729 ----- ----- -3.002 1.562 0.623 RESID 297 (A): -0.276 -0.309 ----- 0.260 -1.677 0.736 RESID 298 (L): 1.755 -0.038 ----- -3.407 -0.733 0.782 RESID 299 (L): 0.395 0.131 ----- ----- ----- 0.225 RESID 300 (E): -0.729 0.089 ----- -1.774 -1.139 0.255 RESID 301 (Y): 0.081 -0.034 ----- -1.730 ----- 0.319 RESID 302 (A): 4.124 -0.313 ----- 1.146 -0.556 0.574 RESID 303 (A): -1.413 0.084 ----- 0.751 0.912 0.363 RESID 304 (V): -0.289 0.425 ----- ----- ----- 0.400 RESID 305 (N): 2.867 -0.334 ----- -2.238 0.869 -0.107 RESID 306 (F): 0.702 -0.327 ----- -2.716 -0.399 0.749 RESID 307 (V): -1.775 0.537 ----- -1.063 0.371 0.343 RESID 308 (S): 4.055 -0.019 ----- 0.631 -0.072 -0.331 RESID 309 (R): 3.227 ----- ----- -1.675 2.813 0.607 RESID 310 (Q): 5.237 ----- ----- 0.141 0.354 0.170 RESID 311 (R): -1.393 0.069 ----- -1.099 3.360 -0.347 RESID 312 (E): 3.004 0.624 ----- -0.875 ----- 0.437 RESID 313 (F): -0.605 -0.046 ----- -10.597 -0.417 0.429 RESID 314 (G): 2.361 ----- 1.498 0.991 ----- -0.411 RESID 315 (G): 2.325 ----- ----- 1.556 ----- -0.114 RESID 316 (G): -0.586 ----- ----- 2.177 ----- 0.376 RESID 317 (G): 0.763 ----- ----- 0.704 ----- 0.325 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 99 Average Difference: -0.360 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 94 Average Difference: -0.084 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 2.201 ppm Count: 17 Average Difference: 0.587 +/- 2.187 ppm DATA CS_STAT_INFO CA RMS: 2.275 ppm Count: 90 Average Difference: 1.060 +/- 2.024 ppm DATA CS_STAT_INFO CB RMS: 1.844 ppm Count: 75 Average Difference: -0.540 +/- 1.775 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 99 Average Difference: -0.307 +/- 0.358 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 121.018 -0.775 RESID 216 (L): HA 3.923 3.923 4.578 -0.655 RESID 216 (L): CA 55.258 55.258 54.674 0.584 RESID 216 (L): CB 42.751 42.751 41.378 1.373 RESID 216 (L): H 8.374 8.374 8.060 0.314 RESID 217 (E): N 123.161 123.161 118.439 4.722 RESID 217 (E): C 173.165 173.165 178.402 -5.237 RESID 217 (E): CA 57.383 57.383 57.885 -0.502 RESID 217 (E): CB 29.126 29.126 30.137 -1.011 RESID 217 (E): H 8.803 8.803 8.180 0.623 RESID 218 (R): N 118.419 118.419 118.017 0.402 RESID 218 (R): HA 4.291 4.291 4.037 0.254 RESID 218 (R): CA 55.929 55.929 57.102 -1.173 RESID 218 (R): CB 32.620 32.620 29.068 3.552 RESID 218 (R): H 8.145 8.145 8.633 -0.488 RESID 219 (Q): N 118.780 118.780 116.873 1.907 RESID 219 (Q): HA 4.151 4.151 4.244 -0.093 RESID 219 (Q): CA 56.285 56.285 56.688 -0.403 RESID 219 (Q): CB 28.855 28.855 27.902 0.953 RESID 219 (Q): H 7.933 7.933 8.245 -0.312 RESID 220 (L): N 117.836 117.836 119.495 -1.659 RESID 220 (L): HA 4.197 4.197 4.338 -0.141 RESID 220 (L): C 179.480 179.480 178.748 0.732 RESID 220 (L): CA 57.022 57.022 55.955 1.067 RESID 220 (L): CB 42.191 42.191 42.348 -0.157 RESID 220 (L): H 7.679 7.679 7.439 0.240 RESID 221 (G): N 109.373 109.373 107.862 1.511 RESID 221 (G): CA 45.891 45.891 47.417 -1.526 RESID 221 (G): H 8.238 8.238 7.887 0.351 RESID 222 (Y): N 120.085 120.085 122.156 -2.071 RESID 222 (Y): HA 4.620 4.620 4.230 0.390 RESID 222 (Y): CA 56.143 56.143 59.995 -3.852 RESID 222 (Y): CB 40.049 40.049 38.447 1.602 RESID 222 (Y): H 8.044 8.044 8.039 0.005 RESID 223 (Y): N 119.228 119.228 118.459 0.769 RESID 223 (Y): HA 4.546 4.546 4.182 0.364 RESID 223 (Y): CA 56.038 56.038 61.884 -5.846 RESID 223 (Y): CB 38.632 38.632 38.494 0.138 RESID 223 (Y): H 8.289 8.289 8.011 0.278 RESID 224 (L): N 117.438 117.438 120.089 -2.651 RESID 224 (L): HA 4.149 4.149 4.038 0.111 RESID 224 (L): CA 56.911 56.911 57.791 -0.880 RESID 224 (L): H 7.549 7.549 7.530 0.019 RESID 225 (I): N 118.348 118.348 119.979 -1.631 RESID 225 (I): HA 4.285 4.285 3.546 0.739 RESID 225 (I): CA 62.342 62.342 65.614 -3.272 RESID 225 (I): CB 39.470 39.470 37.747 1.723 RESID 225 (I): H 8.042 8.042 7.766 0.276 RESID 226 (Q): N 123.870 123.870 118.392 5.478 RESID 226 (Q): HA 4.250 4.250 4.030 0.220 RESID 226 (Q): CA 55.817 55.817 58.530 -2.713 RESID 226 (Q): CB 29.373 29.373 28.785 0.588 RESID 226 (Q): H 8.251 8.251 7.353 0.898 RESID 227 (L): N 121.283 121.283 118.910 2.373 RESID 227 (L): CA 58.371 58.371 56.528 1.843 RESID 227 (L): CB 41.960 41.960 42.126 -0.166 RESID 227 (L): H 7.984 7.984 7.653 0.331 RESID 228 (Y): N 116.139 116.139 119.905 -3.766 RESID 228 (Y): HA 4.084 4.084 4.319 -0.235 RESID 228 (Y): CA 60.877 60.877 60.494 0.383 RESID 228 (Y): CB 38.764 38.764 37.927 0.837 RESID 228 (Y): H 8.030 8.030 7.744 0.286 RESID 229 (I): N 118.591 118.591 120.449 -1.858 RESID 229 (I): HA 3.863 3.863 3.940 -0.077 RESID 229 (I): H 8.001 8.001 7.671 0.330 RESID 230 (P): CA 63.656 63.656 65.874 -2.218 RESID 230 (P): CB 36.362 36.362 31.090 5.272 RESID 231 (S): N 115.673 115.673 115.421 0.252 RESID 231 (S): HA 4.510 4.510 4.259 0.251 RESID 231 (S): C 174.979 174.979 176.823 -1.844 RESID 231 (S): CA 58.951 58.951 61.782 -2.831 RESID 231 (S): CB 63.832 63.832 62.725 1.107 RESID 231 (S): H 8.375 8.375 7.608 0.767 RESID 232 (L): N 120.503 120.503 123.133 -2.630 RESID 232 (L): HA 4.341 4.341 4.001 0.340 RESID 232 (L): CA 56.563 56.563 57.551 -0.988 RESID 232 (L): H 8.006 8.006 8.266 -0.260 RESID 233 (L): N 122.005 122.005 120.156 1.849 RESID 233 (L): HA 4.252 4.252 4.069 0.183 RESID 233 (L): H 7.952 7.952 7.658 0.294 RESID 234 (I): N 120.294 120.294 118.246 2.048 RESID 234 (I): CA 63.411 63.411 64.221 -0.810 RESID 234 (I): CB 39.027 39.027 36.917 2.110 RESID 234 (I): H 7.754 7.754 7.981 -0.227 RESID 235 (V): N 118.367 118.367 120.525 -2.158 RESID 235 (V): HA 3.963 3.963 3.607 0.356 RESID 235 (V): CA 63.399 63.399 66.849 -3.450 RESID 235 (V): CB 32.095 32.095 31.747 0.348 RESID 235 (V): H 7.683 7.683 7.230 0.453 RESID 236 (I): N 117.354 117.354 119.342 -1.988 RESID 236 (I): HA 4.094 4.094 3.769 0.325 RESID 236 (I): C 177.696 177.696 178.068 -0.372 RESID 236 (I): CA 62.908 62.908 65.337 -2.429 RESID 236 (I): CB 38.860 38.860 38.009 0.851 RESID 236 (I): H 7.814 7.814 7.306 0.508 RESID 237 (L): N 120.129 120.129 118.648 1.481 RESID 237 (L): HA 4.251 4.251 4.107 0.144 RESID 237 (L): CA 57.993 57.993 56.946 1.047 RESID 237 (L): CB 39.423 39.423 41.757 -2.334 RESID 237 (L): H 8.360 8.360 7.810 0.550 RESID 238 (S): N 115.737 115.737 115.407 0.330 RESID 238 (S): HA 4.279 4.279 4.245 0.034 RESID 238 (S): CA 58.655 58.655 62.086 -3.431 RESID 238 (S): CB 64.044 64.044 62.884 1.160 RESID 238 (S): H 8.142 8.142 7.775 0.367 RESID 239 (W): N 118.826 118.826 121.719 -2.893 RESID 239 (W): HA 4.167 4.167 4.508 -0.341 RESID 239 (W): CA 57.868 57.868 60.527 -2.659 RESID 239 (W): CB 28.689 28.689 29.934 -1.245 RESID 239 (W): H 8.465 8.465 7.600 0.865 RESID 240 (I): N 118.365 118.365 116.351 2.014 RESID 240 (I): CA 62.055 62.055 64.237 -2.182 RESID 240 (I): H 8.257 8.257 7.760 0.497 RESID 241 (S): N 116.826 116.826 114.576 2.250 RESID 241 (S): HA 4.054 4.054 4.924 -0.870 RESID 241 (S): CA 58.995 58.995 60.090 -1.095 RESID 241 (S): CB 64.081 64.081 64.498 -0.417 RESID 241 (S): H 8.153 8.153 8.036 0.117 RESID 242 (F): N 120.150 120.150 125.234 -5.084 RESID 242 (F): HA 4.401 4.401 4.246 0.155 RESID 242 (F): CA 56.617 56.617 60.746 -4.129 RESID 242 (F): CB 39.561 39.561 38.892 0.669 RESID 242 (F): H 8.232 8.232 7.701 0.531 RESID 243 (W): N 118.748 118.748 118.254 0.494 RESID 243 (W): HA 4.216 4.216 4.343 -0.127 RESID 243 (W): CA 58.283 58.283 59.471 -1.188 RESID 243 (W): CB 28.817 28.817 28.142 0.675 RESID 243 (W): H 8.047 8.047 8.108 -0.061 RESID 244 (I): N 120.549 120.549 118.251 2.298 RESID 244 (I): HA 4.660 4.660 3.722 0.938 RESID 244 (I): CA 60.804 60.804 60.487 0.317 RESID 244 (I): CB 38.530 38.530 39.217 -0.687 RESID 244 (I): H 8.237 8.237 7.060 1.177 RESID 245 (N): N 118.750 118.750 118.990 -0.240 RESID 245 (N): HA 4.633 4.633 4.514 0.119 RESID 245 (N): CA 53.779 53.779 55.668 -1.889 RESID 245 (N): CB 38.899 38.899 38.639 0.260 RESID 245 (N): H 8.143 8.143 8.202 -0.059 RESID 246 (L): N 119.950 119.950 119.187 0.763 RESID 246 (L): HA 4.092 4.092 3.494 0.598 RESID 246 (L): CA 55.999 55.999 57.022 -1.023 RESID 246 (L): CB 43.200 43.200 41.662 1.538 RESID 246 (L): H 8.134 8.134 7.458 0.676 RESID 247 (D): N 117.584 117.584 113.403 4.181 RESID 247 (D): CA 55.299 55.299 55.131 0.168 RESID 247 (D): CB 38.271 38.271 41.665 -3.394 RESID 247 (D): H 8.102 8.102 7.353 0.749 RESID 248 (A): N 121.083 121.083 123.016 -1.933 RESID 248 (A): HA 4.063 4.063 4.038 0.025 RESID 248 (A): CA 54.203 54.203 54.156 0.047 RESID 248 (A): CB 18.730 18.730 19.276 -0.546 RESID 248 (A): H 8.058 8.058 7.711 0.347 RESID 249 (A): N 120.786 120.786 117.395 3.391 RESID 249 (A): HA 4.219 4.219 4.455 -0.236 RESID 249 (A): CA 53.359 53.359 51.162 2.197 RESID 249 (A): CB 19.179 19.179 19.369 -0.190 RESID 249 (A): H 7.819 7.819 7.398 0.421 RESID 250 (P): CA 63.103 63.103 63.117 -0.014 RESID 251 (A): N 121.017 121.017 124.857 -3.840 RESID 251 (A): HA 4.194 4.194 4.290 -0.096 RESID 251 (A): CA 54.327 54.327 54.036 0.291 RESID 251 (A): CB 19.300 19.300 19.366 -0.066 RESID 251 (A): H 8.053 8.053 8.732 -0.679 RESID 252 (R): N 119.180 119.180 118.959 0.221 RESID 252 (R): HA 4.289 4.289 4.207 0.082 RESID 252 (R): CA 56.507 56.507 58.698 -2.191 RESID 252 (R): CB 39.423 39.423 30.547 8.876 RESID 252 (R): H 8.102 8.102 8.127 -0.025 RESID 253 (V): N 118.180 118.180 118.979 -0.799 RESID 253 (V): CA 63.356 63.356 65.670 -2.314 RESID 253 (V): CB 31.977 31.977 32.099 -0.122 RESID 253 (V): H 7.680 7.680 8.989 -1.309 RESID 254 (G): N 107.662 107.662 107.770 -0.108 RESID 254 (G): CA 46.533 46.533 47.153 -0.620 RESID 254 (G): H 8.310 8.310 7.560 0.750 RESID 255 (L): N 121.288 121.288 121.507 -0.219 RESID 255 (L): HA 4.370 4.370 4.273 0.097 RESID 255 (L): CA 57.285 57.285 56.943 0.342 RESID 255 (L): CB 42.635 42.635 42.084 0.551 RESID 255 (L): H 7.951 7.951 7.550 0.401 RESID 256 (G): N 109.115 109.115 107.167 1.948 RESID 256 (G): CA 45.803 45.803 46.789 -0.986 RESID 256 (G): H 8.252 8.252 7.649 0.603 RESID 257 (I): N 120.637 120.637 120.931 -0.294 RESID 257 (I): HA 4.660 4.660 3.925 0.736 RESID 257 (I): CA 65.238 65.238 64.103 1.135 RESID 257 (I): CB 41.815 41.815 38.246 3.569 RESID 257 (I): H 8.227 8.227 8.231 -0.004 RESID 258 (T): N 113.902 113.902 115.067 -1.165 RESID 258 (T): HA 4.664 4.664 4.224 0.440 RESID 258 (T): CA 66.103 66.103 65.809 0.294 RESID 258 (T): CB 71.769 71.769 68.910 2.859 RESID 258 (T): H 8.256 8.256 7.628 0.628 RESID 259 (T): N 118.720 118.720 117.937 0.783 RESID 259 (T): HA 4.254 4.254 4.239 0.015 RESID 259 (T): CB 70.305 70.305 68.392 1.913 RESID 259 (T): H 8.073 8.073 7.534 0.539 RESID 260 (V): N 117.858 117.858 121.698 -3.840 RESID 260 (V): HA 3.985 3.985 3.770 0.215 RESID 260 (V): CA 64.241 64.241 65.918 -1.678 RESID 260 (V): CB 32.207 32.207 31.776 0.431 RESID 260 (V): H 7.902 7.902 7.516 0.386 RESID 261 (L): N 120.433 120.433 118.701 1.732 RESID 261 (L): HA 3.947 3.947 4.180 -0.233 RESID 261 (L): CA 55.959 55.959 57.385 -1.426 RESID 261 (L): CB 39.500 39.500 41.936 -2.436 RESID 261 (L): H 8.307 8.307 7.548 0.759 RESID 262 (T): N 115.717 115.717 115.386 0.331 RESID 262 (T): HA 4.705 4.705 4.242 0.463 RESID 262 (T): CA 61.896 61.896 66.336 -4.440 RESID 262 (T): CB 69.819 69.819 68.926 0.893 RESID 262 (T): H 8.175 8.175 7.644 0.531 RESID 263 (L): N 121.864 121.864 121.713 0.151 RESID 263 (L): HA 3.970 3.970 4.300 -0.330 RESID 263 (L): CA 57.388 57.388 57.320 0.068 RESID 263 (L): CB 41.854 41.854 41.792 0.062 RESID 263 (L): H 7.925 7.925 7.637 0.288 RESID 264 (T): N 109.105 109.105 115.342 -6.237 RESID 264 (T): HA 4.193 4.193 4.218 -0.025 RESID 264 (T): C 178.684 178.684 176.191 2.493 RESID 264 (T): CA 64.380 64.380 66.632 -2.252 RESID 264 (T): CB 68.879 68.879 69.059 -0.180 RESID 264 (T): H 7.919 7.919 7.669 0.250 RESID 265 (T): N 112.907 112.907 116.970 -4.063 RESID 265 (T): HA 4.366 4.366 4.040 0.326 RESID 265 (T): C 175.959 175.959 175.114 0.845 RESID 265 (T): CA 63.362 63.362 65.910 -2.548 RESID 265 (T): CB 69.856 69.856 68.786 1.070 RESID 265 (T): H 7.782 7.782 7.667 0.115 RESID 266 (Q): N 120.675 120.675 118.569 2.106 RESID 266 (Q): HA 4.383 4.383 4.287 0.096 RESID 266 (Q): C 175.667 175.667 178.219 -2.552 RESID 266 (Q): CA 56.451 56.451 57.690 -1.239 RESID 266 (Q): CB 29.312 29.312 29.209 0.103 RESID 266 (Q): H 8.018 8.018 7.716 0.302 RESID 267 (S): N 115.321 115.321 116.883 -1.562 RESID 267 (S): HA 4.649 4.649 4.222 0.427 RESID 267 (S): C 176.659 176.659 175.655 1.004 RESID 267 (S): CA 59.069 59.069 60.705 -1.636 RESID 267 (S): CB 63.864 63.864 63.333 0.531 RESID 267 (S): H 8.063 8.063 7.836 0.227 RESID 268 (S): N 116.990 116.990 114.816 2.174 RESID 268 (S): HA 4.446 4.446 4.703 -0.257 RESID 268 (S): C 175.005 175.005 174.159 0.846 RESID 268 (S): CA 58.974 58.974 57.757 1.217 RESID 268 (S): CB 63.923 63.923 64.126 -0.203 RESID 268 (S): H 8.205 8.205 7.519 0.686 RESID 269 (G): N 110.471 110.471 109.548 0.923 RESID 269 (G): C 175.374 175.374 175.284 0.090 RESID 269 (G): CA 45.788 45.788 45.950 -0.162 RESID 269 (G): H 8.371 8.371 7.698 0.673 RESID 270 (S): N 115.418 115.418 115.828 -0.410 RESID 270 (S): HA 4.478 4.478 4.252 0.226 RESID 270 (S): C 174.433 174.433 174.520 -0.087 RESID 270 (S): CA 58.744 58.744 59.270 -0.526 RESID 270 (S): CB 63.977 63.977 63.549 0.428 RESID 270 (S): H 8.065 8.065 8.065 0.000 RESID 271 (R): N 121.822 121.822 116.691 5.131 RESID 271 (R): HA 4.328 4.328 3.898 0.430 RESID 271 (R): C 174.588 174.588 175.951 -1.363 RESID 271 (R): CA 56.370 56.370 57.367 -0.997 RESID 271 (R): CB 30.795 30.795 28.911 1.884 RESID 271 (R): H 8.225 8.225 8.524 -0.299 RESID 272 (A): N 123.488 123.488 119.504 3.984 RESID 272 (A): HA 4.340 4.340 4.185 0.155 RESID 272 (A): C 175.948 175.948 177.392 -1.444 RESID 272 (A): CA 52.559 52.559 53.198 -0.639 RESID 272 (A): CB 19.420 19.420 18.704 0.716 RESID 272 (A): H 8.088 8.088 8.171 -0.083 RESID 273 (S): N 113.942 113.942 111.968 1.974 RESID 273 (S): HA 4.348 4.348 4.485 -0.137 RESID 273 (S): C 176.784 176.784 173.533 3.251 RESID 273 (S): CA 57.889 57.889 58.025 -0.136 RESID 273 (S): CB 64.373 64.373 63.261 1.112 RESID 273 (S): H 7.910 7.910 8.120 -0.210 RESID 274 (L): N 122.723 122.723 118.906 3.817 RESID 274 (L): HA 4.507 4.507 4.033 0.474 RESID 274 (L): C 173.635 173.635 174.629 -0.994 RESID 274 (L): CA 53.384 53.384 54.665 -1.281 RESID 274 (L): CB 42.149 42.149 41.523 0.626 RESID 274 (L): H 8.050 8.050 7.347 0.703 RESID 275 (P): CA 63.566 63.566 63.905 -0.339 RESID 276 (K): N 117.423 117.423 119.898 -2.475 RESID 276 (K): HA 4.263 4.263 3.980 0.283 RESID 276 (K): CA 56.564 56.564 59.497 -2.933 RESID 276 (K): H 8.326 8.326 8.205 0.121 RESID 277 (V): N 118.112 118.112 118.790 -0.678 RESID 277 (V): HA 3.918 3.918 3.718 0.200 RESID 277 (V): CA 63.931 63.931 66.750 -2.819 RESID 277 (V): CB 32.102 32.102 31.563 0.539 RESID 277 (V): H 7.885 7.885 8.146 -0.261 RESID 278 (S): N 117.266 117.266 114.126 3.140 RESID 278 (S): HA 4.420 4.420 4.109 0.311 RESID 278 (S): CA 58.903 58.903 61.010 -2.107 RESID 278 (S): CB 64.078 64.078 62.885 1.193 RESID 278 (S): H 8.318 8.318 8.012 0.306 RESID 279 (Y): N 118.921 118.921 122.951 -4.030 RESID 279 (Y): HA 3.959 3.959 4.130 -0.171 RESID 279 (Y): CA 58.518 58.518 61.955 -3.437 RESID 279 (Y): H 8.199 8.199 8.079 0.120 RESID 280 (V): N 116.581 116.581 119.238 -2.657 RESID 280 (V): HA 3.965 3.965 3.428 0.537 RESID 280 (V): CA 63.184 63.184 67.328 -4.144 RESID 280 (V): H 7.809 7.809 7.646 0.163 RESID 281 (K): N 119.781 119.781 118.358 1.423 RESID 281 (K): HA 4.312 4.312 3.979 0.333 RESID 281 (K): CA 57.374 57.374 58.842 -1.468 RESID 281 (K): CB 32.374 32.374 32.023 0.351 RESID 281 (K): H 7.798 7.798 7.527 0.271 RESID 282 (A): N 121.141 121.141 121.330 -0.189 RESID 282 (A): HA 4.385 4.385 4.202 0.183 RESID 282 (A): C 174.646 174.646 179.158 -4.512 RESID 282 (A): CA 55.361 55.361 54.498 0.863 RESID 282 (A): CB 19.618 19.618 18.480 1.138 RESID 282 (A): H 7.768 7.768 7.536 0.232 RESID 283 (I): N 120.094 120.094 118.535 1.559 RESID 283 (I): HA 4.027 4.027 3.764 0.263 RESID 283 (I): CA 62.476 62.476 63.948 -1.472 RESID 283 (I): CB 39.350 39.350 37.014 2.336 RESID 283 (I): H 8.121 8.121 7.917 0.204 RESID 284 (D): N 118.609 118.609 119.288 -0.679 RESID 284 (D): CA 53.754 53.754 57.028 -3.274 RESID 284 (D): CB 39.408 39.408 40.890 -1.482 RESID 284 (D): H 8.241 8.241 7.725 0.516 RESID 285 (I): N 120.285 120.285 118.506 1.779 RESID 285 (I): HA 4.007 4.007 4.255 -0.248 RESID 285 (I): CA 65.812 65.812 61.966 3.846 RESID 285 (I): CB 39.341 39.341 39.229 0.112 RESID 285 (I): H 8.339 8.339 7.352 0.987 RESID 286 (W): N 120.674 120.674 121.565 -0.891 RESID 286 (W): HA 4.647 4.647 4.664 -0.017 RESID 286 (W): CB 29.407 29.407 30.066 -0.659 RESID 286 (W): H 8.332 8.332 7.746 0.586 RESID 287 (L): N 119.045 119.045 121.922 -2.877 RESID 287 (L): HA 4.033 4.033 4.113 -0.080 RESID 287 (L): H 8.306 8.306 7.911 0.395 RESID 288 (A): N 120.759 120.759 121.926 -1.167 RESID 288 (A): CA 54.020 54.020 53.383 0.638 RESID 288 (A): CB 19.285 19.285 19.473 -0.188 RESID 288 (A): H 7.706 7.706 7.800 -0.094 RESID 289 (V): N 117.730 117.730 120.481 -2.751 RESID 289 (V): H 7.653 7.653 8.061 -0.408 RESID 290 (C): N 118.044 118.044 119.033 -0.989 RESID 290 (C): HA 4.496 4.496 4.321 0.175 RESID 290 (C): H 8.364 8.364 7.398 0.966 RESID 291 (L): N 120.187 120.187 122.942 -2.755 RESID 291 (L): HA 4.276 4.276 4.271 0.005 RESID 291 (L): H 8.001 8.001 7.396 0.605 RESID 292 (L): N 120.869 120.869 119.959 0.910 RESID 292 (L): HA 4.292 4.292 4.095 0.197 RESID 292 (L): CA 55.981 55.981 58.970 -2.989 RESID 292 (L): CB 39.198 39.198 42.045 -2.848 RESID 292 (L): H 8.148 8.148 8.148 -0.000 RESID 293 (F): N 119.694 119.694 118.784 0.910 RESID 293 (F): HA 4.442 4.442 4.301 0.141 RESID 293 (F): CB 39.154 39.154 39.509 -0.355 RESID 293 (F): H 8.302 8.302 7.952 0.350 RESID 294 (V): N 116.903 116.903 118.851 -1.948 RESID 294 (V): H 7.644 7.644 7.720 -0.076 RESID 295 (F): N 117.210 117.210 122.340 -5.130 RESID 295 (F): HA 3.210 3.210 4.302 -1.092 RESID 295 (F): CA 55.332 55.332 61.386 -6.054 RESID 295 (F): CB 35.932 35.932 38.941 -3.009 RESID 295 (F): H 8.197 8.197 7.858 0.339 RESID 296 (S): N 115.617 115.617 114.806 0.811 RESID 296 (S): CA 58.263 58.263 60.151 -1.888 RESID 296 (S): CB 64.048 64.048 63.034 1.014 RESID 296 (S): H 8.405 8.405 7.679 0.726 RESID 297 (A): N 122.102 122.102 123.375 -1.273 RESID 297 (A): HA 3.996 3.996 3.999 -0.003 RESID 297 (A): CA 54.614 54.614 54.263 0.351 RESID 297 (A): CB 16.580 16.580 18.132 -1.552 RESID 297 (A): H 8.279 8.279 7.293 0.986 RESID 298 (L): N 120.966 120.966 119.859 1.107 RESID 298 (L): HA 4.202 4.202 4.218 -0.016 RESID 298 (L): CA 54.066 54.066 57.604 -3.538 RESID 298 (L): CB 41.582 41.582 42.471 -0.889 RESID 298 (L): H 7.851 7.851 7.392 0.459 RESID 299 (L): N 119.105 119.105 118.208 0.897 RESID 299 (L): HA 4.029 4.029 3.915 0.114 RESID 299 (L): H 8.176 8.176 7.368 0.808 RESID 300 (E): N 118.513 118.513 119.270 -0.757 RESID 300 (E): HA 4.233 4.233 4.226 0.007 RESID 300 (E): CA 57.204 57.204 58.598 -1.394 RESID 300 (E): CB 28.883 28.883 29.279 -0.396 RESID 300 (E): H 7.992 7.992 7.694 0.298 RESID 301 (Y): N 119.370 119.370 118.780 0.590 RESID 301 (Y): HA 4.313 4.313 4.320 -0.007 RESID 301 (Y): CA 57.987 57.987 60.755 -2.768 RESID 301 (Y): H 8.105 8.105 7.724 0.381 RESID 302 (A): N 122.939 122.939 119.675 3.264 RESID 302 (A): HA 4.241 4.241 4.423 -0.182 RESID 302 (A): CA 53.358 53.358 52.711 0.648 RESID 302 (A): CB 19.058 19.058 18.921 0.137 RESID 302 (A): H 8.069 8.069 7.565 0.504 RESID 303 (A): N 121.785 121.785 122.586 -0.801 RESID 303 (A): HA 4.340 4.340 4.131 0.209 RESID 303 (A): CA 55.572 55.572 54.938 0.634 RESID 303 (A): CB 19.446 19.446 18.288 1.158 RESID 303 (A): H 7.977 7.977 7.333 0.644 RESID 304 (V): N 117.994 117.994 117.313 0.681 RESID 304 (V): HA 4.207 4.207 3.652 0.555 RESID 304 (V): H 7.889 7.889 7.685 0.204 RESID 305 (N): N 119.445 119.445 116.014 3.431 RESID 305 (N): HA 4.236 4.236 4.745 -0.509 RESID 305 (N): CA 53.620 53.620 55.492 -1.872 RESID 305 (N): CB 39.530 39.530 38.570 0.960 RESID 305 (N): H 8.232 8.232 8.428 -0.196 RESID 306 (F): N 120.025 120.025 119.611 0.414 RESID 306 (F): HA 4.161 4.161 4.519 -0.358 RESID 306 (F): CA 56.316 56.316 59.129 -2.813 RESID 306 (F): CB 38.932 38.932 39.144 -0.212 RESID 306 (F): H 8.081 8.081 7.924 0.157 RESID 307 (V): N 117.925 117.925 120.193 -2.268 RESID 307 (V): HA 4.257 4.257 3.620 0.637 RESID 307 (V): CA 64.458 64.458 66.980 -2.522 RESID 307 (V): CB 32.181 32.181 31.496 0.685 RESID 307 (V): H 7.919 7.919 7.657 0.262 RESID 308 (S): N 117.306 117.306 114.093 3.213 RESID 308 (S): HA 4.339 4.339 4.276 0.063 RESID 308 (S): CA 58.727 58.727 60.763 -2.036 RESID 308 (S): CB 63.974 63.974 63.022 0.952 RESID 308 (S): H 7.811 7.811 8.543 -0.732 RESID 309 (R): N 122.708 122.708 120.301 2.407 RESID 309 (R): CA 55.923 55.923 56.047 -0.124 RESID 309 (R): CB 31.028 31.028 30.130 0.898 RESID 309 (R): H 8.189 8.189 7.481 0.708 RESID 310 (Q): N 120.667 120.667 116.391 4.276 RESID 310 (Q): CA 55.880 55.880 57.072 -1.192 RESID 310 (Q): CB 29.072 29.072 27.192 1.880 RESID 310 (Q): H 8.318 8.318 8.145 0.173 RESID 311 (R): N 120.231 120.231 118.022 2.209 RESID 311 (R): HA 3.946 3.946 4.140 -0.194 RESID 311 (R): CA 56.860 56.860 58.399 -1.539 RESID 311 (R): CB 32.963 32.963 30.623 2.340 RESID 311 (R): H 7.964 7.964 7.874 0.090 RESID 312 (E): N 121.301 121.301 117.935 3.366 RESID 312 (E): HA 4.660 4.660 4.405 0.255 RESID 312 (E): CA 58.039 58.039 56.108 1.931 RESID 312 (E): H 8.657 8.657 7.880 0.777 RESID 313 (F): N 118.725 118.725 118.821 -0.096 RESID 313 (F): HA 4.224 4.224 4.649 -0.425 RESID 313 (F): CA 48.728 48.728 57.782 -9.054 RESID 313 (F): CB 39.520 39.520 40.041 -0.521 RESID 313 (F): H 8.010 8.010 8.408 -0.398 RESID 314 (G): N 108.851 108.851 107.820 1.031 RESID 314 (G): C 176.045 176.045 174.273 1.772 RESID 314 (G): CA 45.769 45.769 45.532 0.237 RESID 314 (G): H 8.105 8.105 7.788 0.317 RESID 315 (G): N 108.397 108.397 108.807 -0.410 RESID 315 (G): CA 46.201 46.201 44.624 1.577 RESID 315 (G): H 8.427 8.427 8.403 0.024 RESID 316 (G): N 108.034 108.034 108.406 -0.372 RESID 316 (G): CA 45.878 45.878 44.455 1.423 RESID 316 (G): H 8.163 8.163 7.731 0.432 RESID 317 (G): N 109.266 109.266 108.445 0.821 RESID 317 (G): CA 46.344 46.344 44.073 2.271 RESID 317 (G): H 8.483 8.483 7.869 0.614 N HA C CA CB H RESID 217 (E): 4.722 ----- -5.237 -0.502 -1.011 0.623 RESID 218 (R): 0.402 0.254 ----- -1.173 3.552 -0.488 RESID 219 (Q): 1.907 -0.093 ----- -0.403 0.953 -0.312 RESID 220 (L): -1.659 -0.141 0.732 1.067 -0.157 0.240 RESID 221 (G): 1.511 ----- ----- -1.526 ----- 0.351 RESID 222 (Y): -2.071 0.390 ----- -3.852 1.602 0.005 RESID 223 (Y): 0.769 0.364 ----- -5.846 0.138 0.278 RESID 224 (L): -2.651 0.111 ----- -0.880 ----- 0.019 RESID 225 (I): -1.631 0.739 ----- -3.272 1.723 0.276 RESID 226 (Q): 5.478 0.220 ----- -2.713 0.588 0.898 RESID 227 (L): 2.373 ----- ----- 1.843 -0.166 0.331 RESID 228 (Y): -3.766 -0.235 ----- 0.383 0.837 0.286 RESID 229 (I): -1.858 -0.077 ----- ----- ----- 0.330 RESID 230 (P): ----- ----- ----- -2.218 5.272 ----- RESID 231 (S): 0.252 0.251 -1.844 -2.831 1.107 0.767 RESID 232 (L): -2.630 0.340 ----- -0.988 ----- -0.260 RESID 233 (L): 1.849 0.183 ----- ----- ----- 0.294 RESID 234 (I): 2.048 ----- ----- -0.810 2.110 -0.227 RESID 235 (V): -2.158 0.356 ----- -3.450 0.348 0.453 RESID 236 (I): -1.988 0.325 -0.372 -2.429 0.851 0.508 RESID 237 (L): 1.481 0.144 ----- 1.047 -2.334 0.550 RESID 238 (S): 0.330 0.034 ----- -3.431 1.160 0.367 RESID 239 (W): -2.893 -0.341 ----- -2.659 -1.245 0.865 RESID 240 (I): 2.014 ----- ----- -2.182 ----- 0.497 RESID 241 (S): 2.250 -0.870 ----- -1.095 -0.417 0.117 RESID 242 (F): -5.084 0.155 ----- -4.129 0.669 0.531 RESID 243 (W): 0.494 -0.127 ----- -1.188 0.675 -0.061 RESID 244 (I): 2.298 0.938 ----- 0.317 -0.687 1.177 RESID 245 (N): -0.240 0.119 ----- -1.889 0.260 -0.059 RESID 246 (L): 0.763 0.598 ----- -1.023 1.538 0.676 RESID 247 (D): 4.181 ----- ----- 0.168 -3.394 0.749 RESID 248 (A): -1.933 0.025 ----- 0.047 -0.546 0.347 RESID 249 (A): 3.391 -0.236 ----- 2.197 -0.190 0.421 RESID 250 (P): ----- ----- ----- -0.014 ----- ----- RESID 251 (A): -3.840 -0.096 ----- 0.291 -0.066 -0.679 RESID 252 (R): 0.221 0.082 ----- -2.191 8.876 -0.025 RESID 253 (V): -0.799 ----- ----- -2.314 -0.122 -1.309 RESID 254 (G): -0.108 ----- ----- -0.620 ----- 0.750 RESID 255 (L): -0.219 0.097 ----- 0.342 0.551 0.401 RESID 256 (G): 1.948 ----- ----- -0.986 ----- 0.603 RESID 257 (I): -0.294 0.736 ----- 1.135 3.569 -0.004 RESID 258 (T): -1.165 0.440 ----- 0.294 2.859 0.628 RESID 259 (T): 0.783 0.015 ----- ----- 1.913 0.539 RESID 260 (V): -3.840 0.215 ----- -1.678 0.431 0.386 RESID 261 (L): 1.732 -0.233 ----- -1.426 -2.436 0.759 RESID 262 (T): 0.331 0.463 ----- -4.440 0.893 0.531 RESID 263 (L): 0.151 -0.330 ----- 0.068 0.062 0.288 RESID 264 (T): -6.237 -0.025 2.493 -2.252 -0.180 0.250 RESID 265 (T): -4.063 0.326 0.845 -2.548 1.070 0.115 RESID 266 (Q): 2.106 0.096 -2.552 -1.239 0.103 0.302 RESID 267 (S): -1.562 0.427 1.004 -1.636 0.531 0.227 RESID 268 (S): 2.174 -0.257 0.846 1.217 -0.203 0.686 RESID 269 (G): 0.923 ----- 0.090 -0.162 ----- 0.673 RESID 270 (S): -0.410 0.226 -0.087 -0.526 0.428 0.000 RESID 271 (R): 5.131 0.430 -1.363 -0.997 1.884 -0.299 RESID 272 (A): 3.984 0.155 -1.444 -0.639 0.716 -0.083 RESID 273 (S): 1.974 -0.137 3.251 -0.136 1.112 -0.210 RESID 274 (L): 3.817 0.474 -0.994 -1.281 0.626 0.703 RESID 275 (P): ----- ----- ----- -0.339 ----- ----- RESID 276 (K): -2.475 0.283 ----- -2.933 ----- 0.121 RESID 277 (V): -0.678 0.200 ----- -2.819 0.539 -0.261 RESID 278 (S): 3.140 0.311 ----- -2.107 1.193 0.306 RESID 279 (Y): -4.030 -0.171 ----- -3.437 ----- 0.120 RESID 280 (V): -2.657 0.537 ----- -4.144 ----- 0.163 RESID 281 (K): 1.423 0.333 ----- -1.468 0.351 0.271 RESID 282 (A): -0.189 0.183 -4.512 0.863 1.138 0.232 RESID 283 (I): 1.559 0.263 ----- -1.472 2.336 0.204 RESID 284 (D): -0.679 ----- ----- -3.274 -1.482 0.516 RESID 285 (I): 1.779 -0.248 ----- 3.846 0.112 0.987 RESID 286 (W): -0.891 -0.017 ----- ----- -0.659 0.586 RESID 287 (L): -2.877 -0.080 ----- ----- ----- 0.395 RESID 288 (A): -1.167 ----- ----- 0.638 -0.188 -0.094 RESID 289 (V): -2.751 ----- ----- ----- ----- -0.408 RESID 290 (C): -0.989 0.175 ----- ----- ----- 0.966 RESID 291 (L): -2.755 0.005 ----- ----- ----- 0.605 RESID 292 (L): 0.910 0.197 ----- -2.989 -2.848 -0.000 RESID 293 (F): 0.910 0.141 ----- ----- -0.355 0.350 RESID 294 (V): -1.948 ----- ----- ----- ----- -0.076 RESID 295 (F): -5.130 -1.092 ----- -6.054 -3.009 0.339 RESID 296 (S): 0.811 ----- ----- -1.888 1.014 0.726 RESID 297 (A): -1.273 -0.003 ----- 0.351 -1.552 0.986 RESID 298 (L): 1.107 -0.016 ----- -3.538 -0.889 0.459 RESID 299 (L): 0.897 0.114 ----- ----- ----- 0.808 RESID 300 (E): -0.757 0.007 ----- -1.394 -0.396 0.298 RESID 301 (Y): 0.590 -0.007 ----- -2.768 ----- 0.381 RESID 302 (A): 3.264 -0.182 ----- 0.648 0.137 0.504 RESID 303 (A): -0.801 0.209 ----- 0.634 1.158 0.644 RESID 304 (V): 0.681 0.555 ----- ----- ----- 0.204 RESID 305 (N): 3.431 -0.509 ----- -1.872 0.960 -0.196 RESID 306 (F): 0.414 -0.358 ----- -2.813 -0.212 0.157 RESID 307 (V): -2.268 0.637 ----- -2.522 0.685 0.262 RESID 308 (S): 3.213 0.063 ----- -2.036 0.952 -0.732 RESID 309 (R): 2.407 ----- ----- -0.124 0.898 0.708 RESID 310 (Q): 4.276 ----- ----- -1.192 1.880 0.173 RESID 311 (R): 2.209 -0.194 ----- -1.539 2.340 0.090 RESID 312 (E): 3.366 0.255 ----- 1.931 ----- 0.777 RESID 313 (F): -0.096 -0.425 ----- -9.054 -0.521 -0.398 RESID 314 (G): 1.031 ----- 1.772 0.237 ----- 0.317 RESID 315 (G): -0.410 ----- ----- 1.577 ----- 0.024 RESID 316 (G): -0.372 ----- ----- 1.423 ----- 0.432 RESID 317 (G): 0.821 ----- ----- 2.271 ----- 0.614 DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 99 Average Difference: -0.131 +/- 2.404 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 94 Average Difference: -0.098 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 2.245 ppm Count: 17 Average Difference: 0.434 +/- 2.271 ppm DATA CS_STAT_INFO CA RMS: 2.348 ppm Count: 90 Average Difference: 1.244 +/- 2.002 ppm DATA CS_STAT_INFO CB RMS: 1.812 ppm Count: 75 Average Difference: -0.544 +/- 1.740 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 99 Average Difference: -0.289 +/- 0.407 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 118.065 2.178 RESID 216 (L): HA 3.923 3.923 4.932 -1.009 RESID 216 (L): CA 55.258 55.258 54.615 0.643 RESID 216 (L): CB 42.751 42.751 41.050 1.702 RESID 216 (L): H 8.374 8.374 7.976 0.398 RESID 217 (E): N 123.161 123.161 121.958 1.203 RESID 217 (E): C 173.165 173.165 178.367 -5.202 RESID 217 (E): CA 57.383 57.383 59.178 -1.795 RESID 217 (E): CB 29.126 29.126 29.061 0.065 RESID 217 (E): H 8.803 8.803 8.583 0.220 RESID 218 (R): N 118.419 118.419 117.835 0.584 RESID 218 (R): HA 4.291 4.291 4.127 0.164 RESID 218 (R): CA 55.929 55.929 57.255 -1.326 RESID 218 (R): CB 32.620 32.620 29.107 3.513 RESID 218 (R): H 8.145 8.145 8.490 -0.345 RESID 219 (Q): N 118.780 118.780 118.203 0.577 RESID 219 (Q): HA 4.151 4.151 4.104 0.047 RESID 219 (Q): CA 56.285 56.285 58.195 -1.910 RESID 219 (Q): CB 28.855 28.855 28.553 0.302 RESID 219 (Q): H 7.933 7.933 7.350 0.583 RESID 220 (L): N 117.836 117.836 118.497 -0.661 RESID 220 (L): HA 4.197 4.197 4.449 -0.252 RESID 220 (L): C 179.480 179.480 178.752 0.728 RESID 220 (L): CA 57.022 57.022 55.850 1.172 RESID 220 (L): CB 42.191 42.191 42.236 -0.045 RESID 220 (L): H 7.679 7.679 7.673 0.006 RESID 221 (G): N 109.373 109.373 107.986 1.387 RESID 221 (G): CA 45.891 45.891 47.252 -1.361 RESID 221 (G): H 8.238 8.238 7.745 0.493 RESID 222 (Y): N 120.085 120.085 123.027 -2.942 RESID 222 (Y): HA 4.620 4.620 4.010 0.610 RESID 222 (Y): CA 56.143 56.143 61.265 -5.122 RESID 222 (Y): CB 40.049 40.049 38.451 1.598 RESID 222 (Y): H 8.044 8.044 7.712 0.332 RESID 223 (Y): N 119.228 119.228 119.522 -0.294 RESID 223 (Y): HA 4.546 4.546 4.213 0.333 RESID 223 (Y): CA 56.038 56.038 59.908 -3.870 RESID 223 (Y): CB 38.632 38.632 38.357 0.275 RESID 223 (Y): H 8.289 8.289 7.909 0.380 RESID 224 (L): N 117.438 117.438 119.814 -2.376 RESID 224 (L): HA 4.149 4.149 3.775 0.374 RESID 224 (L): CA 56.911 56.911 57.270 -0.359 RESID 224 (L): H 7.549 7.549 7.346 0.203 RESID 225 (I): N 118.348 118.348 120.049 -1.701 RESID 225 (I): HA 4.285 4.285 3.511 0.774 RESID 225 (I): CA 62.342 62.342 65.584 -3.242 RESID 225 (I): CB 39.470 39.470 37.791 1.679 RESID 225 (I): H 8.042 8.042 7.675 0.367 RESID 226 (Q): N 123.870 123.870 118.347 5.523 RESID 226 (Q): HA 4.250 4.250 4.024 0.226 RESID 226 (Q): CA 55.817 55.817 58.390 -2.573 RESID 226 (Q): CB 29.373 29.373 28.802 0.571 RESID 226 (Q): H 8.251 8.251 7.325 0.926 RESID 227 (L): N 121.283 121.283 119.618 1.665 RESID 227 (L): CA 58.371 58.371 56.408 1.963 RESID 227 (L): CB 41.960 41.960 42.042 -0.082 RESID 227 (L): H 7.984 7.984 7.428 0.556 RESID 228 (Y): N 116.139 116.139 118.700 -2.561 RESID 228 (Y): HA 4.084 4.084 4.065 0.019 RESID 228 (Y): CA 60.877 60.877 59.456 1.421 RESID 228 (Y): CB 38.764 38.764 37.970 0.794 RESID 228 (Y): H 8.030 8.030 7.570 0.460 RESID 229 (I): N 118.591 118.591 120.504 -1.913 RESID 229 (I): HA 3.863 3.863 3.867 -0.004 RESID 229 (I): H 8.001 8.001 7.603 0.399 RESID 230 (P): CA 63.656 63.656 65.995 -2.338 RESID 230 (P): CB 36.362 36.362 31.044 5.318 RESID 231 (S): N 115.673 115.673 115.136 0.537 RESID 231 (S): HA 4.510 4.510 4.059 0.451 RESID 231 (S): C 174.979 174.979 176.506 -1.527 RESID 231 (S): CA 58.951 58.951 61.569 -2.619 RESID 231 (S): CB 63.832 63.832 62.885 0.947 RESID 231 (S): H 8.375 8.375 7.433 0.942 RESID 232 (L): N 120.503 120.503 122.520 -2.017 RESID 232 (L): HA 4.341 4.341 3.920 0.421 RESID 232 (L): CA 56.563 56.563 57.522 -0.959 RESID 232 (L): H 8.006 8.006 8.168 -0.162 RESID 233 (L): N 122.005 122.005 120.642 1.363 RESID 233 (L): HA 4.252 4.252 3.984 0.268 RESID 233 (L): H 7.952 7.952 7.600 0.352 RESID 234 (I): N 120.294 120.294 118.484 1.810 RESID 234 (I): CA 63.411 63.411 64.267 -0.856 RESID 234 (I): CB 39.027 39.027 36.671 2.356 RESID 234 (I): H 7.754 7.754 8.070 -0.316 RESID 235 (V): N 118.367 118.367 120.305 -1.938 RESID 235 (V): HA 3.963 3.963 3.596 0.367 RESID 235 (V): CA 63.399 63.399 66.586 -3.187 RESID 235 (V): CB 32.095 32.095 31.178 0.917 RESID 235 (V): H 7.683 7.683 7.209 0.474 RESID 236 (I): N 117.354 117.354 119.426 -2.072 RESID 236 (I): HA 4.094 4.094 3.686 0.408 RESID 236 (I): C 177.696 177.696 178.191 -0.495 RESID 236 (I): CA 62.908 62.908 65.254 -2.346 RESID 236 (I): CB 38.860 38.860 37.984 0.876 RESID 236 (I): H 7.814 7.814 7.222 0.592 RESID 237 (L): N 120.129 120.129 118.882 1.247 RESID 237 (L): HA 4.251 4.251 4.035 0.216 RESID 237 (L): CA 57.993 57.993 57.364 0.629 RESID 237 (L): CB 39.423 39.423 41.597 -2.174 RESID 237 (L): H 8.360 8.360 7.783 0.577 RESID 238 (S): N 115.737 115.737 115.329 0.408 RESID 238 (S): HA 4.279 4.279 4.226 0.053 RESID 238 (S): CA 58.655 58.655 61.838 -3.183 RESID 238 (S): CB 64.044 64.044 63.075 0.968 RESID 238 (S): H 8.142 8.142 7.526 0.616 RESID 239 (W): N 118.826 118.826 121.534 -2.708 RESID 239 (W): HA 4.167 4.167 4.620 -0.453 RESID 239 (W): CA 57.868 57.868 60.478 -2.610 RESID 239 (W): CB 28.689 28.689 29.581 -0.892 RESID 239 (W): H 8.465 8.465 7.683 0.782 RESID 240 (I): N 118.365 118.365 116.826 1.539 RESID 240 (I): CA 62.055 62.055 64.559 -2.504 RESID 240 (I): H 8.257 8.257 7.654 0.603 RESID 241 (S): N 116.826 116.826 113.396 3.430 RESID 241 (S): HA 4.054 4.054 4.787 -0.733 RESID 241 (S): CA 58.995 58.995 59.859 -0.864 RESID 241 (S): CB 64.081 64.081 65.298 -1.217 RESID 241 (S): H 8.153 8.153 8.377 -0.224 RESID 242 (F): N 120.150 120.150 124.943 -4.793 RESID 242 (F): HA 4.401 4.401 4.271 0.130 RESID 242 (F): CA 56.617 56.617 60.440 -3.823 RESID 242 (F): CB 39.561 39.561 38.919 0.642 RESID 242 (F): H 8.232 8.232 8.128 0.104 RESID 243 (W): N 118.748 118.748 118.739 0.009 RESID 243 (W): HA 4.216 4.216 4.040 0.176 RESID 243 (W): CA 58.283 58.283 59.309 -1.026 RESID 243 (W): CB 28.817 28.817 28.321 0.496 RESID 243 (W): H 8.047 8.047 8.029 0.018 RESID 244 (I): N 120.549 120.549 119.045 1.504 RESID 244 (I): HA 4.660 4.660 3.449 1.211 RESID 244 (I): CA 60.804 60.804 61.396 -0.592 RESID 244 (I): CB 38.530 38.530 38.199 0.331 RESID 244 (I): H 8.237 8.237 7.404 0.833 RESID 245 (N): N 118.750 118.750 119.418 -0.668 RESID 245 (N): HA 4.633 4.633 4.470 0.163 RESID 245 (N): CA 53.779 53.779 55.496 -1.717 RESID 245 (N): CB 38.899 38.899 38.359 0.540 RESID 245 (N): H 8.143 8.143 8.093 0.050 RESID 246 (L): N 119.950 119.950 119.652 0.298 RESID 246 (L): HA 4.092 4.092 3.478 0.614 RESID 246 (L): CA 55.999 55.999 57.020 -1.022 RESID 246 (L): CB 43.200 43.200 41.585 1.615 RESID 246 (L): H 8.134 8.134 7.473 0.661 RESID 247 (D): N 117.584 117.584 114.192 3.392 RESID 247 (D): CA 55.299 55.299 55.096 0.203 RESID 247 (D): CB 38.271 38.271 41.784 -3.513 RESID 247 (D): H 8.102 8.102 7.338 0.764 RESID 248 (A): N 121.083 121.083 122.575 -1.492 RESID 248 (A): HA 4.063 4.063 4.060 0.003 RESID 248 (A): CA 54.203 54.203 54.122 0.081 RESID 248 (A): CB 18.730 18.730 19.279 -0.548 RESID 248 (A): H 8.058 8.058 7.552 0.506 RESID 249 (A): N 120.786 120.786 117.283 3.503 RESID 249 (A): HA 4.219 4.219 4.635 -0.416 RESID 249 (A): CA 53.359 53.359 50.952 2.407 RESID 249 (A): CB 19.179 19.179 19.125 0.054 RESID 249 (A): H 7.819 7.819 7.396 0.423 RESID 250 (P): CA 63.103 63.103 64.621 -1.518 RESID 251 (A): N 121.017 121.017 121.599 -0.582 RESID 251 (A): HA 4.194 4.194 4.129 0.065 RESID 251 (A): CA 54.327 54.327 54.572 -0.244 RESID 251 (A): CB 19.300 19.300 18.412 0.888 RESID 251 (A): H 8.053 8.053 8.369 -0.316 RESID 252 (R): N 119.180 119.180 117.741 1.439 RESID 252 (R): HA 4.289 4.289 4.121 0.168 RESID 252 (R): CA 56.507 56.507 59.012 -2.505 RESID 252 (R): CB 39.423 39.423 30.218 9.205 RESID 252 (R): H 8.102 8.102 7.592 0.510 RESID 253 (V): N 118.180 118.180 118.386 -0.206 RESID 253 (V): CA 63.356 63.356 65.089 -1.733 RESID 253 (V): CB 31.977 31.977 31.795 0.182 RESID 253 (V): H 7.680 7.680 7.230 0.450 RESID 254 (G): N 107.662 107.662 108.155 -0.493 RESID 254 (G): CA 46.533 46.533 47.235 -0.702 RESID 254 (G): H 8.310 8.310 8.577 -0.267 RESID 255 (L): N 121.288 121.288 121.418 -0.130 RESID 255 (L): HA 4.370 4.370 4.224 0.146 RESID 255 (L): CA 57.285 57.285 56.720 0.565 RESID 255 (L): CB 42.635 42.635 41.931 0.704 RESID 255 (L): H 7.951 7.951 7.511 0.440 RESID 256 (G): N 109.115 109.115 107.581 1.534 RESID 256 (G): CA 45.803 45.803 46.934 -1.131 RESID 256 (G): H 8.252 8.252 7.626 0.626 RESID 257 (I): N 120.637 120.637 120.378 0.259 RESID 257 (I): HA 4.660 4.660 3.925 0.735 RESID 257 (I): CA 65.238 65.238 63.819 1.419 RESID 257 (I): CB 41.815 41.815 38.364 3.451 RESID 257 (I): H 8.227 8.227 8.109 0.118 RESID 258 (T): N 113.902 113.902 116.025 -2.123 RESID 258 (T): HA 4.664 4.664 4.257 0.407 RESID 258 (T): CA 66.103 66.103 66.190 -0.087 RESID 258 (T): CB 71.769 71.769 68.503 3.266 RESID 258 (T): H 8.256 8.256 7.566 0.690 RESID 259 (T): N 118.720 118.720 118.792 -0.072 RESID 259 (T): HA 4.254 4.254 4.170 0.084 RESID 259 (T): CB 70.305 70.305 68.595 1.710 RESID 259 (T): H 8.073 8.073 7.676 0.397 RESID 260 (V): N 117.858 117.858 122.105 -4.247 RESID 260 (V): HA 3.985 3.985 3.819 0.166 RESID 260 (V): CA 64.241 64.241 64.833 -0.592 RESID 260 (V): CB 32.207 32.207 31.535 0.673 RESID 260 (V): H 7.902 7.902 7.392 0.510 RESID 261 (L): N 120.433 120.433 118.880 1.553 RESID 261 (L): HA 3.947 3.947 4.136 -0.189 RESID 261 (L): CA 55.959 55.959 57.204 -1.245 RESID 261 (L): CB 39.500 39.500 42.322 -2.822 RESID 261 (L): H 8.307 8.307 7.536 0.771 RESID 262 (T): N 115.717 115.717 115.219 0.498 RESID 262 (T): HA 4.705 4.705 4.210 0.495 RESID 262 (T): CA 61.896 61.896 66.277 -4.381 RESID 262 (T): CB 69.819 69.819 68.952 0.867 RESID 262 (T): H 8.175 8.175 7.691 0.484 RESID 263 (L): N 121.864 121.864 121.348 0.516 RESID 263 (L): HA 3.970 3.970 4.246 -0.276 RESID 263 (L): CA 57.388 57.388 57.458 -0.070 RESID 263 (L): CB 41.854 41.854 41.737 0.117 RESID 263 (L): H 7.925 7.925 7.723 0.202 RESID 264 (T): N 109.105 109.105 115.372 -6.267 RESID 264 (T): HA 4.193 4.193 4.281 -0.088 RESID 264 (T): C 178.684 178.684 176.194 2.490 RESID 264 (T): CA 64.380 64.380 66.097 -1.717 RESID 264 (T): CB 68.879 68.879 68.590 0.289 RESID 264 (T): H 7.919 7.919 7.654 0.265 RESID 265 (T): N 112.907 112.907 117.658 -4.751 RESID 265 (T): HA 4.366 4.366 4.045 0.321 RESID 265 (T): C 175.959 175.959 175.364 0.595 RESID 265 (T): CA 63.362 63.362 66.020 -2.658 RESID 265 (T): CB 69.856 69.856 68.797 1.059 RESID 265 (T): H 7.782 7.782 7.624 0.158 RESID 266 (Q): N 120.675 120.675 118.777 1.898 RESID 266 (Q): HA 4.383 4.383 4.276 0.107 RESID 266 (Q): C 175.667 175.667 178.278 -2.611 RESID 266 (Q): CA 56.451 56.451 57.910 -1.459 RESID 266 (Q): CB 29.312 29.312 29.043 0.270 RESID 266 (Q): H 8.018 8.018 7.616 0.402 RESID 267 (S): N 115.321 115.321 115.840 -0.519 RESID 267 (S): HA 4.649 4.649 4.338 0.311 RESID 267 (S): C 176.659 176.659 175.721 0.938 RESID 267 (S): CA 59.069 59.069 61.066 -1.997 RESID 267 (S): CB 63.864 63.864 62.778 1.086 RESID 267 (S): H 8.063 8.063 7.825 0.238 RESID 268 (S): N 116.990 116.990 115.439 1.551 RESID 268 (S): HA 4.446 4.446 4.438 0.008 RESID 268 (S): C 175.005 175.005 175.869 -0.864 RESID 268 (S): CA 58.974 58.974 60.060 -1.086 RESID 268 (S): CB 63.923 63.923 63.629 0.294 RESID 268 (S): H 8.205 8.205 7.781 0.424 RESID 269 (G): N 110.471 110.471 108.169 2.302 RESID 269 (G): C 175.374 175.374 176.360 -0.986 RESID 269 (G): CA 45.788 45.788 45.680 0.108 RESID 269 (G): H 8.371 8.371 7.697 0.674 RESID 270 (S): N 115.418 115.418 116.755 -1.337 RESID 270 (S): HA 4.478 4.478 4.393 0.086 RESID 270 (S): C 174.433 174.433 175.867 -1.434 RESID 270 (S): CA 58.744 58.744 60.117 -1.373 RESID 270 (S): CB 63.977 63.977 63.150 0.827 RESID 270 (S): H 8.065 8.065 7.624 0.441 RESID 271 (R): N 121.822 121.822 119.654 2.168 RESID 271 (R): HA 4.328 4.328 4.400 -0.072 RESID 271 (R): C 174.588 174.588 175.770 -1.182 RESID 271 (R): CA 56.370 56.370 55.452 0.918 RESID 271 (R): CB 30.795 30.795 28.845 1.950 RESID 271 (R): H 8.225 8.225 8.138 0.087 RESID 272 (A): N 123.488 123.488 121.084 2.404 RESID 272 (A): HA 4.340 4.340 4.324 0.016 RESID 272 (A): C 175.948 175.948 178.470 -2.522 RESID 272 (A): CA 52.559 52.559 53.712 -1.153 RESID 272 (A): CB 19.420 19.420 18.715 0.706 RESID 272 (A): H 8.088 8.088 7.435 0.653 RESID 273 (S): N 113.942 113.942 114.384 -0.442 RESID 273 (S): HA 4.348 4.348 4.470 -0.122 RESID 273 (S): C 176.784 176.784 173.826 2.958 RESID 273 (S): CA 57.889 57.889 59.013 -1.124 RESID 273 (S): CB 64.373 64.373 63.750 0.623 RESID 273 (S): H 7.910 7.910 8.073 -0.163 RESID 274 (L): N 122.723 122.723 116.260 6.463 RESID 274 (L): HA 4.507 4.507 4.841 -0.334 RESID 274 (L): C 173.635 173.635 174.156 -0.521 RESID 274 (L): CA 53.384 53.384 52.669 0.715 RESID 274 (L): CB 42.149 42.149 42.558 -0.409 RESID 274 (L): H 8.050 8.050 7.139 0.911 RESID 275 (P): CA 63.566 63.566 63.565 0.001 RESID 276 (K): N 117.423 117.423 122.948 -5.525 RESID 276 (K): HA 4.263 4.263 4.347 -0.084 RESID 276 (K): CA 56.564 56.564 57.102 -0.538 RESID 276 (K): H 8.326 8.326 8.391 -0.065 RESID 277 (V): N 118.112 118.112 121.572 -3.460 RESID 277 (V): HA 3.918 3.918 3.717 0.201 RESID 277 (V): CA 63.931 63.931 65.800 -1.869 RESID 277 (V): CB 32.102 32.102 31.729 0.373 RESID 277 (V): H 7.885 7.885 8.380 -0.495 RESID 278 (S): N 117.266 117.266 115.487 1.779 RESID 278 (S): HA 4.420 4.420 4.140 0.280 RESID 278 (S): CA 58.903 58.903 61.164 -2.261 RESID 278 (S): CB 64.078 64.078 62.821 1.257 RESID 278 (S): H 8.318 8.318 8.350 -0.032 RESID 279 (Y): N 118.921 118.921 122.489 -3.568 RESID 279 (Y): HA 3.959 3.959 4.146 -0.187 RESID 279 (Y): CA 58.518 58.518 61.907 -3.389 RESID 279 (Y): H 8.199 8.199 7.482 0.717 RESID 280 (V): N 116.581 116.581 117.743 -1.162 RESID 280 (V): HA 3.965 3.965 3.571 0.394 RESID 280 (V): CA 63.184 63.184 66.564 -3.380 RESID 280 (V): H 7.809 7.809 7.708 0.101 RESID 281 (K): N 119.781 119.781 119.461 0.320 RESID 281 (K): HA 4.312 4.312 4.005 0.307 RESID 281 (K): CA 57.374 57.374 59.427 -2.053 RESID 281 (K): CB 32.374 32.374 32.250 0.124 RESID 281 (K): H 7.798 7.798 7.324 0.474 RESID 282 (A): N 121.141 121.141 121.716 -0.575 RESID 282 (A): HA 4.385 4.385 4.035 0.350 RESID 282 (A): C 174.646 174.646 180.012 -5.366 RESID 282 (A): CA 55.361 55.361 54.927 0.434 RESID 282 (A): CB 19.618 19.618 17.919 1.699 RESID 282 (A): H 7.768 7.768 7.691 0.077 RESID 283 (I): N 120.094 120.094 116.670 3.424 RESID 283 (I): HA 4.027 4.027 3.787 0.240 RESID 283 (I): CA 62.476 62.476 63.713 -1.237 RESID 283 (I): CB 39.350 39.350 37.484 1.866 RESID 283 (I): H 8.121 8.121 7.220 0.901 RESID 284 (D): N 118.609 118.609 120.835 -2.226 RESID 284 (D): CA 53.754 53.754 57.054 -3.300 RESID 284 (D): CB 39.408 39.408 41.065 -1.657 RESID 284 (D): H 8.241 8.241 8.165 0.076 RESID 285 (I): N 120.285 120.285 121.628 -1.343 RESID 285 (I): HA 4.007 4.007 3.768 0.239 RESID 285 (I): CA 65.812 65.812 64.215 1.597 RESID 285 (I): CB 39.341 39.341 38.072 1.269 RESID 285 (I): H 8.339 8.339 7.480 0.859 RESID 286 (W): N 120.674 120.674 119.777 0.897 RESID 286 (W): HA 4.647 4.647 4.398 0.249 RESID 286 (W): CB 29.407 29.407 29.259 0.148 RESID 286 (W): H 8.332 8.332 7.574 0.758 RESID 287 (L): N 119.045 119.045 118.480 0.565 RESID 287 (L): HA 4.033 4.033 4.434 -0.401 RESID 287 (L): H 8.306 8.306 7.758 0.548 RESID 288 (A): N 120.759 120.759 121.106 -0.347 RESID 288 (A): CA 54.020 54.020 52.971 1.049 RESID 288 (A): CB 19.285 19.285 16.817 2.469 RESID 288 (A): H 7.706 7.706 7.824 -0.118 RESID 289 (V): N 117.730 117.730 113.831 3.899 RESID 289 (V): H 7.653 7.653 8.524 -0.871 RESID 290 (C): N 118.044 118.044 115.356 2.688 RESID 290 (C): HA 4.496 4.496 4.665 -0.169 RESID 290 (C): H 8.364 8.364 8.020 0.344 RESID 291 (L): N 120.187 120.187 123.656 -3.469 RESID 291 (L): HA 4.276 4.276 4.324 -0.048 RESID 291 (L): H 8.001 8.001 7.537 0.464 RESID 292 (L): N 120.869 120.869 119.412 1.457 RESID 292 (L): HA 4.292 4.292 4.103 0.189 RESID 292 (L): CA 55.981 55.981 58.197 -2.216 RESID 292 (L): CB 39.198 39.198 41.685 -2.487 RESID 292 (L): H 8.148 8.148 8.475 -0.327 RESID 293 (F): N 119.694 119.694 119.014 0.680 RESID 293 (F): HA 4.442 4.442 4.287 0.155 RESID 293 (F): CB 39.154 39.154 39.045 0.109 RESID 293 (F): H 8.302 8.302 7.657 0.645 RESID 294 (V): N 116.903 116.903 118.636 -1.733 RESID 294 (V): H 7.644 7.644 7.499 0.145 RESID 295 (F): N 117.210 117.210 121.024 -3.814 RESID 295 (F): HA 3.210 3.210 4.260 -1.050 RESID 295 (F): CA 55.332 55.332 61.024 -5.692 RESID 295 (F): CB 35.932 35.932 39.197 -3.265 RESID 295 (F): H 8.197 8.197 7.939 0.258 RESID 296 (S): N 115.617 115.617 114.931 0.686 RESID 296 (S): CA 58.263 58.263 61.586 -3.323 RESID 296 (S): CB 64.048 64.048 62.538 1.510 RESID 296 (S): H 8.405 8.405 7.666 0.739 RESID 297 (A): N 122.102 122.102 121.476 0.626 RESID 297 (A): HA 3.996 3.996 4.580 -0.584 RESID 297 (A): CA 54.614 54.614 54.262 0.352 RESID 297 (A): CB 16.580 16.580 18.399 -1.819 RESID 297 (A): H 8.279 8.279 7.269 1.010 RESID 298 (L): N 120.966 120.966 120.130 0.836 RESID 298 (L): HA 4.202 4.202 4.203 -0.001 RESID 298 (L): CA 54.066 54.066 57.216 -3.150 RESID 298 (L): CB 41.582 41.582 42.322 -0.740 RESID 298 (L): H 7.851 7.851 7.412 0.439 RESID 299 (L): N 119.105 119.105 118.816 0.289 RESID 299 (L): HA 4.029 4.029 3.856 0.173 RESID 299 (L): H 8.176 8.176 8.258 -0.082 RESID 300 (E): N 118.513 118.513 119.908 -1.395 RESID 300 (E): HA 4.233 4.233 4.152 0.081 RESID 300 (E): CA 57.204 57.204 58.700 -1.496 RESID 300 (E): CB 28.883 28.883 29.447 -0.564 RESID 300 (E): H 7.992 7.992 7.742 0.250 RESID 301 (Y): N 119.370 119.370 119.415 -0.045 RESID 301 (Y): HA 4.313 4.313 4.429 -0.116 RESID 301 (Y): CA 57.987 57.987 59.464 -1.477 RESID 301 (Y): H 8.105 8.105 7.748 0.357 RESID 302 (A): N 122.939 122.939 120.436 2.503 RESID 302 (A): HA 4.241 4.241 4.216 0.025 RESID 302 (A): CA 53.358 53.358 52.450 0.909 RESID 302 (A): CB 19.058 19.058 18.539 0.519 RESID 302 (A): H 8.069 8.069 7.451 0.618 RESID 303 (A): N 121.785 121.785 122.786 -1.001 RESID 303 (A): HA 4.340 4.340 4.105 0.235 RESID 303 (A): CA 55.572 55.572 54.891 0.681 RESID 303 (A): CB 19.446 19.446 18.419 1.026 RESID 303 (A): H 7.977 7.977 7.399 0.578 RESID 304 (V): N 117.994 117.994 117.918 0.076 RESID 304 (V): HA 4.207 4.207 3.728 0.479 RESID 304 (V): H 7.889 7.889 7.580 0.309 RESID 305 (N): N 119.445 119.445 118.239 1.206 RESID 305 (N): HA 4.236 4.236 4.441 -0.205 RESID 305 (N): CA 53.620 53.620 55.621 -2.001 RESID 305 (N): CB 39.530 39.530 38.550 0.980 RESID 305 (N): H 8.232 8.232 8.364 -0.132 RESID 306 (F): N 120.025 120.025 116.847 3.178 RESID 306 (F): HA 4.161 4.161 4.540 -0.379 RESID 306 (F): CA 56.316 56.316 58.110 -1.794 RESID 306 (F): CB 38.932 38.932 38.446 0.486 RESID 306 (F): H 8.081 8.081 7.443 0.638 RESID 307 (V): N 117.925 117.925 120.390 -2.465 RESID 307 (V): HA 4.257 4.257 3.809 0.448 RESID 307 (V): CA 64.458 64.458 66.146 -1.688 RESID 307 (V): CB 32.181 32.181 32.294 -0.113 RESID 307 (V): H 7.919 7.919 7.442 0.477 RESID 308 (S): N 117.306 117.306 112.850 4.456 RESID 308 (S): HA 4.339 4.339 4.466 -0.127 RESID 308 (S): CA 58.727 58.727 58.070 0.657 RESID 308 (S): CB 63.974 63.974 64.161 -0.187 RESID 308 (S): H 7.811 7.811 8.097 -0.286 RESID 309 (R): N 122.708 122.708 119.507 3.201 RESID 309 (R): CA 55.923 55.923 57.717 -1.794 RESID 309 (R): CB 31.028 31.028 28.105 2.923 RESID 309 (R): H 8.189 8.189 7.745 0.444 RESID 310 (Q): N 120.667 120.667 115.676 4.991 RESID 310 (Q): CA 55.880 55.880 55.897 -0.017 RESID 310 (Q): CB 29.072 29.072 29.383 -0.311 RESID 310 (Q): H 8.318 8.318 8.072 0.246 RESID 311 (R): N 120.231 120.231 121.609 -1.378 RESID 311 (R): HA 3.946 3.946 4.033 -0.087 RESID 311 (R): CA 56.860 56.860 58.618 -1.758 RESID 311 (R): CB 32.963 32.963 29.969 2.994 RESID 311 (R): H 7.964 7.964 8.448 -0.484 RESID 312 (E): N 121.301 121.301 119.055 2.246 RESID 312 (E): HA 4.660 4.660 4.056 0.604 RESID 312 (E): CA 58.039 58.039 58.822 -0.783 RESID 312 (E): H 8.657 8.657 8.134 0.523 RESID 313 (F): N 118.725 118.725 118.723 0.002 RESID 313 (F): HA 4.224 4.224 4.396 -0.172 RESID 313 (F): CA 48.728 48.728 59.380 -10.652 RESID 313 (F): CB 39.520 39.520 40.217 -0.697 RESID 313 (F): H 8.010 8.010 7.818 0.192 RESID 314 (G): N 108.851 108.851 105.652 3.199 RESID 314 (G): C 176.045 176.045 175.351 0.694 RESID 314 (G): CA 45.769 45.769 45.124 0.645 RESID 314 (G): H 8.105 8.105 8.150 -0.045 RESID 315 (G): N 108.397 108.397 107.660 0.737 RESID 315 (G): CA 46.201 46.201 45.176 1.025 RESID 315 (G): H 8.427 8.427 8.798 -0.371 RESID 316 (G): N 108.034 108.034 108.487 -0.453 RESID 316 (G): CA 45.878 45.878 43.932 1.946 RESID 316 (G): H 8.163 8.163 7.895 0.268 RESID 317 (G): N 109.266 109.266 108.695 0.571 RESID 317 (G): CA 46.344 46.344 45.608 0.736 RESID 317 (G): H 8.483 8.483 7.702 0.781 N HA C CA CB H RESID 217 (E): 1.203 ----- -5.202 -1.795 0.065 0.220 RESID 218 (R): 0.584 0.164 ----- -1.326 3.513 -0.345 RESID 219 (Q): 0.577 0.047 ----- -1.910 0.302 0.583 RESID 220 (L): -0.661 -0.252 0.728 1.172 -0.045 0.006 RESID 221 (G): 1.387 ----- ----- -1.361 ----- 0.493 RESID 222 (Y): -2.942 0.610 ----- -5.122 1.598 0.332 RESID 223 (Y): -0.294 0.333 ----- -3.870 0.275 0.380 RESID 224 (L): -2.376 0.374 ----- -0.359 ----- 0.203 RESID 225 (I): -1.701 0.774 ----- -3.242 1.679 0.367 RESID 226 (Q): 5.523 0.226 ----- -2.573 0.571 0.926 RESID 227 (L): 1.665 ----- ----- 1.963 -0.082 0.556 RESID 228 (Y): -2.561 0.019 ----- 1.421 0.794 0.460 RESID 229 (I): -1.913 -0.004 ----- ----- ----- 0.399 RESID 230 (P): ----- ----- ----- -2.338 5.318 ----- RESID 231 (S): 0.537 0.451 -1.527 -2.619 0.947 0.942 RESID 232 (L): -2.017 0.421 ----- -0.959 ----- -0.162 RESID 233 (L): 1.363 0.268 ----- ----- ----- 0.352 RESID 234 (I): 1.810 ----- ----- -0.856 2.356 -0.316 RESID 235 (V): -1.938 0.367 ----- -3.187 0.917 0.474 RESID 236 (I): -2.072 0.408 -0.495 -2.346 0.876 0.592 RESID 237 (L): 1.247 0.216 ----- 0.629 -2.174 0.577 RESID 238 (S): 0.408 0.053 ----- -3.183 0.968 0.616 RESID 239 (W): -2.708 -0.453 ----- -2.610 -0.892 0.782 RESID 240 (I): 1.539 ----- ----- -2.504 ----- 0.603 RESID 241 (S): 3.430 -0.733 ----- -0.864 -1.217 -0.224 RESID 242 (F): -4.793 0.130 ----- -3.823 0.642 0.104 RESID 243 (W): 0.009 0.176 ----- -1.026 0.496 0.018 RESID 244 (I): 1.504 1.211 ----- -0.592 0.331 0.833 RESID 245 (N): -0.668 0.163 ----- -1.717 0.540 0.050 RESID 246 (L): 0.298 0.614 ----- -1.022 1.615 0.661 RESID 247 (D): 3.392 ----- ----- 0.203 -3.513 0.764 RESID 248 (A): -1.492 0.003 ----- 0.081 -0.548 0.506 RESID 249 (A): 3.503 -0.416 ----- 2.407 0.054 0.423 RESID 250 (P): ----- ----- ----- -1.518 ----- ----- RESID 251 (A): -0.582 0.065 ----- -0.244 0.888 -0.316 RESID 252 (R): 1.439 0.168 ----- -2.505 9.205 0.510 RESID 253 (V): -0.206 ----- ----- -1.733 0.182 0.450 RESID 254 (G): -0.493 ----- ----- -0.702 ----- -0.267 RESID 255 (L): -0.130 0.146 ----- 0.565 0.704 0.440 RESID 256 (G): 1.534 ----- ----- -1.131 ----- 0.626 RESID 257 (I): 0.259 0.735 ----- 1.419 3.451 0.118 RESID 258 (T): -2.123 0.407 ----- -0.087 3.266 0.690 RESID 259 (T): -0.072 0.084 ----- ----- 1.710 0.397 RESID 260 (V): -4.247 0.166 ----- -0.592 0.673 0.510 RESID 261 (L): 1.553 -0.189 ----- -1.245 -2.822 0.771 RESID 262 (T): 0.498 0.495 ----- -4.381 0.867 0.484 RESID 263 (L): 0.516 -0.276 ----- -0.070 0.117 0.202 RESID 264 (T): -6.267 -0.088 2.490 -1.717 0.289 0.265 RESID 265 (T): -4.751 0.321 0.595 -2.658 1.059 0.158 RESID 266 (Q): 1.898 0.107 -2.611 -1.459 0.270 0.402 RESID 267 (S): -0.519 0.311 0.938 -1.997 1.086 0.238 RESID 268 (S): 1.551 0.008 -0.864 -1.086 0.294 0.424 RESID 269 (G): 2.302 ----- -0.986 0.108 ----- 0.674 RESID 270 (S): -1.337 0.086 -1.434 -1.373 0.827 0.441 RESID 271 (R): 2.168 -0.072 -1.182 0.918 1.950 0.087 RESID 272 (A): 2.404 0.016 -2.522 -1.153 0.706 0.653 RESID 273 (S): -0.442 -0.122 2.958 -1.124 0.623 -0.163 RESID 274 (L): 6.463 -0.334 -0.521 0.715 -0.409 0.911 RESID 275 (P): ----- ----- ----- 0.001 ----- ----- RESID 276 (K): -5.525 -0.084 ----- -0.538 ----- -0.065 RESID 277 (V): -3.460 0.201 ----- -1.869 0.373 -0.495 RESID 278 (S): 1.779 0.280 ----- -2.261 1.257 -0.032 RESID 279 (Y): -3.568 -0.187 ----- -3.389 ----- 0.717 RESID 280 (V): -1.162 0.394 ----- -3.380 ----- 0.101 RESID 281 (K): 0.320 0.307 ----- -2.053 0.124 0.474 RESID 282 (A): -0.575 0.350 -5.366 0.434 1.699 0.077 RESID 283 (I): 3.424 0.240 ----- -1.237 1.866 0.901 RESID 284 (D): -2.226 ----- ----- -3.300 -1.657 0.076 RESID 285 (I): -1.343 0.239 ----- 1.597 1.269 0.859 RESID 286 (W): 0.897 0.249 ----- ----- 0.148 0.758 RESID 287 (L): 0.565 -0.401 ----- ----- ----- 0.548 RESID 288 (A): -0.347 ----- ----- 1.049 2.469 -0.118 RESID 289 (V): 3.899 ----- ----- ----- ----- -0.871 RESID 290 (C): 2.688 -0.169 ----- ----- ----- 0.344 RESID 291 (L): -3.469 -0.048 ----- ----- ----- 0.464 RESID 292 (L): 1.457 0.189 ----- -2.216 -2.487 -0.327 RESID 293 (F): 0.680 0.155 ----- ----- 0.109 0.645 RESID 294 (V): -1.733 ----- ----- ----- ----- 0.145 RESID 295 (F): -3.814 -1.050 ----- -5.692 -3.265 0.258 RESID 296 (S): 0.686 ----- ----- -3.323 1.510 0.739 RESID 297 (A): 0.626 -0.584 ----- 0.352 -1.819 1.010 RESID 298 (L): 0.836 -0.001 ----- -3.150 -0.740 0.439 RESID 299 (L): 0.289 0.173 ----- ----- ----- -0.082 RESID 300 (E): -1.395 0.081 ----- -1.496 -0.564 0.250 RESID 301 (Y): -0.045 -0.116 ----- -1.477 ----- 0.357 RESID 302 (A): 2.503 0.025 ----- 0.909 0.519 0.618 RESID 303 (A): -1.001 0.235 ----- 0.681 1.026 0.578 RESID 304 (V): 0.076 0.479 ----- ----- ----- 0.309 RESID 305 (N): 1.206 -0.205 ----- -2.001 0.980 -0.132 RESID 306 (F): 3.178 -0.379 ----- -1.794 0.486 0.638 RESID 307 (V): -2.465 0.448 ----- -1.688 -0.113 0.477 RESID 308 (S): 4.456 -0.127 ----- 0.657 -0.187 -0.286 RESID 309 (R): 3.201 ----- ----- -1.794 2.923 0.444 RESID 310 (Q): 4.991 ----- ----- -0.017 -0.311 0.246 RESID 311 (R): -1.378 -0.087 ----- -1.758 2.994 -0.484 RESID 312 (E): 2.246 0.604 ----- -0.783 ----- 0.523 RESID 313 (F): 0.002 -0.172 ----- -10.652 -0.697 0.192 RESID 314 (G): 3.199 ----- 0.694 0.645 ----- -0.045 RESID 315 (G): 0.737 ----- ----- 1.025 ----- -0.371 RESID 316 (G): -0.453 ----- ----- 1.946 ----- 0.268 RESID 317 (G): 0.571 ----- ----- 0.736 ----- 0.781 DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 99 Average Difference: -0.162 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 94 Average Difference: -0.114 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 2.355 ppm Count: 17 Average Difference: 0.842 +/- 2.267 ppm DATA CS_STAT_INFO CA RMS: 2.284 ppm Count: 90 Average Difference: 1.240 +/- 1.929 ppm DATA CS_STAT_INFO CB RMS: 1.910 ppm Count: 75 Average Difference: -0.666 +/- 1.803 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 99 Average Difference: -0.325 +/- 0.374 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 121.179 -0.936 RESID 216 (L): HA 3.923 3.923 4.046 -0.123 RESID 216 (L): CA 55.258 55.258 54.858 0.400 RESID 216 (L): CB 42.751 42.751 40.960 1.791 RESID 216 (L): H 8.374 8.374 8.678 -0.304 RESID 217 (E): N 123.161 123.161 121.530 1.631 RESID 217 (E): C 173.165 173.165 177.766 -4.601 RESID 217 (E): CA 57.383 57.383 58.776 -1.393 RESID 217 (E): CB 29.126 29.126 29.812 -0.686 RESID 217 (E): H 8.803 8.803 8.885 -0.082 RESID 218 (R): N 118.419 118.419 116.669 1.750 RESID 218 (R): HA 4.291 4.291 4.090 0.201 RESID 218 (R): CA 55.929 55.929 57.283 -1.354 RESID 218 (R): CB 32.620 32.620 29.038 3.582 RESID 218 (R): H 8.145 8.145 8.312 -0.167 RESID 219 (Q): N 118.780 118.780 116.500 2.280 RESID 219 (Q): HA 4.151 4.151 4.303 -0.152 RESID 219 (Q): CA 56.285 56.285 56.296 -0.011 RESID 219 (Q): CB 28.855 28.855 29.068 -0.213 RESID 219 (Q): H 7.933 7.933 8.045 -0.112 RESID 220 (L): N 117.836 117.836 119.387 -1.551 RESID 220 (L): HA 4.197 4.197 4.299 -0.102 RESID 220 (L): C 179.480 179.480 178.949 0.531 RESID 220 (L): CA 57.022 57.022 56.495 0.527 RESID 220 (L): CB 42.191 42.191 42.107 0.084 RESID 220 (L): H 7.679 7.679 7.643 0.036 RESID 221 (G): N 109.373 109.373 107.906 1.467 RESID 221 (G): CA 45.891 45.891 46.942 -1.051 RESID 221 (G): H 8.238 8.238 8.257 -0.019 RESID 222 (Y): N 120.085 120.085 122.041 -1.956 RESID 222 (Y): HA 4.620 4.620 4.230 0.390 RESID 222 (Y): CA 56.143 56.143 60.706 -4.563 RESID 222 (Y): CB 40.049 40.049 38.371 1.678 RESID 222 (Y): H 8.044 8.044 8.009 0.035 RESID 223 (Y): N 119.228 119.228 118.698 0.530 RESID 223 (Y): HA 4.546 4.546 4.167 0.379 RESID 223 (Y): CA 56.038 56.038 60.691 -4.653 RESID 223 (Y): CB 38.632 38.632 38.453 0.179 RESID 223 (Y): H 8.289 8.289 7.900 0.389 RESID 224 (L): N 117.438 117.438 119.762 -2.324 RESID 224 (L): HA 4.149 4.149 3.919 0.230 RESID 224 (L): CA 56.911 56.911 57.437 -0.526 RESID 224 (L): H 7.549 7.549 7.404 0.145 RESID 225 (I): N 118.348 118.348 120.100 -1.752 RESID 225 (I): HA 4.285 4.285 3.436 0.849 RESID 225 (I): CA 62.342 62.342 65.743 -3.401 RESID 225 (I): CB 39.470 39.470 37.843 1.627 RESID 225 (I): H 8.042 8.042 7.802 0.240 RESID 226 (Q): N 123.870 123.870 117.600 6.270 RESID 226 (Q): HA 4.250 4.250 4.021 0.229 RESID 226 (Q): CA 55.817 55.817 58.128 -2.311 RESID 226 (Q): CB 29.373 29.373 28.776 0.597 RESID 226 (Q): H 8.251 8.251 7.341 0.910 RESID 227 (L): N 121.283 121.283 118.813 2.470 RESID 227 (L): CA 58.371 58.371 56.361 2.010 RESID 227 (L): CB 41.960 41.960 42.554 -0.595 RESID 227 (L): H 7.984 7.984 7.437 0.547 RESID 228 (Y): N 116.139 116.139 119.304 -3.165 RESID 228 (Y): HA 4.084 4.084 4.373 -0.289 RESID 228 (Y): CA 60.877 60.877 59.882 0.995 RESID 228 (Y): CB 38.764 38.764 38.022 0.742 RESID 228 (Y): H 8.030 8.030 7.662 0.368 RESID 229 (I): N 118.591 118.591 120.571 -1.980 RESID 229 (I): HA 3.863 3.863 3.955 -0.092 RESID 229 (I): H 8.001 8.001 7.668 0.333 RESID 230 (P): CA 63.656 63.656 66.157 -2.501 RESID 230 (P): CB 36.362 36.362 31.077 5.285 RESID 231 (S): N 115.673 115.673 114.245 1.428 RESID 231 (S): HA 4.510 4.510 4.142 0.368 RESID 231 (S): C 174.979 174.979 176.609 -1.630 RESID 231 (S): CA 58.951 58.951 61.653 -2.702 RESID 231 (S): CB 63.832 63.832 63.096 0.736 RESID 231 (S): H 8.375 8.375 7.607 0.768 RESID 232 (L): N 120.503 120.503 122.039 -1.536 RESID 232 (L): HA 4.341 4.341 4.061 0.280 RESID 232 (L): CA 56.563 56.563 57.620 -1.057 RESID 232 (L): H 8.006 8.006 8.195 -0.189 RESID 233 (L): N 122.005 122.005 120.901 1.104 RESID 233 (L): HA 4.252 4.252 3.980 0.272 RESID 233 (L): H 7.952 7.952 7.597 0.355 RESID 234 (I): N 120.294 120.294 118.514 1.780 RESID 234 (I): CA 63.411 63.411 64.192 -0.781 RESID 234 (I): CB 39.027 39.027 37.959 1.068 RESID 234 (I): H 7.754 7.754 8.011 -0.257 RESID 235 (V): N 118.367 118.367 120.110 -1.743 RESID 235 (V): HA 3.963 3.963 3.532 0.431 RESID 235 (V): CA 63.399 63.399 66.563 -3.164 RESID 235 (V): CB 32.095 32.095 31.713 0.382 RESID 235 (V): H 7.683 7.683 7.162 0.521 RESID 236 (I): N 117.354 117.354 119.465 -2.111 RESID 236 (I): HA 4.094 4.094 3.753 0.341 RESID 236 (I): C 177.696 177.696 178.036 -0.340 RESID 236 (I): CA 62.908 62.908 65.165 -2.257 RESID 236 (I): CB 38.860 38.860 37.934 0.925 RESID 236 (I): H 7.814 7.814 7.253 0.561 RESID 237 (L): N 120.129 120.129 119.023 1.106 RESID 237 (L): HA 4.251 4.251 4.007 0.244 RESID 237 (L): CA 57.993 57.993 57.814 0.179 RESID 237 (L): CB 39.423 39.423 41.596 -2.173 RESID 237 (L): H 8.360 8.360 7.766 0.594 RESID 238 (S): N 115.737 115.737 115.287 0.450 RESID 238 (S): HA 4.279 4.279 4.092 0.187 RESID 238 (S): CA 58.655 58.655 62.254 -3.599 RESID 238 (S): CB 64.044 64.044 62.658 1.386 RESID 238 (S): H 8.142 8.142 7.429 0.713 RESID 239 (W): N 118.826 118.826 121.288 -2.462 RESID 239 (W): HA 4.167 4.167 4.510 -0.343 RESID 239 (W): CA 57.868 57.868 59.815 -1.947 RESID 239 (W): CB 28.689 28.689 29.688 -0.999 RESID 239 (W): H 8.465 8.465 7.488 0.977 RESID 240 (I): N 118.365 118.365 117.066 1.299 RESID 240 (I): CA 62.055 62.055 64.035 -1.980 RESID 240 (I): H 8.257 8.257 7.611 0.646 RESID 241 (S): N 116.826 116.826 115.210 1.616 RESID 241 (S): HA 4.054 4.054 4.760 -0.706 RESID 241 (S): CA 58.995 58.995 60.011 -1.016 RESID 241 (S): CB 64.081 64.081 64.274 -0.193 RESID 241 (S): H 8.153 8.153 8.387 -0.234 RESID 242 (F): N 120.150 120.150 124.621 -4.471 RESID 242 (F): HA 4.401 4.401 4.272 0.129 RESID 242 (F): CA 56.617 56.617 59.714 -3.097 RESID 242 (F): CB 39.561 39.561 39.117 0.444 RESID 242 (F): H 8.232 8.232 8.167 0.065 RESID 243 (W): N 118.748 118.748 118.887 -0.139 RESID 243 (W): HA 4.216 4.216 4.349 -0.133 RESID 243 (W): CA 58.283 58.283 59.479 -1.196 RESID 243 (W): CB 28.817 28.817 28.115 0.702 RESID 243 (W): H 8.047 8.047 8.029 0.018 RESID 244 (I): N 120.549 120.549 117.579 2.970 RESID 244 (I): HA 4.660 4.660 3.676 0.984 RESID 244 (I): CA 60.804 60.804 60.800 0.004 RESID 244 (I): CB 38.530 38.530 39.149 -0.619 RESID 244 (I): H 8.237 8.237 7.135 1.102 RESID 245 (N): N 118.750 118.750 119.404 -0.654 RESID 245 (N): HA 4.633 4.633 4.520 0.113 RESID 245 (N): CA 53.779 53.779 55.078 -1.300 RESID 245 (N): CB 38.899 38.899 38.051 0.848 RESID 245 (N): H 8.143 8.143 8.084 0.059 RESID 246 (L): N 119.950 119.950 119.443 0.507 RESID 246 (L): HA 4.092 4.092 3.272 0.820 RESID 246 (L): CA 55.999 55.999 57.038 -1.039 RESID 246 (L): CB 43.200 43.200 41.455 1.745 RESID 246 (L): H 8.134 8.134 7.322 0.812 RESID 247 (D): N 117.584 117.584 114.470 3.114 RESID 247 (D): CA 55.299 55.299 55.091 0.208 RESID 247 (D): CB 38.271 38.271 41.706 -3.435 RESID 247 (D): H 8.102 8.102 7.337 0.765 RESID 248 (A): N 121.083 121.083 122.958 -1.875 RESID 248 (A): HA 4.063 4.063 4.054 0.009 RESID 248 (A): CA 54.203 54.203 54.103 0.100 RESID 248 (A): CB 18.730 18.730 19.323 -0.593 RESID 248 (A): H 8.058 8.058 7.541 0.517 RESID 249 (A): N 120.786 120.786 117.287 3.499 RESID 249 (A): HA 4.219 4.219 4.634 -0.415 RESID 249 (A): CA 53.359 53.359 50.950 2.409 RESID 249 (A): CB 19.179 19.179 19.113 0.066 RESID 249 (A): H 7.819 7.819 7.401 0.418 RESID 250 (P): CA 63.103 63.103 64.685 -1.582 RESID 251 (A): N 121.017 121.017 122.161 -1.144 RESID 251 (A): HA 4.194 4.194 4.092 0.102 RESID 251 (A): CA 54.327 54.327 54.720 -0.393 RESID 251 (A): CB 19.300 19.300 18.285 1.015 RESID 251 (A): H 8.053 8.053 8.343 -0.290 RESID 252 (R): N 119.180 119.180 117.222 1.958 RESID 252 (R): HA 4.289 4.289 4.083 0.206 RESID 252 (R): CA 56.507 56.507 58.848 -2.341 RESID 252 (R): CB 39.423 39.423 30.240 9.183 RESID 252 (R): H 8.102 8.102 7.641 0.461 RESID 253 (V): N 118.180 118.180 118.837 -0.657 RESID 253 (V): CA 63.356 63.356 65.399 -2.043 RESID 253 (V): CB 31.977 31.977 31.947 0.030 RESID 253 (V): H 7.680 7.680 7.474 0.206 RESID 254 (G): N 107.662 107.662 108.363 -0.701 RESID 254 (G): CA 46.533 46.533 47.173 -0.640 RESID 254 (G): H 8.310 8.310 8.444 -0.134 RESID 255 (L): N 121.288 121.288 121.298 -0.010 RESID 255 (L): HA 4.370 4.370 4.217 0.153 RESID 255 (L): CA 57.285 57.285 57.043 0.242 RESID 255 (L): CB 42.635 42.635 42.050 0.584 RESID 255 (L): H 7.951 7.951 7.502 0.449 RESID 256 (G): N 109.115 109.115 107.216 1.899 RESID 256 (G): CA 45.803 45.803 46.787 -0.984 RESID 256 (G): H 8.252 8.252 7.574 0.678 RESID 257 (I): N 120.637 120.637 120.420 0.217 RESID 257 (I): HA 4.660 4.660 3.841 0.819 RESID 257 (I): CA 65.238 65.238 63.713 1.525 RESID 257 (I): CB 41.815 41.815 38.218 3.598 RESID 257 (I): H 8.227 8.227 8.029 0.198 RESID 258 (T): N 113.902 113.902 115.587 -1.685 RESID 258 (T): HA 4.664 4.664 4.208 0.456 RESID 258 (T): CA 66.103 66.103 65.816 0.287 RESID 258 (T): CB 71.769 71.769 68.364 3.405 RESID 258 (T): H 8.256 8.256 7.527 0.729 RESID 259 (T): N 118.720 118.720 118.730 -0.010 RESID 259 (T): HA 4.254 4.254 4.152 0.102 RESID 259 (T): CB 70.305 70.305 68.712 1.593 RESID 259 (T): H 8.073 8.073 7.534 0.539 RESID 260 (V): N 117.858 117.858 121.800 -3.942 RESID 260 (V): HA 3.985 3.985 3.836 0.149 RESID 260 (V): CA 64.241 64.241 65.018 -0.777 RESID 260 (V): CB 32.207 32.207 31.606 0.601 RESID 260 (V): H 7.902 7.902 7.401 0.501 RESID 261 (L): N 120.433 120.433 118.852 1.581 RESID 261 (L): HA 3.947 3.947 4.194 -0.247 RESID 261 (L): CA 55.959 55.959 57.307 -1.348 RESID 261 (L): CB 39.500 39.500 42.080 -2.579 RESID 261 (L): H 8.307 8.307 7.527 0.780 RESID 262 (T): N 115.717 115.717 115.739 -0.022 RESID 262 (T): HA 4.705 4.705 4.274 0.431 RESID 262 (T): CA 61.896 61.896 65.945 -4.049 RESID 262 (T): CB 69.819 69.819 68.805 1.014 RESID 262 (T): H 8.175 8.175 7.707 0.468 RESID 263 (L): N 121.864 121.864 121.152 0.712 RESID 263 (L): HA 3.970 3.970 4.266 -0.296 RESID 263 (L): CA 57.388 57.388 57.281 0.107 RESID 263 (L): CB 41.854 41.854 41.923 -0.069 RESID 263 (L): H 7.925 7.925 7.596 0.329 RESID 264 (T): N 109.105 109.105 115.458 -6.353 RESID 264 (T): HA 4.193 4.193 4.304 -0.111 RESID 264 (T): C 178.684 178.684 176.185 2.499 RESID 264 (T): CA 64.380 64.380 66.957 -2.578 RESID 264 (T): CB 68.879 68.879 68.982 -0.103 RESID 264 (T): H 7.919 7.919 7.716 0.203 RESID 265 (T): N 112.907 112.907 117.457 -4.550 RESID 265 (T): HA 4.366 4.366 4.064 0.302 RESID 265 (T): C 175.959 175.959 175.459 0.500 RESID 265 (T): CA 63.362 63.362 66.043 -2.681 RESID 265 (T): CB 69.856 69.856 68.828 1.028 RESID 265 (T): H 7.782 7.782 7.676 0.106 RESID 266 (Q): N 120.675 120.675 119.494 1.181 RESID 266 (Q): HA 4.383 4.383 4.234 0.149 RESID 266 (Q): C 175.667 175.667 177.587 -1.920 RESID 266 (Q): CA 56.451 56.451 58.036 -1.585 RESID 266 (Q): CB 29.312 29.312 28.741 0.571 RESID 266 (Q): H 8.018 8.018 7.788 0.230 RESID 267 (S): N 115.321 115.321 115.309 0.012 RESID 267 (S): HA 4.649 4.649 4.387 0.262 RESID 267 (S): C 176.659 176.659 176.198 0.461 RESID 267 (S): CA 59.069 59.069 60.015 -0.946 RESID 267 (S): CB 63.864 63.864 62.612 1.252 RESID 267 (S): H 8.063 8.063 7.769 0.294 RESID 268 (S): N 116.990 116.990 116.216 0.774 RESID 268 (S): HA 4.446 4.446 4.491 -0.045 RESID 268 (S): C 175.005 175.005 176.189 -1.184 RESID 268 (S): CA 58.974 58.974 59.332 -0.358 RESID 268 (S): CB 63.923 63.923 62.952 0.971 RESID 268 (S): H 8.205 8.205 7.851 0.354 RESID 269 (G): N 110.471 110.471 109.920 0.551 RESID 269 (G): C 175.374 175.374 175.535 -0.161 RESID 269 (G): CA 45.788 45.788 45.792 -0.004 RESID 269 (G): H 8.371 8.371 7.633 0.738 RESID 270 (S): N 115.418 115.418 116.911 -1.493 RESID 270 (S): HA 4.478 4.478 4.524 -0.046 RESID 270 (S): C 174.433 174.433 174.893 -0.460 RESID 270 (S): CA 58.744 58.744 59.269 -0.525 RESID 270 (S): CB 63.977 63.977 63.215 0.762 RESID 270 (S): H 8.065 8.065 7.647 0.418 RESID 271 (R): N 121.822 121.822 120.324 1.498 RESID 271 (R): HA 4.328 4.328 4.445 -0.117 RESID 271 (R): C 174.588 174.588 176.388 -1.800 RESID 271 (R): CA 56.370 56.370 56.389 -0.019 RESID 271 (R): CB 30.795 30.795 29.526 1.269 RESID 271 (R): H 8.225 8.225 7.507 0.718 RESID 272 (A): N 123.488 123.488 122.559 0.929 RESID 272 (A): HA 4.340 4.340 4.336 0.004 RESID 272 (A): C 175.948 175.948 178.556 -2.608 RESID 272 (A): CA 52.559 52.559 53.720 -1.161 RESID 272 (A): CB 19.420 19.420 18.657 0.763 RESID 272 (A): H 8.088 8.088 7.913 0.175 RESID 273 (S): N 113.942 113.942 115.280 -1.338 RESID 273 (S): HA 4.348 4.348 4.246 0.102 RESID 273 (S): C 176.784 176.784 175.186 1.598 RESID 273 (S): CA 57.889 57.889 60.527 -2.638 RESID 273 (S): CB 64.373 64.373 63.763 0.610 RESID 273 (S): H 7.910 7.910 7.795 0.115 RESID 274 (L): N 122.723 122.723 114.435 8.288 RESID 274 (L): HA 4.507 4.507 4.832 -0.325 RESID 274 (L): C 173.635 173.635 173.938 -0.303 RESID 274 (L): CA 53.384 53.384 53.264 0.119 RESID 274 (L): CB 42.149 42.149 42.156 -0.007 RESID 274 (L): H 8.050 8.050 7.725 0.325 RESID 275 (P): CA 63.566 63.566 63.367 0.199 RESID 276 (K): N 117.423 117.423 122.219 -4.796 RESID 276 (K): HA 4.263 4.263 4.546 -0.283 RESID 276 (K): CA 56.564 56.564 56.798 -0.234 RESID 276 (K): H 8.326 8.326 8.576 -0.250 RESID 277 (V): N 118.112 118.112 120.974 -2.862 RESID 277 (V): HA 3.918 3.918 3.730 0.188 RESID 277 (V): CA 63.931 63.931 67.114 -3.183 RESID 277 (V): CB 32.102 32.102 31.924 0.178 RESID 277 (V): H 7.885 7.885 8.086 -0.201 RESID 278 (S): N 117.266 117.266 113.784 3.482 RESID 278 (S): HA 4.420 4.420 4.290 0.130 RESID 278 (S): CA 58.903 58.903 60.057 -1.155 RESID 278 (S): CB 64.078 64.078 63.099 0.979 RESID 278 (S): H 8.318 8.318 8.777 -0.459 RESID 279 (Y): N 118.921 118.921 123.520 -4.599 RESID 279 (Y): HA 3.959 3.959 4.200 -0.241 RESID 279 (Y): CA 58.518 58.518 60.990 -2.472 RESID 279 (Y): H 8.199 8.199 7.838 0.361 RESID 280 (V): N 116.581 116.581 118.349 -1.768 RESID 280 (V): HA 3.965 3.965 3.239 0.726 RESID 280 (V): CA 63.184 63.184 66.557 -3.373 RESID 280 (V): H 7.809 7.809 7.702 0.107 RESID 281 (K): N 119.781 119.781 119.224 0.557 RESID 281 (K): HA 4.312 4.312 4.007 0.305 RESID 281 (K): CA 57.374 57.374 58.883 -1.509 RESID 281 (K): CB 32.374 32.374 31.824 0.550 RESID 281 (K): H 7.798 7.798 7.475 0.323 RESID 282 (A): N 121.141 121.141 121.009 0.132 RESID 282 (A): HA 4.385 4.385 4.286 0.099 RESID 282 (A): C 174.646 174.646 178.711 -4.065 RESID 282 (A): CA 55.361 55.361 54.673 0.688 RESID 282 (A): CB 19.618 19.618 18.682 0.936 RESID 282 (A): H 7.768 7.768 7.939 -0.171 RESID 283 (I): N 120.094 120.094 119.000 1.094 RESID 283 (I): HA 4.027 4.027 3.871 0.156 RESID 283 (I): CA 62.476 62.476 63.946 -1.470 RESID 283 (I): CB 39.350 39.350 37.093 2.257 RESID 283 (I): H 8.121 8.121 7.351 0.770 RESID 284 (D): N 118.609 118.609 119.280 -0.671 RESID 284 (D): CA 53.754 53.754 56.740 -2.986 RESID 284 (D): CB 39.408 39.408 40.934 -1.526 RESID 284 (D): H 8.241 8.241 7.746 0.495 RESID 285 (I): N 120.285 120.285 119.266 1.019 RESID 285 (I): HA 4.007 4.007 4.296 -0.289 RESID 285 (I): CA 65.812 65.812 62.500 3.312 RESID 285 (I): CB 39.341 39.341 39.021 0.320 RESID 285 (I): H 8.339 8.339 7.410 0.929 RESID 286 (W): N 120.674 120.674 122.395 -1.721 RESID 286 (W): HA 4.647 4.647 4.493 0.154 RESID 286 (W): CB 29.407 29.407 30.279 -0.872 RESID 286 (W): H 8.332 8.332 8.274 0.058 RESID 287 (L): N 119.045 119.045 117.296 1.749 RESID 287 (L): HA 4.033 4.033 4.403 -0.370 RESID 287 (L): H 8.306 8.306 7.532 0.774 RESID 288 (A): N 120.759 120.759 122.204 -1.445 RESID 288 (A): CA 54.020 54.020 52.818 1.202 RESID 288 (A): CB 19.285 19.285 19.520 -0.235 RESID 288 (A): H 7.706 7.706 7.251 0.455 RESID 289 (V): N 117.730 117.730 120.666 -2.936 RESID 289 (V): H 7.653 7.653 8.028 -0.375 RESID 290 (C): N 118.044 118.044 117.854 0.190 RESID 290 (C): HA 4.496 4.496 4.209 0.287 RESID 290 (C): H 8.364 8.364 8.160 0.204 RESID 291 (L): N 120.187 120.187 120.732 -0.545 RESID 291 (L): HA 4.276 4.276 4.357 -0.081 RESID 291 (L): H 8.001 8.001 7.651 0.350 RESID 292 (L): N 120.869 120.869 118.915 1.954 RESID 292 (L): HA 4.292 4.292 4.263 0.029 RESID 292 (L): CA 55.981 55.981 57.629 -1.648 RESID 292 (L): CB 39.198 39.198 42.461 -3.263 RESID 292 (L): H 8.148 8.148 7.665 0.483 RESID 293 (F): N 119.694 119.694 119.577 0.117 RESID 293 (F): HA 4.442 4.442 4.351 0.091 RESID 293 (F): CB 39.154 39.154 39.732 -0.578 RESID 293 (F): H 8.302 8.302 8.552 -0.250 RESID 294 (V): N 116.903 116.903 118.975 -2.072 RESID 294 (V): H 7.644 7.644 7.601 0.043 RESID 295 (F): N 117.210 117.210 121.159 -3.949 RESID 295 (F): HA 3.210 3.210 4.323 -1.113 RESID 295 (F): CA 55.332 55.332 61.221 -5.888 RESID 295 (F): CB 35.932 35.932 39.298 -3.366 RESID 295 (F): H 8.197 8.197 7.348 0.849 RESID 296 (S): N 115.617 115.617 114.731 0.886 RESID 296 (S): CA 58.263 58.263 60.894 -2.631 RESID 296 (S): CB 64.048 64.048 62.869 1.179 RESID 296 (S): H 8.405 8.405 7.878 0.527 RESID 297 (A): N 122.102 122.102 122.793 -0.691 RESID 297 (A): HA 3.996 3.996 4.410 -0.414 RESID 297 (A): CA 54.614 54.614 54.217 0.397 RESID 297 (A): CB 16.580 16.580 18.103 -1.523 RESID 297 (A): H 8.279 8.279 7.436 0.843 RESID 298 (L): N 120.966 120.966 119.892 1.074 RESID 298 (L): HA 4.202 4.202 4.225 -0.023 RESID 298 (L): CA 54.066 54.066 57.388 -3.322 RESID 298 (L): CB 41.582 41.582 42.304 -0.722 RESID 298 (L): H 7.851 7.851 7.325 0.526 RESID 299 (L): N 119.105 119.105 118.924 0.181 RESID 299 (L): HA 4.029 4.029 3.916 0.113 RESID 299 (L): H 8.176 8.176 7.484 0.692 RESID 300 (E): N 118.513 118.513 119.810 -1.297 RESID 300 (E): HA 4.233 4.233 4.086 0.147 RESID 300 (E): CA 57.204 57.204 58.548 -1.344 RESID 300 (E): CB 28.883 28.883 29.273 -0.390 RESID 300 (E): H 7.992 7.992 7.755 0.237 RESID 301 (Y): N 119.370 119.370 118.729 0.641 RESID 301 (Y): HA 4.313 4.313 4.431 -0.118 RESID 301 (Y): CA 57.987 57.987 60.744 -2.757 RESID 301 (Y): H 8.105 8.105 7.759 0.346 RESID 302 (A): N 122.939 122.939 120.363 2.576 RESID 302 (A): HA 4.241 4.241 4.492 -0.251 RESID 302 (A): CA 53.358 53.358 53.308 0.050 RESID 302 (A): CB 19.058 19.058 18.602 0.456 RESID 302 (A): H 8.069 8.069 7.580 0.489 RESID 303 (A): N 121.785 121.785 122.764 -0.979 RESID 303 (A): HA 4.340 4.340 4.157 0.183 RESID 303 (A): CA 55.572 55.572 54.959 0.613 RESID 303 (A): CB 19.446 19.446 18.199 1.247 RESID 303 (A): H 7.977 7.977 7.335 0.642 RESID 304 (V): N 117.994 117.994 117.917 0.077 RESID 304 (V): HA 4.207 4.207 3.682 0.525 RESID 304 (V): H 7.889 7.889 7.713 0.176 RESID 305 (N): N 119.445 119.445 118.060 1.385 RESID 305 (N): HA 4.236 4.236 4.612 -0.376 RESID 305 (N): CA 53.620 53.620 55.560 -1.940 RESID 305 (N): CB 39.530 39.530 38.475 1.055 RESID 305 (N): H 8.232 8.232 8.503 -0.271 RESID 306 (F): N 120.025 120.025 119.336 0.689 RESID 306 (F): HA 4.161 4.161 4.427 -0.266 RESID 306 (F): CA 56.316 56.316 60.277 -3.961 RESID 306 (F): CB 38.932 38.932 39.176 -0.244 RESID 306 (F): H 8.081 8.081 7.740 0.341 RESID 307 (V): N 117.925 117.925 120.347 -2.422 RESID 307 (V): HA 4.257 4.257 3.602 0.655 RESID 307 (V): CA 64.458 64.458 66.472 -2.014 RESID 307 (V): CB 32.181 32.181 31.106 1.075 RESID 307 (V): H 7.919 7.919 7.589 0.330 RESID 308 (S): N 117.306 117.306 114.519 2.787 RESID 308 (S): HA 4.339 4.339 4.292 0.047 RESID 308 (S): CA 58.727 58.727 60.959 -2.232 RESID 308 (S): CB 63.974 63.974 62.877 1.097 RESID 308 (S): H 7.811 7.811 8.201 -0.390 RESID 309 (R): N 122.708 122.708 119.933 2.775 RESID 309 (R): CA 55.923 55.923 56.546 -0.623 RESID 309 (R): CB 31.028 31.028 30.294 0.734 RESID 309 (R): H 8.189 8.189 7.451 0.738 RESID 310 (Q): N 120.667 120.667 115.868 4.799 RESID 310 (Q): CA 55.880 55.880 57.063 -1.183 RESID 310 (Q): CB 29.072 29.072 26.870 2.202 RESID 310 (Q): H 8.318 8.318 8.161 0.157 RESID 311 (R): N 120.231 120.231 117.844 2.387 RESID 311 (R): HA 3.946 3.946 4.081 -0.135 RESID 311 (R): CA 56.860 56.860 58.168 -1.308 RESID 311 (R): CB 32.963 32.963 30.678 2.285 RESID 311 (R): H 7.964 7.964 8.024 -0.060 RESID 312 (E): N 121.301 121.301 117.278 4.023 RESID 312 (E): HA 4.660 4.660 4.101 0.559 RESID 312 (E): CA 58.039 58.039 55.202 2.837 RESID 312 (E): H 8.657 8.657 7.652 1.005 RESID 313 (F): N 118.725 118.725 117.492 1.233 RESID 313 (F): HA 4.224 4.224 4.644 -0.420 RESID 313 (F): CA 48.728 48.728 57.509 -8.781 RESID 313 (F): CB 39.520 39.520 39.792 -0.272 RESID 313 (F): H 8.010 8.010 8.226 -0.216 RESID 314 (G): N 108.851 108.851 109.051 -0.200 RESID 314 (G): C 176.045 176.045 174.996 1.049 RESID 314 (G): CA 45.769 45.769 45.156 0.613 RESID 314 (G): H 8.105 8.105 7.670 0.435 RESID 315 (G): N 108.397 108.397 108.333 0.064 RESID 315 (G): CA 46.201 46.201 44.431 1.770 RESID 315 (G): H 8.427 8.427 8.002 0.425 RESID 316 (G): N 108.034 108.034 108.386 -0.352 RESID 316 (G): CA 45.878 45.878 44.342 1.536 RESID 316 (G): H 8.163 8.163 7.809 0.354 RESID 317 (G): N 109.266 109.266 110.126 -0.860 RESID 317 (G): CA 46.344 46.344 44.208 2.136 RESID 317 (G): H 8.483 8.483 7.934 0.549 N HA C CA CB H RESID 217 (E): 1.631 ----- -4.601 -1.393 -0.686 -0.082 RESID 218 (R): 1.750 0.201 ----- -1.354 3.582 -0.167 RESID 219 (Q): 2.280 -0.152 ----- -0.011 -0.213 -0.112 RESID 220 (L): -1.551 -0.102 0.531 0.527 0.084 0.036 RESID 221 (G): 1.467 ----- ----- -1.051 ----- -0.019 RESID 222 (Y): -1.956 0.390 ----- -4.563 1.678 0.035 RESID 223 (Y): 0.530 0.379 ----- -4.653 0.179 0.389 RESID 224 (L): -2.324 0.230 ----- -0.526 ----- 0.145 RESID 225 (I): -1.752 0.849 ----- -3.401 1.627 0.240 RESID 226 (Q): 6.270 0.229 ----- -2.311 0.597 0.910 RESID 227 (L): 2.470 ----- ----- 2.010 -0.595 0.547 RESID 228 (Y): -3.165 -0.289 ----- 0.995 0.742 0.368 RESID 229 (I): -1.980 -0.092 ----- ----- ----- 0.333 RESID 230 (P): ----- ----- ----- -2.501 5.285 ----- RESID 231 (S): 1.428 0.368 -1.630 -2.702 0.736 0.768 RESID 232 (L): -1.536 0.280 ----- -1.057 ----- -0.189 RESID 233 (L): 1.104 0.272 ----- ----- ----- 0.355 RESID 234 (I): 1.780 ----- ----- -0.781 1.068 -0.257 RESID 235 (V): -1.743 0.431 ----- -3.164 0.382 0.521 RESID 236 (I): -2.111 0.341 -0.340 -2.257 0.925 0.561 RESID 237 (L): 1.106 0.244 ----- 0.179 -2.173 0.594 RESID 238 (S): 0.450 0.187 ----- -3.599 1.386 0.713 RESID 239 (W): -2.462 -0.343 ----- -1.947 -0.999 0.977 RESID 240 (I): 1.299 ----- ----- -1.980 ----- 0.646 RESID 241 (S): 1.616 -0.706 ----- -1.016 -0.193 -0.234 RESID 242 (F): -4.471 0.129 ----- -3.097 0.444 0.065 RESID 243 (W): -0.139 -0.133 ----- -1.196 0.702 0.018 RESID 244 (I): 2.970 0.984 ----- 0.004 -0.619 1.102 RESID 245 (N): -0.654 0.113 ----- -1.300 0.848 0.059 RESID 246 (L): 0.507 0.820 ----- -1.039 1.745 0.812 RESID 247 (D): 3.114 ----- ----- 0.208 -3.435 0.765 RESID 248 (A): -1.875 0.009 ----- 0.100 -0.593 0.517 RESID 249 (A): 3.499 -0.415 ----- 2.409 0.066 0.418 RESID 250 (P): ----- ----- ----- -1.582 ----- ----- RESID 251 (A): -1.144 0.102 ----- -0.393 1.015 -0.290 RESID 252 (R): 1.958 0.206 ----- -2.341 9.183 0.461 RESID 253 (V): -0.657 ----- ----- -2.043 0.030 0.206 RESID 254 (G): -0.701 ----- ----- -0.640 ----- -0.134 RESID 255 (L): -0.010 0.153 ----- 0.242 0.584 0.449 RESID 256 (G): 1.899 ----- ----- -0.984 ----- 0.678 RESID 257 (I): 0.217 0.819 ----- 1.525 3.598 0.198 RESID 258 (T): -1.685 0.456 ----- 0.287 3.405 0.729 RESID 259 (T): -0.010 0.102 ----- ----- 1.593 0.539 RESID 260 (V): -3.942 0.149 ----- -0.777 0.601 0.501 RESID 261 (L): 1.581 -0.247 ----- -1.348 -2.579 0.780 RESID 262 (T): -0.022 0.431 ----- -4.049 1.014 0.468 RESID 263 (L): 0.712 -0.296 ----- 0.107 -0.069 0.329 RESID 264 (T): -6.353 -0.111 2.499 -2.578 -0.103 0.203 RESID 265 (T): -4.550 0.302 0.500 -2.681 1.028 0.106 RESID 266 (Q): 1.181 0.149 -1.920 -1.585 0.571 0.230 RESID 267 (S): 0.012 0.262 0.461 -0.946 1.252 0.294 RESID 268 (S): 0.774 -0.045 -1.184 -0.358 0.971 0.354 RESID 269 (G): 0.551 ----- -0.161 -0.004 ----- 0.738 RESID 270 (S): -1.493 -0.046 -0.460 -0.525 0.762 0.418 RESID 271 (R): 1.498 -0.117 -1.800 -0.019 1.269 0.718 RESID 272 (A): 0.929 0.004 -2.608 -1.161 0.763 0.175 RESID 273 (S): -1.338 0.102 1.598 -2.638 0.610 0.115 RESID 274 (L): 8.288 -0.325 -0.303 0.119 -0.007 0.325 RESID 275 (P): ----- ----- ----- 0.199 ----- ----- RESID 276 (K): -4.796 -0.283 ----- -0.234 ----- -0.250 RESID 277 (V): -2.862 0.188 ----- -3.183 0.178 -0.201 RESID 278 (S): 3.482 0.130 ----- -1.155 0.979 -0.459 RESID 279 (Y): -4.599 -0.241 ----- -2.472 ----- 0.361 RESID 280 (V): -1.768 0.726 ----- -3.373 ----- 0.107 RESID 281 (K): 0.557 0.305 ----- -1.509 0.550 0.323 RESID 282 (A): 0.132 0.099 -4.065 0.688 0.936 -0.171 RESID 283 (I): 1.094 0.156 ----- -1.470 2.257 0.770 RESID 284 (D): -0.671 ----- ----- -2.986 -1.526 0.495 RESID 285 (I): 1.019 -0.289 ----- 3.312 0.320 0.929 RESID 286 (W): -1.721 0.154 ----- ----- -0.872 0.058 RESID 287 (L): 1.749 -0.370 ----- ----- ----- 0.774 RESID 288 (A): -1.445 ----- ----- 1.202 -0.235 0.455 RESID 289 (V): -2.936 ----- ----- ----- ----- -0.375 RESID 290 (C): 0.190 0.287 ----- ----- ----- 0.204 RESID 291 (L): -0.545 -0.081 ----- ----- ----- 0.350 RESID 292 (L): 1.954 0.029 ----- -1.648 -3.263 0.483 RESID 293 (F): 0.117 0.091 ----- ----- -0.578 -0.250 RESID 294 (V): -2.072 ----- ----- ----- ----- 0.043 RESID 295 (F): -3.949 -1.113 ----- -5.888 -3.366 0.849 RESID 296 (S): 0.886 ----- ----- -2.631 1.179 0.527 RESID 297 (A): -0.691 -0.414 ----- 0.397 -1.523 0.843 RESID 298 (L): 1.074 -0.023 ----- -3.322 -0.722 0.526 RESID 299 (L): 0.181 0.113 ----- ----- ----- 0.692 RESID 300 (E): -1.297 0.147 ----- -1.344 -0.390 0.237 RESID 301 (Y): 0.641 -0.118 ----- -2.757 ----- 0.346 RESID 302 (A): 2.576 -0.251 ----- 0.050 0.456 0.489 RESID 303 (A): -0.979 0.183 ----- 0.613 1.247 0.642 RESID 304 (V): 0.077 0.525 ----- ----- ----- 0.176 RESID 305 (N): 1.385 -0.376 ----- -1.940 1.055 -0.271 RESID 306 (F): 0.689 -0.266 ----- -3.961 -0.244 0.341 RESID 307 (V): -2.422 0.655 ----- -2.014 1.075 0.330 RESID 308 (S): 2.787 0.047 ----- -2.232 1.097 -0.390 RESID 309 (R): 2.775 ----- ----- -0.623 0.734 0.738 RESID 310 (Q): 4.799 ----- ----- -1.183 2.202 0.157 RESID 311 (R): 2.387 -0.135 ----- -1.308 2.285 -0.060 RESID 312 (E): 4.023 0.559 ----- 2.837 ----- 1.005 RESID 313 (F): 1.233 -0.420 ----- -8.781 -0.272 -0.216 RESID 314 (G): -0.200 ----- 1.049 0.613 ----- 0.435 RESID 315 (G): 0.064 ----- ----- 1.770 ----- 0.425 RESID 316 (G): -0.352 ----- ----- 1.536 ----- 0.354 RESID 317 (G): -0.860 ----- ----- 2.136 ----- 0.549 DATA CS_STAT_INFO N RMS: 2.327 ppm Count: 99 Average Difference: -0.061 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 94 Average Difference: -0.086 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.979 ppm Count: 17 Average Difference: 0.731 +/- 1.895 ppm DATA CS_STAT_INFO CA RMS: 2.238 ppm Count: 90 Average Difference: 1.168 +/- 1.920 ppm DATA CS_STAT_INFO CB RMS: 1.861 ppm Count: 75 Average Difference: -0.579 +/- 1.780 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 99 Average Difference: -0.318 +/- 0.364 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 116.445 3.798 RESID 216 (L): HA 3.923 3.923 4.698 -0.775 RESID 216 (L): CA 55.258 55.258 54.237 1.021 RESID 216 (L): CB 42.751 42.751 42.508 0.242 RESID 216 (L): H 8.374 8.374 7.737 0.637 RESID 217 (E): N 123.161 123.161 120.785 2.376 RESID 217 (E): C 173.165 173.165 178.277 -5.112 RESID 217 (E): CA 57.383 57.383 58.855 -1.472 RESID 217 (E): CB 29.126 29.126 29.073 0.052 RESID 217 (E): H 8.803 8.803 8.915 -0.112 RESID 218 (R): N 118.419 118.419 116.574 1.845 RESID 218 (R): HA 4.291 4.291 4.243 0.048 RESID 218 (R): CA 55.929 55.929 56.573 -0.644 RESID 218 (R): CB 32.620 32.620 29.250 3.370 RESID 218 (R): H 8.145 8.145 8.419 -0.274 RESID 219 (Q): N 118.780 118.780 116.435 2.345 RESID 219 (Q): HA 4.151 4.151 4.382 -0.231 RESID 219 (Q): CA 56.285 56.285 55.344 0.940 RESID 219 (Q): CB 28.855 28.855 29.126 -0.271 RESID 219 (Q): H 7.933 7.933 7.773 0.160 RESID 220 (L): N 117.836 117.836 120.900 -3.064 RESID 220 (L): HA 4.197 4.197 4.479 -0.282 RESID 220 (L): C 179.480 179.480 178.397 1.083 RESID 220 (L): CA 57.022 57.022 55.517 1.505 RESID 220 (L): CB 42.191 42.191 42.305 -0.114 RESID 220 (L): H 7.679 7.679 7.281 0.398 RESID 221 (G): N 109.373 109.373 107.788 1.585 RESID 221 (G): CA 45.891 45.891 47.448 -1.557 RESID 221 (G): H 8.238 8.238 8.459 -0.221 RESID 222 (Y): N 120.085 120.085 121.279 -1.194 RESID 222 (Y): HA 4.620 4.620 4.168 0.452 RESID 222 (Y): CA 56.143 56.143 60.280 -4.137 RESID 222 (Y): CB 40.049 40.049 38.336 1.713 RESID 222 (Y): H 8.044 8.044 7.814 0.230 RESID 223 (Y): N 119.228 119.228 119.379 -0.151 RESID 223 (Y): HA 4.546 4.546 4.293 0.253 RESID 223 (Y): CA 56.038 56.038 60.751 -4.713 RESID 223 (Y): CB 38.632 38.632 38.249 0.383 RESID 223 (Y): H 8.289 8.289 8.037 0.252 RESID 224 (L): N 117.438 117.438 119.745 -2.307 RESID 224 (L): HA 4.149 4.149 3.909 0.240 RESID 224 (L): CA 56.911 56.911 57.276 -0.365 RESID 224 (L): H 7.549 7.549 7.441 0.108 RESID 225 (I): N 118.348 118.348 120.014 -1.666 RESID 225 (I): HA 4.285 4.285 3.451 0.834 RESID 225 (I): CA 62.342 62.342 65.593 -3.251 RESID 225 (I): CB 39.470 39.470 37.614 1.857 RESID 225 (I): H 8.042 8.042 7.747 0.295 RESID 226 (Q): N 123.870 123.870 117.906 5.964 RESID 226 (Q): HA 4.250 4.250 4.034 0.216 RESID 226 (Q): CA 55.817 55.817 58.416 -2.599 RESID 226 (Q): CB 29.373 29.373 28.792 0.581 RESID 226 (Q): H 8.251 8.251 7.392 0.859 RESID 227 (L): N 121.283 121.283 117.896 3.387 RESID 227 (L): CA 58.371 58.371 56.201 2.170 RESID 227 (L): CB 41.960 41.960 42.214 -0.254 RESID 227 (L): H 7.984 7.984 7.472 0.512 RESID 228 (Y): N 116.139 116.139 119.133 -2.994 RESID 228 (Y): HA 4.084 4.084 4.275 -0.191 RESID 228 (Y): CA 60.877 60.877 59.843 1.034 RESID 228 (Y): CB 38.764 38.764 37.957 0.807 RESID 228 (Y): H 8.030 8.030 7.726 0.304 RESID 229 (I): N 118.591 118.591 120.469 -1.878 RESID 229 (I): HA 3.863 3.863 3.920 -0.057 RESID 229 (I): H 8.001 8.001 7.634 0.367 RESID 230 (P): CA 63.656 63.656 66.012 -2.356 RESID 230 (P): CB 36.362 36.362 31.013 5.349 RESID 231 (S): N 115.673 115.673 114.724 0.949 RESID 231 (S): HA 4.510 4.510 4.155 0.355 RESID 231 (S): C 174.979 174.979 176.718 -1.739 RESID 231 (S): CA 58.951 58.951 61.368 -2.417 RESID 231 (S): CB 63.832 63.832 63.067 0.765 RESID 231 (S): H 8.375 8.375 7.599 0.776 RESID 232 (L): N 120.503 120.503 122.708 -2.205 RESID 232 (L): HA 4.341 4.341 4.100 0.241 RESID 232 (L): CA 56.563 56.563 57.654 -1.091 RESID 232 (L): H 8.006 8.006 8.220 -0.214 RESID 233 (L): N 122.005 122.005 120.818 1.187 RESID 233 (L): HA 4.252 4.252 4.083 0.169 RESID 233 (L): H 7.952 7.952 7.696 0.256 RESID 234 (I): N 120.294 120.294 118.752 1.542 RESID 234 (I): CA 63.411 63.411 64.692 -1.281 RESID 234 (I): CB 39.027 39.027 37.890 1.137 RESID 234 (I): H 7.754 7.754 7.883 -0.129 RESID 235 (V): N 118.367 118.367 120.242 -1.875 RESID 235 (V): HA 3.963 3.963 3.647 0.316 RESID 235 (V): CA 63.399 63.399 66.727 -3.328 RESID 235 (V): CB 32.095 32.095 31.552 0.543 RESID 235 (V): H 7.683 7.683 7.257 0.426 RESID 236 (I): N 117.354 117.354 119.460 -2.106 RESID 236 (I): HA 4.094 4.094 3.735 0.359 RESID 236 (I): C 177.696 177.696 178.158 -0.462 RESID 236 (I): CA 62.908 62.908 65.340 -2.432 RESID 236 (I): CB 38.860 38.860 38.010 0.850 RESID 236 (I): H 7.814 7.814 7.255 0.559 RESID 237 (L): N 120.129 120.129 119.322 0.807 RESID 237 (L): HA 4.251 4.251 4.035 0.216 RESID 237 (L): CA 57.993 57.993 57.649 0.344 RESID 237 (L): CB 39.423 39.423 41.653 -2.230 RESID 237 (L): H 8.360 8.360 7.778 0.582 RESID 238 (S): N 115.737 115.737 114.844 0.893 RESID 238 (S): HA 4.279 4.279 4.173 0.106 RESID 238 (S): CA 58.655 58.655 61.990 -3.335 RESID 238 (S): CB 64.044 64.044 62.808 1.236 RESID 238 (S): H 8.142 8.142 7.531 0.611 RESID 239 (W): N 118.826 118.826 121.715 -2.889 RESID 239 (W): HA 4.167 4.167 4.498 -0.331 RESID 239 (W): CA 57.868 57.868 59.869 -2.001 RESID 239 (W): CB 28.689 28.689 29.767 -1.077 RESID 239 (W): H 8.465 8.465 7.565 0.900 RESID 240 (I): N 118.365 118.365 116.972 1.393 RESID 240 (I): CA 62.055 62.055 63.817 -1.762 RESID 240 (I): H 8.257 8.257 7.674 0.583 RESID 241 (S): N 116.826 116.826 114.763 2.063 RESID 241 (S): HA 4.054 4.054 4.848 -0.794 RESID 241 (S): CA 58.995 58.995 59.599 -0.605 RESID 241 (S): CB 64.081 64.081 64.516 -0.435 RESID 241 (S): H 8.153 8.153 8.208 -0.055 RESID 242 (F): N 120.150 120.150 125.018 -4.868 RESID 242 (F): HA 4.401 4.401 4.424 -0.023 RESID 242 (F): CA 56.617 56.617 60.423 -3.806 RESID 242 (F): CB 39.561 39.561 39.412 0.149 RESID 242 (F): H 8.232 8.232 7.945 0.287 RESID 243 (W): N 118.748 118.748 118.032 0.716 RESID 243 (W): HA 4.216 4.216 4.512 -0.296 RESID 243 (W): CA 58.283 58.283 59.365 -1.082 RESID 243 (W): CB 28.817 28.817 28.460 0.357 RESID 243 (W): H 8.047 8.047 8.227 -0.180 RESID 244 (I): N 120.549 120.549 117.533 3.016 RESID 244 (I): HA 4.660 4.660 3.836 0.824 RESID 244 (I): CA 60.804 60.804 60.883 -0.079 RESID 244 (I): CB 38.530 38.530 39.130 -0.600 RESID 244 (I): H 8.237 8.237 7.173 1.064 RESID 245 (N): N 118.750 118.750 119.524 -0.774 RESID 245 (N): HA 4.633 4.633 4.511 0.122 RESID 245 (N): CA 53.779 53.779 54.964 -1.185 RESID 245 (N): CB 38.899 38.899 37.951 0.948 RESID 245 (N): H 8.143 8.143 8.280 -0.137 RESID 246 (L): N 119.950 119.950 119.629 0.321 RESID 246 (L): HA 4.092 4.092 3.013 1.079 RESID 246 (L): CA 55.999 55.999 56.959 -0.959 RESID 246 (L): CB 43.200 43.200 41.958 1.242 RESID 246 (L): H 8.134 8.134 7.430 0.704 RESID 247 (D): N 117.584 117.584 114.351 3.233 RESID 247 (D): CA 55.299 55.299 54.860 0.439 RESID 247 (D): CB 38.271 38.271 41.494 -3.223 RESID 247 (D): H 8.102 8.102 7.372 0.730 RESID 248 (A): N 121.083 121.083 122.702 -1.619 RESID 248 (A): HA 4.063 4.063 4.078 -0.015 RESID 248 (A): CA 54.203 54.203 54.102 0.101 RESID 248 (A): CB 18.730 18.730 19.266 -0.536 RESID 248 (A): H 8.058 8.058 7.628 0.430 RESID 249 (A): N 120.786 120.786 117.311 3.475 RESID 249 (A): HA 4.219 4.219 4.644 -0.425 RESID 249 (A): CA 53.359 53.359 50.886 2.473 RESID 249 (A): CB 19.179 19.179 19.130 0.049 RESID 249 (A): H 7.819 7.819 7.404 0.415 RESID 250 (P): CA 63.103 63.103 64.583 -1.480 RESID 251 (A): N 121.017 121.017 121.948 -0.931 RESID 251 (A): HA 4.194 4.194 4.074 0.120 RESID 251 (A): CA 54.327 54.327 54.773 -0.446 RESID 251 (A): CB 19.300 19.300 18.265 1.035 RESID 251 (A): H 8.053 8.053 8.361 -0.308 RESID 252 (R): N 119.180 119.180 116.585 2.595 RESID 252 (R): HA 4.289 4.289 4.159 0.130 RESID 252 (R): CA 56.507 56.507 58.647 -2.140 RESID 252 (R): CB 39.423 39.423 30.280 9.143 RESID 252 (R): H 8.102 8.102 7.581 0.521 RESID 253 (V): N 118.180 118.180 119.980 -1.800 RESID 253 (V): CA 63.356 63.356 65.036 -1.680 RESID 253 (V): CB 31.977 31.977 31.830 0.147 RESID 253 (V): H 7.680 7.680 7.759 -0.079 RESID 254 (G): N 107.662 107.662 107.663 -0.001 RESID 254 (G): CA 46.533 46.533 47.001 -0.468 RESID 254 (G): H 8.310 8.310 8.681 -0.371 RESID 255 (L): N 121.288 121.288 121.648 -0.360 RESID 255 (L): HA 4.370 4.370 4.222 0.148 RESID 255 (L): CA 57.285 57.285 56.814 0.471 RESID 255 (L): CB 42.635 42.635 42.058 0.577 RESID 255 (L): H 7.951 7.951 7.473 0.478 RESID 256 (G): N 109.115 109.115 107.051 2.064 RESID 256 (G): CA 45.803 45.803 46.903 -1.100 RESID 256 (G): H 8.252 8.252 7.684 0.568 RESID 257 (I): N 120.637 120.637 120.295 0.342 RESID 257 (I): HA 4.660 4.660 3.917 0.743 RESID 257 (I): CA 65.238 65.238 63.666 1.572 RESID 257 (I): CB 41.815 41.815 38.208 3.607 RESID 257 (I): H 8.227 8.227 7.629 0.598 RESID 258 (T): N 113.902 113.902 115.836 -1.934 RESID 258 (T): HA 4.664 4.664 4.247 0.417 RESID 258 (T): CA 66.103 66.103 66.178 -0.075 RESID 258 (T): CB 71.769 71.769 68.832 2.937 RESID 258 (T): H 8.256 8.256 7.533 0.723 RESID 259 (T): N 118.720 118.720 118.685 0.035 RESID 259 (T): HA 4.254 4.254 4.171 0.083 RESID 259 (T): CB 70.305 70.305 68.528 1.777 RESID 259 (T): H 8.073 8.073 7.716 0.357 RESID 260 (V): N 117.858 117.858 121.459 -3.601 RESID 260 (V): HA 3.985 3.985 3.841 0.144 RESID 260 (V): CA 64.241 64.241 65.061 -0.820 RESID 260 (V): CB 32.207 32.207 31.672 0.535 RESID 260 (V): H 7.902 7.902 7.398 0.504 RESID 261 (L): N 120.433 120.433 118.750 1.683 RESID 261 (L): HA 3.947 3.947 4.243 -0.296 RESID 261 (L): CA 55.959 55.959 57.041 -1.083 RESID 261 (L): CB 39.500 39.500 42.009 -2.509 RESID 261 (L): H 8.307 8.307 7.564 0.743 RESID 262 (T): N 115.717 115.717 115.842 -0.125 RESID 262 (T): HA 4.705 4.705 4.237 0.468 RESID 262 (T): CA 61.896 61.896 66.363 -4.467 RESID 262 (T): CB 69.819 69.819 69.057 0.762 RESID 262 (T): H 8.175 8.175 7.700 0.475 RESID 263 (L): N 121.864 121.864 120.756 1.108 RESID 263 (L): HA 3.970 3.970 4.437 -0.467 RESID 263 (L): CA 57.388 57.388 57.627 -0.239 RESID 263 (L): CB 41.854 41.854 41.723 0.131 RESID 263 (L): H 7.925 7.925 7.506 0.419 RESID 264 (T): N 109.105 109.105 115.131 -6.026 RESID 264 (T): HA 4.193 4.193 4.292 -0.099 RESID 264 (T): C 178.684 178.684 176.148 2.536 RESID 264 (T): CA 64.380 64.380 66.817 -2.438 RESID 264 (T): CB 68.879 68.879 69.057 -0.178 RESID 264 (T): H 7.919 7.919 7.589 0.330 RESID 265 (T): N 112.907 112.907 116.697 -3.790 RESID 265 (T): HA 4.366 4.366 4.058 0.308 RESID 265 (T): C 175.959 175.959 174.966 0.993 RESID 265 (T): CA 63.362 63.362 65.775 -2.413 RESID 265 (T): CB 69.856 69.856 68.841 1.015 RESID 265 (T): H 7.782 7.782 7.533 0.249 RESID 266 (Q): N 120.675 120.675 118.650 2.025 RESID 266 (Q): HA 4.383 4.383 4.332 0.051 RESID 266 (Q): C 175.667 175.667 178.009 -2.342 RESID 266 (Q): CA 56.451 56.451 57.796 -1.345 RESID 266 (Q): CB 29.312 29.312 29.208 0.104 RESID 266 (Q): H 8.018 8.018 7.567 0.451 RESID 267 (S): N 115.321 115.321 115.497 -0.176 RESID 267 (S): HA 4.649 4.649 4.346 0.303 RESID 267 (S): C 176.659 176.659 174.960 1.699 RESID 267 (S): CA 59.069 59.069 60.751 -1.682 RESID 267 (S): CB 63.864 63.864 63.128 0.736 RESID 267 (S): H 8.063 8.063 7.769 0.294 RESID 268 (S): N 116.990 116.990 115.299 1.691 RESID 268 (S): HA 4.446 4.446 4.787 -0.341 RESID 268 (S): C 175.005 175.005 174.649 0.356 RESID 268 (S): CA 58.974 58.974 57.294 1.679 RESID 268 (S): CB 63.923 63.923 64.528 -0.605 RESID 268 (S): H 8.205 8.205 7.435 0.770 RESID 269 (G): N 110.471 110.471 111.530 -1.059 RESID 269 (G): C 175.374 175.374 175.194 0.180 RESID 269 (G): CA 45.788 45.788 46.268 -0.480 RESID 269 (G): H 8.371 8.371 8.002 0.369 RESID 270 (S): N 115.418 115.418 116.003 -0.585 RESID 270 (S): HA 4.478 4.478 4.209 0.269 RESID 270 (S): C 174.433 174.433 174.332 0.101 RESID 270 (S): CA 58.744 58.744 60.110 -1.366 RESID 270 (S): CB 63.977 63.977 63.513 0.464 RESID 270 (S): H 8.065 8.065 8.249 -0.184 RESID 271 (R): N 121.822 121.822 115.271 6.551 RESID 271 (R): HA 4.328 4.328 3.952 0.376 RESID 271 (R): C 174.588 174.588 175.384 -0.796 RESID 271 (R): CA 56.370 56.370 57.048 -0.678 RESID 271 (R): CB 30.795 30.795 28.843 1.952 RESID 271 (R): H 8.225 8.225 8.466 -0.241 RESID 272 (A): N 123.488 123.488 118.741 4.747 RESID 272 (A): HA 4.340 4.340 4.223 0.117 RESID 272 (A): C 175.948 175.948 177.799 -1.851 RESID 272 (A): CA 52.559 52.559 53.572 -1.014 RESID 272 (A): CB 19.420 19.420 18.948 0.472 RESID 272 (A): H 8.088 8.088 7.604 0.484 RESID 273 (S): N 113.942 113.942 112.207 1.735 RESID 273 (S): HA 4.348 4.348 4.505 -0.157 RESID 273 (S): C 176.784 176.784 173.609 3.175 RESID 273 (S): CA 57.889 57.889 57.687 0.202 RESID 273 (S): CB 64.373 64.373 62.834 1.539 RESID 273 (S): H 7.910 7.910 8.151 -0.241 RESID 274 (L): N 122.723 122.723 119.481 3.242 RESID 274 (L): HA 4.507 4.507 4.041 0.466 RESID 274 (L): C 173.635 173.635 174.695 -1.060 RESID 274 (L): CA 53.384 53.384 54.960 -1.576 RESID 274 (L): CB 42.149 42.149 41.348 0.801 RESID 274 (L): H 8.050 8.050 7.332 0.718 RESID 275 (P): CA 63.566 63.566 64.166 -0.600 RESID 276 (K): N 117.423 117.423 119.637 -2.214 RESID 276 (K): HA 4.263 4.263 3.962 0.301 RESID 276 (K): CA 56.564 56.564 59.858 -3.295 RESID 276 (K): H 8.326 8.326 8.184 0.142 RESID 277 (V): N 118.112 118.112 118.276 -0.164 RESID 277 (V): HA 3.918 3.918 3.657 0.261 RESID 277 (V): CA 63.931 63.931 66.785 -2.854 RESID 277 (V): CB 32.102 32.102 31.604 0.498 RESID 277 (V): H 7.885 7.885 7.869 0.016 RESID 278 (S): N 117.266 117.266 114.013 3.253 RESID 278 (S): HA 4.420 4.420 4.112 0.308 RESID 278 (S): CA 58.903 58.903 60.925 -2.022 RESID 278 (S): CB 64.078 64.078 62.880 1.198 RESID 278 (S): H 8.318 8.318 8.113 0.205 RESID 279 (Y): N 118.921 118.921 122.560 -3.639 RESID 279 (Y): HA 3.959 3.959 4.121 -0.162 RESID 279 (Y): CA 58.518 58.518 61.787 -3.269 RESID 279 (Y): H 8.199 8.199 8.264 -0.065 RESID 280 (V): N 116.581 116.581 118.802 -2.221 RESID 280 (V): HA 3.965 3.965 3.482 0.483 RESID 280 (V): CA 63.184 63.184 66.104 -2.920 RESID 280 (V): H 7.809 7.809 7.721 0.088 RESID 281 (K): N 119.781 119.781 118.149 1.632 RESID 281 (K): HA 4.312 4.312 3.971 0.341 RESID 281 (K): CA 57.374 57.374 58.835 -1.461 RESID 281 (K): CB 32.374 32.374 32.101 0.273 RESID 281 (K): H 7.798 7.798 7.487 0.311 RESID 282 (A): N 121.141 121.141 121.796 -0.655 RESID 282 (A): HA 4.385 4.385 4.205 0.180 RESID 282 (A): C 174.646 174.646 179.456 -4.810 RESID 282 (A): CA 55.361 55.361 54.601 0.760 RESID 282 (A): CB 19.618 19.618 18.451 1.167 RESID 282 (A): H 7.768 7.768 7.940 -0.172 RESID 283 (I): N 120.094 120.094 118.609 1.485 RESID 283 (I): HA 4.027 4.027 3.758 0.269 RESID 283 (I): CA 62.476 62.476 64.220 -1.744 RESID 283 (I): CB 39.350 39.350 36.982 2.368 RESID 283 (I): H 8.121 8.121 7.941 0.180 RESID 284 (D): N 118.609 118.609 119.134 -0.525 RESID 284 (D): CA 53.754 53.754 57.133 -3.379 RESID 284 (D): CB 39.408 39.408 41.092 -1.684 RESID 284 (D): H 8.241 8.241 7.658 0.583 RESID 285 (I): N 120.285 120.285 118.768 1.517 RESID 285 (I): HA 4.007 4.007 4.287 -0.280 RESID 285 (I): CA 65.812 65.812 61.688 4.123 RESID 285 (I): CB 39.341 39.341 39.110 0.231 RESID 285 (I): H 8.339 8.339 7.399 0.940 RESID 286 (W): N 120.674 120.674 121.200 -0.526 RESID 286 (W): HA 4.647 4.647 4.633 0.014 RESID 286 (W): CB 29.407 29.407 30.356 -0.949 RESID 286 (W): H 8.332 8.332 7.842 0.490 RESID 287 (L): N 119.045 119.045 121.304 -2.259 RESID 287 (L): HA 4.033 4.033 4.220 -0.187 RESID 287 (L): H 8.306 8.306 7.901 0.405 RESID 288 (A): N 120.759 120.759 122.710 -1.951 RESID 288 (A): CA 54.020 54.020 53.325 0.695 RESID 288 (A): CB 19.285 19.285 19.531 -0.246 RESID 288 (A): H 7.706 7.706 7.869 -0.163 RESID 289 (V): N 117.730 117.730 120.706 -2.976 RESID 289 (V): H 7.653 7.653 7.931 -0.278 RESID 290 (C): N 118.044 118.044 117.045 0.999 RESID 290 (C): HA 4.496 4.496 4.294 0.202 RESID 290 (C): H 8.364 8.364 7.115 1.249 RESID 291 (L): N 120.187 120.187 120.924 -0.737 RESID 291 (L): HA 4.276 4.276 4.273 0.003 RESID 291 (L): H 8.001 8.001 7.574 0.427 RESID 292 (L): N 120.869 120.869 118.331 2.538 RESID 292 (L): HA 4.292 4.292 4.351 -0.059 RESID 292 (L): CA 55.981 55.981 56.690 -0.709 RESID 292 (L): CB 39.198 39.198 42.630 -3.432 RESID 292 (L): H 8.148 8.148 7.838 0.310 RESID 293 (F): N 119.694 119.694 120.985 -1.291 RESID 293 (F): HA 4.442 4.442 4.301 0.141 RESID 293 (F): CB 39.154 39.154 39.446 -0.292 RESID 293 (F): H 8.302 8.302 7.688 0.614 RESID 294 (V): N 116.903 116.903 116.810 0.093 RESID 294 (V): H 7.644 7.644 7.488 0.156 RESID 295 (F): N 117.210 117.210 121.251 -4.041 RESID 295 (F): HA 3.210 3.210 4.324 -1.114 RESID 295 (F): CA 55.332 55.332 60.844 -5.512 RESID 295 (F): CB 35.932 35.932 39.271 -3.339 RESID 295 (F): H 8.197 8.197 7.598 0.599 RESID 296 (S): N 115.617 115.617 114.849 0.768 RESID 296 (S): CA 58.263 58.263 60.932 -2.669 RESID 296 (S): CB 64.048 64.048 62.928 1.120 RESID 296 (S): H 8.405 8.405 7.873 0.532 RESID 297 (A): N 122.102 122.102 123.076 -0.974 RESID 297 (A): HA 3.996 3.996 4.040 -0.044 RESID 297 (A): CA 54.614 54.614 54.279 0.335 RESID 297 (A): CB 16.580 16.580 18.009 -1.429 RESID 297 (A): H 8.279 8.279 7.503 0.776 RESID 298 (L): N 120.966 120.966 119.676 1.290 RESID 298 (L): HA 4.202 4.202 4.205 -0.003 RESID 298 (L): CA 54.066 54.066 57.325 -3.259 RESID 298 (L): CB 41.582 41.582 42.029 -0.447 RESID 298 (L): H 7.851 7.851 7.269 0.582 RESID 299 (L): N 119.105 119.105 118.744 0.361 RESID 299 (L): HA 4.029 4.029 3.862 0.167 RESID 299 (L): H 8.176 8.176 7.428 0.748 RESID 300 (E): N 118.513 118.513 119.908 -1.395 RESID 300 (E): HA 4.233 4.233 4.113 0.120 RESID 300 (E): CA 57.204 57.204 58.587 -1.383 RESID 300 (E): CB 28.883 28.883 29.403 -0.520 RESID 300 (E): H 7.992 7.992 7.667 0.325 RESID 301 (Y): N 119.370 119.370 119.687 -0.317 RESID 301 (Y): HA 4.313 4.313 4.373 -0.060 RESID 301 (Y): CA 57.987 57.987 60.531 -2.544 RESID 301 (Y): H 8.105 8.105 7.755 0.350 RESID 302 (A): N 122.939 122.939 119.935 3.004 RESID 302 (A): HA 4.241 4.241 4.388 -0.147 RESID 302 (A): CA 53.358 53.358 52.961 0.397 RESID 302 (A): CB 19.058 19.058 18.721 0.337 RESID 302 (A): H 8.069 8.069 7.578 0.491 RESID 303 (A): N 121.785 121.785 122.496 -0.711 RESID 303 (A): HA 4.340 4.340 4.106 0.234 RESID 303 (A): CA 55.572 55.572 54.632 0.940 RESID 303 (A): CB 19.446 19.446 18.215 1.230 RESID 303 (A): H 7.977 7.977 7.231 0.746 RESID 304 (V): N 117.994 117.994 117.681 0.313 RESID 304 (V): HA 4.207 4.207 3.692 0.515 RESID 304 (V): H 7.889 7.889 7.496 0.393 RESID 305 (N): N 119.445 119.445 115.844 3.601 RESID 305 (N): HA 4.236 4.236 4.615 -0.379 RESID 305 (N): CA 53.620 53.620 55.524 -1.904 RESID 305 (N): CB 39.530 39.530 38.487 1.043 RESID 305 (N): H 8.232 8.232 8.266 -0.034 RESID 306 (F): N 120.025 120.025 118.772 1.253 RESID 306 (F): HA 4.161 4.161 4.414 -0.253 RESID 306 (F): CA 56.316 56.316 59.421 -3.105 RESID 306 (F): CB 38.932 38.932 38.933 -0.001 RESID 306 (F): H 8.081 8.081 7.478 0.604 RESID 307 (V): N 117.925 117.925 119.748 -1.823 RESID 307 (V): HA 4.257 4.257 3.533 0.724 RESID 307 (V): CA 64.458 64.458 65.129 -0.671 RESID 307 (V): CB 32.181 32.181 31.653 0.528 RESID 307 (V): H 7.919 7.919 7.458 0.461 RESID 308 (S): N 117.306 117.306 111.921 5.385 RESID 308 (S): HA 4.339 4.339 4.451 -0.112 RESID 308 (S): CA 58.727 58.727 58.420 0.307 RESID 308 (S): CB 63.974 63.974 63.962 0.012 RESID 308 (S): H 7.811 7.811 8.217 -0.406 RESID 309 (R): N 122.708 122.708 118.550 4.158 RESID 309 (R): CA 55.923 55.923 57.806 -1.883 RESID 309 (R): CB 31.028 31.028 28.637 2.391 RESID 309 (R): H 8.189 8.189 7.629 0.560 RESID 310 (Q): N 120.667 120.667 117.235 3.432 RESID 310 (Q): CA 55.880 55.880 54.924 0.956 RESID 310 (Q): CB 29.072 29.072 29.421 -0.349 RESID 310 (Q): H 8.318 8.318 7.852 0.466 RESID 311 (R): N 120.231 120.231 122.281 -2.050 RESID 311 (R): HA 3.946 3.946 4.002 -0.056 RESID 311 (R): CA 56.860 56.860 58.474 -1.614 RESID 311 (R): CB 32.963 32.963 29.732 3.231 RESID 311 (R): H 7.964 7.964 8.712 -0.748 RESID 312 (E): N 121.301 121.301 119.257 2.044 RESID 312 (E): HA 4.660 4.660 4.071 0.589 RESID 312 (E): CA 58.039 58.039 58.672 -0.633 RESID 312 (E): H 8.657 8.657 8.654 0.003 RESID 313 (F): N 118.725 118.725 117.796 0.929 RESID 313 (F): HA 4.224 4.224 4.518 -0.294 RESID 313 (F): CA 48.728 48.728 58.349 -9.620 RESID 313 (F): CB 39.520 39.520 40.721 -1.201 RESID 313 (F): H 8.010 8.010 7.630 0.380 RESID 314 (G): N 108.851 108.851 109.091 -0.240 RESID 314 (G): C 176.045 176.045 175.137 0.908 RESID 314 (G): CA 45.769 45.769 45.759 0.010 RESID 314 (G): H 8.105 8.105 8.058 0.047 RESID 315 (G): N 108.397 108.397 108.197 0.200 RESID 315 (G): CA 46.201 46.201 44.467 1.734 RESID 315 (G): H 8.427 8.427 8.722 -0.295 RESID 316 (G): N 108.034 108.034 108.726 -0.692 RESID 316 (G): CA 45.878 45.878 44.737 1.141 RESID 316 (G): H 8.163 8.163 7.984 0.179 RESID 317 (G): N 109.266 109.266 108.952 0.314 RESID 317 (G): CA 46.344 46.344 45.286 1.058 RESID 317 (G): H 8.483 8.483 8.182 0.301 N HA C CA CB H RESID 217 (E): 2.376 ----- -5.112 -1.472 0.052 -0.112 RESID 218 (R): 1.845 0.048 ----- -0.644 3.370 -0.274 RESID 219 (Q): 2.345 -0.231 ----- 0.940 -0.271 0.160 RESID 220 (L): -3.064 -0.282 1.083 1.505 -0.114 0.398 RESID 221 (G): 1.585 ----- ----- -1.557 ----- -0.221 RESID 222 (Y): -1.194 0.452 ----- -4.137 1.713 0.230 RESID 223 (Y): -0.151 0.253 ----- -4.713 0.383 0.252 RESID 224 (L): -2.307 0.240 ----- -0.365 ----- 0.108 RESID 225 (I): -1.666 0.834 ----- -3.251 1.857 0.295 RESID 226 (Q): 5.964 0.216 ----- -2.599 0.581 0.859 RESID 227 (L): 3.387 ----- ----- 2.170 -0.254 0.512 RESID 228 (Y): -2.994 -0.191 ----- 1.034 0.807 0.304 RESID 229 (I): -1.878 -0.057 ----- ----- ----- 0.367 RESID 230 (P): ----- ----- ----- -2.356 5.349 ----- RESID 231 (S): 0.949 0.355 -1.739 -2.417 0.765 0.776 RESID 232 (L): -2.205 0.241 ----- -1.091 ----- -0.214 RESID 233 (L): 1.187 0.169 ----- ----- ----- 0.256 RESID 234 (I): 1.542 ----- ----- -1.281 1.137 -0.129 RESID 235 (V): -1.875 0.316 ----- -3.328 0.543 0.426 RESID 236 (I): -2.106 0.359 -0.462 -2.432 0.850 0.559 RESID 237 (L): 0.807 0.216 ----- 0.344 -2.230 0.582 RESID 238 (S): 0.893 0.106 ----- -3.335 1.236 0.611 RESID 239 (W): -2.889 -0.331 ----- -2.001 -1.077 0.900 RESID 240 (I): 1.393 ----- ----- -1.762 ----- 0.583 RESID 241 (S): 2.063 -0.794 ----- -0.605 -0.435 -0.055 RESID 242 (F): -4.868 -0.023 ----- -3.806 0.149 0.287 RESID 243 (W): 0.716 -0.296 ----- -1.082 0.357 -0.180 RESID 244 (I): 3.016 0.824 ----- -0.079 -0.600 1.064 RESID 245 (N): -0.774 0.122 ----- -1.185 0.948 -0.137 RESID 246 (L): 0.321 1.079 ----- -0.959 1.242 0.704 RESID 247 (D): 3.233 ----- ----- 0.439 -3.223 0.730 RESID 248 (A): -1.619 -0.015 ----- 0.101 -0.536 0.430 RESID 249 (A): 3.475 -0.425 ----- 2.473 0.049 0.415 RESID 250 (P): ----- ----- ----- -1.480 ----- ----- RESID 251 (A): -0.931 0.120 ----- -0.446 1.035 -0.308 RESID 252 (R): 2.595 0.130 ----- -2.140 9.143 0.521 RESID 253 (V): -1.800 ----- ----- -1.680 0.147 -0.079 RESID 254 (G): -0.001 ----- ----- -0.468 ----- -0.371 RESID 255 (L): -0.360 0.148 ----- 0.471 0.577 0.478 RESID 256 (G): 2.064 ----- ----- -1.100 ----- 0.568 RESID 257 (I): 0.342 0.743 ----- 1.572 3.607 0.598 RESID 258 (T): -1.934 0.417 ----- -0.075 2.937 0.723 RESID 259 (T): 0.035 0.083 ----- ----- 1.777 0.357 RESID 260 (V): -3.601 0.144 ----- -0.820 0.535 0.504 RESID 261 (L): 1.683 -0.296 ----- -1.083 -2.509 0.743 RESID 262 (T): -0.125 0.468 ----- -4.467 0.762 0.475 RESID 263 (L): 1.108 -0.467 ----- -0.239 0.131 0.419 RESID 264 (T): -6.026 -0.099 2.536 -2.438 -0.178 0.330 RESID 265 (T): -3.790 0.308 0.993 -2.413 1.015 0.249 RESID 266 (Q): 2.025 0.051 -2.342 -1.345 0.104 0.451 RESID 267 (S): -0.176 0.303 1.699 -1.682 0.736 0.294 RESID 268 (S): 1.691 -0.341 0.356 1.679 -0.605 0.770 RESID 269 (G): -1.059 ----- 0.180 -0.480 ----- 0.369 RESID 270 (S): -0.585 0.269 0.101 -1.366 0.464 -0.184 RESID 271 (R): 6.551 0.376 -0.796 -0.678 1.952 -0.241 RESID 272 (A): 4.747 0.117 -1.851 -1.014 0.472 0.484 RESID 273 (S): 1.735 -0.157 3.175 0.202 1.539 -0.241 RESID 274 (L): 3.242 0.466 -1.060 -1.576 0.801 0.718 RESID 275 (P): ----- ----- ----- -0.600 ----- ----- RESID 276 (K): -2.214 0.301 ----- -3.295 ----- 0.142 RESID 277 (V): -0.164 0.261 ----- -2.854 0.498 0.016 RESID 278 (S): 3.253 0.308 ----- -2.022 1.198 0.205 RESID 279 (Y): -3.639 -0.162 ----- -3.269 ----- -0.065 RESID 280 (V): -2.221 0.483 ----- -2.920 ----- 0.088 RESID 281 (K): 1.632 0.341 ----- -1.461 0.273 0.311 RESID 282 (A): -0.655 0.180 -4.810 0.760 1.167 -0.172 RESID 283 (I): 1.485 0.269 ----- -1.744 2.368 0.180 RESID 284 (D): -0.525 ----- ----- -3.379 -1.684 0.583 RESID 285 (I): 1.517 -0.280 ----- 4.123 0.231 0.940 RESID 286 (W): -0.526 0.014 ----- ----- -0.949 0.490 RESID 287 (L): -2.259 -0.187 ----- ----- ----- 0.405 RESID 288 (A): -1.951 ----- ----- 0.695 -0.246 -0.163 RESID 289 (V): -2.976 ----- ----- ----- ----- -0.278 RESID 290 (C): 0.999 0.202 ----- ----- ----- 1.249 RESID 291 (L): -0.737 0.003 ----- ----- ----- 0.427 RESID 292 (L): 2.538 -0.059 ----- -0.709 -3.432 0.310 RESID 293 (F): -1.291 0.141 ----- ----- -0.292 0.614 RESID 294 (V): 0.093 ----- ----- ----- ----- 0.156 RESID 295 (F): -4.041 -1.114 ----- -5.512 -3.339 0.599 RESID 296 (S): 0.768 ----- ----- -2.669 1.120 0.532 RESID 297 (A): -0.974 -0.044 ----- 0.335 -1.429 0.776 RESID 298 (L): 1.290 -0.003 ----- -3.259 -0.447 0.582 RESID 299 (L): 0.361 0.167 ----- ----- ----- 0.748 RESID 300 (E): -1.395 0.120 ----- -1.383 -0.520 0.325 RESID 301 (Y): -0.317 -0.060 ----- -2.544 ----- 0.350 RESID 302 (A): 3.004 -0.147 ----- 0.397 0.337 0.491 RESID 303 (A): -0.711 0.234 ----- 0.940 1.230 0.746 RESID 304 (V): 0.313 0.515 ----- ----- ----- 0.393 RESID 305 (N): 3.601 -0.379 ----- -1.904 1.043 -0.034 RESID 306 (F): 1.253 -0.253 ----- -3.105 -0.001 0.604 RESID 307 (V): -1.823 0.724 ----- -0.671 0.528 0.461 RESID 308 (S): 5.385 -0.112 ----- 0.307 0.012 -0.406 RESID 309 (R): 4.158 ----- ----- -1.883 2.391 0.560 RESID 310 (Q): 3.432 ----- ----- 0.956 -0.349 0.466 RESID 311 (R): -2.050 -0.056 ----- -1.614 3.231 -0.748 RESID 312 (E): 2.044 0.589 ----- -0.633 ----- 0.003 RESID 313 (F): 0.929 -0.294 ----- -9.620 -1.201 0.380 RESID 314 (G): -0.240 ----- 0.908 0.010 ----- 0.047 RESID 315 (G): 0.200 ----- ----- 1.734 ----- -0.295 RESID 316 (G): -0.692 ----- ----- 1.141 ----- 0.179 RESID 317 (G): 0.314 ----- ----- 1.058 ----- 0.301 DATA CS_STAT_INFO N RMS: 2.385 ppm Count: 99 Average Difference: -0.262 +/- 2.383 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 94 Average Difference: -0.115 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 2.246 ppm Count: 17 Average Difference: 0.420 +/- 2.274 ppm DATA CS_STAT_INFO CA RMS: 2.265 ppm Count: 90 Average Difference: 1.157 +/- 1.959 ppm DATA CS_STAT_INFO CB RMS: 1.856 ppm Count: 75 Average Difference: -0.521 +/- 1.794 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 99 Average Difference: -0.316 +/- 0.366 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 122.641 -2.398 RESID 216 (L): HA 3.923 3.923 4.407 -0.484 RESID 216 (L): CA 55.258 55.258 54.290 0.968 RESID 216 (L): CB 42.751 42.751 40.375 2.376 RESID 216 (L): H 8.374 8.374 8.197 0.177 RESID 217 (E): N 123.161 123.161 119.849 3.312 RESID 217 (E): C 173.165 173.165 178.436 -5.271 RESID 217 (E): CA 57.383 57.383 57.745 -0.362 RESID 217 (E): CB 29.126 29.126 30.357 -1.230 RESID 217 (E): H 8.803 8.803 7.792 1.011 RESID 218 (R): N 118.419 118.419 118.837 -0.418 RESID 218 (R): HA 4.291 4.291 4.216 0.075 RESID 218 (R): CA 55.929 55.929 57.257 -1.328 RESID 218 (R): CB 32.620 32.620 29.535 3.085 RESID 218 (R): H 8.145 8.145 8.616 -0.471 RESID 219 (Q): N 118.780 118.780 115.384 3.396 RESID 219 (Q): HA 4.151 4.151 4.490 -0.339 RESID 219 (Q): CA 56.285 56.285 55.667 0.618 RESID 219 (Q): CB 28.855 28.855 28.277 0.578 RESID 219 (Q): H 7.933 7.933 8.130 -0.197 RESID 220 (L): N 117.836 117.836 120.972 -3.136 RESID 220 (L): HA 4.197 4.197 4.382 -0.185 RESID 220 (L): C 179.480 179.480 178.425 1.055 RESID 220 (L): CA 57.022 57.022 56.318 0.704 RESID 220 (L): CB 42.191 42.191 42.560 -0.369 RESID 220 (L): H 7.679 7.679 7.366 0.313 RESID 221 (G): N 109.373 109.373 108.012 1.361 RESID 221 (G): CA 45.891 45.891 47.371 -1.480 RESID 221 (G): H 8.238 8.238 8.500 -0.262 RESID 222 (Y): N 120.085 120.085 121.744 -1.659 RESID 222 (Y): HA 4.620 4.620 4.206 0.414 RESID 222 (Y): CA 56.143 56.143 60.588 -4.445 RESID 222 (Y): CB 40.049 40.049 38.621 1.428 RESID 222 (Y): H 8.044 8.044 8.270 -0.226 RESID 223 (Y): N 119.228 119.228 119.210 0.018 RESID 223 (Y): HA 4.546 4.546 4.309 0.237 RESID 223 (Y): CA 56.038 56.038 60.125 -4.087 RESID 223 (Y): CB 38.632 38.632 38.298 0.334 RESID 223 (Y): H 8.289 8.289 8.015 0.274 RESID 224 (L): N 117.438 117.438 120.072 -2.634 RESID 224 (L): HA 4.149 4.149 3.843 0.306 RESID 224 (L): CA 56.911 56.911 57.533 -0.622 RESID 224 (L): H 7.549 7.549 7.488 0.061 RESID 225 (I): N 118.348 118.348 120.259 -1.911 RESID 225 (I): HA 4.285 4.285 3.427 0.858 RESID 225 (I): CA 62.342 62.342 65.762 -3.420 RESID 225 (I): CB 39.470 39.470 37.761 1.709 RESID 225 (I): H 8.042 8.042 7.827 0.215 RESID 226 (Q): N 123.870 123.870 118.535 5.335 RESID 226 (Q): HA 4.250 4.250 4.050 0.200 RESID 226 (Q): CA 55.817 55.817 58.421 -2.604 RESID 226 (Q): CB 29.373 29.373 28.936 0.437 RESID 226 (Q): H 8.251 8.251 7.383 0.868 RESID 227 (L): N 121.283 121.283 119.671 1.612 RESID 227 (L): CA 58.371 58.371 56.441 1.930 RESID 227 (L): CB 41.960 41.960 42.082 -0.122 RESID 227 (L): H 7.984 7.984 7.477 0.507 RESID 228 (Y): N 116.139 116.139 119.243 -3.104 RESID 228 (Y): HA 4.084 4.084 4.364 -0.280 RESID 228 (Y): CA 60.877 60.877 58.781 2.096 RESID 228 (Y): CB 38.764 38.764 37.882 0.882 RESID 228 (Y): H 8.030 8.030 7.621 0.409 RESID 229 (I): N 118.591 118.591 120.093 -1.502 RESID 229 (I): HA 3.863 3.863 3.872 -0.009 RESID 229 (I): H 8.001 8.001 7.656 0.345 RESID 230 (P): CA 63.656 63.656 66.023 -2.367 RESID 230 (P): CB 36.362 36.362 31.030 5.332 RESID 231 (S): N 115.673 115.673 114.626 1.047 RESID 231 (S): HA 4.510 4.510 4.112 0.398 RESID 231 (S): C 174.979 174.979 176.626 -1.647 RESID 231 (S): CA 58.951 58.951 61.447 -2.495 RESID 231 (S): CB 63.832 63.832 62.743 1.089 RESID 231 (S): H 8.375 8.375 7.572 0.803 RESID 232 (L): N 120.503 120.503 121.778 -1.275 RESID 232 (L): HA 4.341 4.341 4.053 0.288 RESID 232 (L): CA 56.563 56.563 57.163 -0.600 RESID 232 (L): H 8.006 8.006 7.969 0.037 RESID 233 (L): N 122.005 122.005 120.988 1.017 RESID 233 (L): HA 4.252 4.252 4.093 0.159 RESID 233 (L): H 7.952 7.952 7.750 0.202 RESID 234 (I): N 120.294 120.294 118.709 1.585 RESID 234 (I): CA 63.411 63.411 64.460 -1.049 RESID 234 (I): CB 39.027 39.027 38.060 0.967 RESID 234 (I): H 7.754 7.754 7.913 -0.159 RESID 235 (V): N 118.367 118.367 119.809 -1.442 RESID 235 (V): HA 3.963 3.963 3.582 0.381 RESID 235 (V): CA 63.399 63.399 66.487 -3.088 RESID 235 (V): CB 32.095 32.095 31.726 0.369 RESID 235 (V): H 7.683 7.683 7.208 0.475 RESID 236 (I): N 117.354 117.354 119.673 -2.319 RESID 236 (I): HA 4.094 4.094 3.753 0.341 RESID 236 (I): C 177.696 177.696 178.203 -0.507 RESID 236 (I): CA 62.908 62.908 65.265 -2.357 RESID 236 (I): CB 38.860 38.860 37.824 1.036 RESID 236 (I): H 7.814 7.814 7.289 0.525 RESID 237 (L): N 120.129 120.129 118.819 1.310 RESID 237 (L): HA 4.251 4.251 4.001 0.250 RESID 237 (L): CA 57.993 57.993 58.062 -0.069 RESID 237 (L): CB 39.423 39.423 41.573 -2.150 RESID 237 (L): H 8.360 8.360 7.857 0.503 RESID 238 (S): N 115.737 115.737 115.289 0.448 RESID 238 (S): HA 4.279 4.279 4.136 0.143 RESID 238 (S): CA 58.655 58.655 61.973 -3.318 RESID 238 (S): CB 64.044 64.044 62.754 1.290 RESID 238 (S): H 8.142 8.142 7.603 0.539 RESID 239 (W): N 118.826 118.826 121.391 -2.565 RESID 239 (W): HA 4.167 4.167 4.489 -0.323 RESID 239 (W): CA 57.868 57.868 60.218 -2.350 RESID 239 (W): CB 28.689 28.689 29.876 -1.187 RESID 239 (W): H 8.465 8.465 7.589 0.876 RESID 240 (I): N 118.365 118.365 116.994 1.371 RESID 240 (I): CA 62.055 62.055 63.948 -1.893 RESID 240 (I): H 8.257 8.257 7.726 0.531 RESID 241 (S): N 116.826 116.826 115.337 1.489 RESID 241 (S): HA 4.054 4.054 4.813 -0.759 RESID 241 (S): CA 58.995 58.995 60.559 -1.564 RESID 241 (S): CB 64.081 64.081 64.513 -0.432 RESID 241 (S): H 8.153 8.153 8.343 -0.190 RESID 242 (F): N 120.150 120.150 124.747 -4.597 RESID 242 (F): HA 4.401 4.401 4.302 0.099 RESID 242 (F): CA 56.617 56.617 60.078 -3.461 RESID 242 (F): CB 39.561 39.561 39.006 0.555 RESID 242 (F): H 8.232 8.232 8.260 -0.028 RESID 243 (W): N 118.748 118.748 118.998 -0.250 RESID 243 (W): HA 4.216 4.216 4.488 -0.272 RESID 243 (W): CA 58.283 58.283 59.744 -1.461 RESID 243 (W): CB 28.817 28.817 28.189 0.628 RESID 243 (W): H 8.047 8.047 8.147 -0.100 RESID 244 (I): N 120.549 120.549 118.034 2.515 RESID 244 (I): HA 4.660 4.660 3.799 0.861 RESID 244 (I): CA 60.804 60.804 60.763 0.041 RESID 244 (I): CB 38.530 38.530 39.329 -0.799 RESID 244 (I): H 8.237 8.237 7.260 0.977 RESID 245 (N): N 118.750 118.750 119.433 -0.683 RESID 245 (N): HA 4.633 4.633 4.520 0.113 RESID 245 (N): CA 53.779 53.779 55.111 -1.332 RESID 245 (N): CB 38.899 38.899 38.048 0.851 RESID 245 (N): H 8.143 8.143 8.128 0.015 RESID 246 (L): N 119.950 119.950 119.746 0.204 RESID 246 (L): HA 4.092 4.092 3.243 0.849 RESID 246 (L): CA 55.999 55.999 57.054 -1.055 RESID 246 (L): CB 43.200 43.200 41.559 1.641 RESID 246 (L): H 8.134 8.134 7.430 0.704 RESID 247 (D): N 117.584 117.584 113.331 4.253 RESID 247 (D): CA 55.299 55.299 54.926 0.373 RESID 247 (D): CB 38.271 38.271 41.408 -3.137 RESID 247 (D): H 8.102 8.102 7.458 0.644 RESID 248 (A): N 121.083 121.083 123.846 -2.763 RESID 248 (A): HA 4.063 4.063 4.053 0.010 RESID 248 (A): CA 54.203 54.203 54.096 0.107 RESID 248 (A): CB 18.730 18.730 19.177 -0.448 RESID 248 (A): H 8.058 8.058 7.695 0.363 RESID 249 (A): N 120.786 120.786 117.287 3.499 RESID 249 (A): HA 4.219 4.219 4.639 -0.420 RESID 249 (A): CA 53.359 53.359 50.943 2.416 RESID 249 (A): CB 19.179 19.179 19.128 0.051 RESID 249 (A): H 7.819 7.819 7.398 0.421 RESID 250 (P): CA 63.103 63.103 64.678 -1.575 RESID 251 (A): N 121.017 121.017 122.503 -1.486 RESID 251 (A): HA 4.194 4.194 4.095 0.099 RESID 251 (A): CA 54.327 54.327 54.733 -0.406 RESID 251 (A): CB 19.300 19.300 18.321 0.979 RESID 251 (A): H 8.053 8.053 8.191 -0.138 RESID 252 (R): N 119.180 119.180 117.936 1.244 RESID 252 (R): HA 4.289 4.289 4.139 0.150 RESID 252 (R): CA 56.507 56.507 59.031 -2.524 RESID 252 (R): CB 39.423 39.423 30.386 9.037 RESID 252 (R): H 8.102 8.102 7.611 0.491 RESID 253 (V): N 118.180 118.180 117.970 0.210 RESID 253 (V): CA 63.356 63.356 65.373 -2.017 RESID 253 (V): CB 31.977 31.977 31.758 0.219 RESID 253 (V): H 7.680 7.680 7.374 0.306 RESID 254 (G): N 107.662 107.662 108.523 -0.861 RESID 254 (G): CA 46.533 46.533 47.150 -0.617 RESID 254 (G): H 8.310 8.310 8.496 -0.186 RESID 255 (L): N 121.288 121.288 121.308 -0.020 RESID 255 (L): HA 4.370 4.370 4.263 0.107 RESID 255 (L): CA 57.285 57.285 57.135 0.150 RESID 255 (L): CB 42.635 42.635 42.119 0.516 RESID 255 (L): H 7.951 7.951 7.592 0.359 RESID 256 (G): N 109.115 109.115 107.489 1.626 RESID 256 (G): CA 45.803 45.803 46.914 -1.111 RESID 256 (G): H 8.252 8.252 7.614 0.638 RESID 257 (I): N 120.637 120.637 120.822 -0.185 RESID 257 (I): HA 4.660 4.660 3.945 0.715 RESID 257 (I): CA 65.238 65.238 62.136 3.102 RESID 257 (I): CB 41.815 41.815 38.165 3.650 RESID 257 (I): H 8.227 8.227 7.870 0.357 RESID 258 (T): N 113.902 113.902 115.804 -1.902 RESID 258 (T): HA 4.664 4.664 4.177 0.487 RESID 258 (T): CA 66.103 66.103 66.451 -0.348 RESID 258 (T): CB 71.769 71.769 68.803 2.966 RESID 258 (T): H 8.256 8.256 7.555 0.701 RESID 259 (T): N 118.720 118.720 118.243 0.477 RESID 259 (T): HA 4.254 4.254 4.191 0.063 RESID 259 (T): CB 70.305 70.305 68.538 1.767 RESID 259 (T): H 8.073 8.073 7.581 0.492 RESID 260 (V): N 117.858 117.858 121.445 -3.587 RESID 260 (V): HA 3.985 3.985 3.862 0.123 RESID 260 (V): CA 64.241 64.241 64.402 -0.161 RESID 260 (V): CB 32.207 32.207 31.931 0.276 RESID 260 (V): H 7.902 7.902 7.408 0.494 RESID 261 (L): N 120.433 120.433 117.804 2.629 RESID 261 (L): HA 3.947 3.947 4.146 -0.199 RESID 261 (L): CA 55.959 55.959 56.941 -0.982 RESID 261 (L): CB 39.500 39.500 41.950 -2.450 RESID 261 (L): H 8.307 8.307 7.538 0.769 RESID 262 (T): N 115.717 115.717 115.555 0.162 RESID 262 (T): HA 4.705 4.705 4.233 0.472 RESID 262 (T): CA 61.896 61.896 66.438 -4.542 RESID 262 (T): CB 69.819 69.819 69.018 0.801 RESID 262 (T): H 8.175 8.175 7.657 0.518 RESID 263 (L): N 121.864 121.864 120.578 1.286 RESID 263 (L): HA 3.970 3.970 4.445 -0.475 RESID 263 (L): CA 57.388 57.388 57.613 -0.225 RESID 263 (L): CB 41.854 41.854 41.727 0.127 RESID 263 (L): H 7.925 7.925 7.506 0.419 RESID 264 (T): N 109.105 109.105 115.884 -6.779 RESID 264 (T): HA 4.193 4.193 4.299 -0.106 RESID 264 (T): C 178.684 178.684 176.272 2.412 RESID 264 (T): CA 64.380 64.380 66.904 -2.524 RESID 264 (T): CB 68.879 68.879 68.865 0.014 RESID 264 (T): H 7.919 7.919 7.680 0.239 RESID 265 (T): N 112.907 112.907 118.142 -5.235 RESID 265 (T): HA 4.366 4.366 4.063 0.303 RESID 265 (T): C 175.959 175.959 175.584 0.375 RESID 265 (T): CA 63.362 63.362 66.749 -3.386 RESID 265 (T): CB 69.856 69.856 68.778 1.078 RESID 265 (T): H 7.782 7.782 7.677 0.105 RESID 266 (Q): N 120.675 120.675 119.125 1.550 RESID 266 (Q): HA 4.383 4.383 4.258 0.125 RESID 266 (Q): C 175.667 175.667 177.677 -2.010 RESID 266 (Q): CA 56.451 56.451 58.096 -1.645 RESID 266 (Q): CB 29.312 29.312 28.871 0.441 RESID 266 (Q): H 8.018 8.018 7.672 0.346 RESID 267 (S): N 115.321 115.321 115.022 0.299 RESID 267 (S): HA 4.649 4.649 4.466 0.183 RESID 267 (S): C 176.659 176.659 176.060 0.599 RESID 267 (S): CA 59.069 59.069 60.183 -1.114 RESID 267 (S): CB 63.864 63.864 63.283 0.581 RESID 267 (S): H 8.063 8.063 7.550 0.513 RESID 268 (S): N 116.990 116.990 115.868 1.122 RESID 268 (S): HA 4.446 4.446 4.834 -0.388 RESID 268 (S): C 175.005 175.005 174.843 0.162 RESID 268 (S): CA 58.974 58.974 58.274 0.700 RESID 268 (S): CB 63.923 63.923 64.113 -0.190 RESID 268 (S): H 8.205 8.205 7.767 0.438 RESID 269 (G): N 110.471 110.471 108.613 1.858 RESID 269 (G): C 175.374 175.374 175.399 -0.025 RESID 269 (G): CA 45.788 45.788 45.782 0.006 RESID 269 (G): H 8.371 8.371 7.530 0.841 RESID 270 (S): N 115.418 115.418 116.682 -1.264 RESID 270 (S): HA 4.478 4.478 4.171 0.307 RESID 270 (S): C 174.433 174.433 174.747 -0.314 RESID 270 (S): CA 58.744 58.744 60.515 -1.771 RESID 270 (S): CB 63.977 63.977 63.484 0.493 RESID 270 (S): H 8.065 8.065 8.296 -0.231 RESID 271 (R): N 121.822 121.822 115.310 6.512 RESID 271 (R): HA 4.328 4.328 3.915 0.413 RESID 271 (R): C 174.588 174.588 175.760 -1.172 RESID 271 (R): CA 56.370 56.370 57.201 -0.831 RESID 271 (R): CB 30.795 30.795 28.748 2.047 RESID 271 (R): H 8.225 8.225 8.599 -0.374 RESID 272 (A): N 123.488 123.488 118.531 4.957 RESID 272 (A): HA 4.340 4.340 4.145 0.195 RESID 272 (A): C 175.948 175.948 177.411 -1.463 RESID 272 (A): CA 52.559 52.559 53.163 -0.604 RESID 272 (A): CB 19.420 19.420 18.625 0.795 RESID 272 (A): H 8.088 8.088 8.188 -0.100 RESID 273 (S): N 113.942 113.942 111.258 2.684 RESID 273 (S): HA 4.348 4.348 4.631 -0.283 RESID 273 (S): C 176.784 176.784 172.940 3.844 RESID 273 (S): CA 57.889 57.889 58.822 -0.933 RESID 273 (S): CB 64.373 64.373 64.050 0.323 RESID 273 (S): H 7.910 7.910 8.381 -0.471 RESID 274 (L): N 122.723 122.723 115.908 6.815 RESID 274 (L): HA 4.507 4.507 4.921 -0.414 RESID 274 (L): C 173.635 173.635 174.382 -0.747 RESID 274 (L): CA 53.384 53.384 52.199 1.185 RESID 274 (L): CB 42.149 42.149 43.023 -0.875 RESID 274 (L): H 8.050 8.050 7.438 0.612 RESID 275 (P): CA 63.566 63.566 64.063 -0.497 RESID 276 (K): N 117.423 117.423 112.384 5.039 RESID 276 (K): HA 4.263 4.263 4.431 -0.168 RESID 276 (K): CA 56.564 56.564 57.397 -0.833 RESID 276 (K): H 8.326 8.326 7.563 0.763 RESID 277 (V): N 118.112 118.112 120.710 -2.598 RESID 277 (V): HA 3.918 3.918 3.709 0.209 RESID 277 (V): CA 63.931 63.931 66.930 -2.999 RESID 277 (V): CB 32.102 32.102 31.672 0.430 RESID 277 (V): H 7.885 7.885 8.154 -0.269 RESID 278 (S): N 117.266 117.266 113.252 4.014 RESID 278 (S): HA 4.420 4.420 4.347 0.073 RESID 278 (S): CA 58.903 58.903 60.682 -1.779 RESID 278 (S): CB 64.078 64.078 62.963 1.115 RESID 278 (S): H 8.318 8.318 8.313 0.005 RESID 279 (Y): N 118.921 118.921 123.040 -4.119 RESID 279 (Y): HA 3.959 3.959 4.190 -0.231 RESID 279 (Y): CA 58.518 58.518 61.576 -3.058 RESID 279 (Y): H 8.199 8.199 8.184 0.015 RESID 280 (V): N 116.581 116.581 117.900 -1.319 RESID 280 (V): HA 3.965 3.965 3.600 0.365 RESID 280 (V): CA 63.184 63.184 65.960 -2.776 RESID 280 (V): H 7.809 7.809 8.166 -0.357 RESID 281 (K): N 119.781 119.781 119.561 0.220 RESID 281 (K): HA 4.312 4.312 4.066 0.246 RESID 281 (K): CA 57.374 57.374 59.189 -1.815 RESID 281 (K): CB 32.374 32.374 32.457 -0.083 RESID 281 (K): H 7.798 7.798 7.532 0.266 RESID 282 (A): N 121.141 121.141 121.332 -0.191 RESID 282 (A): HA 4.385 4.385 4.251 0.134 RESID 282 (A): C 174.646 174.646 179.305 -4.659 RESID 282 (A): CA 55.361 55.361 54.681 0.680 RESID 282 (A): CB 19.618 19.618 18.558 1.060 RESID 282 (A): H 7.768 7.768 7.681 0.087 RESID 283 (I): N 120.094 120.094 118.587 1.507 RESID 283 (I): HA 4.027 4.027 3.745 0.282 RESID 283 (I): CA 62.476 62.476 65.017 -2.541 RESID 283 (I): CB 39.350 39.350 37.819 1.531 RESID 283 (I): H 8.121 8.121 7.427 0.694 RESID 284 (D): N 118.609 118.609 119.744 -1.135 RESID 284 (D): CA 53.754 53.754 56.702 -2.948 RESID 284 (D): CB 39.408 39.408 40.987 -1.579 RESID 284 (D): H 8.241 8.241 7.692 0.549 RESID 285 (I): N 120.285 120.285 118.647 1.638 RESID 285 (I): HA 4.007 4.007 4.173 -0.166 RESID 285 (I): CA 65.812 65.812 62.566 3.246 RESID 285 (I): CB 39.341 39.341 39.118 0.223 RESID 285 (I): H 8.339 8.339 7.309 1.030 RESID 286 (W): N 120.674 120.674 122.461 -1.787 RESID 286 (W): HA 4.647 4.647 4.449 0.198 RESID 286 (W): CB 29.407 29.407 30.151 -0.744 RESID 286 (W): H 8.332 8.332 8.213 0.119 RESID 287 (L): N 119.045 119.045 119.115 -0.070 RESID 287 (L): HA 4.033 4.033 4.296 -0.263 RESID 287 (L): H 8.306 8.306 7.765 0.541 RESID 288 (A): N 120.759 120.759 121.395 -0.636 RESID 288 (A): CA 54.020 54.020 53.298 0.722 RESID 288 (A): CB 19.285 19.285 19.581 -0.296 RESID 288 (A): H 7.706 7.706 7.637 0.069 RESID 289 (V): N 117.730 117.730 120.986 -3.256 RESID 289 (V): H 7.653 7.653 7.846 -0.193 RESID 290 (C): N 118.044 118.044 118.073 -0.029 RESID 290 (C): HA 4.496 4.496 4.127 0.369 RESID 290 (C): H 8.364 8.364 7.726 0.638 RESID 291 (L): N 120.187 120.187 122.420 -2.233 RESID 291 (L): HA 4.276 4.276 4.207 0.069 RESID 291 (L): H 8.001 8.001 7.471 0.530 RESID 292 (L): N 120.869 120.869 119.965 0.904 RESID 292 (L): HA 4.292 4.292 4.013 0.279 RESID 292 (L): CA 55.981 55.981 58.359 -2.378 RESID 292 (L): CB 39.198 39.198 41.969 -2.771 RESID 292 (L): H 8.148 8.148 8.069 0.079 RESID 293 (F): N 119.694 119.694 118.791 0.903 RESID 293 (F): HA 4.442 4.442 4.288 0.154 RESID 293 (F): CB 39.154 39.154 39.543 -0.389 RESID 293 (F): H 8.302 8.302 8.185 0.117 RESID 294 (V): N 116.903 116.903 118.723 -1.820 RESID 294 (V): H 7.644 7.644 7.504 0.140 RESID 295 (F): N 117.210 117.210 121.830 -4.620 RESID 295 (F): HA 3.210 3.210 4.236 -1.026 RESID 295 (F): CA 55.332 55.332 61.453 -6.121 RESID 295 (F): CB 35.932 35.932 39.464 -3.532 RESID 295 (F): H 8.197 8.197 7.854 0.343 RESID 296 (S): N 115.617 115.617 114.504 1.113 RESID 296 (S): CA 58.263 58.263 61.118 -2.855 RESID 296 (S): CB 64.048 64.048 63.065 0.983 RESID 296 (S): H 8.405 8.405 7.926 0.479 RESID 297 (A): N 122.102 122.102 122.620 -0.518 RESID 297 (A): HA 3.996 3.996 3.918 0.078 RESID 297 (A): CA 54.614 54.614 53.965 0.649 RESID 297 (A): CB 16.580 16.580 17.868 -1.288 RESID 297 (A): H 8.279 8.279 7.351 0.928 RESID 298 (L): N 120.966 120.966 119.675 1.291 RESID 298 (L): HA 4.202 4.202 4.078 0.124 RESID 298 (L): CA 54.066 54.066 57.355 -3.289 RESID 298 (L): CB 41.582 41.582 42.156 -0.573 RESID 298 (L): H 7.851 7.851 7.217 0.634 RESID 299 (L): N 119.105 119.105 118.641 0.464 RESID 299 (L): HA 4.029 4.029 3.776 0.253 RESID 299 (L): H 8.176 8.176 7.420 0.756 RESID 300 (E): N 118.513 118.513 119.599 -1.086 RESID 300 (E): HA 4.233 4.233 4.178 0.055 RESID 300 (E): CA 57.204 57.204 58.901 -1.697 RESID 300 (E): CB 28.883 28.883 29.625 -0.742 RESID 300 (E): H 7.992 7.992 7.689 0.303 RESID 301 (Y): N 119.370 119.370 118.632 0.738 RESID 301 (Y): HA 4.313 4.313 4.386 -0.073 RESID 301 (Y): CA 57.987 57.987 60.063 -2.076 RESID 301 (Y): H 8.105 8.105 7.815 0.290 RESID 302 (A): N 122.939 122.939 120.086 2.853 RESID 302 (A): HA 4.241 4.241 4.358 -0.117 RESID 302 (A): CA 53.358 53.358 52.999 0.359 RESID 302 (A): CB 19.058 19.058 18.568 0.490 RESID 302 (A): H 8.069 8.069 7.515 0.554 RESID 303 (A): N 121.785 121.785 122.580 -0.795 RESID 303 (A): HA 4.340 4.340 4.000 0.340 RESID 303 (A): CA 55.572 55.572 54.794 0.778 RESID 303 (A): CB 19.446 19.446 18.114 1.332 RESID 303 (A): H 7.977 7.977 7.228 0.749 RESID 304 (V): N 117.994 117.994 116.880 1.114 RESID 304 (V): HA 4.207 4.207 3.595 0.612 RESID 304 (V): H 7.889 7.889 7.422 0.467 RESID 305 (N): N 119.445 119.445 115.778 3.667 RESID 305 (N): HA 4.236 4.236 4.662 -0.426 RESID 305 (N): CA 53.620 53.620 55.305 -1.685 RESID 305 (N): CB 39.530 39.530 38.827 0.703 RESID 305 (N): H 8.232 8.232 8.315 -0.083 RESID 306 (F): N 120.025 120.025 119.083 0.942 RESID 306 (F): HA 4.161 4.161 4.461 -0.300 RESID 306 (F): CA 56.316 56.316 58.563 -2.247 RESID 306 (F): CB 38.932 38.932 38.983 -0.050 RESID 306 (F): H 8.081 8.081 7.906 0.175 RESID 307 (V): N 117.925 117.925 120.922 -2.997 RESID 307 (V): HA 4.257 4.257 3.556 0.701 RESID 307 (V): CA 64.458 64.458 66.997 -2.539 RESID 307 (V): CB 32.181 32.181 31.494 0.687 RESID 307 (V): H 7.919 7.919 7.389 0.530 RESID 308 (S): N 117.306 117.306 112.772 4.534 RESID 308 (S): HA 4.339 4.339 4.230 0.109 RESID 308 (S): CA 58.727 58.727 60.322 -1.595 RESID 308 (S): CB 63.974 63.974 62.739 1.235 RESID 308 (S): H 7.811 7.811 8.274 -0.463 RESID 309 (R): N 122.708 122.708 119.646 3.062 RESID 309 (R): CA 55.923 55.923 56.409 -0.486 RESID 309 (R): CB 31.028 31.028 30.174 0.854 RESID 309 (R): H 8.189 8.189 7.180 1.009 RESID 310 (Q): N 120.667 120.667 116.098 4.569 RESID 310 (Q): CA 55.880 55.880 56.608 -0.729 RESID 310 (Q): CB 29.072 29.072 26.930 2.142 RESID 310 (Q): H 8.318 8.318 7.718 0.600 RESID 311 (R): N 120.231 120.231 117.387 2.844 RESID 311 (R): HA 3.946 3.946 4.089 -0.143 RESID 311 (R): CA 56.860 56.860 57.911 -1.051 RESID 311 (R): CB 32.963 32.963 30.753 2.210 RESID 311 (R): H 7.964 7.964 7.572 0.392 RESID 312 (E): N 121.301 121.301 117.364 3.937 RESID 312 (E): HA 4.660 4.660 4.515 0.145 RESID 312 (E): CA 58.039 58.039 55.433 2.606 RESID 312 (E): H 8.657 8.657 7.626 1.031 RESID 313 (F): N 118.725 118.725 118.334 0.391 RESID 313 (F): HA 4.224 4.224 4.663 -0.439 RESID 313 (F): CA 48.728 48.728 57.746 -9.018 RESID 313 (F): CB 39.520 39.520 40.023 -0.503 RESID 313 (F): H 8.010 8.010 8.388 -0.378 RESID 314 (G): N 108.851 108.851 108.681 0.170 RESID 314 (G): C 176.045 176.045 174.957 1.088 RESID 314 (G): CA 45.769 45.769 45.268 0.501 RESID 314 (G): H 8.105 8.105 7.735 0.370 RESID 315 (G): N 108.397 108.397 108.868 -0.471 RESID 315 (G): CA 46.201 46.201 44.926 1.275 RESID 315 (G): H 8.427 8.427 8.516 -0.089 RESID 316 (G): N 108.034 108.034 108.610 -0.576 RESID 316 (G): CA 45.878 45.878 44.757 1.121 RESID 316 (G): H 8.163 8.163 7.936 0.227 RESID 317 (G): N 109.266 109.266 110.052 -0.786 RESID 317 (G): CA 46.344 46.344 44.244 2.100 RESID 317 (G): H 8.483 8.483 8.128 0.355 N HA C CA CB H RESID 217 (E): 3.312 ----- -5.271 -0.362 -1.230 1.011 RESID 218 (R): -0.418 0.075 ----- -1.328 3.085 -0.471 RESID 219 (Q): 3.396 -0.339 ----- 0.618 0.578 -0.197 RESID 220 (L): -3.136 -0.185 1.055 0.704 -0.369 0.313 RESID 221 (G): 1.361 ----- ----- -1.480 ----- -0.262 RESID 222 (Y): -1.659 0.414 ----- -4.445 1.428 -0.226 RESID 223 (Y): 0.018 0.237 ----- -4.087 0.334 0.274 RESID 224 (L): -2.634 0.306 ----- -0.622 ----- 0.061 RESID 225 (I): -1.911 0.858 ----- -3.420 1.709 0.215 RESID 226 (Q): 5.335 0.200 ----- -2.604 0.437 0.868 RESID 227 (L): 1.612 ----- ----- 1.930 -0.122 0.507 RESID 228 (Y): -3.104 -0.280 ----- 2.096 0.882 0.409 RESID 229 (I): -1.502 -0.009 ----- ----- ----- 0.345 RESID 230 (P): ----- ----- ----- -2.367 5.332 ----- RESID 231 (S): 1.047 0.398 -1.647 -2.495 1.089 0.803 RESID 232 (L): -1.275 0.288 ----- -0.600 ----- 0.037 RESID 233 (L): 1.017 0.159 ----- ----- ----- 0.202 RESID 234 (I): 1.585 ----- ----- -1.049 0.967 -0.159 RESID 235 (V): -1.442 0.381 ----- -3.088 0.369 0.475 RESID 236 (I): -2.319 0.341 -0.507 -2.357 1.036 0.525 RESID 237 (L): 1.310 0.250 ----- -0.069 -2.150 0.503 RESID 238 (S): 0.448 0.143 ----- -3.318 1.290 0.539 RESID 239 (W): -2.565 -0.323 ----- -2.350 -1.187 0.876 RESID 240 (I): 1.371 ----- ----- -1.893 ----- 0.531 RESID 241 (S): 1.489 -0.759 ----- -1.564 -0.432 -0.190 RESID 242 (F): -4.597 0.099 ----- -3.461 0.555 -0.028 RESID 243 (W): -0.250 -0.272 ----- -1.461 0.628 -0.100 RESID 244 (I): 2.515 0.861 ----- 0.041 -0.799 0.977 RESID 245 (N): -0.683 0.113 ----- -1.332 0.851 0.015 RESID 246 (L): 0.204 0.849 ----- -1.055 1.641 0.704 RESID 247 (D): 4.253 ----- ----- 0.373 -3.137 0.644 RESID 248 (A): -2.763 0.010 ----- 0.107 -0.448 0.363 RESID 249 (A): 3.499 -0.420 ----- 2.416 0.051 0.421 RESID 250 (P): ----- ----- ----- -1.575 ----- ----- RESID 251 (A): -1.486 0.099 ----- -0.406 0.979 -0.138 RESID 252 (R): 1.244 0.150 ----- -2.524 9.037 0.491 RESID 253 (V): 0.210 ----- ----- -2.017 0.219 0.306 RESID 254 (G): -0.861 ----- ----- -0.617 ----- -0.186 RESID 255 (L): -0.020 0.107 ----- 0.150 0.516 0.359 RESID 256 (G): 1.626 ----- ----- -1.111 ----- 0.638 RESID 257 (I): -0.185 0.715 ----- 3.102 3.650 0.357 RESID 258 (T): -1.902 0.487 ----- -0.348 2.966 0.701 RESID 259 (T): 0.477 0.063 ----- ----- 1.767 0.492 RESID 260 (V): -3.587 0.123 ----- -0.161 0.276 0.494 RESID 261 (L): 2.629 -0.199 ----- -0.982 -2.450 0.769 RESID 262 (T): 0.162 0.472 ----- -4.542 0.801 0.518 RESID 263 (L): 1.286 -0.475 ----- -0.225 0.127 0.419 RESID 264 (T): -6.779 -0.106 2.412 -2.524 0.014 0.239 RESID 265 (T): -5.235 0.303 0.375 -3.386 1.078 0.105 RESID 266 (Q): 1.550 0.125 -2.010 -1.645 0.441 0.346 RESID 267 (S): 0.299 0.183 0.599 -1.114 0.581 0.513 RESID 268 (S): 1.122 -0.388 0.162 0.700 -0.190 0.438 RESID 269 (G): 1.858 ----- -0.025 0.006 ----- 0.841 RESID 270 (S): -1.264 0.307 -0.314 -1.771 0.493 -0.231 RESID 271 (R): 6.512 0.413 -1.172 -0.831 2.047 -0.374 RESID 272 (A): 4.957 0.195 -1.463 -0.604 0.795 -0.100 RESID 273 (S): 2.684 -0.283 3.844 -0.933 0.323 -0.471 RESID 274 (L): 6.815 -0.414 -0.747 1.185 -0.875 0.612 RESID 275 (P): ----- ----- ----- -0.497 ----- ----- RESID 276 (K): 5.039 -0.168 ----- -0.833 ----- 0.763 RESID 277 (V): -2.598 0.209 ----- -2.999 0.430 -0.269 RESID 278 (S): 4.014 0.073 ----- -1.779 1.115 0.005 RESID 279 (Y): -4.119 -0.231 ----- -3.058 ----- 0.015 RESID 280 (V): -1.319 0.365 ----- -2.776 ----- -0.357 RESID 281 (K): 0.220 0.246 ----- -1.815 -0.083 0.266 RESID 282 (A): -0.191 0.134 -4.659 0.680 1.060 0.087 RESID 283 (I): 1.507 0.282 ----- -2.541 1.531 0.694 RESID 284 (D): -1.135 ----- ----- -2.948 -1.579 0.549 RESID 285 (I): 1.638 -0.166 ----- 3.246 0.223 1.030 RESID 286 (W): -1.787 0.198 ----- ----- -0.744 0.119 RESID 287 (L): -0.070 -0.263 ----- ----- ----- 0.541 RESID 288 (A): -0.636 ----- ----- 0.722 -0.296 0.069 RESID 289 (V): -3.256 ----- ----- ----- ----- -0.193 RESID 290 (C): -0.029 0.369 ----- ----- ----- 0.638 RESID 291 (L): -2.233 0.069 ----- ----- ----- 0.530 RESID 292 (L): 0.904 0.279 ----- -2.378 -2.771 0.079 RESID 293 (F): 0.903 0.154 ----- ----- -0.389 0.117 RESID 294 (V): -1.820 ----- ----- ----- ----- 0.140 RESID 295 (F): -4.620 -1.026 ----- -6.121 -3.532 0.343 RESID 296 (S): 1.113 ----- ----- -2.855 0.983 0.479 RESID 297 (A): -0.518 0.078 ----- 0.649 -1.288 0.928 RESID 298 (L): 1.291 0.124 ----- -3.289 -0.573 0.634 RESID 299 (L): 0.464 0.253 ----- ----- ----- 0.756 RESID 300 (E): -1.086 0.055 ----- -1.697 -0.742 0.303 RESID 301 (Y): 0.738 -0.073 ----- -2.076 ----- 0.290 RESID 302 (A): 2.853 -0.117 ----- 0.359 0.490 0.554 RESID 303 (A): -0.795 0.340 ----- 0.778 1.332 0.749 RESID 304 (V): 1.114 0.612 ----- ----- ----- 0.467 RESID 305 (N): 3.667 -0.426 ----- -1.685 0.703 -0.083 RESID 306 (F): 0.942 -0.300 ----- -2.247 -0.050 0.175 RESID 307 (V): -2.997 0.701 ----- -2.539 0.687 0.530 RESID 308 (S): 4.534 0.109 ----- -1.595 1.235 -0.463 RESID 309 (R): 3.062 ----- ----- -0.486 0.854 1.009 RESID 310 (Q): 4.569 ----- ----- -0.729 2.142 0.600 RESID 311 (R): 2.844 -0.143 ----- -1.051 2.210 0.392 RESID 312 (E): 3.937 0.145 ----- 2.606 ----- 1.031 RESID 313 (F): 0.391 -0.439 ----- -9.018 -0.503 -0.378 RESID 314 (G): 0.170 ----- 1.088 0.501 ----- 0.370 RESID 315 (G): -0.471 ----- ----- 1.275 ----- -0.089 RESID 316 (G): -0.576 ----- ----- 1.121 ----- 0.227 RESID 317 (G): -0.786 ----- ----- 2.100 ----- 0.355 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 99 Average Difference: -0.284 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 94 Average Difference: -0.080 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 2.224 ppm Count: 17 Average Difference: 0.487 +/- 2.237 ppm DATA CS_STAT_INFO CA RMS: 2.268 ppm Count: 90 Average Difference: 1.141 +/- 1.971 ppm DATA CS_STAT_INFO CB RMS: 1.815 ppm Count: 75 Average Difference: -0.531 +/- 1.747 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 99 Average Difference: -0.316 +/- 0.379 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 116.511 3.732 RESID 216 (L): HA 3.923 3.923 4.809 -0.886 RESID 216 (L): CA 55.258 55.258 54.521 0.737 RESID 216 (L): CB 42.751 42.751 42.122 0.629 RESID 216 (L): H 8.374 8.374 7.719 0.655 RESID 217 (E): N 123.161 123.161 121.020 2.141 RESID 217 (E): C 173.165 173.165 177.828 -4.663 RESID 217 (E): CA 57.383 57.383 59.011 -1.628 RESID 217 (E): CB 29.126 29.126 29.076 0.050 RESID 217 (E): H 8.803 8.803 8.872 -0.069 RESID 218 (R): N 118.419 118.419 115.962 2.457 RESID 218 (R): HA 4.291 4.291 4.341 -0.050 RESID 218 (R): CA 55.929 55.929 56.688 -0.759 RESID 218 (R): CB 32.620 32.620 29.438 3.182 RESID 218 (R): H 8.145 8.145 8.467 -0.322 RESID 219 (Q): N 118.780 118.780 117.314 1.466 RESID 219 (Q): HA 4.151 4.151 4.413 -0.262 RESID 219 (Q): CA 56.285 56.285 56.225 0.060 RESID 219 (Q): CB 28.855 28.855 29.286 -0.431 RESID 219 (Q): H 7.933 7.933 7.883 0.050 RESID 220 (L): N 117.836 117.836 120.727 -2.891 RESID 220 (L): HA 4.197 4.197 4.464 -0.267 RESID 220 (L): C 179.480 179.480 178.451 1.029 RESID 220 (L): CA 57.022 57.022 55.706 1.316 RESID 220 (L): CB 42.191 42.191 42.527 -0.336 RESID 220 (L): H 7.679 7.679 7.620 0.059 RESID 221 (G): N 109.373 109.373 108.019 1.354 RESID 221 (G): CA 45.891 45.891 47.458 -1.567 RESID 221 (G): H 8.238 8.238 8.431 -0.193 RESID 222 (Y): N 120.085 120.085 122.113 -2.028 RESID 222 (Y): HA 4.620 4.620 4.238 0.382 RESID 222 (Y): CA 56.143 56.143 59.852 -3.709 RESID 222 (Y): CB 40.049 40.049 38.513 1.536 RESID 222 (Y): H 8.044 8.044 7.757 0.287 RESID 223 (Y): N 119.228 119.228 120.323 -1.095 RESID 223 (Y): HA 4.546 4.546 4.231 0.315 RESID 223 (Y): CA 56.038 56.038 59.464 -3.425 RESID 223 (Y): CB 38.632 38.632 38.733 -0.101 RESID 223 (Y): H 8.289 8.289 8.162 0.127 RESID 224 (L): N 117.438 117.438 120.302 -2.864 RESID 224 (L): HA 4.149 4.149 3.980 0.169 RESID 224 (L): CA 56.911 56.911 57.437 -0.526 RESID 224 (L): H 7.549 7.549 7.358 0.191 RESID 225 (I): N 118.348 118.348 120.362 -2.014 RESID 225 (I): HA 4.285 4.285 3.499 0.786 RESID 225 (I): CA 62.342 62.342 65.556 -3.214 RESID 225 (I): CB 39.470 39.470 37.652 1.818 RESID 225 (I): H 8.042 8.042 7.647 0.395 RESID 226 (Q): N 123.870 123.870 118.053 5.817 RESID 226 (Q): HA 4.250 4.250 3.974 0.276 RESID 226 (Q): CA 55.817 55.817 58.470 -2.653 RESID 226 (Q): CB 29.373 29.373 28.588 0.784 RESID 226 (Q): H 8.251 8.251 7.368 0.883 RESID 227 (L): N 121.283 121.283 119.511 1.772 RESID 227 (L): CA 58.371 58.371 56.196 2.175 RESID 227 (L): CB 41.960 41.960 41.952 0.008 RESID 227 (L): H 7.984 7.984 7.343 0.641 RESID 228 (Y): N 116.139 116.139 119.437 -3.298 RESID 228 (Y): HA 4.084 4.084 4.070 0.014 RESID 228 (Y): CA 60.877 60.877 60.523 0.354 RESID 228 (Y): CB 38.764 38.764 37.956 0.808 RESID 228 (Y): H 8.030 8.030 7.584 0.446 RESID 229 (I): N 118.591 118.591 120.307 -1.716 RESID 229 (I): HA 3.863 3.863 3.811 0.052 RESID 229 (I): H 8.001 8.001 7.690 0.311 RESID 230 (P): CA 63.656 63.656 65.980 -2.324 RESID 230 (P): CB 36.362 36.362 30.873 5.489 RESID 231 (S): N 115.673 115.673 114.532 1.141 RESID 231 (S): HA 4.510 4.510 4.117 0.393 RESID 231 (S): C 174.979 174.979 176.531 -1.552 RESID 231 (S): CA 58.951 58.951 61.030 -2.079 RESID 231 (S): CB 63.832 63.832 62.841 0.991 RESID 231 (S): H 8.375 8.375 7.542 0.833 RESID 232 (L): N 120.503 120.503 123.002 -2.499 RESID 232 (L): HA 4.341 4.341 4.016 0.325 RESID 232 (L): CA 56.563 56.563 57.433 -0.870 RESID 232 (L): H 8.006 8.006 8.043 -0.037 RESID 233 (L): N 122.005 122.005 120.840 1.165 RESID 233 (L): HA 4.252 4.252 3.887 0.365 RESID 233 (L): H 7.952 7.952 7.626 0.326 RESID 234 (I): N 120.294 120.294 118.136 2.158 RESID 234 (I): CA 63.411 63.411 65.100 -1.689 RESID 234 (I): CB 39.027 39.027 37.761 1.266 RESID 234 (I): H 7.754 7.754 7.756 -0.002 RESID 235 (V): N 118.367 118.367 119.928 -1.561 RESID 235 (V): HA 3.963 3.963 3.605 0.358 RESID 235 (V): CA 63.399 63.399 66.512 -3.113 RESID 235 (V): CB 32.095 32.095 31.651 0.444 RESID 235 (V): H 7.683 7.683 7.180 0.503 RESID 236 (I): N 117.354 117.354 119.555 -2.201 RESID 236 (I): HA 4.094 4.094 3.702 0.392 RESID 236 (I): C 177.696 177.696 177.958 -0.262 RESID 236 (I): CA 62.908 62.908 65.479 -2.571 RESID 236 (I): CB 38.860 38.860 37.975 0.885 RESID 236 (I): H 7.814 7.814 7.280 0.534 RESID 237 (L): N 120.129 120.129 117.388 2.741 RESID 237 (L): HA 4.251 4.251 4.045 0.206 RESID 237 (L): CA 57.993 57.993 56.855 1.138 RESID 237 (L): CB 39.423 39.423 41.172 -1.749 RESID 237 (L): H 8.360 8.360 7.855 0.505 RESID 238 (S): N 115.737 115.737 114.957 0.780 RESID 238 (S): HA 4.279 4.279 4.264 0.015 RESID 238 (S): CA 58.655 58.655 62.394 -3.739 RESID 238 (S): CB 64.044 64.044 63.215 0.829 RESID 238 (S): H 8.142 8.142 7.985 0.157 RESID 239 (W): N 118.826 118.826 123.349 -4.523 RESID 239 (W): HA 4.167 4.167 4.570 -0.403 RESID 239 (W): CA 57.868 57.868 59.650 -1.782 RESID 239 (W): CB 28.689 28.689 29.200 -0.511 RESID 239 (W): H 8.465 8.465 7.626 0.839 RESID 240 (I): N 118.365 118.365 118.764 -0.399 RESID 240 (I): CA 62.055 62.055 64.008 -1.953 RESID 240 (I): H 8.257 8.257 7.730 0.527 RESID 241 (S): N 116.826 116.826 115.222 1.604 RESID 241 (S): HA 4.054 4.054 4.739 -0.685 RESID 241 (S): CA 58.995 58.995 60.783 -1.788 RESID 241 (S): CB 64.081 64.081 64.163 -0.082 RESID 241 (S): H 8.153 8.153 7.838 0.315 RESID 242 (F): N 120.150 120.150 124.579 -4.429 RESID 242 (F): HA 4.401 4.401 4.379 0.022 RESID 242 (F): CA 56.617 56.617 60.043 -3.426 RESID 242 (F): CB 39.561 39.561 39.490 0.071 RESID 242 (F): H 8.232 8.232 8.210 0.022 RESID 243 (W): N 118.748 118.748 118.018 0.730 RESID 243 (W): HA 4.216 4.216 4.392 -0.176 RESID 243 (W): CA 58.283 58.283 59.258 -0.975 RESID 243 (W): CB 28.817 28.817 27.943 0.874 RESID 243 (W): H 8.047 8.047 8.010 0.037 RESID 244 (I): N 120.549 120.549 118.758 1.791 RESID 244 (I): HA 4.660 4.660 3.638 1.022 RESID 244 (I): CA 60.804 60.804 60.815 -0.011 RESID 244 (I): CB 38.530 38.530 39.057 -0.527 RESID 244 (I): H 8.237 8.237 7.246 0.991 RESID 245 (N): N 118.750 118.750 119.349 -0.599 RESID 245 (N): HA 4.633 4.633 4.456 0.177 RESID 245 (N): CA 53.779 53.779 55.454 -1.675 RESID 245 (N): CB 38.899 38.899 38.321 0.578 RESID 245 (N): H 8.143 8.143 7.687 0.456 RESID 246 (L): N 119.950 119.950 119.505 0.445 RESID 246 (L): HA 4.092 4.092 3.200 0.892 RESID 246 (L): CA 55.999 55.999 56.957 -0.958 RESID 246 (L): CB 43.200 43.200 41.704 1.496 RESID 246 (L): H 8.134 8.134 7.493 0.641 RESID 247 (D): N 117.584 117.584 114.281 3.303 RESID 247 (D): CA 55.299 55.299 55.008 0.291 RESID 247 (D): CB 38.271 38.271 41.725 -3.454 RESID 247 (D): H 8.102 8.102 7.340 0.762 RESID 248 (A): N 121.083 121.083 122.570 -1.487 RESID 248 (A): HA 4.063 4.063 4.072 -0.009 RESID 248 (A): CA 54.203 54.203 54.104 0.099 RESID 248 (A): CB 18.730 18.730 19.296 -0.566 RESID 248 (A): H 8.058 8.058 7.569 0.489 RESID 249 (A): N 120.786 120.786 117.411 3.375 RESID 249 (A): HA 4.219 4.219 4.653 -0.434 RESID 249 (A): CA 53.359 53.359 50.895 2.464 RESID 249 (A): CB 19.179 19.179 19.149 0.030 RESID 249 (A): H 7.819 7.819 7.399 0.420 RESID 250 (P): CA 63.103 63.103 64.341 -1.238 RESID 251 (A): N 121.017 121.017 121.640 -0.623 RESID 251 (A): HA 4.194 4.194 4.179 0.015 RESID 251 (A): CA 54.327 54.327 54.891 -0.564 RESID 251 (A): CB 19.300 19.300 18.259 1.041 RESID 251 (A): H 8.053 8.053 8.380 -0.327 RESID 252 (R): N 119.180 119.180 118.504 0.676 RESID 252 (R): HA 4.289 4.289 4.130 0.159 RESID 252 (R): CA 56.507 56.507 58.937 -2.430 RESID 252 (R): CB 39.423 39.423 30.389 9.034 RESID 252 (R): H 8.102 8.102 7.607 0.495 RESID 253 (V): N 118.180 118.180 117.479 0.701 RESID 253 (V): CA 63.356 63.356 65.107 -1.751 RESID 253 (V): CB 31.977 31.977 32.161 -0.184 RESID 253 (V): H 7.680 7.680 7.775 -0.095 RESID 254 (G): N 107.662 107.662 108.292 -0.630 RESID 254 (G): CA 46.533 46.533 47.184 -0.651 RESID 254 (G): H 8.310 8.310 8.365 -0.055 RESID 255 (L): N 121.288 121.288 121.795 -0.507 RESID 255 (L): HA 4.370 4.370 4.224 0.146 RESID 255 (L): CA 57.285 57.285 56.795 0.490 RESID 255 (L): CB 42.635 42.635 42.093 0.542 RESID 255 (L): H 7.951 7.951 7.508 0.443 RESID 256 (G): N 109.115 109.115 107.561 1.554 RESID 256 (G): CA 45.803 45.803 47.111 -1.308 RESID 256 (G): H 8.252 8.252 7.653 0.599 RESID 257 (I): N 120.637 120.637 121.082 -0.445 RESID 257 (I): HA 4.660 4.660 3.983 0.677 RESID 257 (I): CA 65.238 65.238 63.338 1.900 RESID 257 (I): CB 41.815 41.815 37.186 4.629 RESID 257 (I): H 8.227 8.227 8.077 0.150 RESID 258 (T): N 113.902 113.902 115.814 -1.912 RESID 258 (T): HA 4.664 4.664 4.245 0.419 RESID 258 (T): CA 66.103 66.103 66.040 0.063 RESID 258 (T): CB 71.769 71.769 68.566 3.203 RESID 258 (T): H 8.256 8.256 7.549 0.707 RESID 259 (T): N 118.720 118.720 118.785 -0.065 RESID 259 (T): HA 4.254 4.254 4.158 0.096 RESID 259 (T): CB 70.305 70.305 68.806 1.499 RESID 259 (T): H 8.073 8.073 7.666 0.407 RESID 260 (V): N 117.858 117.858 121.826 -3.968 RESID 260 (V): HA 3.985 3.985 3.809 0.176 RESID 260 (V): CA 64.241 64.241 65.387 -1.146 RESID 260 (V): CB 32.207 32.207 31.636 0.571 RESID 260 (V): H 7.902 7.902 7.456 0.446 RESID 261 (L): N 120.433 120.433 118.322 2.111 RESID 261 (L): HA 3.947 3.947 4.196 -0.249 RESID 261 (L): CA 55.959 55.959 57.115 -1.156 RESID 261 (L): CB 39.500 39.500 41.982 -2.482 RESID 261 (L): H 8.307 8.307 7.531 0.776 RESID 262 (T): N 115.717 115.717 115.714 0.003 RESID 262 (T): HA 4.705 4.705 4.231 0.474 RESID 262 (T): CA 61.896 61.896 66.240 -4.344 RESID 262 (T): CB 69.819 69.819 69.013 0.806 RESID 262 (T): H 8.175 8.175 7.630 0.545 RESID 263 (L): N 121.864 121.864 121.564 0.300 RESID 263 (L): HA 3.970 3.970 4.236 -0.266 RESID 263 (L): CA 57.388 57.388 57.456 -0.068 RESID 263 (L): CB 41.854 41.854 41.877 -0.023 RESID 263 (L): H 7.925 7.925 7.802 0.123 RESID 264 (T): N 109.105 109.105 114.238 -5.133 RESID 264 (T): HA 4.193 4.193 4.242 -0.049 RESID 264 (T): C 178.684 178.684 176.132 2.552 RESID 264 (T): CA 64.380 64.380 65.849 -1.469 RESID 264 (T): CB 68.879 68.879 68.960 -0.081 RESID 264 (T): H 7.919 7.919 7.643 0.276 RESID 265 (T): N 112.907 112.907 116.827 -3.920 RESID 265 (T): HA 4.366 4.366 4.047 0.319 RESID 265 (T): C 175.959 175.959 175.046 0.913 RESID 265 (T): CA 63.362 63.362 65.447 -2.085 RESID 265 (T): CB 69.856 69.856 68.872 0.984 RESID 265 (T): H 7.782 7.782 7.610 0.172 RESID 266 (Q): N 120.675 120.675 118.480 2.195 RESID 266 (Q): HA 4.383 4.383 4.289 0.094 RESID 266 (Q): C 175.667 175.667 178.220 -2.553 RESID 266 (Q): CA 56.451 56.451 57.743 -1.292 RESID 266 (Q): CB 29.312 29.312 29.187 0.125 RESID 266 (Q): H 8.018 8.018 7.603 0.415 RESID 267 (S): N 115.321 115.321 115.574 -0.253 RESID 267 (S): HA 4.649 4.649 4.355 0.294 RESID 267 (S): C 176.659 176.659 175.145 1.514 RESID 267 (S): CA 59.069 59.069 60.780 -1.711 RESID 267 (S): CB 63.864 63.864 63.181 0.683 RESID 267 (S): H 8.063 8.063 7.696 0.367 RESID 268 (S): N 116.990 116.990 115.091 1.899 RESID 268 (S): HA 4.446 4.446 4.803 -0.357 RESID 268 (S): C 175.005 175.005 174.330 0.675 RESID 268 (S): CA 58.974 58.974 57.515 1.459 RESID 268 (S): CB 63.923 63.923 64.294 -0.371 RESID 268 (S): H 8.205 8.205 7.568 0.637 RESID 269 (G): N 110.471 110.471 109.043 1.428 RESID 269 (G): C 175.374 175.374 175.331 0.043 RESID 269 (G): CA 45.788 45.788 46.017 -0.229 RESID 269 (G): H 8.371 8.371 7.871 0.500 RESID 270 (S): N 115.418 115.418 116.874 -1.456 RESID 270 (S): HA 4.478 4.478 4.163 0.315 RESID 270 (S): C 174.433 174.433 174.686 -0.253 RESID 270 (S): CA 58.744 58.744 60.470 -1.726 RESID 270 (S): CB 63.977 63.977 63.465 0.513 RESID 270 (S): H 8.065 8.065 8.277 -0.212 RESID 271 (R): N 121.822 121.822 116.486 5.336 RESID 271 (R): HA 4.328 4.328 4.063 0.265 RESID 271 (R): C 174.588 174.588 175.430 -0.842 RESID 271 (R): CA 56.370 56.370 56.948 -0.578 RESID 271 (R): CB 30.795 30.795 28.849 1.946 RESID 271 (R): H 8.225 8.225 8.296 -0.071 RESID 272 (A): N 123.488 123.488 118.691 4.797 RESID 272 (A): HA 4.340 4.340 4.227 0.113 RESID 272 (A): C 175.948 175.948 177.737 -1.789 RESID 272 (A): CA 52.559 52.559 53.559 -1.000 RESID 272 (A): CB 19.420 19.420 19.065 0.355 RESID 272 (A): H 8.088 8.088 7.585 0.503 RESID 273 (S): N 113.942 113.942 112.143 1.799 RESID 273 (S): HA 4.348 4.348 4.516 -0.168 RESID 273 (S): C 176.784 176.784 173.464 3.320 RESID 273 (S): CA 57.889 57.889 57.981 -0.092 RESID 273 (S): CB 64.373 64.373 63.310 1.063 RESID 273 (S): H 7.910 7.910 8.114 -0.204 RESID 274 (L): N 122.723 122.723 119.084 3.639 RESID 274 (L): HA 4.507 4.507 4.053 0.454 RESID 274 (L): C 173.635 173.635 174.948 -1.313 RESID 274 (L): CA 53.384 53.384 54.917 -1.534 RESID 274 (L): CB 42.149 42.149 41.420 0.728 RESID 274 (L): H 8.050 8.050 7.318 0.732 RESID 275 (P): CA 63.566 63.566 64.038 -0.472 RESID 276 (K): N 117.423 117.423 118.818 -1.395 RESID 276 (K): HA 4.263 4.263 4.019 0.244 RESID 276 (K): CA 56.564 56.564 59.570 -3.006 RESID 276 (K): H 8.326 8.326 8.245 0.081 RESID 277 (V): N 118.112 118.112 118.618 -0.506 RESID 277 (V): HA 3.918 3.918 3.702 0.216 RESID 277 (V): CA 63.931 63.931 66.772 -2.841 RESID 277 (V): CB 32.102 32.102 31.734 0.368 RESID 277 (V): H 7.885 7.885 7.486 0.399 RESID 278 (S): N 117.266 117.266 113.832 3.434 RESID 278 (S): HA 4.420 4.420 4.184 0.236 RESID 278 (S): CA 58.903 58.903 60.693 -1.790 RESID 278 (S): CB 64.078 64.078 62.885 1.194 RESID 278 (S): H 8.318 8.318 8.148 0.170 RESID 279 (Y): N 118.921 118.921 123.794 -4.873 RESID 279 (Y): HA 3.959 3.959 4.119 -0.160 RESID 279 (Y): CA 58.518 58.518 62.138 -3.620 RESID 279 (Y): H 8.199 8.199 7.993 0.206 RESID 280 (V): N 116.581 116.581 115.972 0.609 RESID 280 (V): HA 3.965 3.965 3.593 0.372 RESID 280 (V): CA 63.184 63.184 65.622 -2.438 RESID 280 (V): H 7.809 7.809 7.667 0.142 RESID 281 (K): N 119.781 119.781 119.804 -0.023 RESID 281 (K): HA 4.312 4.312 4.233 0.079 RESID 281 (K): CA 57.374 57.374 59.018 -1.644 RESID 281 (K): CB 32.374 32.374 32.325 0.049 RESID 281 (K): H 7.798 7.798 7.505 0.293 RESID 282 (A): N 121.141 121.141 121.622 -0.481 RESID 282 (A): HA 4.385 4.385 4.233 0.152 RESID 282 (A): C 174.646 174.646 179.257 -4.611 RESID 282 (A): CA 55.361 55.361 54.587 0.774 RESID 282 (A): CB 19.618 19.618 18.465 1.153 RESID 282 (A): H 7.768 7.768 7.653 0.115 RESID 283 (I): N 120.094 120.094 118.689 1.405 RESID 283 (I): HA 4.027 4.027 3.713 0.314 RESID 283 (I): CA 62.476 62.476 64.914 -2.438 RESID 283 (I): CB 39.350 39.350 37.842 1.508 RESID 283 (I): H 8.121 8.121 7.621 0.500 RESID 284 (D): N 118.609 118.609 119.547 -0.938 RESID 284 (D): CA 53.754 53.754 56.893 -3.139 RESID 284 (D): CB 39.408 39.408 40.614 -1.206 RESID 284 (D): H 8.241 8.241 7.783 0.458 RESID 285 (I): N 120.285 120.285 118.633 1.652 RESID 285 (I): HA 4.007 4.007 4.243 -0.236 RESID 285 (I): CA 65.812 65.812 62.605 3.207 RESID 285 (I): CB 39.341 39.341 38.975 0.366 RESID 285 (I): H 8.339 8.339 7.376 0.963 RESID 286 (W): N 120.674 120.674 122.072 -1.398 RESID 286 (W): HA 4.647 4.647 4.444 0.203 RESID 286 (W): CB 29.407 29.407 30.440 -1.033 RESID 286 (W): H 8.332 8.332 8.214 0.118 RESID 287 (L): N 119.045 119.045 118.742 0.303 RESID 287 (L): HA 4.033 4.033 4.235 -0.202 RESID 287 (L): H 8.306 8.306 7.743 0.563 RESID 288 (A): N 120.759 120.759 122.384 -1.625 RESID 288 (A): CA 54.020 54.020 53.332 0.688 RESID 288 (A): CB 19.285 19.285 19.664 -0.379 RESID 288 (A): H 7.706 7.706 7.781 -0.075 RESID 289 (V): N 117.730 117.730 120.364 -2.634 RESID 289 (V): H 7.653 7.653 7.686 -0.033 RESID 290 (C): N 118.044 118.044 118.164 -0.120 RESID 290 (C): HA 4.496 4.496 4.072 0.424 RESID 290 (C): H 8.364 8.364 7.141 1.223 RESID 291 (L): N 120.187 120.187 122.930 -2.743 RESID 291 (L): HA 4.276 4.276 4.203 0.073 RESID 291 (L): H 8.001 8.001 7.491 0.510 RESID 292 (L): N 120.869 120.869 119.304 1.565 RESID 292 (L): HA 4.292 4.292 4.002 0.290 RESID 292 (L): CA 55.981 55.981 57.957 -1.976 RESID 292 (L): CB 39.198 39.198 41.964 -2.766 RESID 292 (L): H 8.148 8.148 7.630 0.518 RESID 293 (F): N 119.694 119.694 118.529 1.165 RESID 293 (F): HA 4.442 4.442 4.121 0.321 RESID 293 (F): CB 39.154 39.154 39.218 -0.064 RESID 293 (F): H 8.302 8.302 7.802 0.500 RESID 294 (V): N 116.903 116.903 118.549 -1.646 RESID 294 (V): H 7.644 7.644 7.475 0.169 RESID 295 (F): N 117.210 117.210 121.929 -4.719 RESID 295 (F): HA 3.210 3.210 4.156 -0.946 RESID 295 (F): CA 55.332 55.332 60.649 -5.317 RESID 295 (F): CB 35.932 35.932 38.952 -3.020 RESID 295 (F): H 8.197 8.197 7.668 0.529 RESID 296 (S): N 115.617 115.617 114.041 1.576 RESID 296 (S): CA 58.263 58.263 60.734 -2.471 RESID 296 (S): CB 64.048 64.048 61.599 2.449 RESID 296 (S): H 8.405 8.405 7.470 0.935 RESID 297 (A): N 122.102 122.102 122.451 -0.349 RESID 297 (A): HA 3.996 3.996 3.737 0.259 RESID 297 (A): CA 54.614 54.614 53.530 1.084 RESID 297 (A): CB 16.580 16.580 18.094 -1.514 RESID 297 (A): H 8.279 8.279 7.036 1.243 RESID 298 (L): N 120.966 120.966 119.947 1.019 RESID 298 (L): HA 4.202 4.202 4.204 -0.002 RESID 298 (L): CA 54.066 54.066 57.206 -3.140 RESID 298 (L): CB 41.582 41.582 42.056 -0.474 RESID 298 (L): H 7.851 7.851 7.211 0.640 RESID 299 (L): N 119.105 119.105 118.803 0.302 RESID 299 (L): HA 4.029 4.029 3.935 0.094 RESID 299 (L): H 8.176 8.176 7.536 0.640 RESID 300 (E): N 118.513 118.513 119.665 -1.152 RESID 300 (E): HA 4.233 4.233 4.183 0.050 RESID 300 (E): CA 57.204 57.204 59.449 -2.244 RESID 300 (E): CB 28.883 28.883 29.790 -0.907 RESID 300 (E): H 7.992 7.992 7.678 0.314 RESID 301 (Y): N 119.370 119.370 118.451 0.919 RESID 301 (Y): HA 4.313 4.313 4.345 -0.032 RESID 301 (Y): CA 57.987 57.987 60.214 -2.227 RESID 301 (Y): H 8.105 8.105 7.699 0.406 RESID 302 (A): N 122.939 122.939 119.865 3.074 RESID 302 (A): HA 4.241 4.241 4.468 -0.227 RESID 302 (A): CA 53.358 53.358 53.002 0.356 RESID 302 (A): CB 19.058 19.058 18.948 0.111 RESID 302 (A): H 8.069 8.069 7.604 0.465 RESID 303 (A): N 121.785 121.785 122.591 -0.806 RESID 303 (A): HA 4.340 4.340 4.237 0.103 RESID 303 (A): CA 55.572 55.572 54.849 0.723 RESID 303 (A): CB 19.446 19.446 18.332 1.114 RESID 303 (A): H 7.977 7.977 7.336 0.641 RESID 304 (V): N 117.994 117.994 117.518 0.476 RESID 304 (V): HA 4.207 4.207 3.464 0.743 RESID 304 (V): H 7.889 7.889 7.563 0.326 RESID 305 (N): N 119.445 119.445 115.558 3.887 RESID 305 (N): HA 4.236 4.236 4.605 -0.369 RESID 305 (N): CA 53.620 53.620 55.359 -1.739 RESID 305 (N): CB 39.530 39.530 38.607 0.923 RESID 305 (N): H 8.232 8.232 8.190 0.042 RESID 306 (F): N 120.025 120.025 118.846 1.179 RESID 306 (F): HA 4.161 4.161 4.517 -0.356 RESID 306 (F): CA 56.316 56.316 59.826 -3.510 RESID 306 (F): CB 38.932 38.932 39.785 -0.853 RESID 306 (F): H 8.081 8.081 7.714 0.367 RESID 307 (V): N 117.925 117.925 119.804 -1.879 RESID 307 (V): HA 4.257 4.257 3.671 0.586 RESID 307 (V): CA 64.458 64.458 66.550 -2.092 RESID 307 (V): CB 32.181 32.181 31.178 1.003 RESID 307 (V): H 7.919 7.919 7.443 0.476 RESID 308 (S): N 117.306 117.306 113.707 3.599 RESID 308 (S): HA 4.339 4.339 4.193 0.146 RESID 308 (S): CA 58.727 58.727 60.913 -2.186 RESID 308 (S): CB 63.974 63.974 62.757 1.217 RESID 308 (S): H 7.811 7.811 8.452 -0.641 RESID 309 (R): N 122.708 122.708 119.591 3.117 RESID 309 (R): CA 55.923 55.923 56.539 -0.616 RESID 309 (R): CB 31.028 31.028 30.514 0.514 RESID 309 (R): H 8.189 8.189 7.585 0.604 RESID 310 (Q): N 120.667 120.667 116.082 4.585 RESID 310 (Q): CA 55.880 55.880 57.153 -1.273 RESID 310 (Q): CB 29.072 29.072 27.420 1.652 RESID 310 (Q): H 8.318 8.318 8.248 0.070 RESID 311 (R): N 120.231 120.231 118.469 1.762 RESID 311 (R): HA 3.946 3.946 4.137 -0.191 RESID 311 (R): CA 56.860 56.860 58.873 -2.013 RESID 311 (R): CB 32.963 32.963 30.805 2.159 RESID 311 (R): H 7.964 7.964 8.163 -0.199 RESID 312 (E): N 121.301 121.301 114.067 7.234 RESID 312 (E): HA 4.660 4.660 4.267 0.393 RESID 312 (E): CA 58.039 58.039 56.746 1.293 RESID 312 (E): H 8.657 8.657 8.298 0.359 RESID 313 (F): N 118.725 118.725 120.996 -2.271 RESID 313 (F): HA 4.224 4.224 4.291 -0.067 RESID 313 (F): CA 48.728 48.728 60.544 -11.816 RESID 313 (F): CB 39.520 39.520 39.568 -0.048 RESID 313 (F): H 8.010 8.010 8.325 -0.315 RESID 314 (G): N 108.851 108.851 105.210 3.641 RESID 314 (G): C 176.045 176.045 175.257 0.788 RESID 314 (G): CA 45.769 45.769 44.606 1.163 RESID 314 (G): H 8.105 8.105 8.076 0.029 RESID 315 (G): N 108.397 108.397 108.275 0.122 RESID 315 (G): CA 46.201 46.201 45.066 1.135 RESID 315 (G): H 8.427 8.427 8.721 -0.294 RESID 316 (G): N 108.034 108.034 108.816 -0.782 RESID 316 (G): CA 45.878 45.878 44.647 1.232 RESID 316 (G): H 8.163 8.163 8.117 0.046 RESID 317 (G): N 109.266 109.266 109.141 0.125 RESID 317 (G): CA 46.344 46.344 44.353 1.991 RESID 317 (G): H 8.483 8.483 7.713 0.770 N HA C CA CB H RESID 217 (E): 2.141 ----- -4.663 -1.628 0.050 -0.069 RESID 218 (R): 2.457 -0.050 ----- -0.759 3.182 -0.322 RESID 219 (Q): 1.466 -0.262 ----- 0.060 -0.431 0.050 RESID 220 (L): -2.891 -0.267 1.029 1.316 -0.336 0.059 RESID 221 (G): 1.354 ----- ----- -1.567 ----- -0.193 RESID 222 (Y): -2.028 0.382 ----- -3.709 1.536 0.287 RESID 223 (Y): -1.095 0.315 ----- -3.425 -0.101 0.127 RESID 224 (L): -2.864 0.169 ----- -0.526 ----- 0.191 RESID 225 (I): -2.014 0.786 ----- -3.214 1.818 0.395 RESID 226 (Q): 5.817 0.276 ----- -2.653 0.784 0.883 RESID 227 (L): 1.772 ----- ----- 2.175 0.008 0.641 RESID 228 (Y): -3.298 0.014 ----- 0.354 0.808 0.446 RESID 229 (I): -1.716 0.052 ----- ----- ----- 0.311 RESID 230 (P): ----- ----- ----- -2.324 5.489 ----- RESID 231 (S): 1.141 0.393 -1.552 -2.079 0.991 0.833 RESID 232 (L): -2.499 0.325 ----- -0.870 ----- -0.037 RESID 233 (L): 1.165 0.365 ----- ----- ----- 0.326 RESID 234 (I): 2.158 ----- ----- -1.689 1.266 -0.002 RESID 235 (V): -1.561 0.358 ----- -3.113 0.444 0.503 RESID 236 (I): -2.201 0.392 -0.262 -2.571 0.885 0.534 RESID 237 (L): 2.741 0.206 ----- 1.138 -1.749 0.505 RESID 238 (S): 0.780 0.015 ----- -3.739 0.829 0.157 RESID 239 (W): -4.523 -0.403 ----- -1.782 -0.511 0.839 RESID 240 (I): -0.399 ----- ----- -1.953 ----- 0.527 RESID 241 (S): 1.604 -0.685 ----- -1.788 -0.082 0.315 RESID 242 (F): -4.429 0.022 ----- -3.426 0.071 0.022 RESID 243 (W): 0.730 -0.176 ----- -0.975 0.874 0.037 RESID 244 (I): 1.791 1.022 ----- -0.011 -0.527 0.991 RESID 245 (N): -0.599 0.177 ----- -1.675 0.578 0.456 RESID 246 (L): 0.445 0.892 ----- -0.958 1.496 0.641 RESID 247 (D): 3.303 ----- ----- 0.291 -3.454 0.762 RESID 248 (A): -1.487 -0.009 ----- 0.099 -0.566 0.489 RESID 249 (A): 3.375 -0.434 ----- 2.464 0.030 0.420 RESID 250 (P): ----- ----- ----- -1.238 ----- ----- RESID 251 (A): -0.623 0.015 ----- -0.564 1.041 -0.327 RESID 252 (R): 0.676 0.159 ----- -2.430 9.034 0.495 RESID 253 (V): 0.701 ----- ----- -1.751 -0.184 -0.095 RESID 254 (G): -0.630 ----- ----- -0.651 ----- -0.055 RESID 255 (L): -0.507 0.146 ----- 0.490 0.542 0.443 RESID 256 (G): 1.554 ----- ----- -1.308 ----- 0.599 RESID 257 (I): -0.445 0.677 ----- 1.900 4.629 0.150 RESID 258 (T): -1.912 0.419 ----- 0.063 3.203 0.707 RESID 259 (T): -0.065 0.096 ----- ----- 1.499 0.407 RESID 260 (V): -3.968 0.176 ----- -1.146 0.571 0.446 RESID 261 (L): 2.111 -0.249 ----- -1.156 -2.482 0.776 RESID 262 (T): 0.003 0.474 ----- -4.344 0.806 0.545 RESID 263 (L): 0.300 -0.266 ----- -0.068 -0.023 0.123 RESID 264 (T): -5.133 -0.049 2.552 -1.469 -0.081 0.276 RESID 265 (T): -3.920 0.319 0.913 -2.085 0.984 0.172 RESID 266 (Q): 2.195 0.094 -2.553 -1.292 0.125 0.415 RESID 267 (S): -0.253 0.294 1.514 -1.711 0.683 0.367 RESID 268 (S): 1.899 -0.357 0.675 1.459 -0.371 0.637 RESID 269 (G): 1.428 ----- 0.043 -0.229 ----- 0.500 RESID 270 (S): -1.456 0.315 -0.253 -1.726 0.513 -0.212 RESID 271 (R): 5.336 0.265 -0.842 -0.578 1.946 -0.071 RESID 272 (A): 4.797 0.113 -1.789 -1.000 0.355 0.503 RESID 273 (S): 1.799 -0.168 3.320 -0.092 1.063 -0.204 RESID 274 (L): 3.639 0.454 -1.313 -1.534 0.728 0.732 RESID 275 (P): ----- ----- ----- -0.472 ----- ----- RESID 276 (K): -1.395 0.244 ----- -3.006 ----- 0.081 RESID 277 (V): -0.506 0.216 ----- -2.841 0.368 0.399 RESID 278 (S): 3.434 0.236 ----- -1.790 1.194 0.170 RESID 279 (Y): -4.873 -0.160 ----- -3.620 ----- 0.206 RESID 280 (V): 0.609 0.372 ----- -2.438 ----- 0.142 RESID 281 (K): -0.023 0.079 ----- -1.644 0.049 0.293 RESID 282 (A): -0.481 0.152 -4.611 0.774 1.153 0.115 RESID 283 (I): 1.405 0.314 ----- -2.438 1.508 0.500 RESID 284 (D): -0.938 ----- ----- -3.139 -1.206 0.458 RESID 285 (I): 1.652 -0.236 ----- 3.207 0.366 0.963 RESID 286 (W): -1.398 0.203 ----- ----- -1.033 0.118 RESID 287 (L): 0.303 -0.202 ----- ----- ----- 0.563 RESID 288 (A): -1.625 ----- ----- 0.688 -0.379 -0.075 RESID 289 (V): -2.634 ----- ----- ----- ----- -0.033 RESID 290 (C): -0.120 0.424 ----- ----- ----- 1.223 RESID 291 (L): -2.743 0.073 ----- ----- ----- 0.510 RESID 292 (L): 1.565 0.290 ----- -1.976 -2.766 0.518 RESID 293 (F): 1.165 0.321 ----- ----- -0.064 0.500 RESID 294 (V): -1.646 ----- ----- ----- ----- 0.169 RESID 295 (F): -4.719 -0.946 ----- -5.317 -3.020 0.529 RESID 296 (S): 1.576 ----- ----- -2.471 2.449 0.935 RESID 297 (A): -0.349 0.259 ----- 1.084 -1.514 1.243 RESID 298 (L): 1.019 -0.002 ----- -3.140 -0.474 0.640 RESID 299 (L): 0.302 0.094 ----- ----- ----- 0.640 RESID 300 (E): -1.152 0.050 ----- -2.244 -0.907 0.314 RESID 301 (Y): 0.919 -0.032 ----- -2.227 ----- 0.406 RESID 302 (A): 3.074 -0.227 ----- 0.356 0.111 0.465 RESID 303 (A): -0.806 0.103 ----- 0.723 1.114 0.641 RESID 304 (V): 0.476 0.743 ----- ----- ----- 0.326 RESID 305 (N): 3.887 -0.369 ----- -1.739 0.923 0.042 RESID 306 (F): 1.179 -0.356 ----- -3.510 -0.853 0.367 RESID 307 (V): -1.879 0.586 ----- -2.092 1.003 0.476 RESID 308 (S): 3.599 0.146 ----- -2.186 1.217 -0.641 RESID 309 (R): 3.117 ----- ----- -0.616 0.514 0.604 RESID 310 (Q): 4.585 ----- ----- -1.273 1.652 0.070 RESID 311 (R): 1.762 -0.191 ----- -2.013 2.159 -0.199 RESID 312 (E): 7.234 0.393 ----- 1.293 ----- 0.359 RESID 313 (F): -2.271 -0.067 ----- -11.816 -0.048 -0.315 RESID 314 (G): 3.641 ----- 0.788 1.163 ----- 0.029 RESID 315 (G): 0.122 ----- ----- 1.135 ----- -0.294 RESID 316 (G): -0.782 ----- ----- 1.232 ----- 0.046 RESID 317 (G): 0.125 ----- ----- 1.991 ----- 0.770 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 99 Average Difference: -0.286 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 94 Average Difference: -0.103 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 2.176 ppm Count: 17 Average Difference: 0.412 +/- 2.202 ppm DATA CS_STAT_INFO CA RMS: 2.360 ppm Count: 90 Average Difference: 1.229 +/- 2.026 ppm DATA CS_STAT_INFO CB RMS: 1.825 ppm Count: 75 Average Difference: -0.561 +/- 1.749 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 99 Average Difference: -0.337 +/- 0.351 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 119.740 0.503 RESID 216 (L): HA 3.923 3.923 4.719 -0.796 RESID 216 (L): CA 55.258 55.258 53.929 1.329 RESID 216 (L): CB 42.751 42.751 40.992 1.759 RESID 216 (L): H 8.374 8.374 8.216 0.158 RESID 217 (E): N 123.161 123.161 120.636 2.525 RESID 217 (E): C 173.165 173.165 178.278 -5.113 RESID 217 (E): CA 57.383 57.383 59.643 -2.260 RESID 217 (E): CB 29.126 29.126 29.669 -0.543 RESID 217 (E): H 8.803 8.803 8.648 0.155 RESID 218 (R): N 118.419 118.419 117.425 0.994 RESID 218 (R): HA 4.291 4.291 4.138 0.153 RESID 218 (R): CA 55.929 55.929 57.980 -2.051 RESID 218 (R): CB 32.620 32.620 29.417 3.203 RESID 218 (R): H 8.145 8.145 8.674 -0.529 RESID 219 (Q): N 118.780 118.780 117.312 1.468 RESID 219 (Q): HA 4.151 4.151 4.202 -0.051 RESID 219 (Q): CA 56.285 56.285 57.690 -1.405 RESID 219 (Q): CB 28.855 28.855 28.380 0.475 RESID 219 (Q): H 7.933 7.933 8.108 -0.175 RESID 220 (L): N 117.836 117.836 119.585 -1.749 RESID 220 (L): HA 4.197 4.197 4.380 -0.183 RESID 220 (L): C 179.480 179.480 178.253 1.227 RESID 220 (L): CA 57.022 57.022 56.669 0.353 RESID 220 (L): CB 42.191 42.191 42.508 -0.317 RESID 220 (L): H 7.679 7.679 7.684 -0.005 RESID 221 (G): N 109.373 109.373 107.128 2.245 RESID 221 (G): CA 45.891 45.891 47.339 -1.448 RESID 221 (G): H 8.238 8.238 7.695 0.543 RESID 222 (Y): N 120.085 120.085 122.613 -2.528 RESID 222 (Y): HA 4.620 4.620 4.181 0.439 RESID 222 (Y): CA 56.143 56.143 61.077 -4.934 RESID 222 (Y): CB 40.049 40.049 38.576 1.473 RESID 222 (Y): H 8.044 8.044 8.022 0.022 RESID 223 (Y): N 119.228 119.228 119.228 0.000 RESID 223 (Y): HA 4.546 4.546 4.305 0.241 RESID 223 (Y): CA 56.038 56.038 59.724 -3.686 RESID 223 (Y): CB 38.632 38.632 38.232 0.400 RESID 223 (Y): H 8.289 8.289 7.983 0.306 RESID 224 (L): N 117.438 117.438 119.802 -2.364 RESID 224 (L): HA 4.149 4.149 3.761 0.388 RESID 224 (L): CA 56.911 56.911 57.643 -0.732 RESID 224 (L): H 7.549 7.549 7.417 0.132 RESID 225 (I): N 118.348 118.348 119.962 -1.614 RESID 225 (I): HA 4.285 4.285 3.444 0.841 RESID 225 (I): CA 62.342 62.342 65.511 -3.170 RESID 225 (I): CB 39.470 39.470 37.656 1.814 RESID 225 (I): H 8.042 8.042 7.646 0.396 RESID 226 (Q): N 123.870 123.870 117.361 6.509 RESID 226 (Q): HA 4.250 4.250 4.027 0.223 RESID 226 (Q): CA 55.817 55.817 58.362 -2.545 RESID 226 (Q): CB 29.373 29.373 28.942 0.431 RESID 226 (Q): H 8.251 8.251 7.402 0.849 RESID 227 (L): N 121.283 121.283 118.865 2.418 RESID 227 (L): CA 58.371 58.371 56.145 2.226 RESID 227 (L): CB 41.960 41.960 42.375 -0.415 RESID 227 (L): H 7.984 7.984 7.447 0.537 RESID 228 (Y): N 116.139 116.139 118.755 -2.616 RESID 228 (Y): HA 4.084 4.084 4.231 -0.147 RESID 228 (Y): CA 60.877 60.877 59.415 1.462 RESID 228 (Y): CB 38.764 38.764 38.067 0.697 RESID 228 (Y): H 8.030 8.030 7.597 0.433 RESID 229 (I): N 118.591 118.591 120.449 -1.858 RESID 229 (I): HA 3.863 3.863 3.853 0.010 RESID 229 (I): H 8.001 8.001 7.608 0.393 RESID 230 (P): CA 63.656 63.656 66.177 -2.521 RESID 230 (P): CB 36.362 36.362 31.127 5.235 RESID 231 (S): N 115.673 115.673 113.941 1.732 RESID 231 (S): HA 4.510 4.510 4.215 0.295 RESID 231 (S): C 174.979 174.979 176.417 -1.438 RESID 231 (S): CA 58.951 58.951 62.008 -3.057 RESID 231 (S): CB 63.832 63.832 63.067 0.765 RESID 231 (S): H 8.375 8.375 7.644 0.731 RESID 232 (L): N 120.503 120.503 121.126 -0.623 RESID 232 (L): HA 4.341 4.341 4.134 0.207 RESID 232 (L): CA 56.563 56.563 57.051 -0.488 RESID 232 (L): H 8.006 8.006 8.065 -0.059 RESID 233 (L): N 122.005 122.005 121.563 0.442 RESID 233 (L): HA 4.252 4.252 4.046 0.206 RESID 233 (L): H 7.952 7.952 7.657 0.295 RESID 234 (I): N 120.294 120.294 118.526 1.768 RESID 234 (I): CA 63.411 63.411 63.519 -0.108 RESID 234 (I): CB 39.027 39.027 37.957 1.070 RESID 234 (I): H 7.754 7.754 7.986 -0.232 RESID 235 (V): N 118.367 118.367 119.644 -1.277 RESID 235 (V): HA 3.963 3.963 3.613 0.350 RESID 235 (V): CA 63.399 63.399 66.819 -3.420 RESID 235 (V): CB 32.095 32.095 31.550 0.545 RESID 235 (V): H 7.683 7.683 7.302 0.381 RESID 236 (I): N 117.354 117.354 119.369 -2.015 RESID 236 (I): HA 4.094 4.094 3.738 0.356 RESID 236 (I): C 177.696 177.696 178.023 -0.327 RESID 236 (I): CA 62.908 62.908 65.318 -2.410 RESID 236 (I): CB 38.860 38.860 38.009 0.851 RESID 236 (I): H 7.814 7.814 7.283 0.531 RESID 237 (L): N 120.129 120.129 118.172 1.957 RESID 237 (L): HA 4.251 4.251 4.083 0.168 RESID 237 (L): CA 57.993 57.993 57.171 0.822 RESID 237 (L): CB 39.423 39.423 41.418 -1.995 RESID 237 (L): H 8.360 8.360 7.921 0.439 RESID 238 (S): N 115.737 115.737 115.659 0.078 RESID 238 (S): HA 4.279 4.279 4.178 0.101 RESID 238 (S): CA 58.655 58.655 61.761 -3.106 RESID 238 (S): CB 64.044 64.044 62.856 1.188 RESID 238 (S): H 8.142 8.142 7.695 0.447 RESID 239 (W): N 118.826 118.826 121.280 -2.454 RESID 239 (W): HA 4.167 4.167 4.506 -0.339 RESID 239 (W): CA 57.868 57.868 59.851 -1.983 RESID 239 (W): CB 28.689 28.689 29.913 -1.224 RESID 239 (W): H 8.465 8.465 7.530 0.935 RESID 240 (I): N 118.365 118.365 118.055 0.310 RESID 240 (I): CA 62.055 62.055 64.488 -2.433 RESID 240 (I): H 8.257 8.257 7.804 0.453 RESID 241 (S): N 116.826 116.826 114.866 1.960 RESID 241 (S): HA 4.054 4.054 4.846 -0.792 RESID 241 (S): CA 58.995 58.995 59.237 -0.242 RESID 241 (S): CB 64.081 64.081 64.174 -0.093 RESID 241 (S): H 8.153 8.153 7.935 0.218 RESID 242 (F): N 120.150 120.150 124.908 -4.758 RESID 242 (F): HA 4.401 4.401 4.371 0.030 RESID 242 (F): CA 56.617 56.617 59.902 -3.285 RESID 242 (F): CB 39.561 39.561 39.338 0.223 RESID 242 (F): H 8.232 8.232 8.115 0.117 RESID 243 (W): N 118.748 118.748 118.683 0.065 RESID 243 (W): HA 4.216 4.216 4.366 -0.150 RESID 243 (W): CA 58.283 58.283 59.295 -1.012 RESID 243 (W): CB 28.817 28.817 28.065 0.752 RESID 243 (W): H 8.047 8.047 8.227 -0.180 RESID 244 (I): N 120.549 120.549 117.894 2.655 RESID 244 (I): HA 4.660 4.660 3.788 0.872 RESID 244 (I): CA 60.804 60.804 60.867 -0.063 RESID 244 (I): CB 38.530 38.530 39.052 -0.522 RESID 244 (I): H 8.237 8.237 6.954 1.283 RESID 245 (N): N 118.750 118.750 119.503 -0.753 RESID 245 (N): HA 4.633 4.633 4.550 0.083 RESID 245 (N): CA 53.779 53.779 55.005 -1.226 RESID 245 (N): CB 38.899 38.899 38.034 0.865 RESID 245 (N): H 8.143 8.143 8.135 0.008 RESID 246 (L): N 119.950 119.950 119.756 0.194 RESID 246 (L): HA 4.092 4.092 3.625 0.467 RESID 246 (L): CA 55.999 55.999 57.088 -1.089 RESID 246 (L): CB 43.200 43.200 41.620 1.581 RESID 246 (L): H 8.134 8.134 7.392 0.742 RESID 247 (D): N 117.584 117.584 114.596 2.988 RESID 247 (D): CA 55.299 55.299 54.947 0.352 RESID 247 (D): CB 38.271 38.271 41.416 -3.145 RESID 247 (D): H 8.102 8.102 7.388 0.714 RESID 248 (A): N 121.083 121.083 122.769 -1.686 RESID 248 (A): HA 4.063 4.063 4.065 -0.002 RESID 248 (A): CA 54.203 54.203 54.078 0.125 RESID 248 (A): CB 18.730 18.730 19.268 -0.538 RESID 248 (A): H 8.058 8.058 7.605 0.453 RESID 249 (A): N 120.786 120.786 117.351 3.435 RESID 249 (A): HA 4.219 4.219 4.652 -0.433 RESID 249 (A): CA 53.359 53.359 50.884 2.475 RESID 249 (A): CB 19.179 19.179 19.134 0.045 RESID 249 (A): H 7.819 7.819 7.413 0.406 RESID 250 (P): CA 63.103 63.103 64.613 -1.510 RESID 251 (A): N 121.017 121.017 122.478 -1.461 RESID 251 (A): HA 4.194 4.194 4.051 0.143 RESID 251 (A): CA 54.327 54.327 54.859 -0.532 RESID 251 (A): CB 19.300 19.300 18.327 0.973 RESID 251 (A): H 8.053 8.053 8.224 -0.171 RESID 252 (R): N 119.180 119.180 117.628 1.552 RESID 252 (R): HA 4.289 4.289 4.149 0.140 RESID 252 (R): CA 56.507 56.507 58.685 -2.178 RESID 252 (R): CB 39.423 39.423 30.347 9.076 RESID 252 (R): H 8.102 8.102 7.628 0.474 RESID 253 (V): N 118.180 118.180 118.699 -0.519 RESID 253 (V): CA 63.356 63.356 65.485 -2.129 RESID 253 (V): CB 31.977 31.977 31.878 0.099 RESID 253 (V): H 7.680 7.680 7.525 0.155 RESID 254 (G): N 107.662 107.662 107.655 0.007 RESID 254 (G): CA 46.533 46.533 46.931 -0.398 RESID 254 (G): H 8.310 8.310 8.573 -0.263 RESID 255 (L): N 121.288 121.288 121.775 -0.487 RESID 255 (L): HA 4.370 4.370 4.212 0.158 RESID 255 (L): CA 57.285 57.285 56.785 0.500 RESID 255 (L): CB 42.635 42.635 42.096 0.539 RESID 255 (L): H 7.951 7.951 7.482 0.469 RESID 256 (G): N 109.115 109.115 107.178 1.937 RESID 256 (G): CA 45.803 45.803 46.950 -1.147 RESID 256 (G): H 8.252 8.252 7.716 0.536 RESID 257 (I): N 120.637 120.637 120.590 0.047 RESID 257 (I): HA 4.660 4.660 3.878 0.782 RESID 257 (I): CA 65.238 65.238 63.234 2.004 RESID 257 (I): CB 41.815 41.815 38.394 3.421 RESID 257 (I): H 8.227 8.227 7.680 0.547 RESID 258 (T): N 113.902 113.902 116.045 -2.143 RESID 258 (T): HA 4.664 4.664 4.102 0.562 RESID 258 (T): CA 66.103 66.103 66.437 -0.334 RESID 258 (T): CB 71.769 71.769 68.711 3.058 RESID 258 (T): H 8.256 8.256 7.428 0.828 RESID 259 (T): N 118.720 118.720 118.248 0.472 RESID 259 (T): HA 4.254 4.254 4.161 0.093 RESID 259 (T): CB 70.305 70.305 68.737 1.568 RESID 259 (T): H 8.073 8.073 7.611 0.462 RESID 260 (V): N 117.858 117.858 122.667 -4.809 RESID 260 (V): HA 3.985 3.985 3.938 0.047 RESID 260 (V): CA 64.241 64.241 64.315 -0.074 RESID 260 (V): CB 32.207 32.207 31.292 0.915 RESID 260 (V): H 7.902 7.902 7.474 0.428 RESID 261 (L): N 120.433 120.433 119.465 0.968 RESID 261 (L): HA 3.947 3.947 4.165 -0.218 RESID 261 (L): CA 55.959 55.959 57.256 -1.297 RESID 261 (L): CB 39.500 39.500 41.885 -2.385 RESID 261 (L): H 8.307 8.307 7.582 0.725 RESID 262 (T): N 115.717 115.717 114.653 1.064 RESID 262 (T): HA 4.705 4.705 4.217 0.488 RESID 262 (T): CA 61.896 61.896 65.731 -3.835 RESID 262 (T): CB 69.819 69.819 68.694 1.125 RESID 262 (T): H 8.175 8.175 7.587 0.588 RESID 263 (L): N 121.864 121.864 121.262 0.602 RESID 263 (L): HA 3.970 3.970 4.192 -0.222 RESID 263 (L): CA 57.388 57.388 57.337 0.051 RESID 263 (L): CB 41.854 41.854 41.792 0.062 RESID 263 (L): H 7.925 7.925 7.613 0.312 RESID 264 (T): N 109.105 109.105 115.456 -6.351 RESID 264 (T): HA 4.193 4.193 4.256 -0.063 RESID 264 (T): C 178.684 178.684 176.369 2.315 RESID 264 (T): CA 64.380 64.380 66.682 -2.302 RESID 264 (T): CB 68.879 68.879 68.802 0.077 RESID 264 (T): H 7.919 7.919 7.613 0.306 RESID 265 (T): N 112.907 112.907 117.381 -4.474 RESID 265 (T): HA 4.366 4.366 4.134 0.232 RESID 265 (T): C 175.959 175.959 175.230 0.729 RESID 265 (T): CA 63.362 63.362 65.957 -2.595 RESID 265 (T): CB 69.856 69.856 68.320 1.536 RESID 265 (T): H 7.782 7.782 7.701 0.081 RESID 266 (Q): N 120.675 120.675 118.288 2.387 RESID 266 (Q): HA 4.383 4.383 4.339 0.044 RESID 266 (Q): C 175.667 175.667 176.884 -1.217 RESID 266 (Q): CA 56.451 56.451 57.738 -1.287 RESID 266 (Q): CB 29.312 29.312 29.218 0.094 RESID 266 (Q): H 8.018 8.018 7.578 0.440 RESID 267 (S): N 115.321 115.321 114.164 1.157 RESID 267 (S): HA 4.649 4.649 4.480 0.169 RESID 267 (S): C 176.659 176.659 176.769 -0.110 RESID 267 (S): CA 59.069 59.069 60.819 -1.750 RESID 267 (S): CB 63.864 63.864 63.281 0.583 RESID 267 (S): H 8.063 8.063 7.681 0.382 RESID 268 (S): N 116.990 116.990 116.734 0.256 RESID 268 (S): HA 4.446 4.446 4.486 -0.040 RESID 268 (S): C 175.005 175.005 175.127 -0.122 RESID 268 (S): CA 58.974 58.974 59.777 -0.803 RESID 268 (S): CB 63.923 63.923 63.236 0.688 RESID 268 (S): H 8.205 8.205 7.921 0.284 RESID 269 (G): N 110.471 110.471 107.110 3.361 RESID 269 (G): C 175.374 175.374 175.932 -0.558 RESID 269 (G): CA 45.788 45.788 45.365 0.423 RESID 269 (G): H 8.371 8.371 7.353 1.018 RESID 270 (S): N 115.418 115.418 117.005 -1.587 RESID 270 (S): HA 4.478 4.478 4.217 0.261 RESID 270 (S): C 174.433 174.433 175.004 -0.571 RESID 270 (S): CA 58.744 58.744 60.389 -1.645 RESID 270 (S): CB 63.977 63.977 63.484 0.493 RESID 270 (S): H 8.065 8.065 7.598 0.467 RESID 271 (R): N 121.822 121.822 115.616 6.206 RESID 271 (R): HA 4.328 4.328 3.955 0.373 RESID 271 (R): C 174.588 174.588 176.150 -1.562 RESID 271 (R): CA 56.370 56.370 57.361 -0.991 RESID 271 (R): CB 30.795 30.795 28.449 2.346 RESID 271 (R): H 8.225 8.225 8.322 -0.097 RESID 272 (A): N 123.488 123.488 119.780 3.708 RESID 272 (A): HA 4.340 4.340 4.208 0.132 RESID 272 (A): C 175.948 175.948 178.195 -2.247 RESID 272 (A): CA 52.559 52.559 53.165 -0.606 RESID 272 (A): CB 19.420 19.420 18.737 0.683 RESID 272 (A): H 8.088 8.088 8.264 -0.176 RESID 273 (S): N 113.942 113.942 113.172 0.770 RESID 273 (S): HA 4.348 4.348 4.434 -0.086 RESID 273 (S): C 176.784 176.784 173.877 2.907 RESID 273 (S): CA 57.889 57.889 57.200 0.689 RESID 273 (S): CB 64.373 64.373 63.200 1.173 RESID 273 (S): H 7.910 7.910 8.069 -0.159 RESID 274 (L): N 122.723 122.723 118.438 4.285 RESID 274 (L): HA 4.507 4.507 4.033 0.474 RESID 274 (L): C 173.635 173.635 174.702 -1.067 RESID 274 (L): CA 53.384 53.384 55.952 -2.568 RESID 274 (L): CB 42.149 42.149 41.498 0.651 RESID 274 (L): H 8.050 8.050 7.171 0.879 RESID 275 (P): CA 63.566 63.566 64.826 -1.260 RESID 276 (K): N 117.423 117.423 120.803 -3.380 RESID 276 (K): HA 4.263 4.263 4.189 0.074 RESID 276 (K): CA 56.564 56.564 59.750 -3.186 RESID 276 (K): H 8.326 8.326 8.087 0.239 RESID 277 (V): N 118.112 118.112 115.619 2.493 RESID 277 (V): HA 3.918 3.918 3.900 0.018 RESID 277 (V): CA 63.931 63.931 66.086 -2.155 RESID 277 (V): CB 32.102 32.102 31.233 0.869 RESID 277 (V): H 7.885 7.885 7.533 0.352 RESID 278 (S): N 117.266 117.266 116.735 0.531 RESID 278 (S): HA 4.420 4.420 4.182 0.238 RESID 278 (S): CA 58.903 58.903 61.218 -2.314 RESID 278 (S): CB 64.078 64.078 62.910 1.168 RESID 278 (S): H 8.318 8.318 7.940 0.378 RESID 279 (Y): N 118.921 118.921 122.823 -3.902 RESID 279 (Y): HA 3.959 3.959 4.222 -0.263 RESID 279 (Y): CA 58.518 58.518 61.435 -2.917 RESID 279 (Y): H 8.199 8.199 7.632 0.567 RESID 280 (V): N 116.581 116.581 118.710 -2.129 RESID 280 (V): HA 3.965 3.965 3.315 0.650 RESID 280 (V): CA 63.184 63.184 66.836 -3.652 RESID 280 (V): H 7.809 7.809 7.587 0.222 RESID 281 (K): N 119.781 119.781 119.987 -0.206 RESID 281 (K): HA 4.312 4.312 3.995 0.317 RESID 281 (K): CA 57.374 57.374 58.535 -1.161 RESID 281 (K): CB 32.374 32.374 31.927 0.447 RESID 281 (K): H 7.798 7.798 8.368 -0.570 RESID 282 (A): N 121.141 121.141 120.014 1.127 RESID 282 (A): HA 4.385 4.385 4.139 0.246 RESID 282 (A): C 174.646 174.646 179.120 -4.474 RESID 282 (A): CA 55.361 55.361 54.563 0.798 RESID 282 (A): CB 19.618 19.618 18.518 1.100 RESID 282 (A): H 7.768 7.768 7.745 0.023 RESID 283 (I): N 120.094 120.094 118.303 1.791 RESID 283 (I): HA 4.027 4.027 3.525 0.502 RESID 283 (I): CA 62.476 62.476 64.508 -2.032 RESID 283 (I): CB 39.350 39.350 37.761 1.589 RESID 283 (I): H 8.121 8.121 7.322 0.799 RESID 284 (D): N 118.609 118.609 118.102 0.507 RESID 284 (D): CA 53.754 53.754 56.902 -3.148 RESID 284 (D): CB 39.408 39.408 40.533 -1.125 RESID 284 (D): H 8.241 8.241 7.637 0.604 RESID 285 (I): N 120.285 120.285 118.238 2.047 RESID 285 (I): HA 4.007 4.007 4.125 -0.118 RESID 285 (I): CA 65.812 65.812 62.158 3.654 RESID 285 (I): CB 39.341 39.341 37.942 1.399 RESID 285 (I): H 8.339 8.339 7.214 1.125 RESID 286 (W): N 120.674 120.674 120.782 -0.108 RESID 286 (W): HA 4.647 4.647 4.329 0.318 RESID 286 (W): CB 29.407 29.407 29.977 -0.571 RESID 286 (W): H 8.332 8.332 7.528 0.804 RESID 287 (L): N 119.045 119.045 110.295 8.750 RESID 287 (L): HA 4.033 4.033 4.703 -0.670 RESID 287 (L): H 8.306 8.306 7.297 1.009 RESID 288 (A): N 120.759 120.759 125.747 -4.988 RESID 288 (A): CA 54.020 54.020 53.603 0.417 RESID 288 (A): CB 19.285 19.285 19.571 -0.286 RESID 288 (A): H 7.706 7.706 8.212 -0.506 RESID 289 (V): N 117.730 117.730 118.700 -0.970 RESID 289 (V): H 7.653 7.653 8.228 -0.575 RESID 290 (C): N 118.044 118.044 115.998 2.046 RESID 290 (C): HA 4.496 4.496 4.567 -0.071 RESID 290 (C): H 8.364 8.364 7.953 0.411 RESID 291 (L): N 120.187 120.187 121.750 -1.563 RESID 291 (L): HA 4.276 4.276 4.341 -0.065 RESID 291 (L): H 8.001 8.001 8.126 -0.125 RESID 292 (L): N 120.869 120.869 118.903 1.966 RESID 292 (L): HA 4.292 4.292 4.176 0.116 RESID 292 (L): CA 55.981 55.981 57.742 -1.761 RESID 292 (L): CB 39.198 39.198 42.084 -2.886 RESID 292 (L): H 8.148 8.148 7.430 0.718 RESID 293 (F): N 119.694 119.694 118.262 1.432 RESID 293 (F): HA 4.442 4.442 4.426 0.016 RESID 293 (F): CB 39.154 39.154 39.386 -0.232 RESID 293 (F): H 8.302 8.302 8.126 0.176 RESID 294 (V): N 116.903 116.903 119.031 -2.128 RESID 294 (V): H 7.644 7.644 7.689 -0.045 RESID 295 (F): N 117.210 117.210 121.585 -4.375 RESID 295 (F): HA 3.210 3.210 4.282 -1.072 RESID 295 (F): CA 55.332 55.332 61.461 -6.129 RESID 295 (F): CB 35.932 35.932 39.208 -3.276 RESID 295 (F): H 8.197 8.197 7.360 0.837 RESID 296 (S): N 115.617 115.617 114.670 0.947 RESID 296 (S): CA 58.263 58.263 60.618 -2.355 RESID 296 (S): CB 64.048 64.048 62.725 1.323 RESID 296 (S): H 8.405 8.405 7.900 0.505 RESID 297 (A): N 122.102 122.102 123.096 -0.994 RESID 297 (A): HA 3.996 3.996 4.490 -0.494 RESID 297 (A): CA 54.614 54.614 54.321 0.293 RESID 297 (A): CB 16.580 16.580 18.199 -1.619 RESID 297 (A): H 8.279 8.279 7.461 0.818 RESID 298 (L): N 120.966 120.966 119.802 1.164 RESID 298 (L): HA 4.202 4.202 4.145 0.057 RESID 298 (L): CA 54.066 54.066 57.504 -3.438 RESID 298 (L): CB 41.582 41.582 42.308 -0.726 RESID 298 (L): H 7.851 7.851 7.331 0.520 RESID 299 (L): N 119.105 119.105 118.406 0.699 RESID 299 (L): HA 4.029 4.029 3.772 0.257 RESID 299 (L): H 8.176 8.176 7.374 0.802 RESID 300 (E): N 118.513 118.513 119.774 -1.261 RESID 300 (E): HA 4.233 4.233 4.053 0.180 RESID 300 (E): CA 57.204 57.204 58.477 -1.273 RESID 300 (E): CB 28.883 28.883 29.333 -0.450 RESID 300 (E): H 7.992 7.992 7.675 0.317 RESID 301 (Y): N 119.370 119.370 119.707 -0.337 RESID 301 (Y): HA 4.313 4.313 4.341 -0.028 RESID 301 (Y): CA 57.987 57.987 60.527 -2.540 RESID 301 (Y): H 8.105 8.105 7.704 0.401 RESID 302 (A): N 122.939 122.939 120.400 2.539 RESID 302 (A): HA 4.241 4.241 4.283 -0.042 RESID 302 (A): CA 53.358 53.358 53.158 0.200 RESID 302 (A): CB 19.058 19.058 18.189 0.870 RESID 302 (A): H 8.069 8.069 7.468 0.601 RESID 303 (A): N 121.785 121.785 121.762 0.023 RESID 303 (A): HA 4.340 4.340 3.886 0.454 RESID 303 (A): CA 55.572 55.572 54.721 0.851 RESID 303 (A): CB 19.446 19.446 18.388 1.058 RESID 303 (A): H 7.977 7.977 7.154 0.823 RESID 304 (V): N 117.994 117.994 116.799 1.195 RESID 304 (V): HA 4.207 4.207 3.634 0.573 RESID 304 (V): H 7.889 7.889 7.617 0.272 RESID 305 (N): N 119.445 119.445 118.483 0.962 RESID 305 (N): HA 4.236 4.236 4.541 -0.305 RESID 305 (N): CA 53.620 53.620 56.097 -2.477 RESID 305 (N): CB 39.530 39.530 38.455 1.075 RESID 305 (N): H 8.232 8.232 8.326 -0.094 RESID 306 (F): N 120.025 120.025 118.063 1.962 RESID 306 (F): HA 4.161 4.161 4.439 -0.278 RESID 306 (F): CA 56.316 56.316 58.475 -2.159 RESID 306 (F): CB 38.932 38.932 38.787 0.145 RESID 306 (F): H 8.081 8.081 7.541 0.540 RESID 307 (V): N 117.925 117.925 119.253 -1.328 RESID 307 (V): HA 4.257 4.257 3.660 0.597 RESID 307 (V): CA 64.458 64.458 67.466 -3.008 RESID 307 (V): CB 32.181 32.181 31.382 0.799 RESID 307 (V): H 7.919 7.919 7.560 0.359 RESID 308 (S): N 117.306 117.306 113.388 3.918 RESID 308 (S): HA 4.339 4.339 4.369 -0.030 RESID 308 (S): CA 58.727 58.727 59.645 -0.917 RESID 308 (S): CB 63.974 63.974 63.030 0.944 RESID 308 (S): H 7.811 7.811 8.268 -0.457 RESID 309 (R): N 122.708 122.708 120.369 2.339 RESID 309 (R): CA 55.923 55.923 55.813 0.110 RESID 309 (R): CB 31.028 31.028 30.087 0.941 RESID 309 (R): H 8.189 8.189 7.425 0.764 RESID 310 (Q): N 120.667 120.667 115.585 5.082 RESID 310 (Q): CA 55.880 55.880 57.252 -1.372 RESID 310 (Q): CB 29.072 29.072 26.983 2.089 RESID 310 (Q): H 8.318 8.318 7.640 0.678 RESID 311 (R): N 120.231 120.231 117.043 3.188 RESID 311 (R): HA 3.946 3.946 4.360 -0.414 RESID 311 (R): CA 56.860 56.860 56.579 0.281 RESID 311 (R): CB 32.963 32.963 30.626 2.337 RESID 311 (R): H 7.964 7.964 7.703 0.261 RESID 312 (E): N 121.301 121.301 118.973 2.328 RESID 312 (E): HA 4.660 4.660 4.495 0.165 RESID 312 (E): CA 58.039 58.039 56.195 1.844 RESID 312 (E): H 8.657 8.657 7.861 0.796 RESID 313 (F): N 118.725 118.725 118.183 0.542 RESID 313 (F): HA 4.224 4.224 4.764 -0.540 RESID 313 (F): CA 48.728 48.728 57.429 -8.701 RESID 313 (F): CB 39.520 39.520 39.611 -0.091 RESID 313 (F): H 8.010 8.010 8.645 -0.635 RESID 314 (G): N 108.851 108.851 108.396 0.455 RESID 314 (G): C 176.045 176.045 174.660 1.385 RESID 314 (G): CA 45.769 45.769 43.935 1.834 RESID 314 (G): H 8.105 8.105 7.242 0.863 RESID 315 (G): N 108.397 108.397 106.934 1.463 RESID 315 (G): CA 46.201 46.201 44.756 1.445 RESID 315 (G): H 8.427 8.427 8.348 0.079 RESID 316 (G): N 108.034 108.034 108.599 -0.565 RESID 316 (G): CA 45.878 45.878 45.397 0.481 RESID 316 (G): H 8.163 8.163 7.905 0.258 RESID 317 (G): N 109.266 109.266 109.359 -0.093 RESID 317 (G): CA 46.344 46.344 44.186 2.158 RESID 317 (G): H 8.483 8.483 8.396 0.087 N HA C CA CB H RESID 217 (E): 2.525 ----- -5.113 -2.260 -0.543 0.155 RESID 218 (R): 0.994 0.153 ----- -2.051 3.203 -0.529 RESID 219 (Q): 1.468 -0.051 ----- -1.405 0.475 -0.175 RESID 220 (L): -1.749 -0.183 1.227 0.353 -0.317 -0.005 RESID 221 (G): 2.245 ----- ----- -1.448 ----- 0.543 RESID 222 (Y): -2.528 0.439 ----- -4.934 1.473 0.022 RESID 223 (Y): 0.000 0.241 ----- -3.686 0.400 0.306 RESID 224 (L): -2.364 0.388 ----- -0.732 ----- 0.132 RESID 225 (I): -1.614 0.841 ----- -3.170 1.814 0.396 RESID 226 (Q): 6.509 0.223 ----- -2.545 0.431 0.849 RESID 227 (L): 2.418 ----- ----- 2.226 -0.415 0.537 RESID 228 (Y): -2.616 -0.147 ----- 1.462 0.697 0.433 RESID 229 (I): -1.858 0.010 ----- ----- ----- 0.393 RESID 230 (P): ----- ----- ----- -2.521 5.235 ----- RESID 231 (S): 1.732 0.295 -1.438 -3.057 0.765 0.731 RESID 232 (L): -0.623 0.207 ----- -0.488 ----- -0.059 RESID 233 (L): 0.442 0.206 ----- ----- ----- 0.295 RESID 234 (I): 1.768 ----- ----- -0.108 1.070 -0.232 RESID 235 (V): -1.277 0.350 ----- -3.420 0.545 0.381 RESID 236 (I): -2.015 0.356 -0.327 -2.410 0.851 0.531 RESID 237 (L): 1.957 0.168 ----- 0.822 -1.995 0.439 RESID 238 (S): 0.078 0.101 ----- -3.106 1.188 0.447 RESID 239 (W): -2.454 -0.339 ----- -1.983 -1.224 0.935 RESID 240 (I): 0.310 ----- ----- -2.433 ----- 0.453 RESID 241 (S): 1.960 -0.792 ----- -0.242 -0.093 0.218 RESID 242 (F): -4.758 0.030 ----- -3.285 0.223 0.117 RESID 243 (W): 0.065 -0.150 ----- -1.012 0.752 -0.180 RESID 244 (I): 2.655 0.872 ----- -0.063 -0.522 1.283 RESID 245 (N): -0.753 0.083 ----- -1.226 0.865 0.008 RESID 246 (L): 0.194 0.467 ----- -1.089 1.581 0.742 RESID 247 (D): 2.988 ----- ----- 0.352 -3.145 0.714 RESID 248 (A): -1.686 -0.002 ----- 0.125 -0.538 0.453 RESID 249 (A): 3.435 -0.433 ----- 2.475 0.045 0.406 RESID 250 (P): ----- ----- ----- -1.510 ----- ----- RESID 251 (A): -1.461 0.143 ----- -0.532 0.973 -0.171 RESID 252 (R): 1.552 0.140 ----- -2.178 9.076 0.474 RESID 253 (V): -0.519 ----- ----- -2.129 0.099 0.155 RESID 254 (G): 0.007 ----- ----- -0.398 ----- -0.263 RESID 255 (L): -0.487 0.158 ----- 0.500 0.539 0.469 RESID 256 (G): 1.937 ----- ----- -1.147 ----- 0.536 RESID 257 (I): 0.047 0.782 ----- 2.004 3.421 0.547 RESID 258 (T): -2.143 0.562 ----- -0.334 3.058 0.828 RESID 259 (T): 0.472 0.093 ----- ----- 1.568 0.462 RESID 260 (V): -4.809 0.047 ----- -0.074 0.915 0.428 RESID 261 (L): 0.968 -0.218 ----- -1.297 -2.385 0.725 RESID 262 (T): 1.064 0.488 ----- -3.835 1.125 0.588 RESID 263 (L): 0.602 -0.222 ----- 0.051 0.062 0.312 RESID 264 (T): -6.351 -0.063 2.315 -2.302 0.077 0.306 RESID 265 (T): -4.474 0.232 0.729 -2.595 1.536 0.081 RESID 266 (Q): 2.387 0.044 -1.217 -1.287 0.094 0.440 RESID 267 (S): 1.157 0.169 -0.110 -1.750 0.583 0.382 RESID 268 (S): 0.256 -0.040 -0.122 -0.803 0.688 0.284 RESID 269 (G): 3.361 ----- -0.558 0.423 ----- 1.018 RESID 270 (S): -1.587 0.261 -0.571 -1.645 0.493 0.467 RESID 271 (R): 6.206 0.373 -1.562 -0.991 2.346 -0.097 RESID 272 (A): 3.708 0.132 -2.247 -0.606 0.683 -0.176 RESID 273 (S): 0.770 -0.086 2.907 0.689 1.173 -0.159 RESID 274 (L): 4.285 0.474 -1.067 -2.568 0.651 0.879 RESID 275 (P): ----- ----- ----- -1.260 ----- ----- RESID 276 (K): -3.380 0.074 ----- -3.186 ----- 0.239 RESID 277 (V): 2.493 0.018 ----- -2.155 0.869 0.352 RESID 278 (S): 0.531 0.238 ----- -2.314 1.168 0.378 RESID 279 (Y): -3.902 -0.263 ----- -2.917 ----- 0.567 RESID 280 (V): -2.129 0.650 ----- -3.652 ----- 0.222 RESID 281 (K): -0.206 0.317 ----- -1.161 0.447 -0.570 RESID 282 (A): 1.127 0.246 -4.474 0.798 1.100 0.023 RESID 283 (I): 1.791 0.502 ----- -2.032 1.589 0.799 RESID 284 (D): 0.507 ----- ----- -3.148 -1.125 0.604 RESID 285 (I): 2.047 -0.118 ----- 3.654 1.399 1.125 RESID 286 (W): -0.108 0.318 ----- ----- -0.571 0.804 RESID 287 (L): 8.750 -0.670 ----- ----- ----- 1.009 RESID 288 (A): -4.988 ----- ----- 0.417 -0.286 -0.506 RESID 289 (V): -0.970 ----- ----- ----- ----- -0.575 RESID 290 (C): 2.046 -0.071 ----- ----- ----- 0.411 RESID 291 (L): -1.563 -0.065 ----- ----- ----- -0.125 RESID 292 (L): 1.966 0.116 ----- -1.761 -2.886 0.718 RESID 293 (F): 1.432 0.016 ----- ----- -0.232 0.176 RESID 294 (V): -2.128 ----- ----- ----- ----- -0.045 RESID 295 (F): -4.375 -1.072 ----- -6.129 -3.276 0.837 RESID 296 (S): 0.947 ----- ----- -2.355 1.323 0.505 RESID 297 (A): -0.994 -0.494 ----- 0.293 -1.619 0.818 RESID 298 (L): 1.164 0.057 ----- -3.438 -0.726 0.520 RESID 299 (L): 0.699 0.257 ----- ----- ----- 0.802 RESID 300 (E): -1.261 0.180 ----- -1.273 -0.450 0.317 RESID 301 (Y): -0.337 -0.028 ----- -2.540 ----- 0.401 RESID 302 (A): 2.539 -0.042 ----- 0.200 0.870 0.601 RESID 303 (A): 0.023 0.454 ----- 0.851 1.058 0.823 RESID 304 (V): 1.195 0.573 ----- ----- ----- 0.272 RESID 305 (N): 0.962 -0.305 ----- -2.477 1.075 -0.094 RESID 306 (F): 1.962 -0.278 ----- -2.159 0.145 0.540 RESID 307 (V): -1.328 0.597 ----- -3.008 0.799 0.359 RESID 308 (S): 3.918 -0.030 ----- -0.917 0.944 -0.457 RESID 309 (R): 2.339 ----- ----- 0.110 0.941 0.764 RESID 310 (Q): 5.082 ----- ----- -1.372 2.089 0.678 RESID 311 (R): 3.188 -0.414 ----- 0.281 2.337 0.261 RESID 312 (E): 2.328 0.165 ----- 1.844 ----- 0.796 RESID 313 (F): 0.542 -0.540 ----- -8.701 -0.091 -0.635 RESID 314 (G): 0.455 ----- 1.385 1.834 ----- 0.863 RESID 315 (G): 1.463 ----- ----- 1.445 ----- 0.079 RESID 316 (G): -0.565 ----- ----- 0.481 ----- 0.258 RESID 317 (G): -0.093 ----- ----- 2.158 ----- 0.087 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 99 Average Difference: -0.385 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 94 Average Difference: -0.104 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 2.126 ppm Count: 17 Average Difference: 0.603 +/- 2.102 ppm DATA CS_STAT_INFO CA RMS: 2.277 ppm Count: 90 Average Difference: 1.194 +/- 1.950 ppm DATA CS_STAT_INFO CB RMS: 1.815 ppm Count: 75 Average Difference: -0.643 +/- 1.709 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 99 Average Difference: -0.348 +/- 0.400 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 118.812 1.431 RESID 216 (L): HA 3.923 3.923 4.640 -0.717 RESID 216 (L): CA 55.258 55.258 54.564 0.694 RESID 216 (L): CB 42.751 42.751 40.505 2.246 RESID 216 (L): H 8.374 8.374 7.934 0.440 RESID 217 (E): N 123.161 123.161 119.191 3.970 RESID 217 (E): C 173.165 173.165 178.085 -4.920 RESID 217 (E): CA 57.383 57.383 57.265 0.118 RESID 217 (E): CB 29.126 29.126 30.233 -1.107 RESID 217 (E): H 8.803 8.803 7.966 0.837 RESID 218 (R): N 118.419 118.419 119.836 -1.417 RESID 218 (R): HA 4.291 4.291 4.299 -0.008 RESID 218 (R): CA 55.929 55.929 57.320 -1.391 RESID 218 (R): CB 32.620 32.620 29.390 3.230 RESID 218 (R): H 8.145 8.145 8.492 -0.347 RESID 219 (Q): N 118.780 118.780 117.018 1.762 RESID 219 (Q): HA 4.151 4.151 4.410 -0.259 RESID 219 (Q): CA 56.285 56.285 57.366 -1.081 RESID 219 (Q): CB 28.855 28.855 28.081 0.774 RESID 219 (Q): H 7.933 7.933 8.225 -0.292 RESID 220 (L): N 117.836 117.836 119.726 -1.890 RESID 220 (L): HA 4.197 4.197 4.467 -0.270 RESID 220 (L): C 179.480 179.480 178.137 1.343 RESID 220 (L): CA 57.022 57.022 55.563 1.458 RESID 220 (L): CB 42.191 42.191 42.537 -0.346 RESID 220 (L): H 7.679 7.679 7.412 0.267 RESID 221 (G): N 109.373 109.373 106.934 2.439 RESID 221 (G): CA 45.891 45.891 47.608 -1.717 RESID 221 (G): H 8.238 8.238 7.800 0.438 RESID 222 (Y): N 120.085 120.085 121.646 -1.561 RESID 222 (Y): HA 4.620 4.620 4.268 0.352 RESID 222 (Y): CA 56.143 56.143 60.559 -4.415 RESID 222 (Y): CB 40.049 40.049 38.424 1.625 RESID 222 (Y): H 8.044 8.044 7.970 0.074 RESID 223 (Y): N 119.228 119.228 119.185 0.043 RESID 223 (Y): HA 4.546 4.546 4.157 0.389 RESID 223 (Y): CA 56.038 56.038 59.275 -3.237 RESID 223 (Y): CB 38.632 38.632 38.237 0.395 RESID 223 (Y): H 8.289 8.289 7.998 0.291 RESID 224 (L): N 117.438 117.438 120.158 -2.720 RESID 224 (L): HA 4.149 4.149 3.821 0.328 RESID 224 (L): CA 56.911 56.911 57.536 -0.625 RESID 224 (L): H 7.549 7.549 7.453 0.096 RESID 225 (I): N 118.348 118.348 120.064 -1.716 RESID 225 (I): HA 4.285 4.285 3.529 0.756 RESID 225 (I): CA 62.342 62.342 65.621 -3.279 RESID 225 (I): CB 39.470 39.470 37.780 1.690 RESID 225 (I): H 8.042 8.042 7.664 0.378 RESID 226 (Q): N 123.870 123.870 117.845 6.025 RESID 226 (Q): HA 4.250 4.250 4.049 0.201 RESID 226 (Q): CA 55.817 55.817 58.654 -2.837 RESID 226 (Q): CB 29.373 29.373 28.752 0.621 RESID 226 (Q): H 8.251 8.251 7.370 0.881 RESID 227 (L): N 121.283 121.283 119.490 1.793 RESID 227 (L): CA 58.371 58.371 56.495 1.876 RESID 227 (L): CB 41.960 41.960 42.116 -0.156 RESID 227 (L): H 7.984 7.984 7.512 0.472 RESID 228 (Y): N 116.139 116.139 119.275 -3.136 RESID 228 (Y): HA 4.084 4.084 4.193 -0.109 RESID 228 (Y): CA 60.877 60.877 59.807 1.070 RESID 228 (Y): CB 38.764 38.764 37.897 0.867 RESID 228 (Y): H 8.030 8.030 7.613 0.417 RESID 229 (I): N 118.591 118.591 120.486 -1.895 RESID 229 (I): HA 3.863 3.863 3.883 -0.020 RESID 229 (I): H 8.001 8.001 7.631 0.370 RESID 230 (P): CA 63.656 63.656 65.901 -2.245 RESID 230 (P): CB 36.362 36.362 30.947 5.415 RESID 231 (S): N 115.673 115.673 114.953 0.720 RESID 231 (S): HA 4.510 4.510 4.144 0.366 RESID 231 (S): C 174.979 174.979 176.853 -1.874 RESID 231 (S): CA 58.951 58.951 61.231 -2.280 RESID 231 (S): CB 63.832 63.832 62.935 0.897 RESID 231 (S): H 8.375 8.375 7.551 0.824 RESID 232 (L): N 120.503 120.503 122.849 -2.346 RESID 232 (L): HA 4.341 4.341 3.948 0.393 RESID 232 (L): CA 56.563 56.563 57.515 -0.952 RESID 232 (L): H 8.006 8.006 8.241 -0.235 RESID 233 (L): N 122.005 122.005 120.626 1.379 RESID 233 (L): HA 4.252 4.252 3.871 0.381 RESID 233 (L): H 7.952 7.952 7.550 0.402 RESID 234 (I): N 120.294 120.294 118.156 2.138 RESID 234 (I): CA 63.411 63.411 64.953 -1.542 RESID 234 (I): CB 39.027 39.027 37.646 1.381 RESID 234 (I): H 7.754 7.754 7.958 -0.204 RESID 235 (V): N 118.367 118.367 120.085 -1.718 RESID 235 (V): HA 3.963 3.963 3.593 0.370 RESID 235 (V): CA 63.399 63.399 66.535 -3.136 RESID 235 (V): CB 32.095 32.095 31.636 0.459 RESID 235 (V): H 7.683 7.683 7.143 0.540 RESID 236 (I): N 117.354 117.354 119.524 -2.170 RESID 236 (I): HA 4.094 4.094 3.695 0.399 RESID 236 (I): C 177.696 177.696 177.968 -0.272 RESID 236 (I): CA 62.908 62.908 65.278 -2.370 RESID 236 (I): CB 38.860 38.860 37.991 0.869 RESID 236 (I): H 7.814 7.814 7.213 0.601 RESID 237 (L): N 120.129 120.129 118.078 2.051 RESID 237 (L): HA 4.251 4.251 3.979 0.272 RESID 237 (L): CA 57.993 57.993 57.462 0.531 RESID 237 (L): CB 39.423 39.423 41.172 -1.749 RESID 237 (L): H 8.360 8.360 7.768 0.592 RESID 238 (S): N 115.737 115.737 115.099 0.638 RESID 238 (S): HA 4.279 4.279 4.186 0.093 RESID 238 (S): CA 58.655 58.655 62.014 -3.358 RESID 238 (S): CB 64.044 64.044 63.079 0.965 RESID 238 (S): H 8.142 8.142 7.673 0.469 RESID 239 (W): N 118.826 118.826 122.142 -3.316 RESID 239 (W): HA 4.167 4.167 4.539 -0.372 RESID 239 (W): CA 57.868 57.868 60.947 -3.079 RESID 239 (W): CB 28.689 28.689 29.516 -0.827 RESID 239 (W): H 8.465 8.465 7.682 0.783 RESID 240 (I): N 118.365 118.365 117.395 0.970 RESID 240 (I): CA 62.055 62.055 64.245 -2.190 RESID 240 (I): H 8.257 8.257 7.720 0.537 RESID 241 (S): N 116.826 116.826 115.414 1.412 RESID 241 (S): HA 4.054 4.054 4.747 -0.693 RESID 241 (S): CA 58.995 58.995 60.357 -1.362 RESID 241 (S): CB 64.081 64.081 64.185 -0.104 RESID 241 (S): H 8.153 8.153 8.178 -0.025 RESID 242 (F): N 120.150 120.150 124.960 -4.810 RESID 242 (F): HA 4.401 4.401 4.234 0.167 RESID 242 (F): CA 56.617 56.617 60.186 -3.569 RESID 242 (F): CB 39.561 39.561 39.021 0.540 RESID 242 (F): H 8.232 8.232 8.284 -0.052 RESID 243 (W): N 118.748 118.748 118.090 0.658 RESID 243 (W): HA 4.216 4.216 4.098 0.118 RESID 243 (W): CA 58.283 58.283 59.234 -0.951 RESID 243 (W): CB 28.817 28.817 28.242 0.575 RESID 243 (W): H 8.047 8.047 7.912 0.135 RESID 244 (I): N 120.549 120.549 118.400 2.149 RESID 244 (I): HA 4.660 4.660 3.549 1.111 RESID 244 (I): CA 60.804 60.804 60.835 -0.031 RESID 244 (I): CB 38.530 38.530 38.554 -0.024 RESID 244 (I): H 8.237 8.237 7.310 0.927 RESID 245 (N): N 118.750 118.750 119.517 -0.767 RESID 245 (N): HA 4.633 4.633 4.478 0.155 RESID 245 (N): CA 53.779 53.779 55.507 -1.728 RESID 245 (N): CB 38.899 38.899 38.371 0.528 RESID 245 (N): H 8.143 8.143 8.058 0.085 RESID 246 (L): N 119.950 119.950 119.451 0.499 RESID 246 (L): HA 4.092 4.092 3.176 0.916 RESID 246 (L): CA 55.999 55.999 57.012 -1.013 RESID 246 (L): CB 43.200 43.200 41.634 1.566 RESID 246 (L): H 8.134 8.134 7.472 0.662 RESID 247 (D): N 117.584 117.584 113.750 3.834 RESID 247 (D): CA 55.299 55.299 55.114 0.185 RESID 247 (D): CB 38.271 38.271 42.112 -3.841 RESID 247 (D): H 8.102 8.102 7.310 0.792 RESID 248 (A): N 121.083 121.083 122.318 -1.235 RESID 248 (A): HA 4.063 4.063 4.079 -0.016 RESID 248 (A): CA 54.203 54.203 54.176 0.027 RESID 248 (A): CB 18.730 18.730 19.271 -0.541 RESID 248 (A): H 8.058 8.058 7.574 0.484 RESID 249 (A): N 120.786 120.786 117.373 3.413 RESID 249 (A): HA 4.219 4.219 4.652 -0.433 RESID 249 (A): CA 53.359 53.359 50.932 2.427 RESID 249 (A): CB 19.179 19.179 19.144 0.035 RESID 249 (A): H 7.819 7.819 7.409 0.410 RESID 250 (P): CA 63.103 63.103 64.391 -1.288 RESID 251 (A): N 121.017 121.017 122.035 -1.018 RESID 251 (A): HA 4.194 4.194 4.191 0.003 RESID 251 (A): CA 54.327 54.327 54.809 -0.482 RESID 251 (A): CB 19.300 19.300 18.240 1.060 RESID 251 (A): H 8.053 8.053 8.501 -0.448 RESID 252 (R): N 119.180 119.180 117.865 1.315 RESID 252 (R): HA 4.289 4.289 4.098 0.191 RESID 252 (R): CA 56.507 56.507 59.011 -2.504 RESID 252 (R): CB 39.423 39.423 30.333 9.090 RESID 252 (R): H 8.102 8.102 7.663 0.439 RESID 253 (V): N 118.180 118.180 118.318 -0.138 RESID 253 (V): CA 63.356 63.356 65.173 -1.817 RESID 253 (V): CB 31.977 31.977 32.164 -0.187 RESID 253 (V): H 7.680 7.680 7.260 0.420 RESID 254 (G): N 107.662 107.662 107.975 -0.313 RESID 254 (G): CA 46.533 46.533 47.293 -0.760 RESID 254 (G): H 8.310 8.310 8.574 -0.264 RESID 255 (L): N 121.288 121.288 121.256 0.032 RESID 255 (L): HA 4.370 4.370 4.220 0.150 RESID 255 (L): CA 57.285 57.285 56.723 0.562 RESID 255 (L): CB 42.635 42.635 42.029 0.606 RESID 255 (L): H 7.951 7.951 7.512 0.439 RESID 256 (G): N 109.115 109.115 107.537 1.578 RESID 256 (G): CA 45.803 45.803 47.057 -1.254 RESID 256 (G): H 8.252 8.252 7.607 0.645 RESID 257 (I): N 120.637 120.637 121.409 -0.772 RESID 257 (I): HA 4.660 4.660 3.908 0.752 RESID 257 (I): CA 65.238 65.238 63.351 1.887 RESID 257 (I): CB 41.815 41.815 37.202 4.613 RESID 257 (I): H 8.227 8.227 8.213 0.014 RESID 258 (T): N 113.902 113.902 115.942 -2.040 RESID 258 (T): HA 4.664 4.664 4.216 0.448 RESID 258 (T): CA 66.103 66.103 66.269 -0.167 RESID 258 (T): CB 71.769 71.769 68.811 2.958 RESID 258 (T): H 8.256 8.256 7.512 0.744 RESID 259 (T): N 118.720 118.720 118.452 0.268 RESID 259 (T): HA 4.254 4.254 4.216 0.038 RESID 259 (T): CB 70.305 70.305 68.505 1.800 RESID 259 (T): H 8.073 8.073 7.582 0.491 RESID 260 (V): N 117.858 117.858 121.708 -3.850 RESID 260 (V): HA 3.985 3.985 3.739 0.246 RESID 260 (V): CA 64.241 64.241 66.074 -1.833 RESID 260 (V): CB 32.207 32.207 31.672 0.535 RESID 260 (V): H 7.902 7.902 7.454 0.448 RESID 261 (L): N 120.433 120.433 119.126 1.307 RESID 261 (L): HA 3.947 3.947 4.364 -0.417 RESID 261 (L): CA 55.959 55.959 56.250 -0.291 RESID 261 (L): CB 39.500 39.500 41.202 -1.702 RESID 261 (L): H 8.307 8.307 7.413 0.894 RESID 262 (T): N 115.717 115.717 115.398 0.319 RESID 262 (T): HA 4.705 4.705 4.194 0.511 RESID 262 (T): CA 61.896 61.896 65.827 -3.931 RESID 262 (T): CB 69.819 69.819 68.908 0.911 RESID 262 (T): H 8.175 8.175 7.573 0.602 RESID 263 (L): N 121.864 121.864 120.885 0.979 RESID 263 (L): HA 3.970 3.970 4.280 -0.310 RESID 263 (L): CA 57.388 57.388 57.032 0.356 RESID 263 (L): CB 41.854 41.854 42.117 -0.263 RESID 263 (L): H 7.925 7.925 7.525 0.400 RESID 264 (T): N 109.105 109.105 111.190 -2.085 RESID 264 (T): HA 4.193 4.193 4.141 0.052 RESID 264 (T): C 178.684 178.684 176.064 2.620 RESID 264 (T): CA 64.380 64.380 65.216 -0.836 RESID 264 (T): CB 68.879 68.879 68.856 0.023 RESID 264 (T): H 7.919 7.919 7.546 0.373 RESID 265 (T): N 112.907 112.907 115.127 -2.220 RESID 265 (T): HA 4.366 4.366 4.099 0.267 RESID 265 (T): C 175.959 175.959 174.851 1.108 RESID 265 (T): CA 63.362 63.362 65.759 -2.397 RESID 265 (T): CB 69.856 69.856 68.814 1.042 RESID 265 (T): H 7.782 7.782 7.577 0.205 RESID 266 (Q): N 120.675 120.675 118.578 2.097 RESID 266 (Q): HA 4.383 4.383 4.288 0.095 RESID 266 (Q): C 175.667 175.667 178.108 -2.441 RESID 266 (Q): CA 56.451 56.451 58.246 -1.795 RESID 266 (Q): CB 29.312 29.312 29.064 0.248 RESID 266 (Q): H 8.018 8.018 7.593 0.425 RESID 267 (S): N 115.321 115.321 114.288 1.033 RESID 267 (S): HA 4.649 4.649 4.342 0.307 RESID 267 (S): C 176.659 176.659 174.921 1.738 RESID 267 (S): CA 59.069 59.069 59.732 -0.663 RESID 267 (S): CB 63.864 63.864 63.149 0.715 RESID 267 (S): H 8.063 8.063 7.583 0.480 RESID 268 (S): N 116.990 116.990 115.239 1.751 RESID 268 (S): HA 4.446 4.446 4.770 -0.324 RESID 268 (S): C 175.005 175.005 174.578 0.427 RESID 268 (S): CA 58.974 58.974 57.361 1.613 RESID 268 (S): CB 63.923 63.923 64.518 -0.595 RESID 268 (S): H 8.205 8.205 7.410 0.795 RESID 269 (G): N 110.471 110.471 110.603 -0.132 RESID 269 (G): C 175.374 175.374 175.320 0.054 RESID 269 (G): CA 45.788 45.788 46.215 -0.427 RESID 269 (G): H 8.371 8.371 7.716 0.655 RESID 270 (S): N 115.418 115.418 115.823 -0.405 RESID 270 (S): HA 4.478 4.478 4.237 0.241 RESID 270 (S): C 174.433 174.433 174.399 0.034 RESID 270 (S): CA 58.744 58.744 59.601 -0.857 RESID 270 (S): CB 63.977 63.977 63.546 0.431 RESID 270 (S): H 8.065 8.065 8.336 -0.271 RESID 271 (R): N 121.822 121.822 115.364 6.458 RESID 271 (R): HA 4.328 4.328 3.995 0.333 RESID 271 (R): C 174.588 174.588 175.193 -0.605 RESID 271 (R): CA 56.370 56.370 57.094 -0.724 RESID 271 (R): CB 30.795 30.795 28.850 1.945 RESID 271 (R): H 8.225 8.225 8.431 -0.206 RESID 272 (A): N 123.488 123.488 118.451 5.037 RESID 272 (A): HA 4.340 4.340 4.229 0.111 RESID 272 (A): C 175.948 175.948 177.740 -1.792 RESID 272 (A): CA 52.559 52.559 53.511 -0.952 RESID 272 (A): CB 19.420 19.420 19.000 0.420 RESID 272 (A): H 8.088 8.088 7.603 0.485 RESID 273 (S): N 113.942 113.942 111.927 2.015 RESID 273 (S): HA 4.348 4.348 4.549 -0.201 RESID 273 (S): C 176.784 176.784 173.752 3.032 RESID 273 (S): CA 57.889 57.889 57.772 0.117 RESID 273 (S): CB 64.373 64.373 63.013 1.360 RESID 273 (S): H 7.910 7.910 8.185 -0.275 RESID 274 (L): N 122.723 122.723 119.599 3.124 RESID 274 (L): HA 4.507 4.507 4.069 0.438 RESID 274 (L): C 173.635 173.635 174.827 -1.192 RESID 274 (L): CA 53.384 53.384 54.883 -1.500 RESID 274 (L): CB 42.149 42.149 41.359 0.790 RESID 274 (L): H 8.050 8.050 7.400 0.650 RESID 275 (P): CA 63.566 63.566 63.938 -0.372 RESID 276 (K): N 117.423 117.423 119.236 -1.813 RESID 276 (K): HA 4.263 4.263 3.988 0.275 RESID 276 (K): CA 56.564 56.564 59.616 -3.052 RESID 276 (K): H 8.326 8.326 8.281 0.045 RESID 277 (V): N 118.112 118.112 115.378 2.734 RESID 277 (V): HA 3.918 3.918 3.779 0.139 RESID 277 (V): CA 63.931 63.931 66.082 -2.151 RESID 277 (V): CB 32.102 32.102 31.149 0.953 RESID 277 (V): H 7.885 7.885 7.972 -0.087 RESID 278 (S): N 117.266 117.266 115.772 1.494 RESID 278 (S): HA 4.420 4.420 4.201 0.219 RESID 278 (S): CA 58.903 58.903 60.797 -1.894 RESID 278 (S): CB 64.078 64.078 62.967 1.111 RESID 278 (S): H 8.318 8.318 7.885 0.433 RESID 279 (Y): N 118.921 118.921 123.450 -4.529 RESID 279 (Y): HA 3.959 3.959 4.079 -0.120 RESID 279 (Y): CA 58.518 58.518 62.306 -3.788 RESID 279 (Y): H 8.199 8.199 8.300 -0.101 RESID 280 (V): N 116.581 116.581 118.348 -1.767 RESID 280 (V): HA 3.965 3.965 3.610 0.355 RESID 280 (V): CA 63.184 63.184 67.219 -4.035 RESID 280 (V): H 7.809 7.809 7.653 0.156 RESID 281 (K): N 119.781 119.781 118.920 0.861 RESID 281 (K): HA 4.312 4.312 4.086 0.226 RESID 281 (K): CA 57.374 57.374 58.548 -1.174 RESID 281 (K): CB 32.374 32.374 32.029 0.346 RESID 281 (K): H 7.798 7.798 7.507 0.291 RESID 282 (A): N 121.141 121.141 121.330 -0.189 RESID 282 (A): HA 4.385 4.385 4.243 0.142 RESID 282 (A): C 174.646 174.646 179.567 -4.921 RESID 282 (A): CA 55.361 55.361 54.505 0.856 RESID 282 (A): CB 19.618 19.618 18.366 1.252 RESID 282 (A): H 7.768 7.768 7.894 -0.126 RESID 283 (I): N 120.094 120.094 118.890 1.204 RESID 283 (I): HA 4.027 4.027 3.904 0.123 RESID 283 (I): CA 62.476 62.476 65.358 -2.882 RESID 283 (I): CB 39.350 39.350 38.028 1.322 RESID 283 (I): H 8.121 8.121 7.861 0.260 RESID 284 (D): N 118.609 118.609 120.031 -1.422 RESID 284 (D): CA 53.754 53.754 56.947 -3.193 RESID 284 (D): CB 39.408 39.408 41.428 -2.020 RESID 284 (D): H 8.241 8.241 7.702 0.539 RESID 285 (I): N 120.285 120.285 119.242 1.043 RESID 285 (I): HA 4.007 4.007 4.287 -0.280 RESID 285 (I): CA 65.812 65.812 60.863 4.949 RESID 285 (I): CB 39.341 39.341 39.328 0.013 RESID 285 (I): H 8.339 8.339 7.426 0.913 RESID 286 (W): N 120.674 120.674 122.509 -1.835 RESID 286 (W): HA 4.647 4.647 4.642 0.005 RESID 286 (W): CB 29.407 29.407 30.110 -0.703 RESID 286 (W): H 8.332 8.332 7.781 0.551 RESID 287 (L): N 119.045 119.045 119.390 -0.345 RESID 287 (L): HA 4.033 4.033 4.030 0.003 RESID 287 (L): H 8.306 8.306 7.650 0.656 RESID 288 (A): N 120.759 120.759 122.130 -1.371 RESID 288 (A): CA 54.020 54.020 53.285 0.735 RESID 288 (A): CB 19.285 19.285 19.556 -0.271 RESID 288 (A): H 7.706 7.706 7.732 -0.026 RESID 289 (V): N 117.730 117.730 117.203 0.527 RESID 289 (V): H 7.653 7.653 7.733 -0.080 RESID 290 (C): N 118.044 118.044 118.977 -0.933 RESID 290 (C): HA 4.496 4.496 4.522 -0.026 RESID 290 (C): H 8.364 8.364 7.635 0.729 RESID 291 (L): N 120.187 120.187 121.841 -1.654 RESID 291 (L): HA 4.276 4.276 4.301 -0.025 RESID 291 (L): H 8.001 8.001 7.711 0.290 RESID 292 (L): N 120.869 120.869 118.470 2.399 RESID 292 (L): HA 4.292 4.292 4.154 0.138 RESID 292 (L): CA 55.981 55.981 57.515 -1.534 RESID 292 (L): CB 39.198 39.198 42.561 -3.363 RESID 292 (L): H 8.148 8.148 7.633 0.515 RESID 293 (F): N 119.694 119.694 119.048 0.646 RESID 293 (F): HA 4.442 4.442 4.239 0.203 RESID 293 (F): CB 39.154 39.154 39.450 -0.296 RESID 293 (F): H 8.302 8.302 7.788 0.514 RESID 294 (V): N 116.903 116.903 118.591 -1.688 RESID 294 (V): H 7.644 7.644 7.558 0.087 RESID 295 (F): N 117.210 117.210 121.230 -4.020 RESID 295 (F): HA 3.210 3.210 4.309 -1.099 RESID 295 (F): CA 55.332 55.332 60.852 -5.520 RESID 295 (F): CB 35.932 35.932 39.215 -3.283 RESID 295 (F): H 8.197 8.197 7.232 0.965 RESID 296 (S): N 115.617 115.617 114.713 0.904 RESID 296 (S): CA 58.263 58.263 61.069 -2.805 RESID 296 (S): CB 64.048 64.048 61.837 2.211 RESID 296 (S): H 8.405 8.405 7.573 0.832 RESID 297 (A): N 122.102 122.102 121.941 0.161 RESID 297 (A): HA 3.996 3.996 4.298 -0.302 RESID 297 (A): CA 54.614 54.614 54.141 0.473 RESID 297 (A): CB 16.580 16.580 18.200 -1.620 RESID 297 (A): H 8.279 8.279 7.545 0.734 RESID 298 (L): N 120.966 120.966 119.950 1.016 RESID 298 (L): HA 4.202 4.202 4.277 -0.075 RESID 298 (L): CA 54.066 54.066 57.418 -3.352 RESID 298 (L): CB 41.582 41.582 42.460 -0.878 RESID 298 (L): H 7.851 7.851 7.130 0.721 RESID 299 (L): N 119.105 119.105 118.697 0.408 RESID 299 (L): HA 4.029 4.029 4.005 0.024 RESID 299 (L): H 8.176 8.176 7.859 0.317 RESID 300 (E): N 118.513 118.513 119.480 -0.967 RESID 300 (E): HA 4.233 4.233 4.156 0.077 RESID 300 (E): CA 57.204 57.204 59.513 -2.309 RESID 300 (E): CB 28.883 28.883 29.885 -1.002 RESID 300 (E): H 7.992 7.992 7.760 0.232 RESID 301 (Y): N 119.370 119.370 119.153 0.217 RESID 301 (Y): HA 4.313 4.313 4.394 -0.081 RESID 301 (Y): CA 57.987 57.987 59.823 -1.836 RESID 301 (Y): H 8.105 8.105 7.777 0.328 RESID 302 (A): N 122.939 122.939 120.652 2.287 RESID 302 (A): HA 4.241 4.241 4.455 -0.214 RESID 302 (A): CA 53.358 53.358 52.950 0.408 RESID 302 (A): CB 19.058 19.058 18.561 0.497 RESID 302 (A): H 8.069 8.069 7.552 0.517 RESID 303 (A): N 121.785 121.785 122.776 -0.991 RESID 303 (A): HA 4.340 4.340 4.155 0.185 RESID 303 (A): CA 55.572 55.572 54.958 0.614 RESID 303 (A): CB 19.446 19.446 18.418 1.028 RESID 303 (A): H 7.977 7.977 7.496 0.481 RESID 304 (V): N 117.994 117.994 118.023 -0.029 RESID 304 (V): HA 4.207 4.207 3.843 0.364 RESID 304 (V): H 7.889 7.889 7.738 0.151 RESID 305 (N): N 119.445 119.445 117.909 1.536 RESID 305 (N): HA 4.236 4.236 4.661 -0.425 RESID 305 (N): CA 53.620 53.620 55.551 -1.931 RESID 305 (N): CB 39.530 39.530 38.718 0.812 RESID 305 (N): H 8.232 8.232 8.486 -0.254 RESID 306 (F): N 120.025 120.025 118.275 1.750 RESID 306 (F): HA 4.161 4.161 4.572 -0.411 RESID 306 (F): CA 56.316 56.316 58.709 -2.393 RESID 306 (F): CB 38.932 38.932 38.926 0.006 RESID 306 (F): H 8.081 8.081 7.749 0.332 RESID 307 (V): N 117.925 117.925 119.209 -1.284 RESID 307 (V): HA 4.257 4.257 3.841 0.416 RESID 307 (V): CA 64.458 64.458 65.966 -1.508 RESID 307 (V): CB 32.181 32.181 32.377 -0.196 RESID 307 (V): H 7.919 7.919 7.502 0.417 RESID 308 (S): N 117.306 117.306 112.204 5.102 RESID 308 (S): HA 4.339 4.339 4.463 -0.124 RESID 308 (S): CA 58.727 58.727 58.894 -0.167 RESID 308 (S): CB 63.974 63.974 64.905 -0.931 RESID 308 (S): H 7.811 7.811 8.152 -0.341 RESID 309 (R): N 122.708 122.708 117.321 5.387 RESID 309 (R): CA 55.923 55.923 57.334 -1.411 RESID 309 (R): CB 31.028 31.028 26.907 4.120 RESID 309 (R): H 8.189 8.189 7.970 0.219 RESID 310 (Q): N 120.667 120.667 113.599 7.068 RESID 310 (Q): CA 55.880 55.880 55.186 0.694 RESID 310 (Q): CB 29.072 29.072 29.311 -0.239 RESID 310 (Q): H 8.318 8.318 7.490 0.828 RESID 311 (R): N 120.231 120.231 123.691 -3.460 RESID 311 (R): HA 3.946 3.946 3.980 -0.034 RESID 311 (R): CA 56.860 56.860 59.067 -2.207 RESID 311 (R): CB 32.963 32.963 30.159 2.804 RESID 311 (R): H 7.964 7.964 8.727 -0.763 RESID 312 (E): N 121.301 121.301 117.849 3.452 RESID 312 (E): HA 4.660 4.660 4.122 0.538 RESID 312 (E): CA 58.039 58.039 58.729 -0.690 RESID 312 (E): H 8.657 8.657 8.020 0.637 RESID 313 (F): N 118.725 118.725 117.897 0.828 RESID 313 (F): HA 4.224 4.224 4.497 -0.273 RESID 313 (F): CA 48.728 48.728 59.500 -10.772 RESID 313 (F): CB 39.520 39.520 40.016 -0.496 RESID 313 (F): H 8.010 8.010 7.931 0.079 RESID 314 (G): N 108.851 108.851 106.056 2.795 RESID 314 (G): C 176.045 176.045 175.428 0.617 RESID 314 (G): CA 45.769 45.769 45.306 0.463 RESID 314 (G): H 8.105 8.105 8.264 -0.159 RESID 315 (G): N 108.397 108.397 108.008 0.389 RESID 315 (G): CA 46.201 46.201 44.888 1.313 RESID 315 (G): H 8.427 8.427 8.768 -0.341 RESID 316 (G): N 108.034 108.034 108.455 -0.421 RESID 316 (G): CA 45.878 45.878 44.196 1.682 RESID 316 (G): H 8.163 8.163 8.053 0.110 RESID 317 (G): N 109.266 109.266 109.506 -0.240 RESID 317 (G): CA 46.344 46.344 45.482 0.862 RESID 317 (G): H 8.483 8.483 7.633 0.850 N HA C CA CB H RESID 217 (E): 3.970 ----- -4.920 0.118 -1.107 0.837 RESID 218 (R): -1.417 -0.008 ----- -1.391 3.230 -0.347 RESID 219 (Q): 1.762 -0.259 ----- -1.081 0.774 -0.292 RESID 220 (L): -1.890 -0.270 1.343 1.458 -0.346 0.267 RESID 221 (G): 2.439 ----- ----- -1.717 ----- 0.438 RESID 222 (Y): -1.561 0.352 ----- -4.415 1.625 0.074 RESID 223 (Y): 0.043 0.389 ----- -3.237 0.395 0.291 RESID 224 (L): -2.720 0.328 ----- -0.625 ----- 0.096 RESID 225 (I): -1.716 0.756 ----- -3.279 1.690 0.378 RESID 226 (Q): 6.025 0.201 ----- -2.837 0.621 0.881 RESID 227 (L): 1.793 ----- ----- 1.876 -0.156 0.472 RESID 228 (Y): -3.136 -0.109 ----- 1.070 0.867 0.417 RESID 229 (I): -1.895 -0.020 ----- ----- ----- 0.370 RESID 230 (P): ----- ----- ----- -2.245 5.415 ----- RESID 231 (S): 0.720 0.366 -1.874 -2.280 0.897 0.824 RESID 232 (L): -2.346 0.393 ----- -0.952 ----- -0.235 RESID 233 (L): 1.379 0.381 ----- ----- ----- 0.402 RESID 234 (I): 2.138 ----- ----- -1.542 1.381 -0.204 RESID 235 (V): -1.718 0.370 ----- -3.136 0.459 0.540 RESID 236 (I): -2.170 0.399 -0.272 -2.370 0.869 0.601 RESID 237 (L): 2.051 0.272 ----- 0.531 -1.749 0.592 RESID 238 (S): 0.638 0.093 ----- -3.358 0.965 0.469 RESID 239 (W): -3.316 -0.372 ----- -3.079 -0.827 0.783 RESID 240 (I): 0.970 ----- ----- -2.190 ----- 0.537 RESID 241 (S): 1.412 -0.693 ----- -1.362 -0.104 -0.025 RESID 242 (F): -4.810 0.167 ----- -3.569 0.540 -0.052 RESID 243 (W): 0.658 0.118 ----- -0.951 0.575 0.135 RESID 244 (I): 2.149 1.111 ----- -0.031 -0.024 0.927 RESID 245 (N): -0.767 0.155 ----- -1.728 0.528 0.085 RESID 246 (L): 0.499 0.916 ----- -1.013 1.566 0.662 RESID 247 (D): 3.834 ----- ----- 0.185 -3.841 0.792 RESID 248 (A): -1.235 -0.016 ----- 0.027 -0.541 0.484 RESID 249 (A): 3.413 -0.433 ----- 2.427 0.035 0.410 RESID 250 (P): ----- ----- ----- -1.288 ----- ----- RESID 251 (A): -1.018 0.003 ----- -0.482 1.060 -0.448 RESID 252 (R): 1.315 0.191 ----- -2.504 9.090 0.439 RESID 253 (V): -0.138 ----- ----- -1.817 -0.187 0.420 RESID 254 (G): -0.313 ----- ----- -0.760 ----- -0.264 RESID 255 (L): 0.032 0.150 ----- 0.562 0.606 0.439 RESID 256 (G): 1.578 ----- ----- -1.254 ----- 0.645 RESID 257 (I): -0.772 0.752 ----- 1.887 4.613 0.014 RESID 258 (T): -2.040 0.448 ----- -0.167 2.958 0.744 RESID 259 (T): 0.268 0.038 ----- ----- 1.800 0.491 RESID 260 (V): -3.850 0.246 ----- -1.833 0.535 0.448 RESID 261 (L): 1.307 -0.417 ----- -0.291 -1.702 0.894 RESID 262 (T): 0.319 0.511 ----- -3.931 0.911 0.602 RESID 263 (L): 0.979 -0.310 ----- 0.356 -0.263 0.400 RESID 264 (T): -2.085 0.052 2.620 -0.836 0.023 0.373 RESID 265 (T): -2.220 0.267 1.108 -2.397 1.042 0.205 RESID 266 (Q): 2.097 0.095 -2.441 -1.795 0.248 0.425 RESID 267 (S): 1.033 0.307 1.738 -0.663 0.715 0.480 RESID 268 (S): 1.751 -0.324 0.427 1.613 -0.595 0.795 RESID 269 (G): -0.132 ----- 0.054 -0.427 ----- 0.655 RESID 270 (S): -0.405 0.241 0.034 -0.857 0.431 -0.271 RESID 271 (R): 6.458 0.333 -0.605 -0.724 1.945 -0.206 RESID 272 (A): 5.037 0.111 -1.792 -0.952 0.420 0.485 RESID 273 (S): 2.015 -0.201 3.032 0.117 1.360 -0.275 RESID 274 (L): 3.124 0.438 -1.192 -1.500 0.790 0.650 RESID 275 (P): ----- ----- ----- -0.372 ----- ----- RESID 276 (K): -1.813 0.275 ----- -3.052 ----- 0.045 RESID 277 (V): 2.734 0.139 ----- -2.151 0.953 -0.087 RESID 278 (S): 1.494 0.219 ----- -1.894 1.111 0.433 RESID 279 (Y): -4.529 -0.120 ----- -3.788 ----- -0.101 RESID 280 (V): -1.767 0.355 ----- -4.035 ----- 0.156 RESID 281 (K): 0.861 0.226 ----- -1.174 0.346 0.291 RESID 282 (A): -0.189 0.142 -4.921 0.856 1.252 -0.126 RESID 283 (I): 1.204 0.123 ----- -2.882 1.322 0.260 RESID 284 (D): -1.422 ----- ----- -3.193 -2.020 0.539 RESID 285 (I): 1.043 -0.280 ----- 4.949 0.013 0.913 RESID 286 (W): -1.835 0.005 ----- ----- -0.703 0.551 RESID 287 (L): -0.345 0.003 ----- ----- ----- 0.656 RESID 288 (A): -1.371 ----- ----- 0.735 -0.271 -0.026 RESID 289 (V): 0.527 ----- ----- ----- ----- -0.080 RESID 290 (C): -0.933 -0.026 ----- ----- ----- 0.729 RESID 291 (L): -1.654 -0.025 ----- ----- ----- 0.290 RESID 292 (L): 2.399 0.138 ----- -1.534 -3.363 0.515 RESID 293 (F): 0.646 0.203 ----- ----- -0.296 0.514 RESID 294 (V): -1.688 ----- ----- ----- ----- 0.087 RESID 295 (F): -4.020 -1.099 ----- -5.520 -3.283 0.965 RESID 296 (S): 0.904 ----- ----- -2.805 2.211 0.832 RESID 297 (A): 0.161 -0.302 ----- 0.473 -1.620 0.734 RESID 298 (L): 1.016 -0.075 ----- -3.352 -0.878 0.721 RESID 299 (L): 0.408 0.024 ----- ----- ----- 0.317 RESID 300 (E): -0.967 0.077 ----- -2.309 -1.002 0.232 RESID 301 (Y): 0.217 -0.081 ----- -1.836 ----- 0.328 RESID 302 (A): 2.287 -0.214 ----- 0.408 0.497 0.517 RESID 303 (A): -0.991 0.185 ----- 0.614 1.028 0.481 RESID 304 (V): -0.029 0.364 ----- ----- ----- 0.151 RESID 305 (N): 1.536 -0.425 ----- -1.931 0.812 -0.254 RESID 306 (F): 1.750 -0.411 ----- -2.393 0.006 0.332 RESID 307 (V): -1.284 0.416 ----- -1.508 -0.196 0.417 RESID 308 (S): 5.102 -0.124 ----- -0.167 -0.931 -0.341 RESID 309 (R): 5.387 ----- ----- -1.411 4.120 0.219 RESID 310 (Q): 7.068 ----- ----- 0.694 -0.239 0.828 RESID 311 (R): -3.460 -0.034 ----- -2.207 2.804 -0.763 RESID 312 (E): 3.452 0.538 ----- -0.690 ----- 0.637 RESID 313 (F): 0.828 -0.273 ----- -10.772 -0.496 0.079 RESID 314 (G): 2.795 ----- 0.617 0.463 ----- -0.159 RESID 315 (G): 0.389 ----- ----- 1.313 ----- -0.341 RESID 316 (G): -0.421 ----- ----- 1.682 ----- 0.110 RESID 317 (G): -0.240 ----- ----- 0.862 ----- 0.850 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 99 Average Difference: -0.366 +/- 2.342 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 94 Average Difference: -0.114 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 2.244 ppm Count: 17 Average Difference: 0.414 +/- 2.274 ppm DATA CS_STAT_INFO CA RMS: 2.341 ppm Count: 90 Average Difference: 1.199 +/- 2.022 ppm DATA CS_STAT_INFO CB RMS: 1.933 ppm Count: 75 Average Difference: -0.573 +/- 1.858 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 99 Average Difference: -0.330 +/- 0.372 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 216 (L): N 120.243 120.243 121.556 -1.313 RESID 216 (L): HA 3.923 3.923 4.638 -0.715 RESID 216 (L): CA 55.258 55.258 54.815 0.443 RESID 216 (L): CB 42.751 42.751 41.688 1.062 RESID 216 (L): H 8.374 8.374 8.281 0.093 RESID 217 (E): N 123.161 123.161 119.608 3.553 RESID 217 (E): C 173.165 173.165 177.737 -4.572 RESID 217 (E): CA 57.383 57.383 57.968 -0.585 RESID 217 (E): CB 29.126 29.126 30.031 -0.905 RESID 217 (E): H 8.803 8.803 8.280 0.523 RESID 218 (R): N 118.419 118.419 118.155 0.264 RESID 218 (R): HA 4.291 4.291 4.318 -0.027 RESID 218 (R): CA 55.929 55.929 56.961 -1.032 RESID 218 (R): CB 32.620 32.620 29.762 2.858 RESID 218 (R): H 8.145 8.145 8.539 -0.394 RESID 219 (Q): N 118.780 118.780 116.374 2.406 RESID 219 (Q): HA 4.151 4.151 4.486 -0.335 RESID 219 (Q): CA 56.285 56.285 56.959 -0.674 RESID 219 (Q): CB 28.855 28.855 28.742 0.113 RESID 219 (Q): H 7.933 7.933 8.215 -0.282 RESID 220 (L): N 117.836 117.836 119.951 -2.115 RESID 220 (L): HA 4.197 4.197 4.367 -0.170 RESID 220 (L): C 179.480 179.480 178.492 0.988 RESID 220 (L): CA 57.022 57.022 56.240 0.782 RESID 220 (L): CB 42.191 42.191 42.616 -0.425 RESID 220 (L): H 7.679 7.679 7.324 0.355 RESID 221 (G): N 109.373 109.373 107.771 1.602 RESID 221 (G): CA 45.891 45.891 47.384 -1.493 RESID 221 (G): H 8.238 8.238 8.266 -0.028 RESID 222 (Y): N 120.085 120.085 121.579 -1.494 RESID 222 (Y): HA 4.620 4.620 4.159 0.461 RESID 222 (Y): CA 56.143 56.143 61.903 -5.760 RESID 222 (Y): CB 40.049 40.049 38.620 1.429 RESID 222 (Y): H 8.044 8.044 7.708 0.336 RESID 223 (Y): N 119.228 119.228 119.174 0.054 RESID 223 (Y): HA 4.546 4.546 4.395 0.151 RESID 223 (Y): CA 56.038 56.038 60.754 -4.716 RESID 223 (Y): CB 38.632 38.632 38.466 0.166 RESID 223 (Y): H 8.289 8.289 7.985 0.304 RESID 224 (L): N 117.438 117.438 120.045 -2.607 RESID 224 (L): HA 4.149 4.149 3.954 0.195 RESID 224 (L): CA 56.911 56.911 57.549 -0.638 RESID 224 (L): H 7.549 7.549 7.438 0.111 RESID 225 (I): N 118.348 118.348 120.067 -1.719 RESID 225 (I): HA 4.285 4.285 3.466 0.819 RESID 225 (I): CA 62.342 62.342 65.515 -3.173 RESID 225 (I): CB 39.470 39.470 37.721 1.749 RESID 225 (I): H 8.042 8.042 7.702 0.340 RESID 226 (Q): N 123.870 123.870 117.443 6.427 RESID 226 (Q): HA 4.250 4.250 4.084 0.166 RESID 226 (Q): CA 55.817 55.817 58.196 -2.379 RESID 226 (Q): CB 29.373 29.373 28.914 0.459 RESID 226 (Q): H 8.251 8.251 7.501 0.750 RESID 227 (L): N 121.283 121.283 118.809 2.474 RESID 227 (L): CA 58.371 58.371 56.349 2.022 RESID 227 (L): CB 41.960 41.960 42.583 -0.623 RESID 227 (L): H 7.984 7.984 7.471 0.513 RESID 228 (Y): N 116.139 116.139 119.220 -3.081 RESID 228 (Y): HA 4.084 4.084 4.330 -0.246 RESID 228 (Y): CA 60.877 60.877 59.802 1.075 RESID 228 (Y): CB 38.764 38.764 37.996 0.768 RESID 228 (Y): H 8.030 8.030 7.676 0.354 RESID 229 (I): N 118.591 118.591 120.680 -2.089 RESID 229 (I): HA 3.863 3.863 3.957 -0.094 RESID 229 (I): H 8.001 8.001 7.688 0.313 RESID 230 (P): CA 63.656 63.656 66.070 -2.414 RESID 230 (P): CB 36.362 36.362 31.117 5.245 RESID 231 (S): N 115.673 115.673 114.879 0.794 RESID 231 (S): HA 4.510 4.510 4.189 0.321 RESID 231 (S): C 174.979 174.979 176.655 -1.676 RESID 231 (S): CA 58.951 58.951 61.828 -2.877 RESID 231 (S): CB 63.832 63.832 62.730 1.102 RESID 231 (S): H 8.375 8.375 7.679 0.696 RESID 232 (L): N 120.503 120.503 122.869 -2.366 RESID 232 (L): HA 4.341 4.341 4.022 0.319 RESID 232 (L): CA 56.563 56.563 57.498 -0.935 RESID 232 (L): H 8.006 8.006 8.194 -0.188 RESID 233 (L): N 122.005 122.005 120.327 1.678 RESID 233 (L): HA 4.252 4.252 3.981 0.271 RESID 233 (L): H 7.952 7.952 7.761 0.191 RESID 234 (I): N 120.294 120.294 118.303 1.991 RESID 234 (I): CA 63.411 63.411 63.032 0.379 RESID 234 (I): CB 39.027 39.027 38.087 0.940 RESID 234 (I): H 7.754 7.754 8.166 -0.412 RESID 235 (V): N 118.367 118.367 120.326 -1.959 RESID 235 (V): HA 3.963 3.963 3.664 0.299 RESID 235 (V): CA 63.399 63.399 66.796 -3.397 RESID 235 (V): CB 32.095 32.095 31.409 0.686 RESID 235 (V): H 7.683 7.683 7.290 0.393 RESID 236 (I): N 117.354 117.354 115.983 1.371 RESID 236 (I): HA 4.094 4.094 3.792 0.302 RESID 236 (I): C 177.696 177.696 177.759 -0.063 RESID 236 (I): CA 62.908 62.908 64.884 -1.976 RESID 236 (I): CB 38.860 38.860 37.631 1.229 RESID 236 (I): H 7.814 7.814 7.285 0.529 RESID 237 (L): N 120.129 120.129 120.282 -0.153 RESID 237 (L): HA 4.251 4.251 4.134 0.117 RESID 237 (L): CA 57.993 57.993 57.115 0.878 RESID 237 (L): CB 39.423 39.423 41.259 -1.836 RESID 237 (L): H 8.360 8.360 7.653 0.707 RESID 238 (S): N 115.737 115.737 115.501 0.236 RESID 238 (S): HA 4.279 4.279 4.295 -0.016 RESID 238 (S): CA 58.655 58.655 62.702 -4.046 RESID 238 (S): CB 64.044 64.044 63.074 0.970 RESID 238 (S): H 8.142 8.142 8.119 0.023 RESID 239 (W): N 118.826 118.826 121.670 -2.844 RESID 239 (W): HA 4.167 4.167 4.704 -0.537 RESID 239 (W): CA 57.868 57.868 60.836 -2.967 RESID 239 (W): CB 28.689 28.689 29.853 -1.164 RESID 239 (W): H 8.465 8.465 7.629 0.836 RESID 240 (I): N 118.365 118.365 118.068 0.297 RESID 240 (I): CA 62.055 62.055 64.437 -2.382 RESID 240 (I): H 8.257 8.257 7.786 0.471 RESID 241 (S): N 116.826 116.826 114.705 2.121 RESID 241 (S): HA 4.054 4.054 4.853 -0.799 RESID 241 (S): CA 58.995 58.995 60.583 -1.588 RESID 241 (S): CB 64.081 64.081 63.796 0.285 RESID 241 (S): H 8.153 8.153 8.464 -0.311 RESID 242 (F): N 120.150 120.150 124.786 -4.636 RESID 242 (F): HA 4.401 4.401 4.226 0.175 RESID 242 (F): CA 56.617 56.617 60.075 -3.458 RESID 242 (F): CB 39.561 39.561 38.961 0.600 RESID 242 (F): H 8.232 8.232 7.862 0.370 RESID 243 (W): N 118.748 118.748 118.309 0.439 RESID 243 (W): HA 4.216 4.216 4.004 0.212 RESID 243 (W): CA 58.283 58.283 59.230 -0.947 RESID 243 (W): CB 28.817 28.817 28.111 0.706 RESID 243 (W): H 8.047 8.047 7.880 0.167 RESID 244 (I): N 120.549 120.549 118.058 2.491 RESID 244 (I): HA 4.660 4.660 3.590 1.070 RESID 244 (I): CA 60.804 60.804 60.565 0.239 RESID 244 (I): CB 38.530 38.530 39.031 -0.501 RESID 244 (I): H 8.237 8.237 7.225 1.012 RESID 245 (N): N 118.750 118.750 119.433 -0.683 RESID 245 (N): HA 4.633 4.633 4.470 0.163 RESID 245 (N): CA 53.779 53.779 55.500 -1.721 RESID 245 (N): CB 38.899 38.899 38.362 0.537 RESID 245 (N): H 8.143 8.143 8.065 0.078 RESID 246 (L): N 119.950 119.950 119.647 0.303 RESID 246 (L): HA 4.092 4.092 3.581 0.511 RESID 246 (L): CA 55.999 55.999 57.016 -1.017 RESID 246 (L): CB 43.200 43.200 41.521 1.679 RESID 246 (L): H 8.134 8.134 7.432 0.702 RESID 247 (D): N 117.584 117.584 114.441 3.143 RESID 247 (D): CA 55.299 55.299 55.048 0.251 RESID 247 (D): CB 38.271 38.271 41.562 -3.291 RESID 247 (D): H 8.102 8.102 7.339 0.763 RESID 248 (A): N 121.083 121.083 122.690 -1.607 RESID 248 (A): HA 4.063 4.063 4.046 0.017 RESID 248 (A): CA 54.203 54.203 54.066 0.137 RESID 248 (A): CB 18.730 18.730 19.268 -0.538 RESID 248 (A): H 8.058 8.058 7.536 0.522 RESID 249 (A): N 120.786 120.786 117.366 3.420 RESID 249 (A): HA 4.219 4.219 4.633 -0.414 RESID 249 (A): CA 53.359 53.359 50.932 2.427 RESID 249 (A): CB 19.179 19.179 19.148 0.031 RESID 249 (A): H 7.819 7.819 7.396 0.423 RESID 250 (P): CA 63.103 63.103 64.331 -1.228 RESID 251 (A): N 121.017 121.017 121.930 -0.913 RESID 251 (A): HA 4.194 4.194 4.166 0.028 RESID 251 (A): CA 54.327 54.327 54.944 -0.617 RESID 251 (A): CB 19.300 19.300 18.260 1.040 RESID 251 (A): H 8.053 8.053 8.341 -0.288 RESID 252 (R): N 119.180 119.180 118.487 0.693 RESID 252 (R): HA 4.289 4.289 4.095 0.194 RESID 252 (R): CA 56.507 56.507 59.139 -2.631 RESID 252 (R): CB 39.423 39.423 30.310 9.113 RESID 252 (R): H 8.102 8.102 7.611 0.491 RESID 253 (V): N 118.180 118.180 116.912 1.268 RESID 253 (V): CA 63.356 63.356 64.077 -0.721 RESID 253 (V): CB 31.977 31.977 31.671 0.306 RESID 253 (V): H 7.680 7.680 7.731 -0.051 RESID 254 (G): N 107.662 107.662 108.738 -1.076 RESID 254 (G): CA 46.533 46.533 47.593 -1.060 RESID 254 (G): H 8.310 8.310 8.449 -0.139 RESID 255 (L): N 121.288 121.288 118.588 2.700 RESID 255 (L): HA 4.370 4.370 4.495 -0.125 RESID 255 (L): CA 57.285 57.285 57.289 -0.004 RESID 255 (L): CB 42.635 42.635 41.086 1.549 RESID 255 (L): H 7.951 7.951 7.463 0.488 RESID 256 (G): N 109.115 109.115 107.695 1.420 RESID 256 (G): CA 45.803 45.803 46.821 -1.018 RESID 256 (G): H 8.252 8.252 7.573 0.679 RESID 257 (I): N 120.637 120.637 120.836 -0.199 RESID 257 (I): HA 4.660 4.660 3.957 0.703 RESID 257 (I): CA 65.238 65.238 63.938 1.300 RESID 257 (I): CB 41.815 41.815 38.498 3.317 RESID 257 (I): H 8.227 8.227 8.220 0.007 RESID 258 (T): N 113.902 113.902 115.294 -1.392 RESID 258 (T): HA 4.664 4.664 4.221 0.443 RESID 258 (T): CA 66.103 66.103 65.794 0.309 RESID 258 (T): CB 71.769 71.769 68.885 2.884 RESID 258 (T): H 8.256 8.256 7.593 0.663 RESID 259 (T): N 118.720 118.720 118.440 0.280 RESID 259 (T): HA 4.254 4.254 4.180 0.074 RESID 259 (T): CB 70.305 70.305 68.830 1.475 RESID 259 (T): H 8.073 8.073 7.490 0.583 RESID 260 (V): N 117.858 117.858 121.956 -4.098 RESID 260 (V): HA 3.985 3.985 3.825 0.160 RESID 260 (V): CA 64.241 64.241 65.791 -1.550 RESID 260 (V): CB 32.207 32.207 31.747 0.460 RESID 260 (V): H 7.902 7.902 7.529 0.373 RESID 261 (L): N 120.433 120.433 118.958 1.475 RESID 261 (L): HA 3.947 3.947 4.136 -0.189 RESID 261 (L): CA 55.959 55.959 57.303 -1.344 RESID 261 (L): CB 39.500 39.500 42.036 -2.536 RESID 261 (L): H 8.307 8.307 7.532 0.775 RESID 262 (T): N 115.717 115.717 114.975 0.742 RESID 262 (T): HA 4.705 4.705 4.186 0.519 RESID 262 (T): CA 61.896 61.896 65.819 -3.923 RESID 262 (T): CB 69.819 69.819 68.895 0.924 RESID 262 (T): H 8.175 8.175 7.555 0.620 RESID 263 (L): N 121.864 121.864 121.707 0.157 RESID 263 (L): HA 3.970 3.970 4.224 -0.254 RESID 263 (L): CA 57.388 57.388 57.398 -0.010 RESID 263 (L): CB 41.854 41.854 42.004 -0.150 RESID 263 (L): H 7.925 7.925 7.523 0.402 RESID 264 (T): N 109.105 109.105 114.884 -5.779 RESID 264 (T): HA 4.193 4.193 4.192 0.001 RESID 264 (T): C 178.684 178.684 176.098 2.586 RESID 264 (T): CA 64.380 64.380 66.765 -2.385 RESID 264 (T): CB 68.879 68.879 69.020 -0.141 RESID 264 (T): H 7.919 7.919 7.647 0.272 RESID 265 (T): N 112.907 112.907 117.239 -4.332 RESID 265 (T): HA 4.366 4.366 4.080 0.286 RESID 265 (T): C 175.959 175.959 175.195 0.764 RESID 265 (T): CA 63.362 63.362 66.635 -3.273 RESID 265 (T): CB 69.856 69.856 68.701 1.155 RESID 265 (T): H 7.782 7.782 7.658 0.124 RESID 266 (Q): N 120.675 120.675 118.943 1.732 RESID 266 (Q): HA 4.383 4.383 4.332 0.051 RESID 266 (Q): C 175.667 175.667 177.436 -1.769 RESID 266 (Q): CA 56.451 56.451 58.155 -1.704 RESID 266 (Q): CB 29.312 29.312 29.122 0.190 RESID 266 (Q): H 8.018 8.018 7.615 0.403 RESID 267 (S): N 115.321 115.321 115.254 0.067 RESID 267 (S): HA 4.649 4.649 4.363 0.286 RESID 267 (S): C 176.659 176.659 176.419 0.240 RESID 267 (S): CA 59.069 59.069 60.511 -1.442 RESID 267 (S): CB 63.864 63.864 62.853 1.010 RESID 267 (S): H 8.063 8.063 7.678 0.385 RESID 268 (S): N 116.990 116.990 116.032 0.958 RESID 268 (S): HA 4.446 4.446 4.424 0.022 RESID 268 (S): C 175.005 175.005 176.299 -1.294 RESID 268 (S): CA 58.974 58.974 59.097 -0.123 RESID 268 (S): CB 63.923 63.923 63.002 0.921 RESID 268 (S): H 8.205 8.205 7.882 0.323 RESID 269 (G): N 110.471 110.471 108.486 1.985 RESID 269 (G): C 175.374 175.374 175.740 -0.366 RESID 269 (G): CA 45.788 45.788 45.806 -0.018 RESID 269 (G): H 8.371 8.371 7.556 0.815 RESID 270 (S): N 115.418 115.418 116.675 -1.257 RESID 270 (S): HA 4.478 4.478 4.231 0.247 RESID 270 (S): C 174.433 174.433 174.896 -0.463 RESID 270 (S): CA 58.744 58.744 60.503 -1.759 RESID 270 (S): CB 63.977 63.977 63.414 0.563 RESID 270 (S): H 8.065 8.065 7.728 0.337 RESID 271 (R): N 121.822 121.822 115.966 5.856 RESID 271 (R): HA 4.328 4.328 3.942 0.386 RESID 271 (R): C 174.588 174.588 176.100 -1.512 RESID 271 (R): CA 56.370 56.370 56.878 -0.508 RESID 271 (R): CB 30.795 30.795 27.466 3.329 RESID 271 (R): H 8.225 8.225 8.411 -0.186 RESID 272 (A): N 123.488 123.488 119.909 3.579 RESID 272 (A): HA 4.340 4.340 4.218 0.122 RESID 272 (A): C 175.948 175.948 178.118 -2.170 RESID 272 (A): CA 52.559 52.559 53.258 -0.699 RESID 272 (A): CB 19.420 19.420 18.794 0.626 RESID 272 (A): H 8.088 8.088 8.334 -0.246 RESID 273 (S): N 113.942 113.942 113.220 0.722 RESID 273 (S): HA 4.348 4.348 4.352 -0.004 RESID 273 (S): C 176.784 176.784 173.851 2.933 RESID 273 (S): CA 57.889 57.889 58.058 -0.169 RESID 273 (S): CB 64.373 64.373 63.343 1.030 RESID 273 (S): H 7.910 7.910 8.085 -0.175 RESID 274 (L): N 122.723 122.723 118.552 4.171 RESID 274 (L): HA 4.507 4.507 4.005 0.502 RESID 274 (L): C 173.635 173.635 174.966 -1.331 RESID 274 (L): CA 53.384 53.384 55.731 -2.347 RESID 274 (L): CB 42.149 42.149 41.805 0.344 RESID 274 (L): H 8.050 8.050 7.128 0.922 RESID 275 (P): CA 63.566 63.566 64.952 -1.386 RESID 276 (K): N 117.423 117.423 120.425 -3.002 RESID 276 (K): HA 4.263 4.263 4.263 -0.000 RESID 276 (K): CA 56.564 56.564 59.436 -2.872 RESID 276 (K): H 8.326 8.326 7.896 0.430 RESID 277 (V): N 118.112 118.112 119.364 -1.252 RESID 277 (V): HA 3.918 3.918 3.770 0.148 RESID 277 (V): CA 63.931 63.931 66.269 -2.338 RESID 277 (V): CB 32.102 32.102 31.615 0.487 RESID 277 (V): H 7.885 7.885 7.666 0.219 RESID 278 (S): N 117.266 117.266 115.532 1.734 RESID 278 (S): HA 4.420 4.420 4.177 0.243 RESID 278 (S): CA 58.903 58.903 61.273 -2.370 RESID 278 (S): CB 64.078 64.078 62.961 1.117 RESID 278 (S): H 8.318 8.318 7.868 0.450 RESID 279 (Y): N 118.921 118.921 122.623 -3.702 RESID 279 (Y): HA 3.959 3.959 4.188 -0.229 RESID 279 (Y): CA 58.518 58.518 61.352 -2.834 RESID 279 (Y): H 8.199 8.199 7.541 0.658 RESID 280 (V): N 116.581 116.581 118.470 -1.889 RESID 280 (V): HA 3.965 3.965 3.221 0.744 RESID 280 (V): CA 63.184 63.184 66.272 -3.088 RESID 280 (V): H 7.809 7.809 7.608 0.201 RESID 281 (K): N 119.781 119.781 119.659 0.122 RESID 281 (K): HA 4.312 4.312 3.913 0.399 RESID 281 (K): CA 57.374 57.374 59.186 -1.812 RESID 281 (K): CB 32.374 32.374 32.028 0.346 RESID 281 (K): H 7.798 7.798 7.423 0.375 RESID 282 (A): N 121.141 121.141 122.048 -0.907 RESID 282 (A): HA 4.385 4.385 4.127 0.258 RESID 282 (A): C 174.646 174.646 179.806 -5.160 RESID 282 (A): CA 55.361 55.361 54.985 0.376 RESID 282 (A): CB 19.618 19.618 18.097 1.521 RESID 282 (A): H 7.768 7.768 7.722 0.046 RESID 283 (I): N 120.094 120.094 117.001 3.093 RESID 283 (I): HA 4.027 4.027 3.877 0.150 RESID 283 (I): CA 62.476 62.476 62.112 0.364 RESID 283 (I): CB 39.350 39.350 36.135 3.215 RESID 283 (I): H 8.121 8.121 7.190 0.931 RESID 284 (D): N 118.609 118.609 120.955 -2.346 RESID 284 (D): CA 53.754 53.754 56.493 -2.739 RESID 284 (D): CB 39.408 39.408 40.685 -1.277 RESID 284 (D): H 8.241 8.241 7.892 0.349 RESID 285 (I): N 120.285 120.285 121.751 -1.466 RESID 285 (I): HA 4.007 4.007 3.812 0.195 RESID 285 (I): CA 65.812 65.812 64.145 1.667 RESID 285 (I): CB 39.341 39.341 38.187 1.155 RESID 285 (I): H 8.339 8.339 7.536 0.803 RESID 286 (W): N 120.674 120.674 120.426 0.248 RESID 286 (W): HA 4.647 4.647 4.398 0.249 RESID 286 (W): CB 29.407 29.407 29.303 0.103 RESID 286 (W): H 8.332 8.332 7.635 0.697 RESID 287 (L): N 119.045 119.045 118.368 0.677 RESID 287 (L): HA 4.033 4.033 4.269 -0.236 RESID 287 (L): H 8.306 8.306 7.710 0.596 RESID 288 (A): N 120.759 120.759 120.247 0.512 RESID 288 (A): CA 54.020 54.020 52.778 1.242 RESID 288 (A): CB 19.285 19.285 16.320 2.965 RESID 288 (A): H 7.706 7.706 7.883 -0.177 RESID 289 (V): N 117.730 117.730 115.639 2.091 RESID 289 (V): H 7.653 7.653 8.524 -0.871 RESID 290 (C): N 118.044 118.044 114.119 3.925 RESID 290 (C): HA 4.496 4.496 4.592 -0.096 RESID 290 (C): H 8.364 8.364 7.882 0.482 RESID 291 (L): N 120.187 120.187 123.396 -3.209 RESID 291 (L): HA 4.276 4.276 4.275 0.001 RESID 291 (L): H 8.001 8.001 7.562 0.439 RESID 292 (L): N 120.869 120.869 119.302 1.567 RESID 292 (L): HA 4.292 4.292 4.048 0.243 RESID 292 (L): CA 55.981 55.981 58.063 -2.082 RESID 292 (L): CB 39.198 39.198 41.609 -2.411 RESID 292 (L): H 8.148 8.148 8.484 -0.336 RESID 293 (F): N 119.694 119.694 118.716 0.978 RESID 293 (F): HA 4.442 4.442 4.251 0.191 RESID 293 (F): CB 39.154 39.154 39.063 0.091 RESID 293 (F): H 8.302 8.302 7.668 0.634 RESID 294 (V): N 116.903 116.903 118.753 -1.850 RESID 294 (V): H 7.644 7.644 7.477 0.167 RESID 295 (F): N 117.210 117.210 121.498 -4.288 RESID 295 (F): HA 3.210 3.210 4.189 -0.979 RESID 295 (F): CA 55.332 55.332 61.251 -5.919 RESID 295 (F): CB 35.932 35.932 39.170 -3.238 RESID 295 (F): H 8.197 8.197 7.941 0.256 RESID 296 (S): N 115.617 115.617 114.649 0.968 RESID 296 (S): CA 58.263 58.263 61.492 -3.229 RESID 296 (S): CB 64.048 64.048 62.381 1.667 RESID 296 (S): H 8.405 8.405 7.688 0.717 RESID 297 (A): N 122.102 122.102 121.425 0.677 RESID 297 (A): HA 3.996 3.996 4.526 -0.530 RESID 297 (A): CA 54.614 54.614 54.075 0.539 RESID 297 (A): CB 16.580 16.580 18.566 -1.986 RESID 297 (A): H 8.279 8.279 7.307 0.972 RESID 298 (L): N 120.966 120.966 120.304 0.662 RESID 298 (L): HA 4.202 4.202 4.282 -0.080 RESID 298 (L): CA 54.066 54.066 57.153 -3.087 RESID 298 (L): CB 41.582 41.582 42.140 -0.558 RESID 298 (L): H 7.851 7.851 7.416 0.435 RESID 299 (L): N 119.105 119.105 119.217 -0.112 RESID 299 (L): HA 4.029 4.029 3.967 0.062 RESID 299 (L): H 8.176 8.176 8.127 0.049 RESID 300 (E): N 118.513 118.513 119.783 -1.270 RESID 300 (E): HA 4.233 4.233 4.129 0.104 RESID 300 (E): CA 57.204 57.204 59.220 -2.016 RESID 300 (E): CB 28.883 28.883 29.764 -0.881 RESID 300 (E): H 7.992 7.992 7.779 0.213 RESID 301 (Y): N 119.370 119.370 119.452 -0.082 RESID 301 (Y): HA 4.313 4.313 4.343 -0.030 RESID 301 (Y): CA 57.987 57.987 60.696 -2.709 RESID 301 (Y): H 8.105 8.105 7.785 0.320 RESID 302 (A): N 122.939 122.939 119.978 2.961 RESID 302 (A): HA 4.241 4.241 4.499 -0.258 RESID 302 (A): CA 53.358 53.358 52.902 0.456 RESID 302 (A): CB 19.058 19.058 19.110 -0.052 RESID 302 (A): H 8.069 8.069 7.598 0.471 RESID 303 (A): N 121.785 121.785 122.725 -0.940 RESID 303 (A): HA 4.340 4.340 4.195 0.145 RESID 303 (A): CA 55.572 55.572 54.783 0.789 RESID 303 (A): CB 19.446 19.446 18.340 1.106 RESID 303 (A): H 7.977 7.977 7.553 0.424 RESID 304 (V): N 117.994 117.994 117.740 0.254 RESID 304 (V): HA 4.207 4.207 3.681 0.526 RESID 304 (V): H 7.889 7.889 7.696 0.193 RESID 305 (N): N 119.445 119.445 116.900 2.545 RESID 305 (N): HA 4.236 4.236 4.759 -0.523 RESID 305 (N): CA 53.620 53.620 55.560 -1.940 RESID 305 (N): CB 39.530 39.530 38.642 0.888 RESID 305 (N): H 8.232 8.232 8.541 -0.309 RESID 306 (F): N 120.025 120.025 120.013 0.012 RESID 306 (F): HA 4.161 4.161 4.643 -0.482 RESID 306 (F): CA 56.316 56.316 58.557 -2.241 RESID 306 (F): CB 38.932 38.932 39.915 -0.983 RESID 306 (F): H 8.081 8.081 8.055 0.026 RESID 307 (V): N 117.925 117.925 120.319 -2.394 RESID 307 (V): HA 4.257 4.257 3.776 0.481 RESID 307 (V): CA 64.458 64.458 66.395 -1.937 RESID 307 (V): CB 32.181 32.181 30.528 1.653 RESID 307 (V): H 7.919 7.919 7.735 0.184 RESID 308 (S): N 117.306 117.306 115.867 1.439 RESID 308 (S): HA 4.339 4.339 4.162 0.177 RESID 308 (S): CA 58.727 58.727 60.482 -1.755 RESID 308 (S): CB 63.974 63.974 62.829 1.145 RESID 308 (S): H 7.811 7.811 8.304 -0.493 RESID 309 (R): N 122.708 122.708 120.187 2.521 RESID 309 (R): CA 55.923 55.923 56.049 -0.126 RESID 309 (R): CB 31.028 31.028 30.436 0.592 RESID 309 (R): H 8.189 8.189 7.560 0.629 RESID 310 (Q): N 120.667 120.667 115.881 4.786 RESID 310 (Q): CA 55.880 55.880 56.947 -1.067 RESID 310 (Q): CB 29.072 29.072 27.170 1.902 RESID 310 (Q): H 8.318 8.318 7.984 0.334 RESID 311 (R): N 120.231 120.231 117.058 3.173 RESID 311 (R): HA 3.946 3.946 4.038 -0.092 RESID 311 (R): CA 56.860 56.860 58.111 -1.251 RESID 311 (R): CB 32.963 32.963 30.306 2.656 RESID 311 (R): H 7.964 7.964 8.285 -0.321 RESID 312 (E): N 121.301 121.301 118.146 3.155 RESID 312 (E): HA 4.660 4.660 4.331 0.329 RESID 312 (E): CA 58.039 58.039 56.602 1.437 RESID 312 (E): H 8.657 8.657 7.950 0.707 RESID 313 (F): N 118.725 118.725 118.570 0.155 RESID 313 (F): HA 4.224 4.224 4.624 -0.400 RESID 313 (F): CA 48.728 48.728 58.399 -9.671 RESID 313 (F): CB 39.520 39.520 39.711 -0.191 RESID 313 (F): H 8.010 8.010 8.418 -0.408 RESID 314 (G): N 108.851 108.851 107.491 1.360 RESID 314 (G): C 176.045 176.045 174.524 1.521 RESID 314 (G): CA 45.769 45.769 44.458 1.311 RESID 314 (G): H 8.105 8.105 7.681 0.424 RESID 315 (G): N 108.397 108.397 107.086 1.311 RESID 315 (G): CA 46.201 46.201 44.552 1.649 RESID 315 (G): H 8.427 8.427 8.419 0.008 RESID 316 (G): N 108.034 108.034 110.432 -2.398 RESID 316 (G): CA 45.878 45.878 45.699 0.179 RESID 316 (G): H 8.163 8.163 8.226 -0.063 RESID 317 (G): N 109.266 109.266 108.149 1.117 RESID 317 (G): CA 46.344 46.344 44.045 2.299 RESID 317 (G): H 8.483 8.483 8.398 0.085 N HA C CA CB H RESID 217 (E): 3.553 ----- -4.572 -0.585 -0.905 0.523 RESID 218 (R): 0.264 -0.027 ----- -1.032 2.858 -0.394 RESID 219 (Q): 2.406 -0.335 ----- -0.674 0.113 -0.282 RESID 220 (L): -2.115 -0.170 0.988 0.782 -0.425 0.355 RESID 221 (G): 1.602 ----- ----- -1.493 ----- -0.028 RESID 222 (Y): -1.494 0.461 ----- -5.760 1.429 0.336 RESID 223 (Y): 0.054 0.151 ----- -4.716 0.166 0.304 RESID 224 (L): -2.607 0.195 ----- -0.638 ----- 0.111 RESID 225 (I): -1.719 0.819 ----- -3.173 1.749 0.340 RESID 226 (Q): 6.427 0.166 ----- -2.379 0.459 0.750 RESID 227 (L): 2.474 ----- ----- 2.022 -0.623 0.513 RESID 228 (Y): -3.081 -0.246 ----- 1.075 0.768 0.354 RESID 229 (I): -2.089 -0.094 ----- ----- ----- 0.313 RESID 230 (P): ----- ----- ----- -2.414 5.245 ----- RESID 231 (S): 0.794 0.321 -1.676 -2.877 1.102 0.696 RESID 232 (L): -2.366 0.319 ----- -0.935 ----- -0.188 RESID 233 (L): 1.678 0.271 ----- ----- ----- 0.191 RESID 234 (I): 1.991 ----- ----- 0.379 0.940 -0.412 RESID 235 (V): -1.959 0.299 ----- -3.397 0.686 0.393 RESID 236 (I): 1.371 0.302 -0.063 -1.976 1.229 0.529 RESID 237 (L): -0.153 0.117 ----- 0.878 -1.836 0.707 RESID 238 (S): 0.236 -0.016 ----- -4.046 0.970 0.023 RESID 239 (W): -2.844 -0.537 ----- -2.967 -1.164 0.836 RESID 240 (I): 0.297 ----- ----- -2.382 ----- 0.471 RESID 241 (S): 2.121 -0.799 ----- -1.588 0.285 -0.311 RESID 242 (F): -4.636 0.175 ----- -3.458 0.600 0.370 RESID 243 (W): 0.439 0.212 ----- -0.947 0.706 0.167 RESID 244 (I): 2.491 1.070 ----- 0.239 -0.501 1.012 RESID 245 (N): -0.683 0.163 ----- -1.721 0.537 0.078 RESID 246 (L): 0.303 0.511 ----- -1.017 1.679 0.702 RESID 247 (D): 3.143 ----- ----- 0.251 -3.291 0.763 RESID 248 (A): -1.607 0.017 ----- 0.137 -0.538 0.522 RESID 249 (A): 3.420 -0.414 ----- 2.427 0.031 0.423 RESID 250 (P): ----- ----- ----- -1.228 ----- ----- RESID 251 (A): -0.913 0.028 ----- -0.617 1.040 -0.288 RESID 252 (R): 0.693 0.194 ----- -2.631 9.113 0.491 RESID 253 (V): 1.268 ----- ----- -0.721 0.306 -0.051 RESID 254 (G): -1.076 ----- ----- -1.060 ----- -0.139 RESID 255 (L): 2.700 -0.125 ----- -0.004 1.549 0.488 RESID 256 (G): 1.420 ----- ----- -1.018 ----- 0.679 RESID 257 (I): -0.199 0.703 ----- 1.300 3.317 0.007 RESID 258 (T): -1.392 0.443 ----- 0.309 2.884 0.663 RESID 259 (T): 0.280 0.074 ----- ----- 1.475 0.583 RESID 260 (V): -4.098 0.160 ----- -1.550 0.460 0.373 RESID 261 (L): 1.475 -0.189 ----- -1.344 -2.536 0.775 RESID 262 (T): 0.742 0.519 ----- -3.923 0.924 0.620 RESID 263 (L): 0.157 -0.254 ----- -0.010 -0.150 0.402 RESID 264 (T): -5.779 0.001 2.586 -2.385 -0.141 0.272 RESID 265 (T): -4.332 0.286 0.764 -3.273 1.155 0.124 RESID 266 (Q): 1.732 0.051 -1.769 -1.704 0.190 0.403 RESID 267 (S): 0.067 0.286 0.240 -1.442 1.010 0.385 RESID 268 (S): 0.958 0.022 -1.294 -0.123 0.921 0.323 RESID 269 (G): 1.985 ----- -0.366 -0.018 ----- 0.815 RESID 270 (S): -1.257 0.247 -0.463 -1.759 0.563 0.337 RESID 271 (R): 5.856 0.386 -1.512 -0.508 3.329 -0.186 RESID 272 (A): 3.579 0.122 -2.170 -0.699 0.626 -0.246 RESID 273 (S): 0.722 -0.004 2.933 -0.169 1.030 -0.175 RESID 274 (L): 4.171 0.502 -1.331 -2.347 0.344 0.922 RESID 275 (P): ----- ----- ----- -1.386 ----- ----- RESID 276 (K): -3.002 -0.000 ----- -2.872 ----- 0.430 RESID 277 (V): -1.252 0.148 ----- -2.338 0.487 0.219 RESID 278 (S): 1.734 0.243 ----- -2.370 1.117 0.450 RESID 279 (Y): -3.702 -0.229 ----- -2.834 ----- 0.658 RESID 280 (V): -1.889 0.744 ----- -3.088 ----- 0.201 RESID 281 (K): 0.122 0.399 ----- -1.812 0.346 0.375 RESID 282 (A): -0.907 0.258 -5.160 0.376 1.521 0.046 RESID 283 (I): 3.093 0.150 ----- 0.364 3.215 0.931 RESID 284 (D): -2.346 ----- ----- -2.739 -1.277 0.349 RESID 285 (I): -1.466 0.195 ----- 1.667 1.155 0.803 RESID 286 (W): 0.248 0.249 ----- ----- 0.103 0.697 RESID 287 (L): 0.677 -0.236 ----- ----- ----- 0.596 RESID 288 (A): 0.512 ----- ----- 1.242 2.965 -0.177 RESID 289 (V): 2.091 ----- ----- ----- ----- -0.871 RESID 290 (C): 3.925 -0.096 ----- ----- ----- 0.482 RESID 291 (L): -3.209 0.001 ----- ----- ----- 0.439 RESID 292 (L): 1.567 0.243 ----- -2.082 -2.411 -0.336 RESID 293 (F): 0.978 0.191 ----- ----- 0.091 0.634 RESID 294 (V): -1.850 ----- ----- ----- ----- 0.167 RESID 295 (F): -4.288 -0.979 ----- -5.919 -3.238 0.256 RESID 296 (S): 0.968 ----- ----- -3.229 1.667 0.717 RESID 297 (A): 0.677 -0.530 ----- 0.539 -1.986 0.972 RESID 298 (L): 0.662 -0.080 ----- -3.087 -0.558 0.435 RESID 299 (L): -0.112 0.062 ----- ----- ----- 0.049 RESID 300 (E): -1.270 0.104 ----- -2.016 -0.881 0.213 RESID 301 (Y): -0.082 -0.030 ----- -2.709 ----- 0.320 RESID 302 (A): 2.961 -0.258 ----- 0.456 -0.052 0.471 RESID 303 (A): -0.940 0.145 ----- 0.789 1.106 0.424 RESID 304 (V): 0.254 0.526 ----- ----- ----- 0.193 RESID 305 (N): 2.545 -0.523 ----- -1.940 0.888 -0.309 RESID 306 (F): 0.012 -0.482 ----- -2.241 -0.983 0.026 RESID 307 (V): -2.394 0.481 ----- -1.937 1.653 0.184 RESID 308 (S): 1.439 0.177 ----- -1.755 1.145 -0.493 RESID 309 (R): 2.521 ----- ----- -0.126 0.592 0.629 RESID 310 (Q): 4.786 ----- ----- -1.067 1.902 0.334 RESID 311 (R): 3.173 -0.092 ----- -1.251 2.656 -0.321 RESID 312 (E): 3.155 0.329 ----- 1.437 ----- 0.707 RESID 313 (F): 0.155 -0.400 ----- -9.671 -0.191 -0.408 RESID 314 (G): 1.360 ----- 1.521 1.311 ----- 0.424 RESID 315 (G): 1.311 ----- ----- 1.649 ----- 0.008 RESID 316 (G): -2.398 ----- ----- 0.179 ----- -0.063 RESID 317 (G): 1.117 ----- ----- 2.299 ----- 0.085 DATA CS_STAT_INFO N RMS: 2.332 ppm Count: 99 Average Difference: -0.264 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 94 Average Difference: -0.102 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 2.216 ppm Count: 17 Average Difference: 0.667 +/- 2.178 ppm DATA CS_STAT_INFO CA RMS: 2.316 ppm Count: 90 Average Difference: 1.274 +/- 1.945 ppm DATA CS_STAT_INFO CB RMS: 1.895 ppm Count: 75 Average Difference: -0.690 +/- 1.777 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 99 Average Difference: -0.291 +/- 0.376 ppm