For BMRB entry 19380: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 109.115 0.942 RESID 232 (G): CA 45.411 45.411 45.218 0.193 RESID 232 (G): H 8.313 8.313 9.143 -0.830 RESID 233 (V): N 120.049 120.049 116.526 3.523 RESID 233 (V): HA 4.029 4.029 4.726 -0.697 RESID 233 (V): CA 62.498 62.498 61.691 0.806 RESID 233 (V): CB 32.687 32.687 32.819 -0.132 RESID 233 (V): H 7.866 7.866 8.542 -0.676 RESID 234 (F): N 124.212 124.212 121.293 2.919 RESID 234 (F): HA 4.617 4.617 4.950 -0.333 RESID 234 (F): CA 57.999 57.999 57.260 0.739 RESID 234 (F): CB 39.537 39.537 40.810 -1.273 RESID 234 (F): H 8.342 8.342 8.014 0.328 RESID 235 (G): N 111.312 111.312 111.879 -0.567 RESID 235 (G): CA 45.343 45.343 44.555 0.788 RESID 235 (G): H 8.189 8.189 7.229 0.960 RESID 236 (E): N 121.464 121.464 118.839 2.625 RESID 236 (E): HA 4.284 4.284 4.971 -0.687 RESID 236 (E): CA 56.450 56.450 55.589 0.861 RESID 236 (E): CB 30.569 30.569 31.823 -1.254 RESID 236 (E): H 8.222 8.222 8.522 -0.300 RESID 237 (R): N 124.006 124.006 122.685 1.321 RESID 237 (R): H 8.323 8.323 8.424 -0.101 RESID 238 (P): CA 63.221 63.221 62.437 0.784 RESID 238 (P): CB 32.087 32.087 32.212 -0.125 RESID 239 (I): N 122.235 122.235 116.083 6.152 RESID 239 (I): HA 4.101 4.101 4.022 0.079 RESID 239 (I): CA 61.230 61.230 61.469 -0.239 RESID 239 (I): CB 38.860 38.860 38.136 0.724 RESID 239 (I): H 8.177 8.177 7.868 0.309 RESID 240 (A): N 128.772 128.772 128.700 0.072 RESID 240 (A): CA 52.460 52.460 51.963 0.497 RESID 240 (A): CB 19.531 19.531 19.431 0.100 RESID 240 (A): H 8.328 8.328 8.173 0.155 RESID 241 (N): N 119.442 119.442 119.291 0.151 RESID 241 (N): CA 53.467 53.467 53.047 0.420 RESID 241 (N): CB 39.348 39.348 38.775 0.573 RESID 241 (N): H 8.422 8.422 8.464 -0.042 RESID 242 (T): N 114.938 114.938 116.500 -1.562 RESID 242 (T): HA 4.307 4.307 4.153 0.154 RESID 242 (T): CA 62.174 62.174 63.938 -1.764 RESID 242 (T): CB 69.932 69.932 69.238 0.694 RESID 242 (T): H 8.082 8.082 8.269 -0.187 RESID 243 (E): N 123.680 123.680 118.449 5.231 RESID 243 (E): HA 4.258 4.258 4.154 0.104 RESID 243 (E): CA 56.781 56.781 56.645 0.135 RESID 243 (E): CB 30.249 30.249 28.781 1.468 RESID 243 (E): H 8.371 8.371 8.237 0.134 RESID 244 (Y): N 122.144 122.144 120.079 2.065 RESID 244 (Y): HA 4.244 4.244 4.420 -0.176 RESID 244 (Y): CA 57.966 57.966 59.455 -1.489 RESID 244 (Y): CB 38.905 38.905 39.065 -0.160 RESID 244 (Y): H 8.167 8.167 7.990 0.177 RESID 245 (S): N 119.209 119.209 117.587 1.622 RESID 245 (S): HA 4.421 4.421 4.979 -0.558 RESID 245 (S): CA 58.339 58.339 57.041 1.298 RESID 245 (S): CB 64.151 64.151 64.750 -0.599 RESID 245 (S): H 8.212 8.212 8.016 0.196 RESID 246 (G): N 111.084 111.084 109.336 1.748 RESID 246 (G): CA 45.462 45.462 44.797 0.665 RESID 246 (G): H 7.773 7.773 8.009 -0.236 RESID 247 (D): N 121.192 121.192 120.208 0.984 RESID 247 (D): HA 4.572 4.572 4.189 0.383 RESID 247 (D): CA 54.485 54.485 54.615 -0.130 RESID 247 (D): CB 41.262 41.262 41.585 -0.323 RESID 247 (D): H 8.164 8.164 8.372 -0.208 RESID 248 (Y): N 121.775 121.775 122.263 -0.488 RESID 248 (Y): HA 4.457 4.457 4.199 0.258 RESID 248 (Y): CA 58.297 58.297 59.076 -0.779 RESID 248 (Y): CB 38.680 38.680 38.521 0.159 RESID 248 (Y): H 8.089 8.089 7.946 0.143 RESID 249 (A): N 125.380 125.380 119.035 6.345 RESID 249 (A): HA 4.533 4.533 4.515 0.018 RESID 249 (A): CA 52.742 52.742 51.738 1.004 RESID 249 (A): CB 19.157 19.157 20.597 -1.440 RESID 249 (A): H 8.070 8.070 7.519 0.551 RESID 250 (Q): N 119.783 119.783 117.899 1.884 RESID 250 (Q): HA 4.212 4.212 4.870 -0.658 RESID 250 (Q): CA 56.009 56.009 54.589 1.420 RESID 250 (Q): CB 29.327 29.327 31.839 -2.512 RESID 250 (Q): H 8.104 8.104 8.657 -0.553 RESID 251 (R): N 123.242 123.242 119.800 3.442 RESID 251 (R): HA 4.286 4.286 4.435 -0.149 RESID 251 (R): H 8.201 8.201 8.745 -0.544 RESID 252 (D): HA 4.639 4.639 4.477 0.162 RESID 252 (D): CA 54.426 54.426 56.103 -1.677 RESID 252 (D): CB 41.970 41.970 40.681 1.289 RESID 253 (D): N 122.466 122.466 118.455 4.011 RESID 253 (D): HA 4.550 4.550 4.481 0.069 RESID 253 (D): CA 54.992 54.992 55.568 -0.576 RESID 253 (D): CB 41.071 41.071 40.288 0.783 RESID 253 (D): H 8.357 8.357 8.677 -0.320 RESID 254 (A): N 123.795 123.795 122.417 1.378 RESID 254 (A): HA 4.255 4.255 4.206 0.049 RESID 254 (A): CA 53.297 53.297 53.851 -0.554 RESID 254 (A): CB 18.729 18.729 18.379 0.350 RESID 254 (A): H 8.163 8.163 7.540 0.623 RESID 255 (K): N 120.633 120.633 119.876 0.757 RESID 255 (K): HA 4.162 4.162 4.075 0.087 RESID 255 (K): CA 57.764 57.764 58.895 -1.131 RESID 255 (K): CB 32.685 32.685 32.259 0.426 RESID 255 (K): H 8.066 8.066 7.590 0.476 RESID 256 (D): N 120.534 120.534 119.284 1.250 RESID 256 (D): HA 4.534 4.534 4.599 -0.065 RESID 256 (D): CA 55.790 55.790 55.749 0.041 RESID 256 (D): H 8.256 8.256 7.985 0.271 RESID 257 (L): N 119.499 119.499 119.494 0.005 RESID 257 (L): HA 4.031 4.031 4.226 -0.195 RESID 257 (L): CA 56.320 56.320 56.259 0.061 RESID 257 (L): CB 41.589 41.589 41.329 0.260 RESID 257 (L): H 8.090 8.090 7.356 0.734 RESID 258 (S): N 113.507 113.507 114.821 -1.314 RESID 258 (S): HA 4.237 4.237 4.182 0.055 RESID 258 (S): CA 57.679 57.679 58.980 -1.301 RESID 258 (S): CB 63.566 63.566 62.981 0.585 RESID 258 (S): H 7.917 7.917 7.866 0.051 RESID 259 (A): N 123.418 123.418 126.012 -2.594 RESID 259 (A): HA 4.345 4.345 4.392 -0.047 RESID 259 (A): CA 52.098 52.098 52.141 -0.043 RESID 259 (A): CB 19.396 19.396 19.612 -0.216 RESID 259 (A): H 7.027 7.027 7.463 -0.436 RESID 260 (K): N 121.080 121.080 121.006 0.074 RESID 260 (K): HA 4.910 4.910 4.614 0.296 RESID 260 (K): CA 56.080 56.080 57.171 -1.091 RESID 260 (K): CB 33.089 33.089 32.525 0.564 RESID 260 (K): H 8.842 8.842 8.629 0.213 RESID 261 (I): N 120.615 120.615 125.025 -4.410 RESID 261 (I): HA 3.832 3.832 3.850 -0.018 RESID 261 (I): CA 65.344 65.344 65.290 0.054 RESID 261 (I): CB 38.132 38.132 37.750 0.382 RESID 261 (I): H 8.526 8.526 8.259 0.267 RESID 262 (E): N 124.074 124.074 119.564 4.510 RESID 262 (E): HA 3.987 3.987 3.808 0.179 RESID 262 (E): CA 59.694 59.694 58.605 1.089 RESID 262 (E): CB 29.039 29.039 28.374 0.665 RESID 262 (E): H 9.534 9.534 8.794 0.740 RESID 263 (S): N 115.833 115.833 114.317 1.516 RESID 263 (S): HA 4.349 4.349 4.307 0.042 RESID 263 (S): CA 60.178 60.178 60.026 0.152 RESID 263 (S): CB 64.041 64.041 63.152 0.889 RESID 263 (S): H 7.929 7.929 7.803 0.126 RESID 264 (M): N 120.055 120.055 118.105 1.950 RESID 264 (M): HA 4.238 4.238 4.572 -0.334 RESID 264 (M): H 7.651 7.651 7.424 0.227 RESID 265 (N): N 116.108 116.108 114.644 1.464 RESID 265 (N): HA 4.361 4.361 4.288 0.073 RESID 265 (N): CA 54.272 54.272 53.932 0.340 RESID 265 (N): CB 37.620 37.620 36.508 1.112 RESID 265 (N): H 7.876 7.876 7.769 0.107 RESID 266 (L): N 119.318 119.318 118.127 1.191 RESID 266 (L): HA 4.399 4.399 4.292 0.107 RESID 266 (L): CA 54.266 54.266 55.478 -1.212 RESID 266 (L): CB 43.892 43.892 42.672 1.220 RESID 266 (L): H 8.625 8.625 7.961 0.664 RESID 267 (S): N 120.886 120.886 117.096 3.790 RESID 267 (S): HA 4.206 4.206 4.370 -0.164 RESID 267 (S): CA 58.963 58.963 58.088 0.875 RESID 267 (S): CB 63.245 63.245 65.032 -1.787 RESID 267 (S): H 10.436 10.436 8.850 1.586 RESID 268 (A): N 125.713 125.713 130.532 -4.819 RESID 268 (A): HA 4.174 4.174 4.176 -0.002 RESID 268 (A): CA 56.075 56.075 54.730 1.345 RESID 268 (A): CB 17.940 17.940 18.843 -0.903 RESID 268 (A): H 8.709 8.709 8.909 -0.200 RESID 269 (R): N 116.701 116.701 118.015 -1.314 RESID 269 (R): HA 4.103 4.103 4.119 -0.016 RESID 269 (R): CA 59.536 59.536 58.321 1.215 RESID 269 (R): CB 29.883 29.883 29.195 0.688 RESID 269 (R): H 8.452 8.452 8.031 0.421 RESID 270 (C): N 121.875 121.875 117.969 3.906 RESID 270 (C): HA 4.026 4.026 4.211 -0.185 RESID 270 (C): CA 62.503 62.503 62.278 0.225 RESID 270 (C): CB 26.925 26.925 26.312 0.613 RESID 270 (C): H 7.600 7.600 7.710 -0.110 RESID 271 (F): N 118.907 118.907 121.071 -2.164 RESID 271 (F): HA 3.780 3.780 4.152 -0.372 RESID 271 (F): CA 62.526 62.526 61.407 1.119 RESID 271 (F): CB 39.345 39.345 39.191 0.154 RESID 271 (F): H 8.982 8.982 7.765 1.217 RESID 272 (N): N 116.571 116.571 117.664 -1.093 RESID 272 (N): HA 4.214 4.214 4.475 -0.261 RESID 272 (N): CA 56.645 56.645 56.466 0.179 RESID 272 (N): CB 38.451 38.451 38.478 -0.027 RESID 272 (N): H 8.791 8.791 8.706 0.085 RESID 273 (C): N 117.576 117.576 119.891 -2.315 RESID 273 (C): HA 4.189 4.189 4.106 0.083 RESID 273 (C): CA 62.465 62.465 62.708 -0.243 RESID 273 (C): CB 26.474 26.474 27.919 -1.446 RESID 273 (C): H 7.483 7.483 7.586 -0.103 RESID 274 (L): N 118.779 118.779 120.877 -2.098 RESID 274 (L): HA 3.983 3.983 3.761 0.222 RESID 274 (L): CA 56.598 56.598 57.868 -1.270 RESID 274 (L): CB 41.839 41.839 41.508 0.331 RESID 274 (L): H 7.122 7.122 7.740 -0.618 RESID 275 (D): N 121.170 121.170 117.475 3.695 RESID 275 (D): HA 4.084 4.084 4.057 0.027 RESID 275 (D): CA 57.349 57.349 57.139 0.210 RESID 275 (D): CB 43.084 43.084 40.575 2.509 RESID 275 (D): H 8.736 8.736 8.211 0.525 RESID 276 (K): N 117.184 117.184 118.600 -1.416 RESID 276 (K): HA 4.042 4.042 4.149 -0.107 RESID 276 (K): CA 58.516 58.516 57.780 0.736 RESID 276 (K): CB 32.087 32.087 32.480 -0.393 RESID 276 (K): H 7.873 7.873 7.436 0.437 RESID 277 (I): N 111.434 111.434 112.967 -1.533 RESID 277 (I): HA 4.553 4.553 4.171 0.382 RESID 277 (I): CA 61.255 61.255 62.171 -0.916 RESID 277 (I): CB 37.994 37.994 38.309 -0.315 RESID 277 (I): H 6.951 6.951 7.533 -0.582 RESID 278 (G): N 110.193 110.193 108.241 1.952 RESID 278 (G): CA 45.897 45.897 44.795 1.102 RESID 278 (G): H 7.704 7.704 7.446 0.258 RESID 279 (I): N 122.450 122.450 122.871 -0.421 RESID 279 (I): HA 3.902 3.902 3.849 0.053 RESID 279 (I): CA 61.185 61.185 62.018 -0.833 RESID 279 (I): CB 36.251 36.251 36.818 -0.567 RESID 279 (I): H 7.428 7.428 7.912 -0.484 RESID 280 (K): N 127.058 127.058 122.859 4.199 RESID 280 (K): HA 4.335 4.335 4.094 0.241 RESID 280 (K): CA 57.172 57.172 56.466 0.706 RESID 280 (K): CB 28.810 28.810 33.146 -4.336 RESID 280 (K): H 9.492 9.492 7.584 1.908 RESID 281 (Y): N 121.504 121.504 114.454 7.050 RESID 281 (Y): HA 5.385 5.385 5.078 0.307 RESID 281 (Y): CA 56.978 56.978 56.316 0.662 RESID 281 (Y): CB 42.226 42.226 40.876 1.350 RESID 281 (Y): H 9.048 9.048 7.248 1.800 RESID 282 (V): N 124.328 124.328 122.621 1.707 RESID 282 (V): HA 3.396 3.396 3.725 -0.329 RESID 282 (V): CA 67.157 67.157 66.951 0.206 RESID 282 (V): CB 32.199 32.199 31.549 0.650 RESID 282 (V): H 9.168 9.168 9.075 0.093 RESID 283 (G): N 104.049 104.049 107.863 -3.814 RESID 283 (G): CA 48.390 48.390 47.942 0.448 RESID 283 (G): H 8.949 8.949 8.711 0.238 RESID 284 (E): N 117.609 117.609 121.937 -4.328 RESID 284 (E): HA 3.900 3.900 4.173 -0.273 RESID 284 (E): CA 59.978 59.978 59.120 0.858 RESID 284 (E): CB 30.941 30.941 29.136 1.805 RESID 284 (E): H 7.669 7.669 7.569 0.100 RESID 285 (L): N 116.945 116.945 120.690 -3.745 RESID 285 (L): HA 4.203 4.203 4.048 0.155 RESID 285 (L): CA 57.098 57.098 57.920 -0.822 RESID 285 (L): CB 42.620 42.620 42.096 0.524 RESID 285 (L): H 7.433 7.433 7.995 -0.562 RESID 286 (V): N 118.498 118.498 118.668 -0.170 RESID 286 (V): HA 3.895 3.895 3.754 0.141 RESID 286 (V): CA 64.261 64.261 66.818 -2.557 RESID 286 (V): CB 31.886 31.886 32.162 -0.276 RESID 286 (V): H 6.921 6.921 8.231 -1.310 RESID 287 (L): N 116.687 116.687 118.645 -1.958 RESID 287 (L): HA 4.062 4.062 4.225 -0.163 RESID 287 (L): CA 55.996 55.996 55.855 0.141 RESID 287 (L): CB 43.645 43.645 42.148 1.497 RESID 287 (L): H 6.993 6.993 8.308 -1.315 RESID 288 (M): N 120.843 120.843 120.543 0.300 RESID 288 (M): HA 4.402 4.402 4.303 0.099 RESID 288 (M): CA 56.789 56.789 55.125 1.664 RESID 288 (M): CB 34.830 34.830 31.151 3.679 RESID 288 (M): H 7.253 7.253 7.694 -0.441 RESID 289 (S): N 118.474 118.474 118.751 -0.277 RESID 289 (S): HA 4.614 4.614 4.276 0.338 RESID 289 (S): CA 56.946 56.946 59.236 -2.291 RESID 289 (S): CB 65.642 65.642 64.169 1.473 RESID 289 (S): H 8.786 8.786 7.888 0.898 RESID 290 (E): N 122.996 122.996 124.689 -1.693 RESID 290 (E): HA 3.958 3.958 3.954 0.004 RESID 290 (E): CA 60.482 60.482 60.362 0.120 RESID 290 (E): CB 30.011 30.011 29.864 0.147 RESID 290 (E): H 9.033 9.033 9.053 -0.020 RESID 291 (E): N 117.079 117.079 118.367 -1.288 RESID 291 (E): HA 3.863 3.863 4.060 -0.197 RESID 291 (E): CA 59.707 59.707 59.300 0.407 RESID 291 (E): CB 29.375 29.375 29.331 0.044 RESID 291 (E): H 8.461 8.461 8.591 -0.130 RESID 292 (E): N 121.622 121.622 119.032 2.590 RESID 292 (E): HA 3.926 3.926 4.102 -0.176 RESID 292 (E): CA 59.165 59.165 58.615 0.550 RESID 292 (E): CB 30.127 30.127 29.377 0.750 RESID 292 (E): H 7.828 7.828 7.813 0.015 RESID 293 (L): N 122.422 122.422 121.564 0.858 RESID 293 (L): HA 4.163 4.163 4.142 0.021 RESID 293 (L): CA 58.416 58.416 57.743 0.673 RESID 293 (L): CB 42.603 42.603 42.179 0.424 RESID 293 (L): H 8.384 8.384 8.455 -0.071 RESID 294 (K): N 115.705 115.705 117.791 -2.086 RESID 294 (K): HA 3.818 3.818 3.931 -0.113 RESID 294 (K): CA 59.223 59.223 57.799 1.424 RESID 294 (K): CB 32.977 32.977 31.892 1.085 RESID 294 (K): H 8.196 8.196 8.408 -0.212 RESID 295 (G): N 105.521 105.521 105.814 -0.293 RESID 295 (G): CA 44.915 44.915 44.496 0.419 RESID 295 (G): H 7.477 7.477 7.709 -0.232 RESID 296 (V): N 124.484 124.484 118.892 5.592 RESID 296 (V): HA 3.688 3.688 3.985 -0.297 RESID 296 (V): CA 64.080 64.080 62.371 1.709 RESID 296 (V): CB 32.188 32.188 32.302 -0.114 RESID 296 (V): H 7.086 7.086 7.125 -0.039 RESID 297 (K): N 130.868 130.868 123.906 6.962 RESID 297 (K): HA 3.925 3.925 4.353 -0.428 RESID 297 (K): CA 58.613 58.613 57.577 1.036 RESID 297 (K): CB 32.168 32.168 32.778 -0.610 RESID 297 (K): H 8.373 8.373 8.716 -0.343 RESID 298 (N): N 117.231 117.231 117.509 -0.278 RESID 298 (N): HA 4.310 4.310 4.827 -0.517 RESID 298 (N): CA 55.135 55.135 52.770 2.365 RESID 298 (N): CB 36.738 36.738 38.327 -1.589 RESID 298 (N): H 8.862 8.862 8.168 0.694 RESID 299 (M): N 122.013 122.013 120.285 1.728 RESID 299 (M): HA 4.637 4.637 4.308 0.329 RESID 299 (M): CA 56.056 56.056 55.952 0.104 RESID 299 (M): CB 32.369 32.369 32.687 -0.318 RESID 299 (M): H 7.892 7.892 8.235 -0.343 RESID 300 (G): N 115.564 115.564 104.486 11.078 RESID 300 (G): H 8.060 8.060 7.666 0.394 RESID 301 (K): HA 4.080 4.080 3.966 0.114 RESID 301 (K): CA 60.049 60.049 59.539 0.510 RESID 301 (K): CB 32.865 32.865 32.411 0.454 RESID 302 (K): N 117.891 117.891 118.631 -0.740 RESID 302 (K): HA 4.229 4.229 4.187 0.042 RESID 302 (K): CA 59.946 59.946 58.961 0.985 RESID 302 (K): CB 32.163 32.163 31.506 0.657 RESID 302 (K): H 8.411 8.411 8.550 -0.139 RESID 303 (S): N 118.292 118.292 116.947 1.345 RESID 303 (S): HA 4.470 4.470 4.312 0.158 RESID 303 (S): CA 58.676 58.676 61.531 -2.855 RESID 303 (S): CB 64.022 64.022 62.985 1.037 RESID 303 (S): H 7.862 7.862 8.071 -0.209 RESID 304 (Y): N 124.601 124.601 122.960 1.641 RESID 304 (Y): HA 3.993 3.993 4.177 -0.184 RESID 304 (Y): CA 62.840 62.840 61.562 1.278 RESID 304 (Y): CB 38.111 38.111 38.686 -0.575 RESID 304 (Y): H 8.317 8.317 8.473 -0.156 RESID 305 (D): N 119.911 119.911 118.945 0.966 RESID 305 (D): HA 4.208 4.208 4.267 -0.059 RESID 305 (D): CA 57.475 57.475 58.108 -0.633 RESID 305 (D): CB 40.059 40.059 40.852 -0.793 RESID 305 (D): H 8.735 8.735 7.953 0.782 RESID 306 (E): N 121.824 121.824 119.390 2.434 RESID 306 (E): HA 4.087 4.087 4.053 0.034 RESID 306 (E): CA 59.651 59.651 58.767 0.885 RESID 306 (E): CB 29.867 29.867 29.346 0.521 RESID 306 (E): H 7.685 7.685 8.145 -0.460 RESID 307 (I): N 121.131 121.131 121.992 -0.861 RESID 307 (I): HA 3.573 3.573 3.507 0.066 RESID 307 (I): CA 64.250 64.250 64.952 -0.702 RESID 307 (I): CB 38.330 38.330 37.677 0.653 RESID 307 (I): H 7.913 7.913 8.106 -0.193 RESID 308 (A): N 123.780 123.780 121.079 2.701 RESID 308 (A): HA 4.275 4.275 3.728 0.547 RESID 308 (A): CA 55.502 55.502 55.286 0.216 RESID 308 (A): CB 17.311 17.311 18.012 -0.701 RESID 308 (A): H 8.841 8.841 8.178 0.663 RESID 309 (E): N 120.518 120.518 118.069 2.449 RESID 309 (E): HA 4.051 4.051 4.072 -0.021 RESID 309 (E): CA 59.445 59.445 59.124 0.321 RESID 309 (E): CB 29.561 29.561 29.604 -0.043 RESID 309 (E): H 8.063 8.063 8.247 -0.184 RESID 310 (K): N 120.455 120.455 120.251 0.204 RESID 310 (K): HA 4.171 4.171 4.148 0.023 RESID 310 (K): CA 58.771 58.771 58.646 0.125 RESID 310 (K): CB 32.029 32.029 32.546 -0.517 RESID 310 (K): H 7.838 7.838 8.098 -0.260 RESID 311 (L): N 120.772 120.772 121.440 -0.668 RESID 311 (L): HA 3.955 3.955 3.953 0.002 RESID 311 (L): CA 58.484 58.484 57.906 0.578 RESID 311 (L): CB 39.768 39.768 41.328 -1.560 RESID 311 (L): H 8.711 8.711 8.461 0.250 RESID 312 (N): N 118.930 118.930 117.886 1.044 RESID 312 (N): HA 4.061 4.061 4.470 -0.409 RESID 312 (N): CA 57.788 57.788 55.787 2.001 RESID 312 (N): CB 39.052 39.052 38.131 0.921 RESID 312 (N): H 7.885 7.885 8.121 -0.236 RESID 313 (D): N 122.333 122.333 120.371 1.962 RESID 313 (D): HA 4.357 4.357 4.419 -0.062 RESID 313 (D): CA 57.478 57.478 56.445 1.033 RESID 313 (D): CB 40.747 40.747 40.848 -0.101 RESID 313 (D): H 8.239 8.239 7.930 0.309 RESID 314 (L): N 119.010 119.010 118.529 0.481 RESID 314 (L): HA 4.259 4.259 4.110 0.149 RESID 314 (L): CA 55.795 55.795 56.396 -0.601 RESID 314 (L): CB 43.881 43.881 42.644 1.237 RESID 314 (L): H 7.614 7.614 7.556 0.058 RESID 315 (G): N 104.954 104.954 104.584 0.370 RESID 315 (G): CA 44.069 44.069 44.926 -0.857 RESID 315 (G): H 7.692 7.692 7.910 -0.218 RESID 316 (Y): N 119.450 119.450 122.664 -3.214 RESID 316 (Y): HA 4.719 4.719 5.028 -0.309 RESID 316 (Y): CA 55.137 55.137 54.200 0.937 RESID 316 (Y): CB 40.190 40.190 40.382 -0.192 RESID 316 (Y): H 7.928 7.928 7.550 0.378 RESID 317 (P): HA 4.320 4.320 4.278 0.042 RESID 317 (P): CA 62.821 62.821 62.277 0.544 RESID 317 (P): CB 31.673 31.673 32.681 -1.008 RESID 318 (V): N 123.901 123.901 124.961 -1.060 RESID 318 (V): HA 3.827 3.827 3.222 0.605 RESID 318 (V): CA 64.988 64.988 64.215 0.773 RESID 318 (V): CB 31.780 31.780 31.944 -0.164 RESID 318 (V): H 9.153 9.153 7.945 1.208 RESID 319 (G): N 115.851 115.851 116.360 -0.509 RESID 319 (G): CA 45.032 45.032 45.151 -0.119 RESID 319 (G): H 9.247 9.247 8.553 0.694 RESID 320 (T): N 119.753 119.753 119.435 0.318 RESID 320 (T): HA 4.166 4.166 4.349 -0.183 RESID 320 (T): CA 64.537 64.537 63.991 0.546 RESID 320 (T): CB 69.713 69.713 67.458 2.255 RESID 320 (T): H 8.026 8.026 7.903 0.123 RESID 321 (E): N 129.217 129.217 128.035 1.182 RESID 321 (E): HA 4.462 4.462 4.579 -0.117 RESID 321 (E): CA 55.825 55.825 56.016 -0.191 RESID 321 (E): CB 30.777 30.777 28.779 1.998 RESID 321 (E): H 8.775 8.775 8.428 0.347 RESID 322 (L): N 127.196 127.196 118.609 8.587 RESID 322 (L): HA 4.585 4.585 4.733 -0.148 RESID 322 (L): CA 54.328 54.328 55.093 -0.764 RESID 322 (L): CB 43.890 43.890 42.566 1.324 RESID 322 (L): H 8.497 8.497 8.030 0.467 RESID 323 (S): N 121.633 121.633 116.170 5.463 RESID 323 (S): HA 4.738 4.738 4.715 0.024 RESID 323 (S): CA 56.957 56.957 57.160 -0.203 RESID 323 (S): CB 62.654 62.654 63.673 -1.019 RESID 323 (S): H 9.063 9.063 7.883 1.180 RESID 324 (P): HA 4.207 4.207 4.594 -0.387 RESID 324 (P): CA 66.415 66.415 63.178 3.237 RESID 324 (P): CB 31.582 31.582 32.524 -0.942 RESID 325 (E): N 118.015 118.015 119.783 -1.768 RESID 325 (E): HA 4.104 4.104 3.889 0.215 RESID 325 (E): CA 60.257 60.257 59.410 0.847 RESID 325 (E): CB 29.004 29.004 28.740 0.264 RESID 325 (E): H 8.816 8.816 8.807 0.009 RESID 326 (Q): N 122.150 122.150 117.483 4.667 RESID 326 (Q): HA 4.087 4.087 4.065 0.022 RESID 326 (Q): CA 58.867 58.867 57.928 0.939 RESID 326 (Q): CB 29.481 29.481 27.731 1.750 RESID 326 (Q): H 7.906 7.906 8.502 -0.596 RESID 327 (R): N 121.206 121.206 120.462 0.744 RESID 327 (R): HA 3.748 3.748 4.028 -0.280 RESID 327 (R): CA 60.546 60.546 58.783 1.763 RESID 327 (R): CB 30.358 30.358 29.322 1.036 RESID 327 (R): H 8.752 8.752 8.528 0.224 RESID 328 (E): N 119.292 119.292 120.005 -0.713 RESID 328 (E): HA 4.045 4.045 4.065 -0.020 RESID 328 (E): CA 59.383 59.383 59.409 -0.026 RESID 328 (E): CB 29.376 29.376 28.477 0.899 RESID 328 (E): H 8.134 8.134 7.900 0.234 RESID 329 (S): N 114.822 114.822 116.889 -2.067 RESID 329 (S): HA 4.153 4.153 4.211 -0.058 RESID 329 (S): CA 61.575 61.575 60.867 0.708 RESID 329 (S): CB 62.999 62.999 62.903 0.096 RESID 329 (S): H 8.019 8.019 7.567 0.452 RESID 330 (L): N 124.262 124.262 123.900 0.362 RESID 330 (L): HA 4.088 4.088 3.958 0.130 RESID 330 (L): CA 58.055 58.055 58.223 -0.168 RESID 330 (L): CB 41.531 41.531 41.714 -0.183 RESID 330 (L): H 8.065 8.065 7.985 0.080 RESID 331 (K): N 119.787 119.787 118.988 0.799 RESID 331 (K): HA 3.777 3.777 3.888 -0.111 RESID 331 (K): CA 60.542 60.542 59.716 0.826 RESID 331 (K): CB 32.460 32.460 32.095 0.365 RESID 331 (K): H 8.301 8.301 8.239 0.062 RESID 332 (K): N 118.371 118.371 119.049 -0.678 RESID 332 (K): HA 4.051 4.051 4.051 0.000 RESID 332 (K): CA 59.287 59.287 58.670 0.617 RESID 332 (K): CB 32.330 32.330 32.307 0.023 RESID 332 (K): H 7.949 7.949 7.787 0.162 RESID 333 (R): N 121.162 121.162 119.152 2.010 RESID 333 (R): HA 3.996 3.996 4.152 -0.156 RESID 333 (R): CA 59.384 59.384 57.973 1.411 RESID 333 (R): CB 30.267 30.267 29.848 0.419 RESID 333 (R): H 7.861 7.861 7.868 -0.007 RESID 334 (L): N 119.003 119.003 121.516 -2.513 RESID 334 (L): HA 3.809 3.809 4.025 -0.216 RESID 334 (L): CA 57.483 57.483 57.951 -0.468 RESID 334 (L): CB 40.927 40.927 41.970 -1.043 RESID 334 (L): H 8.147 8.147 8.615 -0.468 RESID 335 (E): N 120.234 120.234 117.469 2.765 RESID 335 (E): HA 4.012 4.012 3.990 0.022 RESID 335 (E): CA 59.212 59.212 58.876 0.337 RESID 335 (E): CB 29.659 29.659 29.576 0.083 RESID 335 (E): H 7.987 7.987 7.942 0.045 RESID 336 (K): N 118.859 118.859 116.234 2.625 RESID 336 (K): HA 4.222 4.222 4.401 -0.179 RESID 336 (K): CA 57.780 57.780 54.508 3.272 RESID 336 (K): CB 32.314 32.314 32.156 0.158 RESID 336 (K): H 7.516 7.516 7.443 0.073 RESID 337 (L): N 120.668 120.668 121.260 -0.592 RESID 337 (L): HA 4.112 4.112 3.963 0.149 RESID 337 (L): CA 56.784 56.784 57.530 -0.746 RESID 337 (L): CB 41.913 41.913 42.060 -0.147 RESID 337 (L): H 7.502 7.502 7.810 -0.308 RESID 338 (E): N 118.940 118.940 115.179 3.761 RESID 338 (E): HA 4.324 4.324 4.450 -0.126 RESID 338 (E): CA 56.672 56.672 55.000 1.672 RESID 338 (E): CB 30.780 30.780 31.416 -0.636 RESID 338 (E): H 7.670 7.670 7.859 -0.189 RESID 339 (D): N 122.178 122.178 121.733 0.445 RESID 339 (D): HA 4.626 4.626 4.613 0.013 RESID 339 (D): CA 54.801 54.801 55.120 -0.319 RESID 339 (D): CB 41.251 41.251 41.404 -0.153 RESID 339 (D): H 8.042 8.042 8.590 -0.548 RESID 340 (K): N 122.889 122.889 123.125 -0.236 RESID 340 (K): HA 4.371 4.371 4.390 -0.019 RESID 340 (K): CA 56.560 56.560 56.632 -0.072 RESID 340 (K): CB 32.807 32.807 33.582 -0.775 RESID 340 (K): H 8.309 8.309 8.607 -0.298 RESID 341 (G): N 110.423 110.423 107.070 3.353 RESID 341 (G): CA 45.586 45.586 44.874 0.712 RESID 341 (G): H 8.452 8.452 8.281 0.171 RESID 342 (G): N 109.655 109.655 107.455 2.200 RESID 342 (G): CA 45.463 45.463 45.112 0.351 RESID 342 (G): H 8.305 8.305 8.033 0.272 RESID 343 (N): N 119.720 119.720 117.435 2.285 RESID 343 (N): CA 53.210 53.210 52.546 0.664 RESID 343 (N): CB 39.578 39.578 41.565 -1.987 RESID 343 (N): H 8.364 8.364 8.950 -0.586 N HA C CA CB H RESID 233 (V): 3.523 -0.697 ----- 0.806 -0.132 -0.676 RESID 234 (F): 2.919 -0.333 ----- 0.739 -1.273 0.328 RESID 235 (G): -0.567 ----- ----- 0.788 ----- 0.960 RESID 236 (E): 2.625 -0.687 ----- 0.861 -1.254 -0.300 RESID 237 (R): 1.321 ----- ----- ----- ----- -0.101 RESID 238 (P): ----- ----- ----- 0.784 -0.125 ----- RESID 239 (I): 6.152 0.079 ----- -0.239 0.724 0.309 RESID 240 (A): 0.072 ----- ----- 0.497 0.100 0.155 RESID 241 (N): 0.151 ----- ----- 0.420 0.573 -0.042 RESID 242 (T): -1.562 0.154 ----- -1.764 0.694 -0.187 RESID 243 (E): 5.231 0.104 ----- 0.135 1.468 0.134 RESID 244 (Y): 2.065 -0.176 ----- -1.489 -0.160 0.177 RESID 245 (S): 1.622 -0.558 ----- 1.298 -0.599 0.196 RESID 246 (G): 1.748 ----- ----- 0.665 ----- -0.236 RESID 247 (D): 0.984 0.383 ----- -0.130 -0.323 -0.208 RESID 248 (Y): -0.488 0.258 ----- -0.779 0.159 0.143 RESID 249 (A): 6.345 0.018 ----- 1.004 -1.440 0.551 RESID 250 (Q): 1.884 -0.658 ----- 1.420 -2.512 -0.553 RESID 251 (R): 3.442 -0.149 ----- ----- ----- -0.544 RESID 252 (D): ----- 0.162 ----- -1.677 1.289 ----- RESID 253 (D): 4.011 0.069 ----- -0.576 0.783 -0.320 RESID 254 (A): 1.378 0.049 ----- -0.554 0.350 0.623 RESID 255 (K): 0.757 0.087 ----- -1.131 0.426 0.476 RESID 256 (D): 1.250 -0.065 ----- 0.041 ----- 0.271 RESID 257 (L): 0.005 -0.195 ----- 0.061 0.260 0.734 RESID 258 (S): -1.314 0.055 ----- -1.301 0.585 0.051 RESID 259 (A): -2.594 -0.047 ----- -0.043 -0.216 -0.436 RESID 260 (K): 0.074 0.296 ----- -1.091 0.564 0.213 RESID 261 (I): -4.410 -0.018 ----- 0.054 0.382 0.267 RESID 262 (E): 4.510 0.179 ----- 1.089 0.665 0.740 RESID 263 (S): 1.516 0.042 ----- 0.152 0.889 0.126 RESID 264 (M): 1.950 -0.334 ----- ----- ----- 0.227 RESID 265 (N): 1.464 0.073 ----- 0.340 1.112 0.107 RESID 266 (L): 1.191 0.107 ----- -1.212 1.220 0.664 RESID 267 (S): 3.790 -0.164 ----- 0.875 -1.787 1.586 RESID 268 (A): -4.819 -0.002 ----- 1.345 -0.903 -0.200 RESID 269 (R): -1.314 -0.016 ----- 1.215 0.688 0.421 RESID 270 (C): 3.906 -0.185 ----- 0.225 0.613 -0.110 RESID 271 (F): -2.164 -0.372 ----- 1.119 0.154 1.217 RESID 272 (N): -1.093 -0.261 ----- 0.179 -0.027 0.085 RESID 273 (C): -2.315 0.083 ----- -0.243 -1.446 -0.103 RESID 274 (L): -2.098 0.222 ----- -1.270 0.331 -0.618 RESID 275 (D): 3.695 0.027 ----- 0.210 2.509 0.525 RESID 276 (K): -1.416 -0.107 ----- 0.736 -0.393 0.437 RESID 277 (I): -1.533 0.382 ----- -0.916 -0.315 -0.582 RESID 278 (G): 1.952 ----- ----- 1.102 ----- 0.258 RESID 279 (I): -0.421 0.053 ----- -0.833 -0.567 -0.484 RESID 280 (K): 4.199 0.241 ----- 0.706 -4.336 1.908 RESID 281 (Y): 7.050 0.307 ----- 0.662 1.350 1.800 RESID 282 (V): 1.707 -0.329 ----- 0.206 0.650 0.093 RESID 283 (G): -3.814 ----- ----- 0.448 ----- 0.238 RESID 284 (E): -4.328 -0.273 ----- 0.858 1.805 0.100 RESID 285 (L): -3.745 0.155 ----- -0.822 0.524 -0.562 RESID 286 (V): -0.170 0.141 ----- -2.557 -0.276 -1.310 RESID 287 (L): -1.958 -0.163 ----- 0.141 1.497 -1.315 RESID 288 (M): 0.300 0.099 ----- 1.664 3.679 -0.441 RESID 289 (S): -0.277 0.338 ----- -2.291 1.473 0.898 RESID 290 (E): -1.693 0.004 ----- 0.120 0.147 -0.020 RESID 291 (E): -1.288 -0.197 ----- 0.407 0.044 -0.130 RESID 292 (E): 2.590 -0.176 ----- 0.550 0.750 0.015 RESID 293 (L): 0.858 0.021 ----- 0.673 0.424 -0.071 RESID 294 (K): -2.086 -0.113 ----- 1.424 1.085 -0.212 RESID 295 (G): -0.293 ----- ----- 0.419 ----- -0.232 RESID 296 (V): 5.592 -0.297 ----- 1.709 -0.114 -0.039 RESID 297 (K): 6.962 -0.428 ----- 1.036 -0.610 -0.343 RESID 298 (N): -0.278 -0.517 ----- 2.365 -1.589 0.694 RESID 299 (M): 1.728 0.329 ----- 0.104 -0.318 -0.343 RESID 300 (G): 11.078 ----- ----- ----- ----- 0.394 RESID 301 (K): ----- 0.114 ----- 0.510 0.454 ----- RESID 302 (K): -0.740 0.042 ----- 0.985 0.657 -0.139 RESID 303 (S): 1.345 0.158 ----- -2.855 1.037 -0.209 RESID 304 (Y): 1.641 -0.184 ----- 1.278 -0.575 -0.156 RESID 305 (D): 0.966 -0.059 ----- -0.633 -0.793 0.782 RESID 306 (E): 2.434 0.034 ----- 0.885 0.521 -0.460 RESID 307 (I): -0.861 0.066 ----- -0.702 0.653 -0.193 RESID 308 (A): 2.701 0.547 ----- 0.216 -0.701 0.663 RESID 309 (E): 2.449 -0.021 ----- 0.321 -0.043 -0.184 RESID 310 (K): 0.204 0.023 ----- 0.125 -0.517 -0.260 RESID 311 (L): -0.668 0.002 ----- 0.578 -1.560 0.250 RESID 312 (N): 1.044 -0.409 ----- 2.001 0.921 -0.236 RESID 313 (D): 1.962 -0.062 ----- 1.033 -0.101 0.309 RESID 314 (L): 0.481 0.149 ----- -0.601 1.237 0.058 RESID 315 (G): 0.370 ----- ----- -0.857 ----- -0.218 RESID 316 (Y): -3.214 -0.309 ----- 0.937 -0.192 0.378 RESID 317 (P): ----- 0.042 ----- 0.544 -1.008 ----- RESID 318 (V): -1.060 0.605 ----- 0.773 -0.164 1.208 RESID 319 (G): -0.509 ----- ----- -0.119 ----- 0.694 RESID 320 (T): 0.318 -0.183 ----- 0.546 2.255 0.123 RESID 321 (E): 1.182 -0.117 ----- -0.191 1.998 0.347 RESID 322 (L): 8.587 -0.148 ----- -0.764 1.324 0.467 RESID 323 (S): 5.463 0.024 ----- -0.203 -1.019 1.180 RESID 324 (P): ----- -0.387 ----- 3.237 -0.942 ----- RESID 325 (E): -1.768 0.215 ----- 0.847 0.264 0.009 RESID 326 (Q): 4.667 0.022 ----- 0.939 1.750 -0.596 RESID 327 (R): 0.744 -0.280 ----- 1.763 1.036 0.224 RESID 328 (E): -0.713 -0.020 ----- -0.026 0.899 0.234 RESID 329 (S): -2.067 -0.058 ----- 0.708 0.096 0.452 RESID 330 (L): 0.362 0.130 ----- -0.168 -0.183 0.080 RESID 331 (K): 0.799 -0.111 ----- 0.826 0.365 0.062 RESID 332 (K): -0.678 0.000 ----- 0.617 0.023 0.162 RESID 333 (R): 2.010 -0.156 ----- 1.411 0.419 -0.007 RESID 334 (L): -2.513 -0.216 ----- -0.468 -1.043 -0.468 RESID 335 (E): 2.765 0.022 ----- 0.337 0.083 0.045 RESID 336 (K): 2.625 -0.179 ----- 3.272 0.158 0.073 RESID 337 (L): -0.592 0.149 ----- -0.746 -0.147 -0.308 RESID 338 (E): 3.761 -0.126 ----- 1.672 -0.636 -0.189 RESID 339 (D): 0.445 0.013 ----- -0.319 -0.153 -0.548 RESID 340 (K): -0.236 -0.019 ----- -0.072 -0.775 -0.298 RESID 341 (G): 3.353 ----- ----- 0.712 ----- 0.171 RESID 342 (G): 2.200 ----- ----- 0.351 ----- 0.272 RESID 343 (N): 2.285 ----- ----- 0.664 -1.987 -0.586 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 107 Average Difference: -1.010 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 115 Average Difference: 0.027 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 108 Average Difference: -0.280 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 97 Average Difference: -0.133 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 107 Average Difference: -0.091 +/- 0.543 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 112.111 -2.054 RESID 232 (G): CA 45.411 45.411 45.604 -0.193 RESID 232 (G): H 8.313 8.313 8.252 0.061 RESID 233 (V): N 120.049 120.049 118.603 1.446 RESID 233 (V): HA 4.029 4.029 4.714 -0.685 RESID 233 (V): CA 62.498 62.498 61.276 1.222 RESID 233 (V): CB 32.687 32.687 34.472 -1.785 RESID 233 (V): H 7.866 7.866 7.907 -0.041 RESID 234 (F): N 124.212 124.212 126.214 -2.002 RESID 234 (F): HA 4.617 4.617 5.037 -0.420 RESID 234 (F): CA 57.999 57.999 57.399 0.600 RESID 234 (F): CB 39.537 39.537 41.831 -2.295 RESID 234 (F): H 8.342 8.342 8.453 -0.111 RESID 235 (G): N 111.312 111.312 111.225 0.087 RESID 235 (G): CA 45.343 45.343 45.086 0.258 RESID 235 (G): H 8.189 8.189 7.269 0.920 RESID 236 (E): N 121.464 121.464 118.247 3.217 RESID 236 (E): HA 4.284 4.284 4.465 -0.181 RESID 236 (E): CA 56.450 56.450 55.182 1.268 RESID 236 (E): CB 30.569 30.569 32.783 -2.214 RESID 236 (E): H 8.222 8.222 8.522 -0.300 RESID 237 (R): N 124.006 124.006 122.299 1.707 RESID 237 (R): H 8.323 8.323 8.363 -0.040 RESID 238 (P): CA 63.221 63.221 62.242 0.979 RESID 238 (P): CB 32.087 32.087 32.168 -0.081 RESID 239 (I): N 122.235 122.235 120.319 1.916 RESID 239 (I): HA 4.101 4.101 3.989 0.112 RESID 239 (I): CA 61.230 61.230 60.851 0.379 RESID 239 (I): CB 38.860 38.860 37.202 1.658 RESID 239 (I): H 8.177 8.177 8.152 0.025 RESID 240 (A): N 128.772 128.772 129.961 -1.189 RESID 240 (A): CA 52.460 52.460 52.037 0.423 RESID 240 (A): CB 19.531 19.531 19.798 -0.267 RESID 240 (A): H 8.328 8.328 8.168 0.160 RESID 241 (N): N 119.442 119.442 116.580 2.862 RESID 241 (N): CA 53.467 53.467 52.332 1.135 RESID 241 (N): CB 39.348 39.348 40.731 -1.383 RESID 241 (N): H 8.422 8.422 8.167 0.255 RESID 242 (T): N 114.938 114.938 110.965 3.973 RESID 242 (T): HA 4.307 4.307 4.272 0.035 RESID 242 (T): CA 62.174 62.174 64.100 -1.926 RESID 242 (T): CB 69.932 69.932 69.285 0.647 RESID 242 (T): H 8.082 8.082 8.467 -0.385 RESID 243 (E): N 123.680 123.680 118.759 4.921 RESID 243 (E): HA 4.258 4.258 4.458 -0.200 RESID 243 (E): CA 56.781 56.781 55.892 0.889 RESID 243 (E): CB 30.249 30.249 30.553 -0.304 RESID 243 (E): H 8.371 8.371 7.935 0.436 RESID 244 (Y): N 122.144 122.144 120.052 2.092 RESID 244 (Y): HA 4.244 4.244 4.721 -0.477 RESID 244 (Y): CA 57.966 57.966 57.100 0.866 RESID 244 (Y): CB 38.905 38.905 40.708 -1.803 RESID 244 (Y): H 8.167 8.167 8.211 -0.044 RESID 245 (S): N 119.209 119.209 117.618 1.591 RESID 245 (S): HA 4.421 4.421 4.252 0.169 RESID 245 (S): CA 58.339 58.339 58.462 -0.123 RESID 245 (S): CB 64.151 64.151 63.518 0.633 RESID 245 (S): H 8.212 8.212 7.145 1.067 RESID 246 (G): N 111.084 111.084 108.092 2.992 RESID 246 (G): CA 45.462 45.462 44.706 0.756 RESID 246 (G): H 7.773 7.773 8.001 -0.228 RESID 247 (D): N 121.192 121.192 117.996 3.196 RESID 247 (D): HA 4.572 4.572 4.748 -0.176 RESID 247 (D): CA 54.485 54.485 53.300 1.185 RESID 247 (D): CB 41.262 41.262 43.501 -2.239 RESID 247 (D): H 8.164 8.164 8.037 0.127 RESID 248 (Y): N 121.775 121.775 124.899 -3.124 RESID 248 (Y): HA 4.457 4.457 4.472 -0.015 RESID 248 (Y): CA 58.297 58.297 59.528 -1.231 RESID 248 (Y): CB 38.680 38.680 39.222 -0.542 RESID 248 (Y): H 8.089 8.089 8.530 -0.441 RESID 249 (A): N 125.380 125.380 118.346 7.034 RESID 249 (A): HA 4.533 4.533 4.296 0.237 RESID 249 (A): CA 52.742 52.742 51.772 0.970 RESID 249 (A): CB 19.157 19.157 19.992 -0.835 RESID 249 (A): H 8.070 8.070 7.573 0.497 RESID 250 (Q): N 119.783 119.783 118.262 1.521 RESID 250 (Q): HA 4.212 4.212 4.627 -0.415 RESID 250 (Q): CA 56.009 56.009 54.914 1.095 RESID 250 (Q): CB 29.327 29.327 30.962 -1.635 RESID 250 (Q): H 8.104 8.104 8.318 -0.214 RESID 251 (R): N 123.242 123.242 122.400 0.842 RESID 251 (R): HA 4.286 4.286 4.479 -0.193 RESID 251 (R): H 8.201 8.201 8.682 -0.481 RESID 252 (D): HA 4.639 4.639 4.229 0.410 RESID 252 (D): CA 54.426 54.426 55.250 -0.824 RESID 252 (D): CB 41.970 41.970 40.405 1.565 RESID 253 (D): N 122.466 122.466 119.477 2.989 RESID 253 (D): HA 4.550 4.550 4.399 0.151 RESID 253 (D): CA 54.992 54.992 56.028 -1.036 RESID 253 (D): CB 41.071 41.071 40.888 0.183 RESID 253 (D): H 8.357 8.357 8.458 -0.101 RESID 254 (A): N 123.795 123.795 121.072 2.723 RESID 254 (A): HA 4.255 4.255 4.235 0.020 RESID 254 (A): CA 53.297 53.297 53.653 -0.355 RESID 254 (A): CB 18.729 18.729 18.057 0.672 RESID 254 (A): H 8.163 8.163 8.222 -0.059 RESID 255 (K): N 120.633 120.633 120.080 0.553 RESID 255 (K): HA 4.162 4.162 4.039 0.123 RESID 255 (K): CA 57.764 57.764 59.119 -1.355 RESID 255 (K): CB 32.685 32.685 32.390 0.295 RESID 255 (K): H 8.066 8.066 7.636 0.430 RESID 256 (D): N 120.534 120.534 119.732 0.802 RESID 256 (D): HA 4.534 4.534 4.533 0.001 RESID 256 (D): CA 55.790 55.790 56.281 -0.491 RESID 256 (D): H 8.256 8.256 7.753 0.503 RESID 257 (L): N 119.499 119.499 119.611 -0.112 RESID 257 (L): HA 4.031 4.031 4.232 -0.201 RESID 257 (L): CA 56.320 56.320 56.132 0.188 RESID 257 (L): CB 41.589 41.589 41.305 0.284 RESID 257 (L): H 8.090 8.090 7.443 0.647 RESID 258 (S): N 113.507 113.507 115.383 -1.876 RESID 258 (S): HA 4.237 4.237 4.073 0.164 RESID 258 (S): CA 57.679 57.679 59.015 -1.336 RESID 258 (S): CB 63.566 63.566 63.130 0.436 RESID 258 (S): H 7.917 7.917 7.717 0.200 RESID 259 (A): N 123.418 123.418 125.264 -1.846 RESID 259 (A): HA 4.345 4.345 4.410 -0.065 RESID 259 (A): CA 52.098 52.098 52.097 0.001 RESID 259 (A): CB 19.396 19.396 19.856 -0.460 RESID 259 (A): H 7.027 7.027 7.516 -0.489 RESID 260 (K): N 121.080 121.080 121.558 -0.478 RESID 260 (K): HA 4.910 4.910 4.546 0.364 RESID 260 (K): CA 56.080 56.080 56.952 -0.872 RESID 260 (K): CB 33.089 33.089 33.261 -0.172 RESID 260 (K): H 8.842 8.842 8.621 0.221 RESID 261 (I): N 120.615 120.615 124.337 -3.722 RESID 261 (I): HA 3.832 3.832 3.909 -0.077 RESID 261 (I): CA 65.344 65.344 64.762 0.582 RESID 261 (I): CB 38.132 38.132 37.872 0.260 RESID 261 (I): H 8.526 8.526 8.661 -0.135 RESID 262 (E): N 124.074 124.074 119.377 4.697 RESID 262 (E): HA 3.987 3.987 3.912 0.075 RESID 262 (E): CA 59.694 59.694 58.194 1.500 RESID 262 (E): CB 29.039 29.039 28.490 0.549 RESID 262 (E): H 9.534 9.534 8.778 0.756 RESID 263 (S): N 115.833 115.833 114.616 1.217 RESID 263 (S): HA 4.349 4.349 4.340 0.009 RESID 263 (S): CA 60.178 60.178 60.052 0.126 RESID 263 (S): CB 64.041 64.041 63.141 0.900 RESID 263 (S): H 7.929 7.929 7.818 0.111 RESID 264 (M): N 120.055 120.055 117.945 2.110 RESID 264 (M): HA 4.238 4.238 4.725 -0.487 RESID 264 (M): H 7.651 7.651 7.497 0.154 RESID 265 (N): N 116.108 116.108 116.217 -0.109 RESID 265 (N): HA 4.361 4.361 4.312 0.049 RESID 265 (N): CA 54.272 54.272 54.137 0.135 RESID 265 (N): CB 37.620 37.620 36.758 0.862 RESID 265 (N): H 7.876 7.876 8.021 -0.145 RESID 266 (L): N 119.318 119.318 118.627 0.691 RESID 266 (L): HA 4.399 4.399 4.379 0.020 RESID 266 (L): CA 54.266 54.266 55.181 -0.915 RESID 266 (L): CB 43.892 43.892 42.847 1.045 RESID 266 (L): H 8.625 8.625 7.991 0.634 RESID 267 (S): N 120.886 120.886 116.636 4.250 RESID 267 (S): HA 4.206 4.206 4.392 -0.186 RESID 267 (S): CA 58.963 58.963 57.637 1.326 RESID 267 (S): CB 63.245 63.245 64.756 -1.511 RESID 267 (S): H 10.436 10.436 8.955 1.481 RESID 268 (A): N 125.713 125.713 128.871 -3.158 RESID 268 (A): HA 4.174 4.174 4.226 -0.052 RESID 268 (A): CA 56.075 56.075 54.866 1.209 RESID 268 (A): CB 17.940 17.940 18.850 -0.910 RESID 268 (A): H 8.709 8.709 8.981 -0.272 RESID 269 (R): N 116.701 116.701 118.436 -1.735 RESID 269 (R): HA 4.103 4.103 4.119 -0.016 RESID 269 (R): CA 59.536 59.536 58.850 0.686 RESID 269 (R): CB 29.883 29.883 29.236 0.647 RESID 269 (R): H 8.452 8.452 8.094 0.358 RESID 270 (C): N 121.875 121.875 119.466 2.409 RESID 270 (C): HA 4.026 4.026 4.080 -0.054 RESID 270 (C): CA 62.503 62.503 62.575 -0.072 RESID 270 (C): CB 26.925 26.925 27.138 -0.213 RESID 270 (C): H 7.600 7.600 8.228 -0.628 RESID 271 (F): N 118.907 118.907 120.006 -1.099 RESID 271 (F): HA 3.780 3.780 4.111 -0.331 RESID 271 (F): CA 62.526 62.526 61.377 1.149 RESID 271 (F): CB 39.345 39.345 39.229 0.116 RESID 271 (F): H 8.982 8.982 8.116 0.866 RESID 272 (N): N 116.571 116.571 118.315 -1.744 RESID 272 (N): HA 4.214 4.214 4.422 -0.208 RESID 272 (N): CA 56.645 56.645 56.917 -0.272 RESID 272 (N): CB 38.451 38.451 38.559 -0.109 RESID 272 (N): H 8.791 8.791 8.679 0.112 RESID 273 (C): N 117.576 117.576 120.435 -2.859 RESID 273 (C): HA 4.189 4.189 4.002 0.187 RESID 273 (C): CA 62.465 62.465 63.621 -1.156 RESID 273 (C): CB 26.474 26.474 27.591 -1.117 RESID 273 (C): H 7.483 7.483 7.984 -0.501 RESID 274 (L): N 118.779 118.779 119.638 -0.859 RESID 274 (L): HA 3.983 3.983 3.802 0.181 RESID 274 (L): CA 56.598 56.598 57.685 -1.087 RESID 274 (L): CB 41.839 41.839 41.461 0.378 RESID 274 (L): H 7.122 7.122 7.887 -0.765 RESID 275 (D): N 121.170 121.170 117.235 3.935 RESID 275 (D): HA 4.084 4.084 4.147 -0.063 RESID 275 (D): CA 57.349 57.349 57.075 0.274 RESID 275 (D): CB 43.084 43.084 40.614 2.470 RESID 275 (D): H 8.736 8.736 8.141 0.595 RESID 276 (K): N 117.184 117.184 118.000 -0.816 RESID 276 (K): HA 4.042 4.042 4.119 -0.077 RESID 276 (K): CA 58.516 58.516 58.669 -0.153 RESID 276 (K): CB 32.087 32.087 32.578 -0.491 RESID 276 (K): H 7.873 7.873 7.465 0.408 RESID 277 (I): N 111.434 111.434 112.105 -0.671 RESID 277 (I): HA 4.553 4.553 4.069 0.484 RESID 277 (I): CA 61.255 61.255 61.676 -0.421 RESID 277 (I): CB 37.994 37.994 38.393 -0.399 RESID 277 (I): H 6.951 6.951 7.456 -0.505 RESID 278 (G): N 110.193 110.193 108.133 2.060 RESID 278 (G): CA 45.897 45.897 44.705 1.192 RESID 278 (G): H 7.704 7.704 7.607 0.097 RESID 279 (I): N 122.450 122.450 121.702 0.748 RESID 279 (I): HA 3.902 3.902 4.016 -0.114 RESID 279 (I): CA 61.185 61.185 62.601 -1.416 RESID 279 (I): CB 36.251 36.251 37.254 -1.003 RESID 279 (I): H 7.428 7.428 8.002 -0.574 RESID 280 (K): N 127.058 127.058 125.077 1.981 RESID 280 (K): HA 4.335 4.335 4.327 0.008 RESID 280 (K): CA 57.172 57.172 55.679 1.493 RESID 280 (K): CB 28.810 28.810 33.891 -5.081 RESID 280 (K): H 9.492 9.492 9.394 0.098 RESID 281 (Y): N 121.504 121.504 116.952 4.552 RESID 281 (Y): HA 5.385 5.385 4.939 0.446 RESID 281 (Y): CA 56.978 56.978 57.527 -0.549 RESID 281 (Y): CB 42.226 42.226 41.474 0.752 RESID 281 (Y): H 9.048 9.048 7.721 1.327 RESID 282 (V): N 124.328 124.328 122.415 1.913 RESID 282 (V): HA 3.396 3.396 3.717 -0.321 RESID 282 (V): CA 67.157 67.157 67.215 -0.058 RESID 282 (V): CB 32.199 32.199 31.634 0.565 RESID 282 (V): H 9.168 9.168 9.002 0.166 RESID 283 (G): N 104.049 104.049 107.504 -3.455 RESID 283 (G): CA 48.390 48.390 47.895 0.495 RESID 283 (G): H 8.949 8.949 8.498 0.451 RESID 284 (E): N 117.609 117.609 121.678 -4.069 RESID 284 (E): HA 3.900 3.900 4.245 -0.345 RESID 284 (E): CA 59.978 59.978 58.808 1.170 RESID 284 (E): CB 30.941 30.941 29.509 1.431 RESID 284 (E): H 7.669 7.669 7.558 0.111 RESID 285 (L): N 116.945 116.945 121.074 -4.129 RESID 285 (L): HA 4.203 4.203 4.060 0.143 RESID 285 (L): CA 57.098 57.098 57.877 -0.779 RESID 285 (L): CB 42.620 42.620 42.110 0.510 RESID 285 (L): H 7.433 7.433 7.983 -0.550 RESID 286 (V): N 118.498 118.498 118.935 -0.437 RESID 286 (V): HA 3.895 3.895 3.845 0.050 RESID 286 (V): CA 64.261 64.261 66.884 -2.623 RESID 286 (V): CB 31.886 31.886 32.070 -0.184 RESID 286 (V): H 6.921 6.921 8.308 -1.387 RESID 287 (L): N 116.687 116.687 118.786 -2.099 RESID 287 (L): HA 4.062 4.062 4.146 -0.084 RESID 287 (L): CA 55.996 55.996 56.025 -0.029 RESID 287 (L): CB 43.645 43.645 42.107 1.538 RESID 287 (L): H 6.993 6.993 8.156 -1.163 RESID 288 (M): N 120.843 120.843 120.280 0.563 RESID 288 (M): HA 4.402 4.402 4.340 0.062 RESID 288 (M): CA 56.789 56.789 54.934 1.855 RESID 288 (M): CB 34.830 34.830 30.951 3.879 RESID 288 (M): H 7.253 7.253 7.397 -0.144 RESID 289 (S): N 118.474 118.474 118.499 -0.025 RESID 289 (S): HA 4.614 4.614 4.282 0.332 RESID 289 (S): CA 56.946 56.946 58.202 -1.256 RESID 289 (S): CB 65.642 65.642 64.543 1.099 RESID 289 (S): H 8.786 8.786 8.121 0.665 RESID 290 (E): N 122.996 122.996 123.555 -0.559 RESID 290 (E): HA 3.958 3.958 3.931 0.027 RESID 290 (E): CA 60.482 60.482 60.187 0.295 RESID 290 (E): CB 30.011 30.011 29.752 0.259 RESID 290 (E): H 9.033 9.033 8.226 0.807 RESID 291 (E): N 117.079 117.079 116.801 0.278 RESID 291 (E): HA 3.863 3.863 4.056 -0.193 RESID 291 (E): CA 59.707 59.707 58.925 0.782 RESID 291 (E): CB 29.375 29.375 29.341 0.034 RESID 291 (E): H 8.461 8.461 8.744 -0.283 RESID 292 (E): N 121.622 121.622 119.204 2.418 RESID 292 (E): HA 3.926 3.926 4.100 -0.174 RESID 292 (E): CA 59.165 59.165 58.428 0.737 RESID 292 (E): CB 30.127 30.127 29.429 0.698 RESID 292 (E): H 7.828 7.828 7.734 0.094 RESID 293 (L): N 122.422 122.422 121.282 1.140 RESID 293 (L): HA 4.163 4.163 4.100 0.063 RESID 293 (L): CA 58.416 58.416 57.927 0.489 RESID 293 (L): CB 42.603 42.603 42.129 0.474 RESID 293 (L): H 8.384 8.384 8.637 -0.253 RESID 294 (K): N 115.705 115.705 117.402 -1.697 RESID 294 (K): HA 3.818 3.818 3.990 -0.172 RESID 294 (K): CA 59.223 59.223 56.723 2.500 RESID 294 (K): CB 32.977 32.977 31.612 1.365 RESID 294 (K): H 8.196 8.196 8.353 -0.157 RESID 295 (G): N 105.521 105.521 104.859 0.662 RESID 295 (G): CA 44.915 44.915 44.365 0.550 RESID 295 (G): H 7.477 7.477 7.843 -0.366 RESID 296 (V): N 124.484 124.484 119.188 5.296 RESID 296 (V): HA 3.688 3.688 3.957 -0.269 RESID 296 (V): CA 64.080 64.080 62.447 1.633 RESID 296 (V): CB 32.188 32.188 32.349 -0.161 RESID 296 (V): H 7.086 7.086 7.136 -0.050 RESID 297 (K): N 130.868 130.868 122.177 8.691 RESID 297 (K): HA 3.925 3.925 4.364 -0.439 RESID 297 (K): CA 58.613 58.613 57.749 0.864 RESID 297 (K): CB 32.168 32.168 32.851 -0.683 RESID 297 (K): H 8.373 8.373 8.681 -0.308 RESID 298 (N): N 117.231 117.231 116.490 0.741 RESID 298 (N): HA 4.310 4.310 4.860 -0.550 RESID 298 (N): CA 55.135 55.135 52.867 2.268 RESID 298 (N): CB 36.738 36.738 38.487 -1.749 RESID 298 (N): H 8.862 8.862 8.206 0.656 RESID 299 (M): N 122.013 122.013 120.308 1.705 RESID 299 (M): HA 4.637 4.637 4.215 0.422 RESID 299 (M): CA 56.056 56.056 56.575 -0.519 RESID 299 (M): CB 32.369 32.369 32.606 -0.237 RESID 299 (M): H 7.892 7.892 8.010 -0.118 RESID 300 (G): N 115.564 115.564 103.369 12.195 RESID 300 (G): H 8.060 8.060 7.772 0.288 RESID 301 (K): HA 4.080 4.080 3.902 0.178 RESID 301 (K): CA 60.049 60.049 59.417 0.632 RESID 301 (K): CB 32.865 32.865 32.572 0.293 RESID 302 (K): N 117.891 117.891 120.209 -2.318 RESID 302 (K): HA 4.229 4.229 4.147 0.082 RESID 302 (K): CA 59.946 59.946 59.301 0.645 RESID 302 (K): CB 32.163 32.163 32.093 0.070 RESID 302 (K): H 8.411 8.411 8.492 -0.081 RESID 303 (S): N 118.292 118.292 116.143 2.149 RESID 303 (S): HA 4.470 4.470 4.225 0.245 RESID 303 (S): CA 58.676 58.676 61.575 -2.899 RESID 303 (S): CB 64.022 64.022 62.892 1.130 RESID 303 (S): H 7.862 7.862 8.178 -0.316 RESID 304 (Y): N 124.601 124.601 122.753 1.848 RESID 304 (Y): HA 3.993 3.993 4.148 -0.155 RESID 304 (Y): CA 62.840 62.840 61.544 1.296 RESID 304 (Y): CB 38.111 38.111 38.605 -0.494 RESID 304 (Y): H 8.317 8.317 7.975 0.342 RESID 305 (D): N 119.911 119.911 119.022 0.889 RESID 305 (D): HA 4.208 4.208 4.233 -0.025 RESID 305 (D): CA 57.475 57.475 58.078 -0.603 RESID 305 (D): CB 40.059 40.059 40.865 -0.806 RESID 305 (D): H 8.735 8.735 8.043 0.692 RESID 306 (E): N 121.824 121.824 119.169 2.655 RESID 306 (E): HA 4.087 4.087 4.070 0.017 RESID 306 (E): CA 59.651 59.651 58.952 0.699 RESID 306 (E): CB 29.867 29.867 29.375 0.492 RESID 306 (E): H 7.685 7.685 8.077 -0.392 RESID 307 (I): N 121.131 121.131 122.437 -1.306 RESID 307 (I): HA 3.573 3.573 3.587 -0.014 RESID 307 (I): CA 64.250 64.250 65.287 -1.037 RESID 307 (I): CB 38.330 38.330 37.840 0.490 RESID 307 (I): H 7.913 7.913 8.367 -0.454 RESID 308 (A): N 123.780 123.780 120.596 3.184 RESID 308 (A): HA 4.275 4.275 3.815 0.460 RESID 308 (A): CA 55.502 55.502 55.010 0.492 RESID 308 (A): CB 17.311 17.311 17.951 -0.639 RESID 308 (A): H 8.841 8.841 8.138 0.703 RESID 309 (E): N 120.518 120.518 119.204 1.314 RESID 309 (E): HA 4.051 4.051 4.069 -0.018 RESID 309 (E): CA 59.445 59.445 59.327 0.118 RESID 309 (E): CB 29.561 29.561 29.835 -0.274 RESID 309 (E): H 8.063 8.063 8.374 -0.311 RESID 310 (K): N 120.455 120.455 119.257 1.198 RESID 310 (K): HA 4.171 4.171 4.132 0.039 RESID 310 (K): CA 58.771 58.771 57.952 0.819 RESID 310 (K): CB 32.029 32.029 32.092 -0.063 RESID 310 (K): H 7.838 7.838 8.310 -0.472 RESID 311 (L): N 120.772 120.772 121.119 -0.347 RESID 311 (L): HA 3.955 3.955 4.061 -0.106 RESID 311 (L): CA 58.484 58.484 57.657 0.827 RESID 311 (L): CB 39.768 39.768 41.138 -1.370 RESID 311 (L): H 8.711 8.711 8.413 0.298 RESID 312 (N): N 118.930 118.930 118.542 0.388 RESID 312 (N): HA 4.061 4.061 4.463 -0.402 RESID 312 (N): CA 57.788 57.788 56.084 1.704 RESID 312 (N): CB 39.052 39.052 38.313 0.739 RESID 312 (N): H 7.885 7.885 8.318 -0.433 RESID 313 (D): N 122.333 122.333 119.668 2.665 RESID 313 (D): HA 4.357 4.357 4.414 -0.057 RESID 313 (D): CA 57.478 57.478 56.279 1.200 RESID 313 (D): CB 40.747 40.747 40.881 -0.134 RESID 313 (D): H 8.239 8.239 7.952 0.287 RESID 314 (L): N 119.010 119.010 119.457 -0.447 RESID 314 (L): HA 4.259 4.259 4.050 0.209 RESID 314 (L): CA 55.795 55.795 56.717 -0.922 RESID 314 (L): CB 43.881 43.881 42.741 1.140 RESID 314 (L): H 7.614 7.614 7.465 0.149 RESID 315 (G): N 104.954 104.954 104.041 0.913 RESID 315 (G): CA 44.069 44.069 44.729 -0.660 RESID 315 (G): H 7.692 7.692 7.858 -0.166 RESID 316 (Y): N 119.450 119.450 122.326 -2.876 RESID 316 (Y): HA 4.719 4.719 5.000 -0.281 RESID 316 (Y): CA 55.137 55.137 54.083 1.054 RESID 316 (Y): CB 40.190 40.190 40.946 -0.756 RESID 316 (Y): H 7.928 7.928 7.613 0.315 RESID 317 (P): HA 4.320 4.320 4.303 0.017 RESID 317 (P): CA 62.821 62.821 62.377 0.444 RESID 317 (P): CB 31.673 31.673 32.373 -0.700 RESID 318 (V): N 123.901 123.901 124.967 -1.066 RESID 318 (V): HA 3.827 3.827 2.998 0.829 RESID 318 (V): CA 64.988 64.988 64.382 0.606 RESID 318 (V): CB 31.780 31.780 32.019 -0.239 RESID 318 (V): H 9.153 9.153 8.060 1.093 RESID 319 (G): N 115.851 115.851 115.671 0.180 RESID 319 (G): CA 45.032 45.032 44.980 0.052 RESID 319 (G): H 9.247 9.247 8.839 0.408 RESID 320 (T): N 119.753 119.753 117.571 2.182 RESID 320 (T): HA 4.166 4.166 4.320 -0.154 RESID 320 (T): CA 64.537 64.537 64.057 0.480 RESID 320 (T): CB 69.713 69.713 69.367 0.346 RESID 320 (T): H 8.026 8.026 7.949 0.077 RESID 321 (E): N 129.217 129.217 124.458 4.759 RESID 321 (E): HA 4.462 4.462 4.533 -0.071 RESID 321 (E): CA 55.825 55.825 55.843 -0.018 RESID 321 (E): CB 30.777 30.777 29.921 0.856 RESID 321 (E): H 8.775 8.775 8.766 0.009 RESID 322 (L): N 127.196 127.196 119.228 7.968 RESID 322 (L): HA 4.585 4.585 4.150 0.435 RESID 322 (L): CA 54.328 54.328 56.792 -2.464 RESID 322 (L): CB 43.890 43.890 41.486 2.404 RESID 322 (L): H 8.497 8.497 8.177 0.320 RESID 323 (S): N 121.633 121.633 113.669 7.964 RESID 323 (S): HA 4.738 4.738 4.634 0.104 RESID 323 (S): CA 56.957 56.957 56.961 -0.004 RESID 323 (S): CB 62.654 62.654 63.662 -1.008 RESID 323 (S): H 9.063 9.063 7.832 1.231 RESID 324 (P): HA 4.207 4.207 4.559 -0.352 RESID 324 (P): CA 66.415 66.415 63.047 3.368 RESID 324 (P): CB 31.582 31.582 31.832 -0.250 RESID 325 (E): N 118.015 118.015 120.233 -2.218 RESID 325 (E): HA 4.104 4.104 3.876 0.228 RESID 325 (E): CA 60.257 60.257 59.231 1.026 RESID 325 (E): CB 29.004 29.004 28.715 0.289 RESID 325 (E): H 8.816 8.816 8.813 0.003 RESID 326 (Q): N 122.150 122.150 118.002 4.148 RESID 326 (Q): HA 4.087 4.087 4.054 0.033 RESID 326 (Q): CA 58.867 58.867 57.798 1.069 RESID 326 (Q): CB 29.481 29.481 27.737 1.744 RESID 326 (Q): H 7.906 7.906 8.495 -0.589 RESID 327 (R): N 121.206 121.206 119.818 1.388 RESID 327 (R): HA 3.748 3.748 3.963 -0.215 RESID 327 (R): CA 60.546 60.546 58.385 2.161 RESID 327 (R): CB 30.358 30.358 29.255 1.103 RESID 327 (R): H 8.752 8.752 8.413 0.339 RESID 328 (E): N 119.292 119.292 119.610 -0.318 RESID 328 (E): HA 4.045 4.045 4.108 -0.063 RESID 328 (E): CA 59.383 59.383 59.013 0.370 RESID 328 (E): CB 29.376 29.376 28.945 0.431 RESID 328 (E): H 8.134 8.134 7.914 0.220 RESID 329 (S): N 114.822 114.822 116.386 -1.564 RESID 329 (S): HA 4.153 4.153 4.194 -0.041 RESID 329 (S): CA 61.575 61.575 60.954 0.621 RESID 329 (S): CB 62.999 62.999 63.098 -0.099 RESID 329 (S): H 8.019 8.019 7.594 0.425 RESID 330 (L): N 124.262 124.262 124.191 0.071 RESID 330 (L): HA 4.088 4.088 3.974 0.114 RESID 330 (L): CA 58.055 58.055 57.969 0.086 RESID 330 (L): CB 41.531 41.531 41.615 -0.084 RESID 330 (L): H 8.065 8.065 7.564 0.501 RESID 331 (K): N 119.787 119.787 118.148 1.639 RESID 331 (K): HA 3.777 3.777 3.884 -0.107 RESID 331 (K): CA 60.542 60.542 59.618 0.924 RESID 331 (K): CB 32.460 32.460 31.675 0.784 RESID 331 (K): H 8.301 8.301 8.317 -0.016 RESID 332 (K): N 118.371 118.371 119.648 -1.277 RESID 332 (K): HA 4.051 4.051 4.027 0.024 RESID 332 (K): CA 59.287 59.287 59.244 0.043 RESID 332 (K): CB 32.330 32.330 32.272 0.058 RESID 332 (K): H 7.949 7.949 7.543 0.406 RESID 333 (R): N 121.162 121.162 119.802 1.360 RESID 333 (R): HA 3.996 3.996 4.018 -0.022 RESID 333 (R): CA 59.384 59.384 59.050 0.334 RESID 333 (R): CB 30.267 30.267 30.223 0.044 RESID 333 (R): H 7.861 7.861 7.754 0.107 RESID 334 (L): N 119.003 119.003 120.306 -1.303 RESID 334 (L): HA 3.809 3.809 4.070 -0.261 RESID 334 (L): CA 57.483 57.483 57.922 -0.439 RESID 334 (L): CB 40.927 40.927 42.277 -1.350 RESID 334 (L): H 8.147 8.147 8.320 -0.173 RESID 335 (E): N 120.234 120.234 119.234 1.000 RESID 335 (E): HA 4.012 4.012 4.003 0.009 RESID 335 (E): CA 59.212 59.212 59.229 -0.017 RESID 335 (E): CB 29.659 29.659 29.212 0.447 RESID 335 (E): H 7.987 7.987 8.283 -0.296 RESID 336 (K): N 118.859 118.859 117.148 1.711 RESID 336 (K): HA 4.222 4.222 4.307 -0.085 RESID 336 (K): CA 57.780 57.780 55.838 1.942 RESID 336 (K): CB 32.314 32.314 31.865 0.449 RESID 336 (K): H 7.516 7.516 7.607 -0.091 RESID 337 (L): N 120.668 120.668 119.774 0.894 RESID 337 (L): HA 4.112 4.112 3.951 0.161 RESID 337 (L): CA 56.784 56.784 57.032 -0.248 RESID 337 (L): CB 41.913 41.913 42.004 -0.091 RESID 337 (L): H 7.502 7.502 7.625 -0.123 RESID 338 (E): N 118.940 118.940 115.822 3.118 RESID 338 (E): HA 4.324 4.324 4.468 -0.144 RESID 338 (E): CA 56.672 56.672 54.725 1.947 RESID 338 (E): CB 30.780 30.780 31.836 -1.056 RESID 338 (E): H 7.670 7.670 7.693 -0.023 RESID 339 (D): N 122.178 122.178 123.052 -0.874 RESID 339 (D): HA 4.626 4.626 4.638 -0.012 RESID 339 (D): CA 54.801 54.801 54.666 0.135 RESID 339 (D): CB 41.251 41.251 39.281 1.970 RESID 339 (D): H 8.042 8.042 8.542 -0.500 RESID 340 (K): N 122.889 122.889 121.465 1.424 RESID 340 (K): HA 4.371 4.371 4.581 -0.210 RESID 340 (K): CA 56.560 56.560 55.897 0.663 RESID 340 (K): CB 32.807 32.807 35.095 -2.288 RESID 340 (K): H 8.309 8.309 7.873 0.436 RESID 341 (G): N 110.423 110.423 109.620 0.803 RESID 341 (G): CA 45.586 45.586 44.474 1.112 RESID 341 (G): H 8.452 8.452 8.501 -0.049 RESID 342 (G): N 109.655 109.655 107.393 2.262 RESID 342 (G): CA 45.463 45.463 44.819 0.645 RESID 342 (G): H 8.305 8.305 8.451 -0.146 RESID 343 (N): N 119.720 119.720 118.142 1.578 RESID 343 (N): CA 53.210 53.210 52.430 0.780 RESID 343 (N): CB 39.578 39.578 39.882 -0.304 RESID 343 (N): H 8.364 8.364 7.912 0.452 N HA C CA CB H RESID 233 (V): 1.446 -0.685 ----- 1.222 -1.785 -0.041 RESID 234 (F): -2.002 -0.420 ----- 0.600 -2.295 -0.111 RESID 235 (G): 0.087 ----- ----- 0.258 ----- 0.920 RESID 236 (E): 3.217 -0.181 ----- 1.268 -2.214 -0.300 RESID 237 (R): 1.707 ----- ----- ----- ----- -0.040 RESID 238 (P): ----- ----- ----- 0.979 -0.081 ----- RESID 239 (I): 1.916 0.112 ----- 0.379 1.658 0.025 RESID 240 (A): -1.189 ----- ----- 0.423 -0.267 0.160 RESID 241 (N): 2.862 ----- ----- 1.135 -1.383 0.255 RESID 242 (T): 3.973 0.035 ----- -1.926 0.647 -0.385 RESID 243 (E): 4.921 -0.200 ----- 0.889 -0.304 0.436 RESID 244 (Y): 2.092 -0.477 ----- 0.866 -1.803 -0.044 RESID 245 (S): 1.591 0.169 ----- -0.123 0.633 1.067 RESID 246 (G): 2.992 ----- ----- 0.756 ----- -0.228 RESID 247 (D): 3.196 -0.176 ----- 1.185 -2.239 0.127 RESID 248 (Y): -3.124 -0.015 ----- -1.231 -0.542 -0.441 RESID 249 (A): 7.034 0.237 ----- 0.970 -0.835 0.497 RESID 250 (Q): 1.521 -0.415 ----- 1.095 -1.635 -0.214 RESID 251 (R): 0.842 -0.193 ----- ----- ----- -0.481 RESID 252 (D): ----- 0.410 ----- -0.824 1.565 ----- RESID 253 (D): 2.989 0.151 ----- -1.036 0.183 -0.101 RESID 254 (A): 2.723 0.020 ----- -0.355 0.672 -0.059 RESID 255 (K): 0.553 0.123 ----- -1.355 0.295 0.430 RESID 256 (D): 0.802 0.001 ----- -0.491 ----- 0.503 RESID 257 (L): -0.112 -0.201 ----- 0.188 0.284 0.647 RESID 258 (S): -1.876 0.164 ----- -1.336 0.436 0.200 RESID 259 (A): -1.846 -0.065 ----- 0.001 -0.460 -0.489 RESID 260 (K): -0.478 0.364 ----- -0.872 -0.172 0.221 RESID 261 (I): -3.722 -0.077 ----- 0.582 0.260 -0.135 RESID 262 (E): 4.697 0.075 ----- 1.500 0.549 0.756 RESID 263 (S): 1.217 0.009 ----- 0.126 0.900 0.111 RESID 264 (M): 2.110 -0.487 ----- ----- ----- 0.154 RESID 265 (N): -0.109 0.049 ----- 0.135 0.862 -0.145 RESID 266 (L): 0.691 0.020 ----- -0.915 1.045 0.634 RESID 267 (S): 4.250 -0.186 ----- 1.326 -1.511 1.481 RESID 268 (A): -3.158 -0.052 ----- 1.209 -0.910 -0.272 RESID 269 (R): -1.735 -0.016 ----- 0.686 0.647 0.358 RESID 270 (C): 2.409 -0.054 ----- -0.072 -0.213 -0.628 RESID 271 (F): -1.099 -0.331 ----- 1.149 0.116 0.866 RESID 272 (N): -1.744 -0.208 ----- -0.272 -0.109 0.112 RESID 273 (C): -2.859 0.187 ----- -1.156 -1.117 -0.501 RESID 274 (L): -0.859 0.181 ----- -1.087 0.378 -0.765 RESID 275 (D): 3.935 -0.063 ----- 0.274 2.470 0.595 RESID 276 (K): -0.816 -0.077 ----- -0.153 -0.491 0.408 RESID 277 (I): -0.671 0.484 ----- -0.421 -0.399 -0.505 RESID 278 (G): 2.060 ----- ----- 1.192 ----- 0.097 RESID 279 (I): 0.748 -0.114 ----- -1.416 -1.003 -0.574 RESID 280 (K): 1.981 0.008 ----- 1.493 -5.081 0.098 RESID 281 (Y): 4.552 0.446 ----- -0.549 0.752 1.327 RESID 282 (V): 1.913 -0.321 ----- -0.058 0.565 0.166 RESID 283 (G): -3.455 ----- ----- 0.495 ----- 0.451 RESID 284 (E): -4.069 -0.345 ----- 1.170 1.431 0.111 RESID 285 (L): -4.129 0.143 ----- -0.779 0.510 -0.550 RESID 286 (V): -0.437 0.050 ----- -2.623 -0.184 -1.387 RESID 287 (L): -2.099 -0.084 ----- -0.029 1.538 -1.163 RESID 288 (M): 0.563 0.062 ----- 1.855 3.879 -0.144 RESID 289 (S): -0.025 0.332 ----- -1.256 1.099 0.665 RESID 290 (E): -0.559 0.027 ----- 0.295 0.259 0.807 RESID 291 (E): 0.278 -0.193 ----- 0.782 0.034 -0.283 RESID 292 (E): 2.418 -0.174 ----- 0.737 0.698 0.094 RESID 293 (L): 1.140 0.063 ----- 0.489 0.474 -0.253 RESID 294 (K): -1.697 -0.172 ----- 2.500 1.365 -0.157 RESID 295 (G): 0.662 ----- ----- 0.550 ----- -0.366 RESID 296 (V): 5.296 -0.269 ----- 1.633 -0.161 -0.050 RESID 297 (K): 8.691 -0.439 ----- 0.864 -0.683 -0.308 RESID 298 (N): 0.741 -0.550 ----- 2.268 -1.749 0.656 RESID 299 (M): 1.705 0.422 ----- -0.519 -0.237 -0.118 RESID 300 (G): 12.195 ----- ----- ----- ----- 0.288 RESID 301 (K): ----- 0.178 ----- 0.632 0.293 ----- RESID 302 (K): -2.318 0.082 ----- 0.645 0.070 -0.081 RESID 303 (S): 2.149 0.245 ----- -2.899 1.130 -0.316 RESID 304 (Y): 1.848 -0.155 ----- 1.296 -0.494 0.342 RESID 305 (D): 0.889 -0.025 ----- -0.603 -0.806 0.692 RESID 306 (E): 2.655 0.017 ----- 0.699 0.492 -0.392 RESID 307 (I): -1.306 -0.014 ----- -1.037 0.490 -0.454 RESID 308 (A): 3.184 0.460 ----- 0.492 -0.639 0.703 RESID 309 (E): 1.314 -0.018 ----- 0.118 -0.274 -0.311 RESID 310 (K): 1.198 0.039 ----- 0.819 -0.063 -0.472 RESID 311 (L): -0.347 -0.106 ----- 0.827 -1.370 0.298 RESID 312 (N): 0.388 -0.402 ----- 1.704 0.739 -0.433 RESID 313 (D): 2.665 -0.057 ----- 1.200 -0.134 0.287 RESID 314 (L): -0.447 0.209 ----- -0.922 1.140 0.149 RESID 315 (G): 0.913 ----- ----- -0.660 ----- -0.166 RESID 316 (Y): -2.876 -0.281 ----- 1.054 -0.756 0.315 RESID 317 (P): ----- 0.017 ----- 0.444 -0.700 ----- RESID 318 (V): -1.066 0.829 ----- 0.606 -0.239 1.093 RESID 319 (G): 0.180 ----- ----- 0.052 ----- 0.408 RESID 320 (T): 2.182 -0.154 ----- 0.480 0.346 0.077 RESID 321 (E): 4.759 -0.071 ----- -0.018 0.856 0.009 RESID 322 (L): 7.968 0.435 ----- -2.464 2.404 0.320 RESID 323 (S): 7.964 0.104 ----- -0.004 -1.008 1.231 RESID 324 (P): ----- -0.352 ----- 3.368 -0.250 ----- RESID 325 (E): -2.218 0.228 ----- 1.026 0.289 0.003 RESID 326 (Q): 4.148 0.033 ----- 1.069 1.744 -0.589 RESID 327 (R): 1.388 -0.215 ----- 2.161 1.103 0.339 RESID 328 (E): -0.318 -0.063 ----- 0.370 0.431 0.220 RESID 329 (S): -1.564 -0.041 ----- 0.621 -0.099 0.425 RESID 330 (L): 0.071 0.114 ----- 0.086 -0.084 0.501 RESID 331 (K): 1.639 -0.107 ----- 0.924 0.784 -0.016 RESID 332 (K): -1.277 0.024 ----- 0.043 0.058 0.406 RESID 333 (R): 1.360 -0.022 ----- 0.334 0.044 0.107 RESID 334 (L): -1.303 -0.261 ----- -0.439 -1.350 -0.173 RESID 335 (E): 1.000 0.009 ----- -0.017 0.447 -0.296 RESID 336 (K): 1.711 -0.085 ----- 1.942 0.449 -0.091 RESID 337 (L): 0.894 0.161 ----- -0.248 -0.091 -0.123 RESID 338 (E): 3.118 -0.144 ----- 1.947 -1.056 -0.023 RESID 339 (D): -0.874 -0.012 ----- 0.135 1.970 -0.500 RESID 340 (K): 1.424 -0.210 ----- 0.663 -2.288 0.436 RESID 341 (G): 0.803 ----- ----- 1.112 ----- -0.049 RESID 342 (G): 2.262 ----- ----- 0.645 ----- -0.146 RESID 343 (N): 1.578 ----- ----- 0.780 -0.304 0.452 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 107 Average Difference: -1.033 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 115 Average Difference: 0.012 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 108 Average Difference: -0.310 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 97 Average Difference: 0.004 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 107 Average Difference: -0.082 +/- 0.488 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 111.417 -1.360 RESID 232 (G): CA 45.411 45.411 44.858 0.553 RESID 232 (G): H 8.313 8.313 8.619 -0.306 RESID 233 (V): N 120.049 120.049 119.819 0.230 RESID 233 (V): HA 4.029 4.029 4.852 -0.823 RESID 233 (V): CA 62.498 62.498 62.234 0.264 RESID 233 (V): CB 32.687 32.687 32.253 0.434 RESID 233 (V): H 7.866 7.866 8.287 -0.421 RESID 234 (F): N 124.212 124.212 120.766 3.446 RESID 234 (F): HA 4.617 4.617 5.550 -0.933 RESID 234 (F): CA 57.999 57.999 57.574 0.425 RESID 234 (F): CB 39.537 39.537 40.496 -0.959 RESID 234 (F): H 8.342 8.342 8.790 -0.448 RESID 235 (G): N 111.312 111.312 107.924 3.388 RESID 235 (G): CA 45.343 45.343 44.364 0.979 RESID 235 (G): H 8.189 8.189 8.975 -0.786 RESID 236 (E): N 121.464 121.464 120.040 1.424 RESID 236 (E): HA 4.284 4.284 4.486 -0.202 RESID 236 (E): CA 56.450 56.450 55.877 0.573 RESID 236 (E): CB 30.569 30.569 30.483 0.086 RESID 236 (E): H 8.222 8.222 8.449 -0.227 RESID 237 (R): N 124.006 124.006 122.459 1.547 RESID 237 (R): H 8.323 8.323 8.085 0.238 RESID 238 (P): CA 63.221 63.221 62.939 0.282 RESID 238 (P): CB 32.087 32.087 32.439 -0.352 RESID 239 (I): N 122.235 122.235 119.656 2.579 RESID 239 (I): HA 4.101 4.101 4.703 -0.602 RESID 239 (I): CA 61.230 61.230 60.375 0.855 RESID 239 (I): CB 38.860 38.860 40.594 -1.734 RESID 239 (I): H 8.177 8.177 8.511 -0.334 RESID 240 (A): N 128.772 128.772 126.872 1.900 RESID 240 (A): CA 52.460 52.460 51.491 0.969 RESID 240 (A): CB 19.531 19.531 21.181 -1.650 RESID 240 (A): H 8.328 8.328 8.830 -0.502 RESID 241 (N): N 119.442 119.442 118.306 1.136 RESID 241 (N): CA 53.467 53.467 52.727 0.740 RESID 241 (N): CB 39.348 39.348 39.358 -0.010 RESID 241 (N): H 8.422 8.422 8.696 -0.274 RESID 242 (T): N 114.938 114.938 117.477 -2.539 RESID 242 (T): HA 4.307 4.307 4.179 0.128 RESID 242 (T): CA 62.174 62.174 63.714 -1.540 RESID 242 (T): CB 69.932 69.932 69.382 0.550 RESID 242 (T): H 8.082 8.082 7.962 0.120 RESID 243 (E): N 123.680 123.680 127.343 -3.663 RESID 243 (E): HA 4.258 4.258 4.521 -0.263 RESID 243 (E): CA 56.781 56.781 55.719 1.062 RESID 243 (E): CB 30.249 30.249 29.731 0.518 RESID 243 (E): H 8.371 8.371 8.537 -0.166 RESID 244 (Y): N 122.144 122.144 123.800 -1.656 RESID 244 (Y): HA 4.244 4.244 4.318 -0.074 RESID 244 (Y): CA 57.966 57.966 59.300 -1.334 RESID 244 (Y): CB 38.905 38.905 39.063 -0.158 RESID 244 (Y): H 8.167 8.167 8.657 -0.490 RESID 245 (S): N 119.209 119.209 111.524 7.685 RESID 245 (S): HA 4.421 4.421 4.380 0.041 RESID 245 (S): CA 58.339 58.339 57.537 0.802 RESID 245 (S): CB 64.151 64.151 64.670 -0.519 RESID 245 (S): H 8.212 8.212 7.664 0.548 RESID 246 (G): N 111.084 111.084 111.038 0.046 RESID 246 (G): CA 45.462 45.462 45.189 0.273 RESID 246 (G): H 7.773 7.773 8.367 -0.594 RESID 247 (D): N 121.192 121.192 121.615 -0.423 RESID 247 (D): HA 4.572 4.572 4.280 0.292 RESID 247 (D): CA 54.485 54.485 54.132 0.353 RESID 247 (D): CB 41.262 41.262 40.448 0.814 RESID 247 (D): H 8.164 8.164 8.077 0.087 RESID 248 (Y): N 121.775 121.775 122.558 -0.783 RESID 248 (Y): HA 4.457 4.457 4.336 0.121 RESID 248 (Y): CA 58.297 58.297 59.179 -0.882 RESID 248 (Y): CB 38.680 38.680 38.921 -0.241 RESID 248 (Y): H 8.089 8.089 8.456 -0.367 RESID 249 (A): N 125.380 125.380 119.678 5.702 RESID 249 (A): HA 4.533 4.533 4.476 0.057 RESID 249 (A): CA 52.742 52.742 51.881 0.861 RESID 249 (A): CB 19.157 19.157 20.268 -1.111 RESID 249 (A): H 8.070 8.070 7.245 0.825 RESID 250 (Q): N 119.783 119.783 117.615 2.168 RESID 250 (Q): HA 4.212 4.212 4.500 -0.288 RESID 250 (Q): CA 56.009 56.009 55.376 0.633 RESID 250 (Q): CB 29.327 29.327 29.852 -0.525 RESID 250 (Q): H 8.104 8.104 8.436 -0.332 RESID 251 (R): N 123.242 123.242 120.439 2.803 RESID 251 (R): HA 4.286 4.286 4.445 -0.159 RESID 251 (R): H 8.201 8.201 8.446 -0.245 RESID 252 (D): HA 4.639 4.639 4.324 0.315 RESID 252 (D): CA 54.426 54.426 57.288 -2.862 RESID 252 (D): CB 41.970 41.970 40.247 1.723 RESID 253 (D): N 122.466 122.466 120.616 1.850 RESID 253 (D): HA 4.550 4.550 4.349 0.201 RESID 253 (D): CA 54.992 54.992 56.494 -1.502 RESID 253 (D): CB 41.071 41.071 40.803 0.268 RESID 253 (D): H 8.357 8.357 8.588 -0.231 RESID 254 (A): N 123.795 123.795 120.538 3.257 RESID 254 (A): HA 4.255 4.255 4.322 -0.067 RESID 254 (A): CA 53.297 53.297 53.112 0.185 RESID 254 (A): CB 18.729 18.729 18.182 0.547 RESID 254 (A): H 8.163 8.163 7.863 0.300 RESID 255 (K): N 120.633 120.633 118.626 2.007 RESID 255 (K): HA 4.162 4.162 4.047 0.115 RESID 255 (K): CA 57.764 57.764 59.020 -1.256 RESID 255 (K): CB 32.685 32.685 31.950 0.735 RESID 255 (K): H 8.066 8.066 7.831 0.235 RESID 256 (D): N 120.534 120.534 120.126 0.408 RESID 256 (D): HA 4.534 4.534 4.667 -0.133 RESID 256 (D): CA 55.790 55.790 55.358 0.433 RESID 256 (D): H 8.256 8.256 7.738 0.518 RESID 257 (L): N 119.499 119.499 119.688 -0.189 RESID 257 (L): HA 4.031 4.031 4.188 -0.157 RESID 257 (L): CA 56.320 56.320 56.482 -0.162 RESID 257 (L): CB 41.589 41.589 41.353 0.235 RESID 257 (L): H 8.090 8.090 7.467 0.623 RESID 258 (S): N 113.507 113.507 114.167 -0.660 RESID 258 (S): HA 4.237 4.237 4.129 0.108 RESID 258 (S): CA 57.679 57.679 58.650 -0.971 RESID 258 (S): CB 63.566 63.566 63.060 0.506 RESID 258 (S): H 7.917 7.917 7.949 -0.032 RESID 259 (A): N 123.418 123.418 126.100 -2.682 RESID 259 (A): HA 4.345 4.345 4.487 -0.142 RESID 259 (A): CA 52.098 52.098 52.355 -0.257 RESID 259 (A): CB 19.396 19.396 20.060 -0.664 RESID 259 (A): H 7.027 7.027 7.559 -0.532 RESID 260 (K): N 121.080 121.080 120.449 0.631 RESID 260 (K): HA 4.910 4.910 4.517 0.393 RESID 260 (K): CA 56.080 56.080 56.877 -0.797 RESID 260 (K): CB 33.089 33.089 32.934 0.155 RESID 260 (K): H 8.842 8.842 8.532 0.310 RESID 261 (I): N 120.615 120.615 123.341 -2.726 RESID 261 (I): HA 3.832 3.832 3.833 -0.001 RESID 261 (I): CA 65.344 65.344 64.796 0.548 RESID 261 (I): CB 38.132 38.132 37.765 0.367 RESID 261 (I): H 8.526 8.526 8.218 0.308 RESID 262 (E): N 124.074 124.074 117.707 6.367 RESID 262 (E): HA 3.987 3.987 3.952 0.035 RESID 262 (E): CA 59.694 59.694 57.481 2.213 RESID 262 (E): CB 29.039 29.039 27.556 1.483 RESID 262 (E): H 9.534 9.534 8.826 0.708 RESID 263 (S): N 115.833 115.833 116.421 -0.588 RESID 263 (S): HA 4.349 4.349 4.295 0.054 RESID 263 (S): CA 60.178 60.178 59.910 0.268 RESID 263 (S): CB 64.041 64.041 63.104 0.937 RESID 263 (S): H 7.929 7.929 7.721 0.208 RESID 264 (M): N 120.055 120.055 117.613 2.442 RESID 264 (M): HA 4.238 4.238 4.472 -0.234 RESID 264 (M): H 7.651 7.651 7.448 0.203 RESID 265 (N): N 116.108 116.108 116.936 -0.828 RESID 265 (N): HA 4.361 4.361 4.324 0.037 RESID 265 (N): CA 54.272 54.272 53.750 0.522 RESID 265 (N): CB 37.620 37.620 37.012 0.608 RESID 265 (N): H 7.876 7.876 7.722 0.154 RESID 266 (L): N 119.318 119.318 117.836 1.482 RESID 266 (L): HA 4.399 4.399 4.402 -0.003 RESID 266 (L): CA 54.266 54.266 54.273 -0.007 RESID 266 (L): CB 43.892 43.892 42.980 0.912 RESID 266 (L): H 8.625 8.625 7.812 0.813 RESID 267 (S): N 120.886 120.886 116.120 4.766 RESID 267 (S): HA 4.206 4.206 4.347 -0.141 RESID 267 (S): CA 58.963 58.963 57.854 1.109 RESID 267 (S): CB 63.245 63.245 64.449 -1.204 RESID 267 (S): H 10.436 10.436 8.897 1.539 RESID 268 (A): N 125.713 125.713 130.948 -5.235 RESID 268 (A): HA 4.174 4.174 4.145 0.029 RESID 268 (A): CA 56.075 56.075 54.415 1.660 RESID 268 (A): CB 17.940 17.940 18.781 -0.841 RESID 268 (A): H 8.709 8.709 8.928 -0.219 RESID 269 (R): N 116.701 116.701 118.609 -1.908 RESID 269 (R): HA 4.103 4.103 4.095 0.008 RESID 269 (R): CA 59.536 59.536 58.069 1.468 RESID 269 (R): CB 29.883 29.883 29.324 0.559 RESID 269 (R): H 8.452 8.452 8.015 0.437 RESID 270 (C): N 121.875 121.875 118.020 3.855 RESID 270 (C): HA 4.026 4.026 4.214 -0.188 RESID 270 (C): CA 62.503 62.503 61.963 0.540 RESID 270 (C): CB 26.925 26.925 27.478 -0.553 RESID 270 (C): H 7.600 7.600 7.672 -0.072 RESID 271 (F): N 118.907 118.907 121.552 -2.645 RESID 271 (F): HA 3.780 3.780 4.174 -0.394 RESID 271 (F): CA 62.526 62.526 61.395 1.131 RESID 271 (F): CB 39.345 39.345 39.411 -0.066 RESID 271 (F): H 8.982 8.982 7.657 1.325 RESID 272 (N): N 116.571 116.571 117.851 -1.280 RESID 272 (N): HA 4.214 4.214 4.478 -0.264 RESID 272 (N): CA 56.645 56.645 56.549 0.096 RESID 272 (N): CB 38.451 38.451 38.520 -0.069 RESID 272 (N): H 8.791 8.791 8.715 0.076 RESID 273 (C): N 117.576 117.576 120.309 -2.733 RESID 273 (C): HA 4.189 4.189 4.054 0.135 RESID 273 (C): CA 62.465 62.465 63.101 -0.636 RESID 273 (C): CB 26.474 26.474 27.765 -1.290 RESID 273 (C): H 7.483 7.483 7.701 -0.218 RESID 274 (L): N 118.779 118.779 120.050 -1.271 RESID 274 (L): HA 3.983 3.983 3.797 0.186 RESID 274 (L): CA 56.598 56.598 57.858 -1.260 RESID 274 (L): CB 41.839 41.839 41.538 0.301 RESID 274 (L): H 7.122 7.122 7.910 -0.788 RESID 275 (D): N 121.170 121.170 116.833 4.337 RESID 275 (D): HA 4.084 4.084 4.161 -0.077 RESID 275 (D): CA 57.349 57.349 56.915 0.434 RESID 275 (D): CB 43.084 43.084 40.563 2.521 RESID 275 (D): H 8.736 8.736 8.150 0.586 RESID 276 (K): N 117.184 117.184 118.992 -1.808 RESID 276 (K): HA 4.042 4.042 4.161 -0.119 RESID 276 (K): CA 58.516 58.516 57.867 0.649 RESID 276 (K): CB 32.087 32.087 32.505 -0.418 RESID 276 (K): H 7.873 7.873 7.455 0.418 RESID 277 (I): N 111.434 111.434 113.131 -1.697 RESID 277 (I): HA 4.553 4.553 4.144 0.409 RESID 277 (I): CA 61.255 61.255 62.299 -1.044 RESID 277 (I): CB 37.994 37.994 38.351 -0.357 RESID 277 (I): H 6.951 6.951 7.576 -0.625 RESID 278 (G): N 110.193 110.193 108.398 1.795 RESID 278 (G): CA 45.897 45.897 44.729 1.168 RESID 278 (G): H 7.704 7.704 7.596 0.108 RESID 279 (I): N 122.450 122.450 121.430 1.020 RESID 279 (I): HA 3.902 3.902 4.138 -0.236 RESID 279 (I): CA 61.185 61.185 62.163 -0.978 RESID 279 (I): CB 36.251 36.251 37.631 -1.380 RESID 279 (I): H 7.428 7.428 8.180 -0.752 RESID 280 (K): N 127.058 127.058 125.053 2.005 RESID 280 (K): HA 4.335 4.335 4.352 -0.017 RESID 280 (K): CA 57.172 57.172 55.959 1.213 RESID 280 (K): CB 28.810 28.810 34.308 -5.498 RESID 280 (K): H 9.492 9.492 9.327 0.165 RESID 281 (Y): N 121.504 121.504 117.043 4.461 RESID 281 (Y): HA 5.385 5.385 4.942 0.443 RESID 281 (Y): CA 56.978 56.978 57.403 -0.425 RESID 281 (Y): CB 42.226 42.226 41.123 1.103 RESID 281 (Y): H 9.048 9.048 7.671 1.377 RESID 282 (V): N 124.328 124.328 122.572 1.756 RESID 282 (V): HA 3.396 3.396 3.710 -0.314 RESID 282 (V): CA 67.157 67.157 67.180 -0.023 RESID 282 (V): CB 32.199 32.199 31.572 0.627 RESID 282 (V): H 9.168 9.168 9.026 0.142 RESID 283 (G): N 104.049 104.049 107.489 -3.440 RESID 283 (G): CA 48.390 48.390 47.930 0.460 RESID 283 (G): H 8.949 8.949 8.429 0.520 RESID 284 (E): N 117.609 117.609 121.634 -4.025 RESID 284 (E): HA 3.900 3.900 4.253 -0.353 RESID 284 (E): CA 59.978 59.978 58.797 1.181 RESID 284 (E): CB 30.941 30.941 29.492 1.449 RESID 284 (E): H 7.669 7.669 7.580 0.089 RESID 285 (L): N 116.945 116.945 121.153 -4.208 RESID 285 (L): HA 4.203 4.203 4.058 0.145 RESID 285 (L): CA 57.098 57.098 57.908 -0.810 RESID 285 (L): CB 42.620 42.620 42.135 0.485 RESID 285 (L): H 7.433 7.433 8.078 -0.645 RESID 286 (V): N 118.498 118.498 118.630 -0.132 RESID 286 (V): HA 3.895 3.895 3.799 0.096 RESID 286 (V): CA 64.261 64.261 66.804 -2.543 RESID 286 (V): CB 31.886 31.886 32.093 -0.207 RESID 286 (V): H 6.921 6.921 8.267 -1.346 RESID 287 (L): N 116.687 116.687 119.149 -2.462 RESID 287 (L): HA 4.062 4.062 4.153 -0.091 RESID 287 (L): CA 55.996 55.996 56.133 -0.137 RESID 287 (L): CB 43.645 43.645 42.113 1.532 RESID 287 (L): H 6.993 6.993 8.225 -1.232 RESID 288 (M): N 120.843 120.843 120.449 0.394 RESID 288 (M): HA 4.402 4.402 4.516 -0.114 RESID 288 (M): CA 56.789 56.789 55.125 1.664 RESID 288 (M): CB 34.830 34.830 31.123 3.707 RESID 288 (M): H 7.253 7.253 7.552 -0.299 RESID 289 (S): N 118.474 118.474 117.608 0.866 RESID 289 (S): HA 4.614 4.614 4.317 0.297 RESID 289 (S): CA 56.946 56.946 58.097 -1.151 RESID 289 (S): CB 65.642 65.642 64.596 1.046 RESID 289 (S): H 8.786 8.786 8.030 0.756 RESID 290 (E): N 122.996 122.996 124.879 -1.883 RESID 290 (E): HA 3.958 3.958 4.014 -0.056 RESID 290 (E): CA 60.482 60.482 59.971 0.511 RESID 290 (E): CB 30.011 30.011 29.649 0.362 RESID 290 (E): H 9.033 9.033 9.205 -0.172 RESID 291 (E): N 117.079 117.079 117.453 -0.374 RESID 291 (E): HA 3.863 3.863 4.105 -0.242 RESID 291 (E): CA 59.707 59.707 58.995 0.712 RESID 291 (E): CB 29.375 29.375 29.194 0.181 RESID 291 (E): H 8.461 8.461 8.161 0.300 RESID 292 (E): N 121.622 121.622 119.802 1.820 RESID 292 (E): HA 3.926 3.926 4.127 -0.201 RESID 292 (E): CA 59.165 59.165 58.576 0.589 RESID 292 (E): CB 30.127 30.127 29.660 0.467 RESID 292 (E): H 7.828 7.828 7.789 0.039 RESID 293 (L): N 122.422 122.422 121.608 0.814 RESID 293 (L): HA 4.163 4.163 4.160 0.003 RESID 293 (L): CA 58.416 58.416 57.810 0.606 RESID 293 (L): CB 42.603 42.603 42.227 0.376 RESID 293 (L): H 8.384 8.384 8.392 -0.008 RESID 294 (K): N 115.705 115.705 117.845 -2.140 RESID 294 (K): HA 3.818 3.818 3.928 -0.110 RESID 294 (K): CA 59.223 59.223 58.026 1.197 RESID 294 (K): CB 32.977 32.977 32.068 0.909 RESID 294 (K): H 8.196 8.196 8.421 -0.225 RESID 295 (G): N 105.521 105.521 105.774 -0.253 RESID 295 (G): CA 44.915 44.915 44.640 0.275 RESID 295 (G): H 7.477 7.477 7.724 -0.247 RESID 296 (V): N 124.484 124.484 119.178 5.306 RESID 296 (V): HA 3.688 3.688 3.957 -0.269 RESID 296 (V): CA 64.080 64.080 62.353 1.727 RESID 296 (V): CB 32.188 32.188 32.279 -0.091 RESID 296 (V): H 7.086 7.086 7.141 -0.055 RESID 297 (K): N 130.868 130.868 122.075 8.793 RESID 297 (K): HA 3.925 3.925 4.430 -0.505 RESID 297 (K): CA 58.613 58.613 56.507 2.106 RESID 297 (K): CB 32.168 32.168 32.724 -0.556 RESID 297 (K): H 8.373 8.373 8.692 -0.319 RESID 298 (N): N 117.231 117.231 117.681 -0.450 RESID 298 (N): HA 4.310 4.310 4.825 -0.515 RESID 298 (N): CA 55.135 55.135 53.235 1.900 RESID 298 (N): CB 36.738 36.738 38.593 -1.855 RESID 298 (N): H 8.862 8.862 8.182 0.680 RESID 299 (M): N 122.013 122.013 120.124 1.889 RESID 299 (M): HA 4.637 4.637 4.292 0.345 RESID 299 (M): CA 56.056 56.056 56.294 -0.238 RESID 299 (M): CB 32.369 32.369 32.693 -0.324 RESID 299 (M): H 7.892 7.892 8.042 -0.150 RESID 300 (G): N 115.564 115.564 103.910 11.654 RESID 300 (G): H 8.060 8.060 7.720 0.340 RESID 301 (K): HA 4.080 4.080 4.011 0.069 RESID 301 (K): CA 60.049 60.049 59.464 0.585 RESID 301 (K): CB 32.865 32.865 32.432 0.433 RESID 302 (K): N 117.891 117.891 119.247 -1.356 RESID 302 (K): HA 4.229 4.229 4.204 0.025 RESID 302 (K): CA 59.946 59.946 58.884 1.062 RESID 302 (K): CB 32.163 32.163 31.674 0.489 RESID 302 (K): H 8.411 8.411 8.602 -0.191 RESID 303 (S): N 118.292 118.292 116.159 2.133 RESID 303 (S): HA 4.470 4.470 4.237 0.233 RESID 303 (S): CA 58.676 58.676 62.004 -3.328 RESID 303 (S): CB 64.022 64.022 62.878 1.144 RESID 303 (S): H 7.862 7.862 8.324 -0.462 RESID 304 (Y): N 124.601 124.601 122.957 1.644 RESID 304 (Y): HA 3.993 3.993 4.202 -0.209 RESID 304 (Y): CA 62.840 62.840 61.454 1.386 RESID 304 (Y): CB 38.111 38.111 38.783 -0.672 RESID 304 (Y): H 8.317 8.317 8.564 -0.247 RESID 305 (D): N 119.911 119.911 119.073 0.838 RESID 305 (D): HA 4.208 4.208 4.286 -0.078 RESID 305 (D): CA 57.475 57.475 58.070 -0.595 RESID 305 (D): CB 40.059 40.059 40.864 -0.805 RESID 305 (D): H 8.735 8.735 8.159 0.576 RESID 306 (E): N 121.824 121.824 118.844 2.980 RESID 306 (E): HA 4.087 4.087 4.088 -0.001 RESID 306 (E): CA 59.651 59.651 58.911 0.740 RESID 306 (E): CB 29.867 29.867 29.399 0.468 RESID 306 (E): H 7.685 7.685 8.241 -0.556 RESID 307 (I): N 121.131 121.131 122.441 -1.310 RESID 307 (I): HA 3.573 3.573 3.584 -0.011 RESID 307 (I): CA 64.250 64.250 65.218 -0.968 RESID 307 (I): CB 38.330 38.330 37.836 0.494 RESID 307 (I): H 7.913 7.913 7.860 0.053 RESID 308 (A): N 123.780 123.780 120.381 3.399 RESID 308 (A): HA 4.275 4.275 3.775 0.500 RESID 308 (A): CA 55.502 55.502 55.058 0.444 RESID 308 (A): CB 17.311 17.311 17.723 -0.412 RESID 308 (A): H 8.841 8.841 8.086 0.755 RESID 309 (E): N 120.518 120.518 119.606 0.912 RESID 309 (E): HA 4.051 4.051 4.203 -0.152 RESID 309 (E): CA 59.445 59.445 59.295 0.150 RESID 309 (E): CB 29.561 29.561 29.784 -0.223 RESID 309 (E): H 8.063 8.063 8.319 -0.256 RESID 310 (K): N 120.455 120.455 118.649 1.806 RESID 310 (K): HA 4.171 4.171 4.100 0.071 RESID 310 (K): CA 58.771 58.771 57.811 0.960 RESID 310 (K): CB 32.029 32.029 32.048 -0.019 RESID 310 (K): H 7.838 7.838 7.847 -0.009 RESID 311 (L): N 120.772 120.772 121.279 -0.507 RESID 311 (L): HA 3.955 3.955 4.037 -0.082 RESID 311 (L): CA 58.484 58.484 57.561 0.923 RESID 311 (L): CB 39.768 39.768 41.345 -1.577 RESID 311 (L): H 8.711 8.711 8.337 0.374 RESID 312 (N): N 118.930 118.930 118.447 0.483 RESID 312 (N): HA 4.061 4.061 4.358 -0.297 RESID 312 (N): CA 57.788 57.788 55.976 1.812 RESID 312 (N): CB 39.052 39.052 37.964 1.088 RESID 312 (N): H 7.885 7.885 8.397 -0.512 RESID 313 (D): N 122.333 122.333 120.261 2.072 RESID 313 (D): HA 4.357 4.357 4.445 -0.088 RESID 313 (D): CA 57.478 57.478 55.946 1.532 RESID 313 (D): CB 40.747 40.747 40.650 0.097 RESID 313 (D): H 8.239 8.239 8.087 0.152 RESID 314 (L): N 119.010 119.010 119.237 -0.227 RESID 314 (L): HA 4.259 4.259 4.059 0.200 RESID 314 (L): CA 55.795 55.795 56.589 -0.794 RESID 314 (L): CB 43.881 43.881 42.706 1.175 RESID 314 (L): H 7.614 7.614 7.590 0.024 RESID 315 (G): N 104.954 104.954 102.748 2.206 RESID 315 (G): CA 44.069 44.069 44.619 -0.550 RESID 315 (G): H 7.692 7.692 7.667 0.025 RESID 316 (Y): N 119.450 119.450 122.246 -2.796 RESID 316 (Y): HA 4.719 4.719 5.057 -0.338 RESID 316 (Y): CA 55.137 55.137 54.112 1.025 RESID 316 (Y): CB 40.190 40.190 39.859 0.331 RESID 316 (Y): H 7.928 7.928 7.951 -0.023 RESID 317 (P): HA 4.320 4.320 4.304 0.016 RESID 317 (P): CA 62.821 62.821 62.532 0.289 RESID 317 (P): CB 31.673 31.673 32.403 -0.730 RESID 318 (V): N 123.901 123.901 123.932 -0.031 RESID 318 (V): HA 3.827 3.827 3.647 0.180 RESID 318 (V): CA 64.988 64.988 64.166 0.822 RESID 318 (V): CB 31.780 31.780 31.920 -0.140 RESID 318 (V): H 9.153 9.153 7.933 1.220 RESID 319 (G): N 115.851 115.851 114.855 0.996 RESID 319 (G): CA 45.032 45.032 44.717 0.315 RESID 319 (G): H 9.247 9.247 8.531 0.716 RESID 320 (T): N 119.753 119.753 115.392 4.361 RESID 320 (T): HA 4.166 4.166 4.729 -0.563 RESID 320 (T): CA 64.537 64.537 61.338 3.199 RESID 320 (T): CB 69.713 69.713 69.808 -0.095 RESID 320 (T): H 8.026 8.026 7.746 0.280 RESID 321 (E): N 129.217 129.217 123.213 6.004 RESID 321 (E): HA 4.462 4.462 4.652 -0.190 RESID 321 (E): CA 55.825 55.825 56.034 -0.209 RESID 321 (E): CB 30.777 30.777 29.937 0.840 RESID 321 (E): H 8.775 8.775 8.728 0.047 RESID 322 (L): N 127.196 127.196 119.675 7.521 RESID 322 (L): HA 4.585 4.585 4.126 0.459 RESID 322 (L): CA 54.328 54.328 57.021 -2.693 RESID 322 (L): CB 43.890 43.890 41.375 2.515 RESID 322 (L): H 8.497 8.497 8.113 0.384 RESID 323 (S): N 121.633 121.633 109.508 12.125 RESID 323 (S): HA 4.738 4.738 4.668 0.070 RESID 323 (S): CA 56.957 56.957 57.440 -0.483 RESID 323 (S): CB 62.654 62.654 63.400 -0.746 RESID 323 (S): H 9.063 9.063 7.864 1.199 RESID 324 (P): HA 4.207 4.207 4.660 -0.453 RESID 324 (P): CA 66.415 66.415 63.210 3.205 RESID 324 (P): CB 31.582 31.582 30.936 0.646 RESID 325 (E): N 118.015 118.015 120.911 -2.896 RESID 325 (E): HA 4.104 4.104 3.898 0.206 RESID 325 (E): CA 60.257 60.257 59.387 0.870 RESID 325 (E): CB 29.004 29.004 28.715 0.289 RESID 325 (E): H 8.816 8.816 8.084 0.732 RESID 326 (Q): N 122.150 122.150 117.713 4.437 RESID 326 (Q): HA 4.087 4.087 4.027 0.060 RESID 326 (Q): CA 58.867 58.867 58.378 0.489 RESID 326 (Q): CB 29.481 29.481 27.755 1.726 RESID 326 (Q): H 7.906 7.906 8.543 -0.637 RESID 327 (R): N 121.206 121.206 120.337 0.869 RESID 327 (R): HA 3.748 3.748 3.910 -0.162 RESID 327 (R): CA 60.546 60.546 58.683 1.863 RESID 327 (R): CB 30.358 30.358 28.959 1.399 RESID 327 (R): H 8.752 8.752 8.409 0.343 RESID 328 (E): N 119.292 119.292 119.396 -0.104 RESID 328 (E): HA 4.045 4.045 3.950 0.095 RESID 328 (E): CA 59.383 59.383 59.011 0.372 RESID 328 (E): CB 29.376 29.376 28.607 0.769 RESID 328 (E): H 8.134 8.134 8.047 0.087 RESID 329 (S): N 114.822 114.822 115.634 -0.812 RESID 329 (S): HA 4.153 4.153 4.242 -0.089 RESID 329 (S): CA 61.575 61.575 60.540 1.035 RESID 329 (S): CB 62.999 62.999 63.272 -0.273 RESID 329 (S): H 8.019 8.019 7.894 0.125 RESID 330 (L): N 124.262 124.262 123.625 0.637 RESID 330 (L): HA 4.088 4.088 3.974 0.114 RESID 330 (L): CA 58.055 58.055 57.705 0.350 RESID 330 (L): CB 41.531 41.531 41.622 -0.091 RESID 330 (L): H 8.065 8.065 7.517 0.548 RESID 331 (K): N 119.787 119.787 118.798 0.989 RESID 331 (K): HA 3.777 3.777 3.856 -0.079 RESID 331 (K): CA 60.542 60.542 59.744 0.798 RESID 331 (K): CB 32.460 32.460 31.508 0.952 RESID 331 (K): H 8.301 8.301 8.196 0.105 RESID 332 (K): N 118.371 118.371 119.082 -0.711 RESID 332 (K): HA 4.051 4.051 4.107 -0.056 RESID 332 (K): CA 59.287 59.287 58.714 0.573 RESID 332 (K): CB 32.330 32.330 32.031 0.299 RESID 332 (K): H 7.949 7.949 7.905 0.044 RESID 333 (R): N 121.162 121.162 120.095 1.067 RESID 333 (R): HA 3.996 3.996 3.982 0.013 RESID 333 (R): CA 59.384 59.384 59.236 0.148 RESID 333 (R): CB 30.267 30.267 30.202 0.065 RESID 333 (R): H 7.861 7.861 7.767 0.094 RESID 334 (L): N 119.003 119.003 118.223 0.780 RESID 334 (L): HA 3.809 3.809 4.030 -0.221 RESID 334 (L): CA 57.483 57.483 57.602 -0.118 RESID 334 (L): CB 40.927 40.927 42.101 -1.174 RESID 334 (L): H 8.147 8.147 8.341 -0.194 RESID 335 (E): N 120.234 120.234 120.687 -0.453 RESID 335 (E): HA 4.012 4.012 3.942 0.070 RESID 335 (E): CA 59.212 59.212 59.566 -0.354 RESID 335 (E): CB 29.659 29.659 29.414 0.245 RESID 335 (E): H 7.987 7.987 7.741 0.246 RESID 336 (K): N 118.859 118.859 115.867 2.992 RESID 336 (K): HA 4.222 4.222 4.325 -0.103 RESID 336 (K): CA 57.780 57.780 56.568 1.212 RESID 336 (K): CB 32.314 32.314 31.728 0.586 RESID 336 (K): H 7.516 7.516 7.752 -0.236 RESID 337 (L): N 120.668 120.668 118.439 2.229 RESID 337 (L): HA 4.112 4.112 4.040 0.072 RESID 337 (L): CA 56.784 56.784 57.053 -0.269 RESID 337 (L): CB 41.913 41.913 41.816 0.097 RESID 337 (L): H 7.502 7.502 7.404 0.098 RESID 338 (E): N 118.940 118.940 116.085 2.855 RESID 338 (E): HA 4.324 4.324 4.397 -0.073 RESID 338 (E): CA 56.672 56.672 56.212 0.461 RESID 338 (E): CB 30.780 30.780 32.257 -1.477 RESID 338 (E): H 7.670 7.670 7.831 -0.161 RESID 339 (D): N 122.178 122.178 122.244 -0.066 RESID 339 (D): HA 4.626 4.626 4.813 -0.187 RESID 339 (D): CA 54.801 54.801 54.635 0.166 RESID 339 (D): CB 41.251 41.251 41.798 -0.547 RESID 339 (D): H 8.042 8.042 8.327 -0.285 RESID 340 (K): N 122.889 122.889 120.118 2.771 RESID 340 (K): HA 4.371 4.371 4.485 -0.114 RESID 340 (K): CA 56.560 56.560 55.451 1.109 RESID 340 (K): CB 32.807 32.807 32.913 -0.106 RESID 340 (K): H 8.309 8.309 8.441 -0.132 RESID 341 (G): N 110.423 110.423 108.548 1.875 RESID 341 (G): CA 45.586 45.586 44.722 0.863 RESID 341 (G): H 8.452 8.452 7.896 0.556 RESID 342 (G): N 109.655 109.655 108.750 0.905 RESID 342 (G): CA 45.463 45.463 44.630 0.833 RESID 342 (G): H 8.305 8.305 8.527 -0.222 RESID 343 (N): N 119.720 119.720 120.120 -0.400 RESID 343 (N): CA 53.210 53.210 53.227 -0.017 RESID 343 (N): CB 39.578 39.578 39.024 0.554 RESID 343 (N): H 8.364 8.364 8.189 0.175 N HA C CA CB H RESID 233 (V): 0.230 -0.823 ----- 0.264 0.434 -0.421 RESID 234 (F): 3.446 -0.933 ----- 0.425 -0.959 -0.448 RESID 235 (G): 3.388 ----- ----- 0.979 ----- -0.786 RESID 236 (E): 1.424 -0.202 ----- 0.573 0.086 -0.227 RESID 237 (R): 1.547 ----- ----- ----- ----- 0.238 RESID 238 (P): ----- ----- ----- 0.282 -0.352 ----- RESID 239 (I): 2.579 -0.602 ----- 0.855 -1.734 -0.334 RESID 240 (A): 1.900 ----- ----- 0.969 -1.650 -0.502 RESID 241 (N): 1.136 ----- ----- 0.740 -0.010 -0.274 RESID 242 (T): -2.539 0.128 ----- -1.540 0.550 0.120 RESID 243 (E): -3.663 -0.263 ----- 1.062 0.518 -0.166 RESID 244 (Y): -1.656 -0.074 ----- -1.334 -0.158 -0.490 RESID 245 (S): 7.685 0.041 ----- 0.802 -0.519 0.548 RESID 246 (G): 0.046 ----- ----- 0.273 ----- -0.594 RESID 247 (D): -0.423 0.292 ----- 0.353 0.814 0.087 RESID 248 (Y): -0.783 0.121 ----- -0.882 -0.241 -0.367 RESID 249 (A): 5.702 0.057 ----- 0.861 -1.111 0.825 RESID 250 (Q): 2.168 -0.288 ----- 0.633 -0.525 -0.332 RESID 251 (R): 2.803 -0.159 ----- ----- ----- -0.245 RESID 252 (D): ----- 0.315 ----- -2.862 1.723 ----- RESID 253 (D): 1.850 0.201 ----- -1.502 0.268 -0.231 RESID 254 (A): 3.257 -0.067 ----- 0.185 0.547 0.300 RESID 255 (K): 2.007 0.115 ----- -1.256 0.735 0.235 RESID 256 (D): 0.408 -0.133 ----- 0.433 ----- 0.518 RESID 257 (L): -0.189 -0.157 ----- -0.162 0.235 0.623 RESID 258 (S): -0.660 0.108 ----- -0.971 0.506 -0.032 RESID 259 (A): -2.682 -0.142 ----- -0.257 -0.664 -0.532 RESID 260 (K): 0.631 0.393 ----- -0.797 0.155 0.310 RESID 261 (I): -2.726 -0.001 ----- 0.548 0.367 0.308 RESID 262 (E): 6.367 0.035 ----- 2.213 1.483 0.708 RESID 263 (S): -0.588 0.054 ----- 0.268 0.937 0.208 RESID 264 (M): 2.442 -0.234 ----- ----- ----- 0.203 RESID 265 (N): -0.828 0.037 ----- 0.522 0.608 0.154 RESID 266 (L): 1.482 -0.003 ----- -0.007 0.912 0.813 RESID 267 (S): 4.766 -0.141 ----- 1.109 -1.204 1.539 RESID 268 (A): -5.235 0.029 ----- 1.660 -0.841 -0.219 RESID 269 (R): -1.908 0.008 ----- 1.468 0.559 0.437 RESID 270 (C): 3.855 -0.188 ----- 0.540 -0.553 -0.072 RESID 271 (F): -2.645 -0.394 ----- 1.131 -0.066 1.325 RESID 272 (N): -1.280 -0.264 ----- 0.096 -0.069 0.076 RESID 273 (C): -2.733 0.135 ----- -0.636 -1.290 -0.218 RESID 274 (L): -1.271 0.186 ----- -1.260 0.301 -0.788 RESID 275 (D): 4.337 -0.077 ----- 0.434 2.521 0.586 RESID 276 (K): -1.808 -0.119 ----- 0.649 -0.418 0.418 RESID 277 (I): -1.697 0.409 ----- -1.044 -0.357 -0.625 RESID 278 (G): 1.795 ----- ----- 1.168 ----- 0.108 RESID 279 (I): 1.020 -0.236 ----- -0.978 -1.380 -0.752 RESID 280 (K): 2.005 -0.017 ----- 1.213 -5.498 0.165 RESID 281 (Y): 4.461 0.443 ----- -0.425 1.103 1.377 RESID 282 (V): 1.756 -0.314 ----- -0.023 0.627 0.142 RESID 283 (G): -3.440 ----- ----- 0.460 ----- 0.520 RESID 284 (E): -4.025 -0.353 ----- 1.181 1.449 0.089 RESID 285 (L): -4.208 0.145 ----- -0.810 0.485 -0.645 RESID 286 (V): -0.132 0.096 ----- -2.543 -0.207 -1.346 RESID 287 (L): -2.462 -0.091 ----- -0.137 1.532 -1.232 RESID 288 (M): 0.394 -0.114 ----- 1.664 3.707 -0.299 RESID 289 (S): 0.866 0.297 ----- -1.151 1.046 0.756 RESID 290 (E): -1.883 -0.056 ----- 0.511 0.362 -0.172 RESID 291 (E): -0.374 -0.242 ----- 0.712 0.181 0.300 RESID 292 (E): 1.820 -0.201 ----- 0.589 0.467 0.039 RESID 293 (L): 0.814 0.003 ----- 0.606 0.376 -0.008 RESID 294 (K): -2.140 -0.110 ----- 1.197 0.909 -0.225 RESID 295 (G): -0.253 ----- ----- 0.275 ----- -0.247 RESID 296 (V): 5.306 -0.269 ----- 1.727 -0.091 -0.055 RESID 297 (K): 8.793 -0.505 ----- 2.106 -0.556 -0.319 RESID 298 (N): -0.450 -0.515 ----- 1.900 -1.855 0.680 RESID 299 (M): 1.889 0.345 ----- -0.238 -0.324 -0.150 RESID 300 (G): 11.654 ----- ----- ----- ----- 0.340 RESID 301 (K): ----- 0.069 ----- 0.585 0.433 ----- RESID 302 (K): -1.356 0.025 ----- 1.062 0.489 -0.191 RESID 303 (S): 2.133 0.233 ----- -3.328 1.144 -0.462 RESID 304 (Y): 1.644 -0.209 ----- 1.386 -0.672 -0.247 RESID 305 (D): 0.838 -0.078 ----- -0.595 -0.805 0.576 RESID 306 (E): 2.980 -0.001 ----- 0.740 0.468 -0.556 RESID 307 (I): -1.310 -0.011 ----- -0.968 0.494 0.053 RESID 308 (A): 3.399 0.500 ----- 0.444 -0.412 0.755 RESID 309 (E): 0.912 -0.152 ----- 0.150 -0.223 -0.256 RESID 310 (K): 1.806 0.071 ----- 0.960 -0.019 -0.009 RESID 311 (L): -0.507 -0.082 ----- 0.923 -1.577 0.374 RESID 312 (N): 0.483 -0.297 ----- 1.812 1.088 -0.512 RESID 313 (D): 2.072 -0.088 ----- 1.532 0.097 0.152 RESID 314 (L): -0.227 0.200 ----- -0.794 1.175 0.024 RESID 315 (G): 2.206 ----- ----- -0.550 ----- 0.025 RESID 316 (Y): -2.796 -0.338 ----- 1.025 0.331 -0.023 RESID 317 (P): ----- 0.016 ----- 0.289 -0.730 ----- RESID 318 (V): -0.031 0.180 ----- 0.822 -0.140 1.220 RESID 319 (G): 0.996 ----- ----- 0.315 ----- 0.716 RESID 320 (T): 4.361 -0.563 ----- 3.199 -0.095 0.280 RESID 321 (E): 6.004 -0.190 ----- -0.209 0.840 0.047 RESID 322 (L): 7.521 0.459 ----- -2.693 2.515 0.384 RESID 323 (S): 12.125 0.070 ----- -0.483 -0.746 1.199 RESID 324 (P): ----- -0.453 ----- 3.205 0.646 ----- RESID 325 (E): -2.896 0.206 ----- 0.870 0.289 0.732 RESID 326 (Q): 4.437 0.060 ----- 0.489 1.726 -0.637 RESID 327 (R): 0.869 -0.162 ----- 1.863 1.399 0.343 RESID 328 (E): -0.104 0.095 ----- 0.372 0.769 0.087 RESID 329 (S): -0.812 -0.089 ----- 1.035 -0.273 0.125 RESID 330 (L): 0.637 0.114 ----- 0.350 -0.091 0.548 RESID 331 (K): 0.989 -0.079 ----- 0.798 0.952 0.105 RESID 332 (K): -0.711 -0.056 ----- 0.573 0.299 0.044 RESID 333 (R): 1.067 0.013 ----- 0.148 0.065 0.094 RESID 334 (L): 0.780 -0.221 ----- -0.118 -1.174 -0.194 RESID 335 (E): -0.453 0.070 ----- -0.354 0.245 0.246 RESID 336 (K): 2.992 -0.103 ----- 1.212 0.586 -0.236 RESID 337 (L): 2.229 0.072 ----- -0.269 0.097 0.098 RESID 338 (E): 2.855 -0.073 ----- 0.461 -1.477 -0.161 RESID 339 (D): -0.066 -0.187 ----- 0.166 -0.547 -0.285 RESID 340 (K): 2.771 -0.114 ----- 1.109 -0.106 -0.132 RESID 341 (G): 1.875 ----- ----- 0.863 ----- 0.556 RESID 342 (G): 0.905 ----- ----- 0.833 ----- -0.222 RESID 343 (N): -0.400 ----- ----- -0.017 0.554 0.175 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 107 Average Difference: -1.049 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 115 Average Difference: 0.047 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 108 Average Difference: -0.320 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 97 Average Difference: -0.118 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 107 Average Difference: -0.059 +/- 0.511 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 109.270 0.787 RESID 232 (G): CA 45.411 45.411 44.979 0.432 RESID 232 (G): H 8.313 8.313 9.422 -1.109 RESID 233 (V): N 120.049 120.049 116.876 3.173 RESID 233 (V): HA 4.029 4.029 4.570 -0.541 RESID 233 (V): CA 62.498 62.498 61.757 0.742 RESID 233 (V): CB 32.687 32.687 32.356 0.331 RESID 233 (V): H 7.866 7.866 8.449 -0.583 RESID 234 (F): N 124.212 124.212 118.744 5.468 RESID 234 (F): HA 4.617 4.617 5.001 -0.384 RESID 234 (F): CA 57.999 57.999 56.853 1.146 RESID 234 (F): CB 39.537 39.537 39.927 -0.390 RESID 234 (F): H 8.342 8.342 7.576 0.766 RESID 235 (G): N 111.312 111.312 108.562 2.750 RESID 235 (G): CA 45.343 45.343 45.075 0.268 RESID 235 (G): H 8.189 8.189 8.421 -0.232 RESID 236 (E): N 121.464 121.464 118.777 2.687 RESID 236 (E): HA 4.284 4.284 4.693 -0.409 RESID 236 (E): CA 56.450 56.450 55.478 0.972 RESID 236 (E): CB 30.569 30.569 31.301 -0.732 RESID 236 (E): H 8.222 8.222 8.391 -0.169 RESID 237 (R): N 124.006 124.006 120.841 3.165 RESID 237 (R): H 8.323 8.323 8.785 -0.462 RESID 238 (P): CA 63.221 63.221 62.854 0.367 RESID 238 (P): CB 32.087 32.087 32.800 -0.712 RESID 239 (I): N 122.235 122.235 119.528 2.707 RESID 239 (I): HA 4.101 4.101 4.251 -0.150 RESID 239 (I): CA 61.230 61.230 60.161 1.069 RESID 239 (I): CB 38.860 38.860 40.650 -1.790 RESID 239 (I): H 8.177 8.177 7.942 0.235 RESID 240 (A): N 128.772 128.772 130.443 -1.671 RESID 240 (A): CA 52.460 52.460 52.478 -0.018 RESID 240 (A): CB 19.531 19.531 18.822 0.709 RESID 240 (A): H 8.328 8.328 8.440 -0.112 RESID 241 (N): N 119.442 119.442 121.680 -2.238 RESID 241 (N): CA 53.467 53.467 54.361 -0.894 RESID 241 (N): CB 39.348 39.348 38.827 0.521 RESID 241 (N): H 8.422 8.422 9.084 -0.662 RESID 242 (T): N 114.938 114.938 114.003 0.935 RESID 242 (T): HA 4.307 4.307 4.668 -0.361 RESID 242 (T): CA 62.174 62.174 62.129 0.045 RESID 242 (T): CB 69.932 69.932 72.025 -2.093 RESID 242 (T): H 8.082 8.082 7.981 0.101 RESID 243 (E): N 123.680 123.680 122.353 1.327 RESID 243 (E): HA 4.258 4.258 4.872 -0.614 RESID 243 (E): CA 56.781 56.781 55.507 1.274 RESID 243 (E): CB 30.249 30.249 33.101 -2.852 RESID 243 (E): H 8.371 8.371 8.815 -0.444 RESID 244 (Y): N 122.144 122.144 119.252 2.892 RESID 244 (Y): HA 4.244 4.244 5.179 -0.935 RESID 244 (Y): CA 57.966 57.966 56.947 1.019 RESID 244 (Y): CB 38.905 38.905 39.955 -1.050 RESID 244 (Y): H 8.167 8.167 8.524 -0.357 RESID 245 (S): N 119.209 119.209 115.177 4.032 RESID 245 (S): HA 4.421 4.421 4.755 -0.334 RESID 245 (S): CA 58.339 58.339 57.225 1.114 RESID 245 (S): CB 64.151 64.151 65.758 -1.607 RESID 245 (S): H 8.212 8.212 8.490 -0.278 RESID 246 (G): N 111.084 111.084 108.688 2.396 RESID 246 (G): CA 45.462 45.462 45.212 0.250 RESID 246 (G): H 7.773 7.773 8.407 -0.634 RESID 247 (D): N 121.192 121.192 122.184 -0.992 RESID 247 (D): HA 4.572 4.572 4.608 -0.036 RESID 247 (D): CA 54.485 54.485 54.393 0.092 RESID 247 (D): CB 41.262 41.262 40.552 0.710 RESID 247 (D): H 8.164 8.164 8.428 -0.264 RESID 248 (Y): N 121.775 121.775 125.311 -3.536 RESID 248 (Y): HA 4.457 4.457 4.211 0.246 RESID 248 (Y): CA 58.297 58.297 60.510 -2.213 RESID 248 (Y): CB 38.680 38.680 39.197 -0.517 RESID 248 (Y): H 8.089 8.089 8.731 -0.642 RESID 249 (A): N 125.380 125.380 119.539 5.841 RESID 249 (A): HA 4.533 4.533 4.646 -0.113 RESID 249 (A): CA 52.742 52.742 51.423 1.319 RESID 249 (A): CB 19.157 19.157 21.471 -2.314 RESID 249 (A): H 8.070 8.070 7.670 0.400 RESID 250 (Q): N 119.783 119.783 119.104 0.679 RESID 250 (Q): HA 4.212 4.212 4.642 -0.430 RESID 250 (Q): CA 56.009 56.009 55.583 0.426 RESID 250 (Q): CB 29.327 29.327 31.803 -2.476 RESID 250 (Q): H 8.104 8.104 8.568 -0.464 RESID 251 (R): N 123.242 123.242 121.216 2.026 RESID 251 (R): HA 4.286 4.286 4.679 -0.393 RESID 251 (R): H 8.201 8.201 8.800 -0.599 RESID 252 (D): HA 4.639 4.639 4.430 0.209 RESID 252 (D): CA 54.426 54.426 57.456 -3.030 RESID 252 (D): CB 41.970 41.970 39.892 2.078 RESID 253 (D): N 122.466 122.466 119.845 2.621 RESID 253 (D): HA 4.550 4.550 4.516 0.034 RESID 253 (D): CA 54.992 54.992 56.032 -1.040 RESID 253 (D): CB 41.071 41.071 40.278 0.793 RESID 253 (D): H 8.357 8.357 8.565 -0.208 RESID 254 (A): N 123.795 123.795 121.894 1.901 RESID 254 (A): HA 4.255 4.255 4.173 0.082 RESID 254 (A): CA 53.297 53.297 53.810 -0.513 RESID 254 (A): CB 18.729 18.729 18.349 0.381 RESID 254 (A): H 8.163 8.163 7.697 0.467 RESID 255 (K): N 120.633 120.633 119.580 1.053 RESID 255 (K): HA 4.162 4.162 4.055 0.107 RESID 255 (K): CA 57.764 57.764 58.331 -0.567 RESID 255 (K): CB 32.685 32.685 32.499 0.186 RESID 255 (K): H 8.066 8.066 7.564 0.502 RESID 256 (D): N 120.534 120.534 119.047 1.487 RESID 256 (D): HA 4.534 4.534 4.625 -0.091 RESID 256 (D): CA 55.790 55.790 54.446 1.344 RESID 256 (D): H 8.256 8.256 7.962 0.294 RESID 257 (L): N 119.499 119.499 119.184 0.315 RESID 257 (L): HA 4.031 4.031 4.135 -0.104 RESID 257 (L): CA 56.320 56.320 56.677 -0.357 RESID 257 (L): CB 41.589 41.589 41.538 0.051 RESID 257 (L): H 8.090 8.090 7.386 0.704 RESID 258 (S): N 113.507 113.507 114.180 -0.673 RESID 258 (S): HA 4.237 4.237 4.163 0.074 RESID 258 (S): CA 57.679 57.679 58.594 -0.915 RESID 258 (S): CB 63.566 63.566 62.904 0.662 RESID 258 (S): H 7.917 7.917 8.138 -0.221 RESID 259 (A): N 123.418 123.418 125.825 -2.407 RESID 259 (A): HA 4.345 4.345 4.272 0.073 RESID 259 (A): CA 52.098 52.098 51.855 0.243 RESID 259 (A): CB 19.396 19.396 20.011 -0.615 RESID 259 (A): H 7.027 7.027 7.726 -0.699 RESID 260 (K): N 121.080 121.080 121.732 -0.652 RESID 260 (K): HA 4.910 4.910 4.639 0.271 RESID 260 (K): CA 56.080 56.080 56.435 -0.355 RESID 260 (K): CB 33.089 33.089 33.298 -0.209 RESID 260 (K): H 8.842 8.842 8.710 0.132 RESID 261 (I): N 120.615 120.615 125.097 -4.482 RESID 261 (I): HA 3.832 3.832 3.822 0.010 RESID 261 (I): CA 65.344 65.344 64.838 0.506 RESID 261 (I): CB 38.132 38.132 37.826 0.306 RESID 261 (I): H 8.526 8.526 8.375 0.151 RESID 262 (E): N 124.074 124.074 119.595 4.479 RESID 262 (E): HA 3.987 3.987 3.871 0.116 RESID 262 (E): CA 59.694 59.694 58.376 1.318 RESID 262 (E): CB 29.039 29.039 28.521 0.518 RESID 262 (E): H 9.534 9.534 8.857 0.677 RESID 263 (S): N 115.833 115.833 114.690 1.143 RESID 263 (S): HA 4.349 4.349 4.317 0.032 RESID 263 (S): CA 60.178 60.178 59.692 0.486 RESID 263 (S): CB 64.041 64.041 63.319 0.722 RESID 263 (S): H 7.929 7.929 7.722 0.207 RESID 264 (M): N 120.055 120.055 117.529 2.526 RESID 264 (M): HA 4.238 4.238 4.562 -0.324 RESID 264 (M): H 7.651 7.651 7.341 0.310 RESID 265 (N): N 116.108 116.108 117.018 -0.910 RESID 265 (N): HA 4.361 4.361 4.313 0.048 RESID 265 (N): CA 54.272 54.272 53.790 0.482 RESID 265 (N): CB 37.620 37.620 36.747 0.873 RESID 265 (N): H 7.876 7.876 7.714 0.162 RESID 266 (L): N 119.318 119.318 117.365 1.953 RESID 266 (L): HA 4.399 4.399 4.427 -0.028 RESID 266 (L): CA 54.266 54.266 54.395 -0.129 RESID 266 (L): CB 43.892 43.892 42.786 1.106 RESID 266 (L): H 8.625 8.625 7.767 0.858 RESID 267 (S): N 120.886 120.886 115.622 5.264 RESID 267 (S): HA 4.206 4.206 4.347 -0.141 RESID 267 (S): CA 58.963 58.963 57.627 1.336 RESID 267 (S): CB 63.245 63.245 64.415 -1.170 RESID 267 (S): H 10.436 10.436 8.920 1.516 RESID 268 (A): N 125.713 125.713 130.939 -5.226 RESID 268 (A): HA 4.174 4.174 4.115 0.059 RESID 268 (A): CA 56.075 56.075 54.454 1.621 RESID 268 (A): CB 17.940 17.940 18.791 -0.852 RESID 268 (A): H 8.709 8.709 8.969 -0.260 RESID 269 (R): N 116.701 116.701 118.643 -1.942 RESID 269 (R): HA 4.103 4.103 4.011 0.092 RESID 269 (R): CA 59.536 59.536 59.135 0.401 RESID 269 (R): CB 29.883 29.883 30.053 -0.171 RESID 269 (R): H 8.452 8.452 7.998 0.454 RESID 270 (C): N 121.875 121.875 117.022 4.853 RESID 270 (C): HA 4.026 4.026 4.218 -0.192 RESID 270 (C): CA 62.503 62.503 61.451 1.052 RESID 270 (C): CB 26.925 26.925 27.961 -1.036 RESID 270 (C): H 7.600 7.600 7.639 -0.039 RESID 271 (F): N 118.907 118.907 121.637 -2.730 RESID 271 (F): HA 3.780 3.780 4.171 -0.391 RESID 271 (F): CA 62.526 62.526 61.297 1.229 RESID 271 (F): CB 39.345 39.345 39.408 -0.063 RESID 271 (F): H 8.982 8.982 7.679 1.303 RESID 272 (N): N 116.571 116.571 117.763 -1.192 RESID 272 (N): HA 4.214 4.214 4.518 -0.304 RESID 272 (N): CA 56.645 56.645 56.461 0.184 RESID 272 (N): CB 38.451 38.451 38.474 -0.023 RESID 272 (N): H 8.791 8.791 8.880 -0.089 RESID 273 (C): N 117.576 117.576 119.997 -2.421 RESID 273 (C): HA 4.189 4.189 4.199 -0.010 RESID 273 (C): CA 62.465 62.465 62.717 -0.252 RESID 273 (C): CB 26.474 26.474 27.820 -1.346 RESID 273 (C): H 7.483 7.483 7.441 0.042 RESID 274 (L): N 118.779 118.779 121.260 -2.481 RESID 274 (L): HA 3.983 3.983 3.742 0.241 RESID 274 (L): CA 56.598 56.598 57.917 -1.319 RESID 274 (L): CB 41.839 41.839 41.435 0.404 RESID 274 (L): H 7.122 7.122 7.863 -0.741 RESID 275 (D): N 121.170 121.170 118.087 3.083 RESID 275 (D): HA 4.084 4.084 4.047 0.037 RESID 275 (D): CA 57.349 57.349 57.128 0.221 RESID 275 (D): CB 43.084 43.084 40.599 2.485 RESID 275 (D): H 8.736 8.736 8.131 0.605 RESID 276 (K): N 117.184 117.184 119.001 -1.817 RESID 276 (K): HA 4.042 4.042 4.151 -0.109 RESID 276 (K): CA 58.516 58.516 57.936 0.580 RESID 276 (K): CB 32.087 32.087 32.358 -0.271 RESID 276 (K): H 7.873 7.873 7.556 0.317 RESID 277 (I): N 111.434 111.434 112.733 -1.299 RESID 277 (I): HA 4.553 4.553 4.208 0.345 RESID 277 (I): CA 61.255 61.255 62.101 -0.846 RESID 277 (I): CB 37.994 37.994 38.216 -0.222 RESID 277 (I): H 6.951 6.951 7.405 -0.454 RESID 278 (G): N 110.193 110.193 108.653 1.540 RESID 278 (G): CA 45.897 45.897 45.166 0.731 RESID 278 (G): H 7.704 7.704 7.620 0.084 RESID 279 (I): N 122.450 122.450 123.369 -0.919 RESID 279 (I): HA 3.902 3.902 3.794 0.108 RESID 279 (I): CA 61.185 61.185 61.921 -0.736 RESID 279 (I): CB 36.251 36.251 36.762 -0.511 RESID 279 (I): H 7.428 7.428 7.782 -0.354 RESID 280 (K): N 127.058 127.058 124.360 2.698 RESID 280 (K): HA 4.335 4.335 3.966 0.369 RESID 280 (K): CA 57.172 57.172 55.251 1.921 RESID 280 (K): CB 28.810 28.810 33.026 -4.216 RESID 280 (K): H 9.492 9.492 7.706 1.786 RESID 281 (Y): N 121.504 121.504 113.318 8.186 RESID 281 (Y): HA 5.385 5.385 5.017 0.368 RESID 281 (Y): CA 56.978 56.978 56.510 0.468 RESID 281 (Y): CB 42.226 42.226 41.515 0.711 RESID 281 (Y): H 9.048 9.048 7.244 1.804 RESID 282 (V): N 124.328 124.328 122.570 1.758 RESID 282 (V): HA 3.396 3.396 3.705 -0.309 RESID 282 (V): CA 67.157 67.157 67.016 0.141 RESID 282 (V): CB 32.199 32.199 31.567 0.632 RESID 282 (V): H 9.168 9.168 9.054 0.114 RESID 283 (G): N 104.049 104.049 107.552 -3.503 RESID 283 (G): CA 48.390 48.390 47.725 0.665 RESID 283 (G): H 8.949 8.949 8.768 0.181 RESID 284 (E): N 117.609 117.609 121.752 -4.143 RESID 284 (E): HA 3.900 3.900 4.091 -0.191 RESID 284 (E): CA 59.978 59.978 59.306 0.672 RESID 284 (E): CB 30.941 30.941 29.126 1.815 RESID 284 (E): H 7.669 7.669 8.166 -0.497 RESID 285 (L): N 116.945 116.945 120.864 -3.919 RESID 285 (L): HA 4.203 4.203 4.037 0.166 RESID 285 (L): CA 57.098 57.098 57.816 -0.718 RESID 285 (L): CB 42.620 42.620 42.079 0.541 RESID 285 (L): H 7.433 7.433 8.158 -0.725 RESID 286 (V): N 118.498 118.498 118.904 -0.406 RESID 286 (V): HA 3.895 3.895 3.788 0.107 RESID 286 (V): CA 64.261 64.261 66.906 -2.645 RESID 286 (V): CB 31.886 31.886 32.092 -0.205 RESID 286 (V): H 6.921 6.921 8.284 -1.363 RESID 287 (L): N 116.687 116.687 119.459 -2.772 RESID 287 (L): HA 4.062 4.062 4.194 -0.132 RESID 287 (L): CA 55.996 55.996 56.272 -0.276 RESID 287 (L): CB 43.645 43.645 42.163 1.482 RESID 287 (L): H 6.993 6.993 8.234 -1.241 RESID 288 (M): N 120.843 120.843 120.382 0.461 RESID 288 (M): HA 4.402 4.402 4.303 0.099 RESID 288 (M): CA 56.789 56.789 55.252 1.537 RESID 288 (M): CB 34.830 34.830 31.244 3.586 RESID 288 (M): H 7.253 7.253 7.644 -0.391 RESID 289 (S): N 118.474 118.474 118.877 -0.403 RESID 289 (S): HA 4.614 4.614 4.266 0.348 RESID 289 (S): CA 56.946 56.946 58.359 -1.413 RESID 289 (S): CB 65.642 65.642 64.485 1.157 RESID 289 (S): H 8.786 8.786 8.080 0.706 RESID 290 (E): N 122.996 122.996 124.005 -1.009 RESID 290 (E): HA 3.958 3.958 3.994 -0.036 RESID 290 (E): CA 60.482 60.482 59.998 0.484 RESID 290 (E): CB 30.011 30.011 29.781 0.230 RESID 290 (E): H 9.033 9.033 8.242 0.791 RESID 291 (E): N 117.079 117.079 117.426 -0.347 RESID 291 (E): HA 3.863 3.863 4.090 -0.227 RESID 291 (E): CA 59.707 59.707 59.286 0.421 RESID 291 (E): CB 29.375 29.375 28.858 0.517 RESID 291 (E): H 8.461 8.461 8.709 -0.248 RESID 292 (E): N 121.622 121.622 119.469 2.153 RESID 292 (E): HA 3.926 3.926 4.145 -0.219 RESID 292 (E): CA 59.165 59.165 58.340 0.826 RESID 292 (E): CB 30.127 30.127 29.409 0.718 RESID 292 (E): H 7.828 7.828 7.747 0.081 RESID 293 (L): N 122.422 122.422 122.040 0.382 RESID 293 (L): HA 4.163 4.163 4.127 0.036 RESID 293 (L): CA 58.416 58.416 57.934 0.482 RESID 293 (L): CB 42.603 42.603 42.188 0.415 RESID 293 (L): H 8.384 8.384 8.607 -0.223 RESID 294 (K): N 115.705 115.705 116.247 -0.542 RESID 294 (K): HA 3.818 3.818 3.971 -0.153 RESID 294 (K): CA 59.223 59.223 57.289 1.934 RESID 294 (K): CB 32.977 32.977 31.673 1.304 RESID 294 (K): H 8.196 8.196 8.471 -0.275 RESID 295 (G): N 105.521 105.521 106.187 -0.666 RESID 295 (G): CA 44.915 44.915 44.561 0.354 RESID 295 (G): H 7.477 7.477 7.697 -0.220 RESID 296 (V): N 124.484 124.484 119.198 5.286 RESID 296 (V): HA 3.688 3.688 3.976 -0.288 RESID 296 (V): CA 64.080 64.080 62.261 1.819 RESID 296 (V): CB 32.188 32.188 32.242 -0.054 RESID 296 (V): H 7.086 7.086 7.176 -0.090 RESID 297 (K): N 130.868 130.868 124.467 6.401 RESID 297 (K): HA 3.925 3.925 4.321 -0.396 RESID 297 (K): CA 58.613 58.613 57.630 0.983 RESID 297 (K): CB 32.168 32.168 32.926 -0.758 RESID 297 (K): H 8.373 8.373 8.707 -0.334 RESID 298 (N): N 117.231 117.231 117.998 -0.767 RESID 298 (N): HA 4.310 4.310 4.861 -0.551 RESID 298 (N): CA 55.135 55.135 52.895 2.240 RESID 298 (N): CB 36.738 36.738 38.877 -2.139 RESID 298 (N): H 8.862 8.862 8.349 0.513 RESID 299 (M): N 122.013 122.013 120.188 1.825 RESID 299 (M): HA 4.637 4.637 4.238 0.399 RESID 299 (M): CA 56.056 56.056 55.822 0.234 RESID 299 (M): CB 32.369 32.369 32.595 -0.226 RESID 299 (M): H 7.892 7.892 8.328 -0.436 RESID 300 (G): N 115.564 115.564 105.107 10.457 RESID 300 (G): H 8.060 8.060 7.811 0.249 RESID 301 (K): HA 4.080 4.080 3.971 0.109 RESID 301 (K): CA 60.049 60.049 58.653 1.396 RESID 301 (K): CB 32.865 32.865 32.486 0.379 RESID 302 (K): N 117.891 117.891 120.209 -2.318 RESID 302 (K): HA 4.229 4.229 4.167 0.062 RESID 302 (K): CA 59.946 59.946 59.618 0.328 RESID 302 (K): CB 32.163 32.163 31.880 0.283 RESID 302 (K): H 8.411 8.411 8.501 -0.090 RESID 303 (S): N 118.292 118.292 116.520 1.772 RESID 303 (S): HA 4.470 4.470 4.392 0.078 RESID 303 (S): CA 58.676 58.676 61.948 -3.272 RESID 303 (S): CB 64.022 64.022 62.993 1.029 RESID 303 (S): H 7.862 7.862 8.271 -0.409 RESID 304 (Y): N 124.601 124.601 122.914 1.687 RESID 304 (Y): HA 3.993 3.993 4.183 -0.190 RESID 304 (Y): CA 62.840 62.840 61.617 1.222 RESID 304 (Y): CB 38.111 38.111 38.667 -0.556 RESID 304 (Y): H 8.317 8.317 8.378 -0.061 RESID 305 (D): N 119.911 119.911 119.131 0.780 RESID 305 (D): HA 4.208 4.208 4.310 -0.102 RESID 305 (D): CA 57.475 57.475 57.858 -0.383 RESID 305 (D): CB 40.059 40.059 40.413 -0.354 RESID 305 (D): H 8.735 8.735 8.134 0.601 RESID 306 (E): N 121.824 121.824 119.732 2.092 RESID 306 (E): HA 4.087 4.087 4.074 0.013 RESID 306 (E): CA 59.651 59.651 58.864 0.787 RESID 306 (E): CB 29.867 29.867 29.332 0.535 RESID 306 (E): H 7.685 7.685 8.314 -0.629 RESID 307 (I): N 121.131 121.131 122.205 -1.074 RESID 307 (I): HA 3.573 3.573 3.564 0.009 RESID 307 (I): CA 64.250 64.250 65.204 -0.954 RESID 307 (I): CB 38.330 38.330 37.855 0.475 RESID 307 (I): H 7.913 7.913 7.868 0.045 RESID 308 (A): N 123.780 123.780 121.076 2.704 RESID 308 (A): HA 4.275 4.275 3.790 0.485 RESID 308 (A): CA 55.502 55.502 54.948 0.554 RESID 308 (A): CB 17.311 17.311 18.210 -0.899 RESID 308 (A): H 8.841 8.841 8.259 0.582 RESID 309 (E): N 120.518 120.518 117.088 3.430 RESID 309 (E): HA 4.051 4.051 4.071 -0.020 RESID 309 (E): CA 59.445 59.445 58.803 0.642 RESID 309 (E): CB 29.561 29.561 29.726 -0.165 RESID 309 (E): H 8.063 8.063 8.305 -0.242 RESID 310 (K): N 120.455 120.455 117.155 3.300 RESID 310 (K): HA 4.171 4.171 4.407 -0.236 RESID 310 (K): CA 58.771 58.771 55.900 2.871 RESID 310 (K): CB 32.029 32.029 33.021 -0.992 RESID 310 (K): H 7.838 7.838 7.547 0.291 RESID 311 (L): N 120.772 120.772 122.931 -2.159 RESID 311 (L): HA 3.955 3.955 3.962 -0.007 RESID 311 (L): CA 58.484 58.484 57.611 0.873 RESID 311 (L): CB 39.768 39.768 41.310 -1.542 RESID 311 (L): H 8.711 8.711 8.373 0.338 RESID 312 (N): N 118.930 118.930 117.953 0.977 RESID 312 (N): HA 4.061 4.061 4.337 -0.276 RESID 312 (N): CA 57.788 57.788 56.682 1.106 RESID 312 (N): CB 39.052 39.052 37.985 1.067 RESID 312 (N): H 7.885 7.885 8.098 -0.213 RESID 313 (D): N 122.333 122.333 119.357 2.976 RESID 313 (D): HA 4.357 4.357 4.424 -0.067 RESID 313 (D): CA 57.478 57.478 56.228 1.250 RESID 313 (D): CB 40.747 40.747 40.726 0.021 RESID 313 (D): H 8.239 8.239 8.064 0.175 RESID 314 (L): N 119.010 119.010 117.317 1.693 RESID 314 (L): HA 4.259 4.259 4.048 0.211 RESID 314 (L): CA 55.795 55.795 56.494 -0.699 RESID 314 (L): CB 43.881 43.881 42.656 1.225 RESID 314 (L): H 7.614 7.614 7.467 0.147 RESID 315 (G): N 104.954 104.954 101.347 3.607 RESID 315 (G): CA 44.069 44.069 44.730 -0.661 RESID 315 (G): H 7.692 7.692 7.748 -0.056 RESID 316 (Y): N 119.450 119.450 122.576 -3.126 RESID 316 (Y): HA 4.719 4.719 4.980 -0.261 RESID 316 (Y): CA 55.137 55.137 54.322 0.815 RESID 316 (Y): CB 40.190 40.190 40.283 -0.093 RESID 316 (Y): H 7.928 7.928 7.629 0.299 RESID 317 (P): HA 4.320 4.320 4.239 0.081 RESID 317 (P): CA 62.821 62.821 62.494 0.327 RESID 317 (P): CB 31.673 31.673 32.296 -0.623 RESID 318 (V): N 123.901 123.901 125.267 -1.366 RESID 318 (V): HA 3.827 3.827 2.941 0.886 RESID 318 (V): CA 64.988 64.988 64.145 0.843 RESID 318 (V): CB 31.780 31.780 31.928 -0.148 RESID 318 (V): H 9.153 9.153 8.142 1.011 RESID 319 (G): N 115.851 115.851 115.362 0.489 RESID 319 (G): CA 45.032 45.032 44.985 0.047 RESID 319 (G): H 9.247 9.247 8.646 0.601 RESID 320 (T): N 119.753 119.753 116.922 2.831 RESID 320 (T): HA 4.166 4.166 4.306 -0.140 RESID 320 (T): CA 64.537 64.537 63.766 0.771 RESID 320 (T): CB 69.713 69.713 69.409 0.304 RESID 320 (T): H 8.026 8.026 7.700 0.326 RESID 321 (E): N 129.217 129.217 123.063 6.154 RESID 321 (E): HA 4.462 4.462 4.596 -0.134 RESID 321 (E): CA 55.825 55.825 55.713 0.112 RESID 321 (E): CB 30.777 30.777 30.255 0.522 RESID 321 (E): H 8.775 8.775 8.686 0.089 RESID 322 (L): N 127.196 127.196 117.702 9.494 RESID 322 (L): HA 4.585 4.585 4.261 0.325 RESID 322 (L): CA 54.328 54.328 56.913 -2.585 RESID 322 (L): CB 43.890 43.890 41.812 2.078 RESID 322 (L): H 8.497 8.497 8.114 0.383 RESID 323 (S): N 121.633 121.633 113.965 7.668 RESID 323 (S): HA 4.738 4.738 4.672 0.066 RESID 323 (S): CA 56.957 56.957 56.996 -0.039 RESID 323 (S): CB 62.654 62.654 63.624 -0.970 RESID 323 (S): H 9.063 9.063 7.774 1.289 RESID 324 (P): HA 4.207 4.207 4.516 -0.309 RESID 324 (P): CA 66.415 66.415 63.214 3.201 RESID 324 (P): CB 31.582 31.582 31.993 -0.411 RESID 325 (E): N 118.015 118.015 119.783 -1.768 RESID 325 (E): HA 4.104 4.104 3.902 0.202 RESID 325 (E): CA 60.257 60.257 59.422 0.835 RESID 325 (E): CB 29.004 29.004 28.565 0.439 RESID 325 (E): H 8.816 8.816 8.918 -0.102 RESID 326 (Q): N 122.150 122.150 117.421 4.729 RESID 326 (Q): HA 4.087 4.087 4.033 0.054 RESID 326 (Q): CA 58.867 58.867 58.065 0.802 RESID 326 (Q): CB 29.481 29.481 27.951 1.530 RESID 326 (Q): H 7.906 7.906 8.400 -0.494 RESID 327 (R): N 121.206 121.206 119.529 1.677 RESID 327 (R): HA 3.748 3.748 4.023 -0.275 RESID 327 (R): CA 60.546 60.546 59.063 1.483 RESID 327 (R): CB 30.358 30.358 29.676 0.682 RESID 327 (R): H 8.752 8.752 8.574 0.178 RESID 328 (E): N 119.292 119.292 119.473 -0.181 RESID 328 (E): HA 4.045 4.045 4.098 -0.053 RESID 328 (E): CA 59.383 59.383 58.984 0.399 RESID 328 (E): CB 29.376 29.376 29.163 0.213 RESID 328 (E): H 8.134 8.134 7.949 0.185 RESID 329 (S): N 114.822 114.822 116.371 -1.549 RESID 329 (S): HA 4.153 4.153 4.254 -0.101 RESID 329 (S): CA 61.575 61.575 60.659 0.916 RESID 329 (S): CB 62.999 62.999 63.292 -0.293 RESID 329 (S): H 8.019 8.019 7.568 0.451 RESID 330 (L): N 124.262 124.262 124.014 0.248 RESID 330 (L): HA 4.088 4.088 3.983 0.105 RESID 330 (L): CA 58.055 58.055 58.173 -0.118 RESID 330 (L): CB 41.531 41.531 41.864 -0.334 RESID 330 (L): H 8.065 8.065 8.089 -0.024 RESID 331 (K): N 119.787 119.787 117.667 2.120 RESID 331 (K): HA 3.777 3.777 3.884 -0.107 RESID 331 (K): CA 60.542 60.542 59.580 0.962 RESID 331 (K): CB 32.460 32.460 31.727 0.733 RESID 331 (K): H 8.301 8.301 8.255 0.046 RESID 332 (K): N 118.371 118.371 119.423 -1.052 RESID 332 (K): HA 4.051 4.051 4.111 -0.060 RESID 332 (K): CA 59.287 59.287 58.525 0.762 RESID 332 (K): CB 32.330 32.330 32.236 0.094 RESID 332 (K): H 7.949 7.949 7.653 0.296 RESID 333 (R): N 121.162 121.162 118.993 2.169 RESID 333 (R): HA 3.996 3.996 4.174 -0.178 RESID 333 (R): CA 59.384 59.384 57.844 1.540 RESID 333 (R): CB 30.267 30.267 29.955 0.312 RESID 333 (R): H 7.861 7.861 7.593 0.268 RESID 334 (L): N 119.003 119.003 121.143 -2.140 RESID 334 (L): HA 3.809 3.809 3.978 -0.169 RESID 334 (L): CA 57.483 57.483 58.168 -0.685 RESID 334 (L): CB 40.927 40.927 42.073 -1.146 RESID 334 (L): H 8.147 8.147 8.578 -0.431 RESID 335 (E): N 120.234 120.234 115.247 4.987 RESID 335 (E): HA 4.012 4.012 4.084 -0.072 RESID 335 (E): CA 59.212 59.212 58.432 0.780 RESID 335 (E): CB 29.659 29.659 28.980 0.679 RESID 335 (E): H 7.987 7.987 8.170 -0.183 RESID 336 (K): N 118.859 118.859 116.770 2.089 RESID 336 (K): HA 4.222 4.222 4.396 -0.174 RESID 336 (K): CA 57.780 57.780 54.821 2.959 RESID 336 (K): CB 32.314 32.314 32.463 -0.149 RESID 336 (K): H 7.516 7.516 7.582 -0.066 RESID 337 (L): N 120.668 120.668 120.802 -0.134 RESID 337 (L): HA 4.112 4.112 3.994 0.118 RESID 337 (L): CA 56.784 56.784 57.226 -0.442 RESID 337 (L): CB 41.913 41.913 42.067 -0.154 RESID 337 (L): H 7.502 7.502 7.495 0.007 RESID 338 (E): N 118.940 118.940 115.943 2.997 RESID 338 (E): HA 4.324 4.324 4.515 -0.191 RESID 338 (E): CA 56.672 56.672 55.440 1.232 RESID 338 (E): CB 30.780 30.780 32.061 -1.281 RESID 338 (E): H 7.670 7.670 7.797 -0.127 RESID 339 (D): N 122.178 122.178 122.339 -0.161 RESID 339 (D): HA 4.626 4.626 4.470 0.156 RESID 339 (D): CA 54.801 54.801 55.140 -0.339 RESID 339 (D): CB 41.251 41.251 41.319 -0.068 RESID 339 (D): H 8.042 8.042 8.522 -0.480 RESID 340 (K): N 122.889 122.889 117.091 5.798 RESID 340 (K): HA 4.371 4.371 4.702 -0.331 RESID 340 (K): CA 56.560 56.560 55.501 1.059 RESID 340 (K): CB 32.807 32.807 35.672 -2.865 RESID 340 (K): H 8.309 8.309 7.857 0.452 RESID 341 (G): N 110.423 110.423 110.162 0.261 RESID 341 (G): CA 45.586 45.586 45.381 0.205 RESID 341 (G): H 8.452 8.452 8.534 -0.082 RESID 342 (G): N 109.655 109.655 107.461 2.194 RESID 342 (G): CA 45.463 45.463 45.032 0.431 RESID 342 (G): H 8.305 8.305 8.460 -0.155 RESID 343 (N): N 119.720 119.720 117.841 1.879 RESID 343 (N): CA 53.210 53.210 53.196 0.014 RESID 343 (N): CB 39.578 39.578 39.137 0.441 RESID 343 (N): H 8.364 8.364 8.412 -0.048 N HA C CA CB H RESID 233 (V): 3.173 -0.541 ----- 0.742 0.331 -0.583 RESID 234 (F): 5.468 -0.384 ----- 1.146 -0.390 0.766 RESID 235 (G): 2.750 ----- ----- 0.268 ----- -0.232 RESID 236 (E): 2.687 -0.409 ----- 0.972 -0.732 -0.169 RESID 237 (R): 3.165 ----- ----- ----- ----- -0.462 RESID 238 (P): ----- ----- ----- 0.367 -0.712 ----- RESID 239 (I): 2.707 -0.150 ----- 1.069 -1.790 0.235 RESID 240 (A): -1.671 ----- ----- -0.018 0.709 -0.112 RESID 241 (N): -2.238 ----- ----- -0.894 0.521 -0.662 RESID 242 (T): 0.935 -0.361 ----- 0.045 -2.093 0.101 RESID 243 (E): 1.327 -0.614 ----- 1.274 -2.852 -0.444 RESID 244 (Y): 2.892 -0.935 ----- 1.019 -1.050 -0.357 RESID 245 (S): 4.032 -0.334 ----- 1.114 -1.607 -0.278 RESID 246 (G): 2.396 ----- ----- 0.250 ----- -0.634 RESID 247 (D): -0.992 -0.036 ----- 0.092 0.710 -0.264 RESID 248 (Y): -3.536 0.246 ----- -2.213 -0.517 -0.642 RESID 249 (A): 5.841 -0.113 ----- 1.319 -2.314 0.400 RESID 250 (Q): 0.679 -0.430 ----- 0.426 -2.476 -0.464 RESID 251 (R): 2.026 -0.393 ----- ----- ----- -0.599 RESID 252 (D): ----- 0.209 ----- -3.030 2.078 ----- RESID 253 (D): 2.621 0.034 ----- -1.040 0.793 -0.208 RESID 254 (A): 1.901 0.082 ----- -0.513 0.381 0.467 RESID 255 (K): 1.053 0.107 ----- -0.567 0.186 0.502 RESID 256 (D): 1.487 -0.091 ----- 1.344 ----- 0.294 RESID 257 (L): 0.315 -0.104 ----- -0.357 0.051 0.704 RESID 258 (S): -0.673 0.074 ----- -0.915 0.662 -0.221 RESID 259 (A): -2.407 0.073 ----- 0.243 -0.615 -0.699 RESID 260 (K): -0.652 0.271 ----- -0.355 -0.209 0.132 RESID 261 (I): -4.482 0.010 ----- 0.506 0.306 0.151 RESID 262 (E): 4.479 0.116 ----- 1.318 0.518 0.677 RESID 263 (S): 1.143 0.032 ----- 0.486 0.722 0.207 RESID 264 (M): 2.526 -0.324 ----- ----- ----- 0.310 RESID 265 (N): -0.910 0.048 ----- 0.482 0.873 0.162 RESID 266 (L): 1.953 -0.028 ----- -0.129 1.106 0.858 RESID 267 (S): 5.264 -0.141 ----- 1.336 -1.170 1.516 RESID 268 (A): -5.226 0.059 ----- 1.621 -0.852 -0.260 RESID 269 (R): -1.942 0.092 ----- 0.401 -0.171 0.454 RESID 270 (C): 4.853 -0.192 ----- 1.052 -1.036 -0.039 RESID 271 (F): -2.730 -0.391 ----- 1.229 -0.063 1.303 RESID 272 (N): -1.192 -0.304 ----- 0.184 -0.023 -0.089 RESID 273 (C): -2.421 -0.010 ----- -0.252 -1.346 0.042 RESID 274 (L): -2.481 0.241 ----- -1.319 0.404 -0.741 RESID 275 (D): 3.083 0.037 ----- 0.221 2.485 0.605 RESID 276 (K): -1.817 -0.109 ----- 0.580 -0.271 0.317 RESID 277 (I): -1.299 0.345 ----- -0.846 -0.222 -0.454 RESID 278 (G): 1.540 ----- ----- 0.731 ----- 0.084 RESID 279 (I): -0.919 0.108 ----- -0.736 -0.511 -0.354 RESID 280 (K): 2.698 0.369 ----- 1.921 -4.216 1.786 RESID 281 (Y): 8.186 0.368 ----- 0.468 0.711 1.804 RESID 282 (V): 1.758 -0.309 ----- 0.141 0.632 0.114 RESID 283 (G): -3.503 ----- ----- 0.665 ----- 0.181 RESID 284 (E): -4.143 -0.191 ----- 0.672 1.815 -0.497 RESID 285 (L): -3.919 0.166 ----- -0.718 0.541 -0.725 RESID 286 (V): -0.406 0.107 ----- -2.645 -0.205 -1.363 RESID 287 (L): -2.772 -0.132 ----- -0.276 1.482 -1.241 RESID 288 (M): 0.461 0.099 ----- 1.537 3.586 -0.391 RESID 289 (S): -0.403 0.348 ----- -1.413 1.157 0.706 RESID 290 (E): -1.009 -0.036 ----- 0.484 0.230 0.791 RESID 291 (E): -0.347 -0.227 ----- 0.421 0.517 -0.248 RESID 292 (E): 2.153 -0.219 ----- 0.826 0.718 0.081 RESID 293 (L): 0.382 0.036 ----- 0.482 0.415 -0.223 RESID 294 (K): -0.542 -0.153 ----- 1.934 1.304 -0.275 RESID 295 (G): -0.666 ----- ----- 0.354 ----- -0.220 RESID 296 (V): 5.286 -0.288 ----- 1.819 -0.054 -0.090 RESID 297 (K): 6.401 -0.396 ----- 0.983 -0.758 -0.334 RESID 298 (N): -0.767 -0.551 ----- 2.240 -2.139 0.513 RESID 299 (M): 1.825 0.399 ----- 0.234 -0.226 -0.436 RESID 300 (G): 10.457 ----- ----- ----- ----- 0.249 RESID 301 (K): ----- 0.109 ----- 1.396 0.379 ----- RESID 302 (K): -2.318 0.062 ----- 0.328 0.283 -0.090 RESID 303 (S): 1.772 0.078 ----- -3.272 1.029 -0.409 RESID 304 (Y): 1.687 -0.190 ----- 1.222 -0.556 -0.061 RESID 305 (D): 0.780 -0.102 ----- -0.383 -0.354 0.601 RESID 306 (E): 2.092 0.013 ----- 0.787 0.535 -0.629 RESID 307 (I): -1.074 0.009 ----- -0.954 0.475 0.045 RESID 308 (A): 2.704 0.485 ----- 0.554 -0.899 0.582 RESID 309 (E): 3.430 -0.020 ----- 0.642 -0.165 -0.242 RESID 310 (K): 3.300 -0.236 ----- 2.871 -0.992 0.291 RESID 311 (L): -2.159 -0.007 ----- 0.873 -1.542 0.338 RESID 312 (N): 0.977 -0.276 ----- 1.106 1.067 -0.213 RESID 313 (D): 2.976 -0.067 ----- 1.250 0.021 0.175 RESID 314 (L): 1.693 0.211 ----- -0.699 1.225 0.147 RESID 315 (G): 3.607 ----- ----- -0.661 ----- -0.056 RESID 316 (Y): -3.126 -0.261 ----- 0.815 -0.093 0.299 RESID 317 (P): ----- 0.081 ----- 0.327 -0.623 ----- RESID 318 (V): -1.366 0.886 ----- 0.843 -0.148 1.011 RESID 319 (G): 0.489 ----- ----- 0.047 ----- 0.601 RESID 320 (T): 2.831 -0.140 ----- 0.771 0.304 0.326 RESID 321 (E): 6.154 -0.134 ----- 0.112 0.522 0.089 RESID 322 (L): 9.494 0.325 ----- -2.585 2.078 0.383 RESID 323 (S): 7.668 0.066 ----- -0.039 -0.970 1.289 RESID 324 (P): ----- -0.309 ----- 3.201 -0.411 ----- RESID 325 (E): -1.768 0.202 ----- 0.835 0.439 -0.102 RESID 326 (Q): 4.729 0.054 ----- 0.802 1.530 -0.494 RESID 327 (R): 1.677 -0.275 ----- 1.483 0.682 0.178 RESID 328 (E): -0.181 -0.053 ----- 0.399 0.213 0.185 RESID 329 (S): -1.549 -0.101 ----- 0.916 -0.293 0.451 RESID 330 (L): 0.248 0.105 ----- -0.118 -0.334 -0.024 RESID 331 (K): 2.120 -0.107 ----- 0.962 0.733 0.046 RESID 332 (K): -1.052 -0.060 ----- 0.762 0.094 0.296 RESID 333 (R): 2.169 -0.178 ----- 1.540 0.312 0.268 RESID 334 (L): -2.140 -0.169 ----- -0.685 -1.146 -0.431 RESID 335 (E): 4.987 -0.072 ----- 0.780 0.679 -0.183 RESID 336 (K): 2.089 -0.174 ----- 2.959 -0.149 -0.066 RESID 337 (L): -0.134 0.118 ----- -0.442 -0.154 0.007 RESID 338 (E): 2.997 -0.191 ----- 1.232 -1.281 -0.127 RESID 339 (D): -0.161 0.156 ----- -0.339 -0.068 -0.480 RESID 340 (K): 5.798 -0.331 ----- 1.059 -2.865 0.452 RESID 341 (G): 0.261 ----- ----- 0.205 ----- -0.082 RESID 342 (G): 2.194 ----- ----- 0.431 ----- -0.155 RESID 343 (N): 1.879 ----- ----- 0.014 0.441 -0.048 DATA CS_STAT_INFO N RMS: 3.191 ppm Count: 107 Average Difference: -1.144 +/- 2.993 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 115 Average Difference: 0.047 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 108 Average Difference: -0.376 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 97 Average Difference: 0.048 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 107 Average Difference: -0.043 +/- 0.555 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 109.204 0.853 RESID 232 (G): CA 45.411 45.411 45.991 -0.580 RESID 232 (G): H 8.313 8.313 8.442 -0.129 RESID 233 (V): N 120.049 120.049 116.679 3.370 RESID 233 (V): HA 4.029 4.029 4.698 -0.669 RESID 233 (V): CA 62.498 62.498 60.254 2.244 RESID 233 (V): CB 32.687 32.687 32.905 -0.218 RESID 233 (V): H 7.866 7.866 8.453 -0.587 RESID 234 (F): N 124.212 124.212 124.707 -0.495 RESID 234 (F): HA 4.617 4.617 4.976 -0.359 RESID 234 (F): CA 57.999 57.999 57.025 0.974 RESID 234 (F): CB 39.537 39.537 41.382 -1.845 RESID 234 (F): H 8.342 8.342 8.087 0.255 RESID 235 (G): N 111.312 111.312 109.959 1.353 RESID 235 (G): CA 45.343 45.343 45.542 -0.199 RESID 235 (G): H 8.189 8.189 8.566 -0.377 RESID 236 (E): N 121.464 121.464 117.664 3.800 RESID 236 (E): HA 4.284 4.284 4.484 -0.200 RESID 236 (E): CA 56.450 56.450 53.975 2.475 RESID 236 (E): CB 30.569 30.569 29.431 1.138 RESID 236 (E): H 8.222 8.222 8.333 -0.111 RESID 237 (R): N 124.006 124.006 123.010 0.996 RESID 237 (R): H 8.323 8.323 8.413 -0.090 RESID 238 (P): CA 63.221 63.221 62.928 0.293 RESID 238 (P): CB 32.087 32.087 30.608 1.480 RESID 239 (I): N 122.235 122.235 120.991 1.244 RESID 239 (I): HA 4.101 4.101 3.811 0.290 RESID 239 (I): CA 61.230 61.230 61.618 -0.388 RESID 239 (I): CB 38.860 38.860 37.228 1.632 RESID 239 (I): H 8.177 8.177 8.052 0.125 RESID 240 (A): N 128.772 128.772 121.033 7.739 RESID 240 (A): CA 52.460 52.460 53.044 -0.584 RESID 240 (A): CB 19.531 19.531 18.983 0.548 RESID 240 (A): H 8.328 8.328 8.319 0.009 RESID 241 (N): N 119.442 119.442 120.724 -1.282 RESID 241 (N): CA 53.467 53.467 53.017 0.450 RESID 241 (N): CB 39.348 39.348 38.966 0.382 RESID 241 (N): H 8.422 8.422 8.633 -0.210 RESID 242 (T): N 114.938 114.938 114.927 0.011 RESID 242 (T): HA 4.307 4.307 4.474 -0.167 RESID 242 (T): CA 62.174 62.174 61.922 0.252 RESID 242 (T): CB 69.932 69.932 70.171 -0.239 RESID 242 (T): H 8.082 8.082 8.217 -0.135 RESID 243 (E): N 123.680 123.680 119.321 4.359 RESID 243 (E): HA 4.258 4.258 4.618 -0.360 RESID 243 (E): CA 56.781 56.781 55.417 1.364 RESID 243 (E): CB 30.249 30.249 31.961 -1.712 RESID 243 (E): H 8.371 8.371 8.186 0.185 RESID 244 (Y): N 122.144 122.144 120.336 1.808 RESID 244 (Y): HA 4.244 4.244 4.837 -0.593 RESID 244 (Y): CA 57.966 57.966 57.564 0.402 RESID 244 (Y): CB 38.905 38.905 39.826 -0.921 RESID 244 (Y): H 8.167 8.167 8.360 -0.193 RESID 245 (S): N 119.209 119.209 116.556 2.653 RESID 245 (S): HA 4.421 4.421 4.110 0.311 RESID 245 (S): CA 58.339 58.339 59.070 -0.731 RESID 245 (S): CB 64.151 64.151 62.268 1.883 RESID 245 (S): H 8.212 8.212 8.804 -0.592 RESID 246 (G): N 111.084 111.084 105.868 5.216 RESID 246 (G): CA 45.462 45.462 44.524 0.938 RESID 246 (G): H 7.773 7.773 7.746 0.027 RESID 247 (D): N 121.192 121.192 118.492 2.700 RESID 247 (D): HA 4.572 4.572 5.036 -0.464 RESID 247 (D): CA 54.485 54.485 53.363 1.122 RESID 247 (D): CB 41.262 41.262 44.387 -3.125 RESID 247 (D): H 8.164 8.164 8.082 0.082 RESID 248 (Y): N 121.775 121.775 122.073 -0.298 RESID 248 (Y): HA 4.457 4.457 4.440 0.017 RESID 248 (Y): CA 58.297 58.297 60.538 -2.240 RESID 248 (Y): CB 38.680 38.680 38.830 -0.150 RESID 248 (Y): H 8.089 8.089 8.578 -0.489 RESID 249 (A): N 125.380 125.380 118.850 6.530 RESID 249 (A): HA 4.533 4.533 4.372 0.161 RESID 249 (A): CA 52.742 52.742 51.494 1.248 RESID 249 (A): CB 19.157 19.157 20.676 -1.519 RESID 249 (A): H 8.070 8.070 7.363 0.707 RESID 250 (Q): N 119.783 119.783 118.285 1.498 RESID 250 (Q): HA 4.212 4.212 4.501 -0.289 RESID 250 (Q): CA 56.009 56.009 56.260 -0.251 RESID 250 (Q): CB 29.327 29.327 29.988 -0.660 RESID 250 (Q): H 8.104 8.104 8.598 -0.494 RESID 251 (R): N 123.242 123.242 118.968 4.274 RESID 251 (R): HA 4.286 4.286 4.634 -0.348 RESID 251 (R): H 8.201 8.201 8.214 -0.013 RESID 252 (D): HA 4.639 4.639 4.531 0.108 RESID 252 (D): CA 54.426 54.426 54.343 0.083 RESID 252 (D): CB 41.970 41.970 40.549 1.421 RESID 253 (D): N 122.466 122.466 118.370 4.096 RESID 253 (D): HA 4.550 4.550 4.342 0.208 RESID 253 (D): CA 54.992 54.992 56.248 -1.256 RESID 253 (D): CB 41.071 41.071 39.867 1.204 RESID 253 (D): H 8.357 8.357 8.480 -0.123 RESID 254 (A): N 123.795 123.795 123.295 0.500 RESID 254 (A): HA 4.255 4.255 4.057 0.198 RESID 254 (A): CA 53.297 53.297 54.178 -0.881 RESID 254 (A): CB 18.729 18.729 18.269 0.460 RESID 254 (A): H 8.163 8.163 8.319 -0.156 RESID 255 (K): N 120.633 120.633 118.196 2.437 RESID 255 (K): HA 4.162 4.162 3.991 0.171 RESID 255 (K): CA 57.764 57.764 58.674 -0.910 RESID 255 (K): CB 32.685 32.685 32.531 0.154 RESID 255 (K): H 8.066 8.066 7.898 0.168 RESID 256 (D): N 120.534 120.534 116.301 4.233 RESID 256 (D): HA 4.534 4.534 4.792 -0.258 RESID 256 (D): CA 55.790 55.790 54.029 1.761 RESID 256 (D): H 8.256 8.256 7.990 0.266 RESID 257 (L): N 119.499 119.499 120.469 -0.970 RESID 257 (L): HA 4.031 4.031 4.369 -0.338 RESID 257 (L): CA 56.320 56.320 55.644 0.676 RESID 257 (L): CB 41.589 41.589 41.803 -0.214 RESID 257 (L): H 8.090 8.090 7.536 0.554 RESID 258 (S): N 113.507 113.507 114.626 -1.119 RESID 258 (S): HA 4.237 4.237 4.163 0.074 RESID 258 (S): CA 57.679 57.679 58.679 -1.000 RESID 258 (S): CB 63.566 63.566 62.683 0.883 RESID 258 (S): H 7.917 7.917 8.336 -0.419 RESID 259 (A): N 123.418 123.418 125.649 -2.231 RESID 259 (A): HA 4.345 4.345 4.403 -0.058 RESID 259 (A): CA 52.098 52.098 52.117 -0.019 RESID 259 (A): CB 19.396 19.396 19.656 -0.260 RESID 259 (A): H 7.027 7.027 7.382 -0.355 RESID 260 (K): N 121.080 121.080 121.505 -0.425 RESID 260 (K): HA 4.910 4.910 4.280 0.630 RESID 260 (K): CA 56.080 56.080 57.224 -1.144 RESID 260 (K): CB 33.089 33.089 32.496 0.593 RESID 260 (K): H 8.842 8.842 8.656 0.186 RESID 261 (I): N 120.615 120.615 125.120 -4.505 RESID 261 (I): HA 3.832 3.832 3.820 0.012 RESID 261 (I): CA 65.344 65.344 65.049 0.295 RESID 261 (I): CB 38.132 38.132 37.615 0.517 RESID 261 (I): H 8.526 8.526 8.290 0.236 RESID 262 (E): N 124.074 124.074 118.923 5.151 RESID 262 (E): HA 3.987 3.987 3.884 0.103 RESID 262 (E): CA 59.694 59.694 58.675 1.019 RESID 262 (E): CB 29.039 29.039 28.521 0.517 RESID 262 (E): H 9.534 9.534 8.887 0.647 RESID 263 (S): N 115.833 115.833 113.345 2.488 RESID 263 (S): HA 4.349 4.349 4.354 -0.005 RESID 263 (S): CA 60.178 60.178 59.927 0.251 RESID 263 (S): CB 64.041 64.041 63.381 0.660 RESID 263 (S): H 7.929 7.929 7.841 0.088 RESID 264 (M): N 120.055 120.055 119.105 0.950 RESID 264 (M): HA 4.238 4.238 4.654 -0.416 RESID 264 (M): H 7.651 7.651 7.545 0.106 RESID 265 (N): N 116.108 116.108 117.715 -1.607 RESID 265 (N): HA 4.361 4.361 4.318 0.043 RESID 265 (N): CA 54.272 54.272 53.843 0.429 RESID 265 (N): CB 37.620 37.620 37.104 0.516 RESID 265 (N): H 7.876 7.876 7.878 -0.002 RESID 266 (L): N 119.318 119.318 118.542 0.776 RESID 266 (L): HA 4.399 4.399 4.375 0.024 RESID 266 (L): CA 54.266 54.266 54.831 -0.565 RESID 266 (L): CB 43.892 43.892 42.586 1.306 RESID 266 (L): H 8.625 8.625 7.986 0.639 RESID 267 (S): N 120.886 120.886 116.463 4.423 RESID 267 (S): HA 4.206 4.206 4.405 -0.199 RESID 267 (S): CA 58.963 58.963 57.524 1.439 RESID 267 (S): CB 63.245 63.245 64.871 -1.626 RESID 267 (S): H 10.436 10.436 9.042 1.394 RESID 268 (A): N 125.713 125.713 129.675 -3.962 RESID 268 (A): HA 4.174 4.174 4.169 0.005 RESID 268 (A): CA 56.075 56.075 55.061 1.014 RESID 268 (A): CB 17.940 17.940 18.752 -0.812 RESID 268 (A): H 8.709 8.709 8.919 -0.210 RESID 269 (R): N 116.701 116.701 117.144 -0.443 RESID 269 (R): HA 4.103 4.103 4.068 0.035 RESID 269 (R): CA 59.536 59.536 59.048 0.488 RESID 269 (R): CB 29.883 29.883 29.402 0.481 RESID 269 (R): H 8.452 8.452 8.129 0.323 RESID 270 (C): N 121.875 121.875 119.222 2.653 RESID 270 (C): HA 4.026 4.026 4.131 -0.105 RESID 270 (C): CA 62.503 62.503 62.811 -0.308 RESID 270 (C): CB 26.925 26.925 27.397 -0.472 RESID 270 (C): H 7.600 7.600 7.676 -0.075 RESID 271 (F): N 118.907 118.907 120.042 -1.135 RESID 271 (F): HA 3.780 3.780 4.093 -0.313 RESID 271 (F): CA 62.526 62.526 61.215 1.311 RESID 271 (F): CB 39.345 39.345 39.225 0.120 RESID 271 (F): H 8.982 8.982 8.379 0.603 RESID 272 (N): N 116.571 116.571 117.984 -1.413 RESID 272 (N): HA 4.214 4.214 4.489 -0.275 RESID 272 (N): CA 56.645 56.645 56.444 0.201 RESID 272 (N): CB 38.451 38.451 38.611 -0.160 RESID 272 (N): H 8.791 8.791 8.714 0.077 RESID 273 (C): N 117.576 117.576 120.748 -3.172 RESID 273 (C): HA 4.189 4.189 4.009 0.180 RESID 273 (C): CA 62.465 62.465 63.479 -1.014 RESID 273 (C): CB 26.474 26.474 27.551 -1.077 RESID 273 (C): H 7.483 7.483 7.717 -0.234 RESID 274 (L): N 118.779 118.779 119.842 -1.063 RESID 274 (L): HA 3.983 3.983 3.734 0.249 RESID 274 (L): CA 56.598 56.598 57.655 -1.057 RESID 274 (L): CB 41.839 41.839 41.431 0.409 RESID 274 (L): H 7.122 7.122 7.483 -0.361 RESID 275 (D): N 121.170 121.170 116.404 4.766 RESID 275 (D): HA 4.084 4.084 4.066 0.018 RESID 275 (D): CA 57.349 57.349 56.952 0.397 RESID 275 (D): CB 43.084 43.084 40.577 2.507 RESID 275 (D): H 8.736 8.736 8.159 0.577 RESID 276 (K): N 117.184 117.184 120.105 -2.921 RESID 276 (K): HA 4.042 4.042 4.077 -0.035 RESID 276 (K): CA 58.516 58.516 58.416 0.100 RESID 276 (K): CB 32.087 32.087 32.021 0.066 RESID 276 (K): H 7.873 7.873 7.420 0.453 RESID 277 (I): N 111.434 111.434 111.937 -0.503 RESID 277 (I): HA 4.553 4.553 3.572 0.981 RESID 277 (I): CA 61.255 61.255 62.592 -1.337 RESID 277 (I): CB 37.994 37.994 37.847 0.147 RESID 277 (I): H 6.951 6.951 7.440 -0.489 RESID 278 (G): N 110.193 110.193 107.948 2.245 RESID 278 (G): CA 45.897 45.897 44.954 0.943 RESID 278 (G): H 7.704 7.704 7.605 0.099 RESID 279 (I): N 122.450 122.450 121.547 0.903 RESID 279 (I): HA 3.902 3.902 3.893 0.009 RESID 279 (I): CA 61.185 61.185 62.709 -1.524 RESID 279 (I): CB 36.251 36.251 36.428 -0.177 RESID 279 (I): H 7.428 7.428 7.978 -0.550 RESID 280 (K): N 127.058 127.058 124.272 2.786 RESID 280 (K): HA 4.335 4.335 4.278 0.057 RESID 280 (K): CA 57.172 57.172 56.128 1.044 RESID 280 (K): CB 28.810 28.810 33.817 -5.007 RESID 280 (K): H 9.492 9.492 9.181 0.311 RESID 281 (Y): N 121.504 121.504 116.640 4.864 RESID 281 (Y): HA 5.385 5.385 4.948 0.437 RESID 281 (Y): CA 56.978 56.978 57.316 -0.338 RESID 281 (Y): CB 42.226 42.226 41.341 0.885 RESID 281 (Y): H 9.048 9.048 7.672 1.376 RESID 282 (V): N 124.328 124.328 122.373 1.955 RESID 282 (V): HA 3.396 3.396 3.723 -0.327 RESID 282 (V): CA 67.157 67.157 66.962 0.195 RESID 282 (V): CB 32.199 32.199 31.539 0.660 RESID 282 (V): H 9.168 9.168 9.031 0.137 RESID 283 (G): N 104.049 104.049 107.455 -3.406 RESID 283 (G): CA 48.390 48.390 47.759 0.631 RESID 283 (G): H 8.949 8.949 8.736 0.213 RESID 284 (E): N 117.609 117.609 122.022 -4.413 RESID 284 (E): HA 3.900 3.900 4.181 -0.281 RESID 284 (E): CA 59.978 59.978 58.612 1.366 RESID 284 (E): CB 30.941 30.941 29.785 1.156 RESID 284 (E): H 7.669 7.669 7.527 0.142 RESID 285 (L): N 116.945 116.945 120.858 -3.913 RESID 285 (L): HA 4.203 4.203 4.123 0.080 RESID 285 (L): CA 57.098 57.098 57.686 -0.588 RESID 285 (L): CB 42.620 42.620 42.161 0.459 RESID 285 (L): H 7.433 7.433 7.832 -0.399 RESID 286 (V): N 118.498 118.498 118.187 0.311 RESID 286 (V): HA 3.895 3.895 4.010 -0.115 RESID 286 (V): CA 64.261 64.261 65.066 -0.805 RESID 286 (V): CB 31.886 31.886 32.404 -0.518 RESID 286 (V): H 6.921 6.921 8.170 -1.249 RESID 287 (L): N 116.687 116.687 119.180 -2.493 RESID 287 (L): HA 4.062 4.062 4.116 -0.054 RESID 287 (L): CA 55.996 55.996 56.097 -0.101 RESID 287 (L): CB 43.645 43.645 42.036 1.609 RESID 287 (L): H 6.993 6.993 7.755 -0.762 RESID 288 (M): N 120.843 120.843 119.755 1.088 RESID 288 (M): HA 4.402 4.402 4.294 0.108 RESID 288 (M): CA 56.789 56.789 55.305 1.484 RESID 288 (M): CB 34.830 34.830 30.954 3.876 RESID 288 (M): H 7.253 7.253 7.686 -0.433 RESID 289 (S): N 118.474 118.474 118.120 0.354 RESID 289 (S): HA 4.614 4.614 4.271 0.343 RESID 289 (S): CA 56.946 56.946 58.315 -1.369 RESID 289 (S): CB 65.642 65.642 64.417 1.225 RESID 289 (S): H 8.786 8.786 7.934 0.852 RESID 290 (E): N 122.996 122.996 125.699 -2.703 RESID 290 (E): HA 3.958 3.958 4.068 -0.110 RESID 290 (E): CA 60.482 60.482 60.175 0.307 RESID 290 (E): CB 30.011 30.011 29.827 0.184 RESID 290 (E): H 9.033 9.033 9.126 -0.093 RESID 291 (E): N 117.079 117.079 117.650 -0.571 RESID 291 (E): HA 3.863 3.863 4.083 -0.220 RESID 291 (E): CA 59.707 59.707 59.138 0.569 RESID 291 (E): CB 29.375 29.375 29.015 0.360 RESID 291 (E): H 8.461 8.461 8.619 -0.158 RESID 292 (E): N 121.622 121.622 119.206 2.416 RESID 292 (E): HA 3.926 3.926 4.237 -0.311 RESID 292 (E): CA 59.165 59.165 58.282 0.883 RESID 292 (E): CB 30.127 30.127 29.631 0.496 RESID 292 (E): H 7.828 7.828 7.996 -0.168 RESID 293 (L): N 122.422 122.422 122.011 0.411 RESID 293 (L): HA 4.163 4.163 4.171 -0.008 RESID 293 (L): CA 58.416 58.416 57.901 0.515 RESID 293 (L): CB 42.603 42.603 42.246 0.357 RESID 293 (L): H 8.384 8.384 8.350 0.034 RESID 294 (K): N 115.705 115.705 117.475 -1.770 RESID 294 (K): HA 3.818 3.818 3.947 -0.129 RESID 294 (K): CA 59.223 59.223 57.800 1.423 RESID 294 (K): CB 32.977 32.977 31.431 1.546 RESID 294 (K): H 8.196 8.196 8.634 -0.438 RESID 295 (G): N 105.521 105.521 107.280 -1.759 RESID 295 (G): CA 44.915 44.915 44.635 0.281 RESID 295 (G): H 7.477 7.477 8.040 -0.562 RESID 296 (V): N 124.484 124.484 119.509 4.975 RESID 296 (V): HA 3.688 3.688 4.000 -0.312 RESID 296 (V): CA 64.080 64.080 62.456 1.624 RESID 296 (V): CB 32.188 32.188 32.317 -0.129 RESID 296 (V): H 7.086 7.086 7.168 -0.082 RESID 297 (K): N 130.868 130.868 122.191 8.677 RESID 297 (K): HA 3.925 3.925 4.392 -0.467 RESID 297 (K): CA 58.613 58.613 57.170 1.443 RESID 297 (K): CB 32.168 32.168 32.926 -0.758 RESID 297 (K): H 8.373 8.373 8.852 -0.479 RESID 298 (N): N 117.231 117.231 117.551 -0.320 RESID 298 (N): HA 4.310 4.310 4.832 -0.522 RESID 298 (N): CA 55.135 55.135 52.855 2.280 RESID 298 (N): CB 36.738 36.738 38.560 -1.822 RESID 298 (N): H 8.862 8.862 8.321 0.541 RESID 299 (M): N 122.013 122.013 120.479 1.534 RESID 299 (M): HA 4.637 4.637 4.285 0.352 RESID 299 (M): CA 56.056 56.056 55.252 0.805 RESID 299 (M): CB 32.369 32.369 32.600 -0.231 RESID 299 (M): H 7.892 7.892 8.141 -0.249 RESID 300 (G): N 115.564 115.564 104.656 10.908 RESID 300 (G): H 8.060 8.060 7.933 0.127 RESID 301 (K): HA 4.080 4.080 3.988 0.092 RESID 301 (K): CA 60.049 60.049 58.467 1.582 RESID 301 (K): CB 32.865 32.865 32.612 0.253 RESID 302 (K): N 117.891 117.891 120.126 -2.235 RESID 302 (K): HA 4.229 4.229 4.152 0.077 RESID 302 (K): CA 59.946 59.946 58.769 1.177 RESID 302 (K): CB 32.163 32.163 32.225 -0.062 RESID 302 (K): H 8.411 8.411 8.341 0.070 RESID 303 (S): N 118.292 118.292 115.728 2.564 RESID 303 (S): HA 4.470 4.470 4.154 0.316 RESID 303 (S): CA 58.676 58.676 61.644 -2.968 RESID 303 (S): CB 64.022 64.022 62.986 1.036 RESID 303 (S): H 7.862 7.862 8.220 -0.358 RESID 304 (Y): N 124.601 124.601 121.921 2.680 RESID 304 (Y): HA 3.993 3.993 4.187 -0.194 RESID 304 (Y): CA 62.840 62.840 62.162 0.678 RESID 304 (Y): CB 38.111 38.111 38.545 -0.434 RESID 304 (Y): H 8.317 8.317 7.748 0.569 RESID 305 (D): N 119.911 119.911 118.173 1.738 RESID 305 (D): HA 4.208 4.208 4.297 -0.089 RESID 305 (D): CA 57.475 57.475 57.952 -0.477 RESID 305 (D): CB 40.059 40.059 40.565 -0.506 RESID 305 (D): H 8.735 8.735 8.273 0.462 RESID 306 (E): N 121.824 121.824 119.316 2.508 RESID 306 (E): HA 4.087 4.087 4.045 0.042 RESID 306 (E): CA 59.651 59.651 58.705 0.946 RESID 306 (E): CB 29.867 29.867 29.324 0.543 RESID 306 (E): H 7.685 7.685 7.782 -0.097 RESID 307 (I): N 121.131 121.131 122.459 -1.328 RESID 307 (I): HA 3.573 3.573 3.481 0.092 RESID 307 (I): CA 64.250 64.250 65.406 -1.156 RESID 307 (I): CB 38.330 38.330 37.812 0.518 RESID 307 (I): H 7.913 7.913 8.279 -0.366 RESID 308 (A): N 123.780 123.780 120.173 3.607 RESID 308 (A): HA 4.275 4.275 3.841 0.434 RESID 308 (A): CA 55.502 55.502 54.766 0.736 RESID 308 (A): CB 17.311 17.311 18.176 -0.865 RESID 308 (A): H 8.841 8.841 8.211 0.630 RESID 309 (E): N 120.518 120.518 118.646 1.872 RESID 309 (E): HA 4.051 4.051 4.104 -0.053 RESID 309 (E): CA 59.445 59.445 59.033 0.412 RESID 309 (E): CB 29.561 29.561 29.669 -0.108 RESID 309 (E): H 8.063 8.063 8.366 -0.303 RESID 310 (K): N 120.455 120.455 118.604 1.851 RESID 310 (K): HA 4.171 4.171 4.271 -0.100 RESID 310 (K): CA 58.771 58.771 56.635 2.136 RESID 310 (K): CB 32.029 32.029 32.420 -0.392 RESID 310 (K): H 7.838 7.838 8.089 -0.251 RESID 311 (L): N 120.772 120.772 121.986 -1.214 RESID 311 (L): HA 3.955 3.955 4.078 -0.123 RESID 311 (L): CA 58.484 58.484 57.416 1.068 RESID 311 (L): CB 39.768 39.768 41.203 -1.435 RESID 311 (L): H 8.711 8.711 8.385 0.326 RESID 312 (N): N 118.930 118.930 118.504 0.426 RESID 312 (N): HA 4.061 4.061 4.476 -0.415 RESID 312 (N): CA 57.788 57.788 56.502 1.286 RESID 312 (N): CB 39.052 39.052 38.112 0.940 RESID 312 (N): H 7.885 7.885 7.915 -0.030 RESID 313 (D): N 122.333 122.333 119.556 2.777 RESID 313 (D): HA 4.357 4.357 4.399 -0.042 RESID 313 (D): CA 57.478 57.478 56.262 1.216 RESID 313 (D): CB 40.747 40.747 40.411 0.336 RESID 313 (D): H 8.239 8.239 7.749 0.490 RESID 314 (L): N 119.010 119.010 119.354 -0.344 RESID 314 (L): HA 4.259 4.259 4.094 0.165 RESID 314 (L): CA 55.795 55.795 56.349 -0.554 RESID 314 (L): CB 43.881 43.881 42.736 1.145 RESID 314 (L): H 7.614 7.614 7.528 0.086 RESID 315 (G): N 104.954 104.954 104.243 0.711 RESID 315 (G): CA 44.069 44.069 44.749 -0.680 RESID 315 (G): H 7.692 7.692 7.859 -0.167 RESID 316 (Y): N 119.450 119.450 120.146 -0.696 RESID 316 (Y): HA 4.719 4.719 4.903 -0.184 RESID 316 (Y): CA 55.137 55.137 53.834 1.303 RESID 316 (Y): CB 40.190 40.190 40.751 -0.561 RESID 316 (Y): H 7.928 7.928 7.486 0.442 RESID 317 (P): HA 4.320 4.320 4.259 0.061 RESID 317 (P): CA 62.821 62.821 62.510 0.311 RESID 317 (P): CB 31.673 31.673 32.264 -0.591 RESID 318 (V): N 123.901 123.901 125.441 -1.540 RESID 318 (V): HA 3.827 3.827 2.975 0.852 RESID 318 (V): CA 64.988 64.988 63.870 1.118 RESID 318 (V): CB 31.780 31.780 32.135 -0.355 RESID 318 (V): H 9.153 9.153 8.212 0.941 RESID 319 (G): N 115.851 115.851 116.278 -0.427 RESID 319 (G): CA 45.032 45.032 44.910 0.122 RESID 319 (G): H 9.247 9.247 8.863 0.384 RESID 320 (T): N 119.753 119.753 116.296 3.457 RESID 320 (T): HA 4.166 4.166 4.370 -0.204 RESID 320 (T): CA 64.537 64.537 64.235 0.302 RESID 320 (T): CB 69.713 69.713 69.573 0.140 RESID 320 (T): H 8.026 8.026 7.667 0.359 RESID 321 (E): N 129.217 129.217 123.807 5.410 RESID 321 (E): HA 4.462 4.462 4.684 -0.222 RESID 321 (E): CA 55.825 55.825 55.602 0.223 RESID 321 (E): CB 30.777 30.777 30.520 0.257 RESID 321 (E): H 8.775 8.775 8.910 -0.135 RESID 322 (L): N 127.196 127.196 118.730 8.466 RESID 322 (L): HA 4.585 4.585 3.622 0.963 RESID 322 (L): CA 54.328 54.328 57.279 -2.951 RESID 322 (L): CB 43.890 43.890 41.247 2.643 RESID 322 (L): H 8.497 8.497 7.945 0.552 RESID 323 (S): N 121.633 121.633 107.243 14.390 RESID 323 (S): HA 4.738 4.738 4.618 0.120 RESID 323 (S): CA 56.957 56.957 56.991 -0.034 RESID 323 (S): CB 62.654 62.654 63.319 -0.665 RESID 323 (S): H 9.063 9.063 7.834 1.229 RESID 324 (P): HA 4.207 4.207 4.513 -0.306 RESID 324 (P): CA 66.415 66.415 62.983 3.432 RESID 324 (P): CB 31.582 31.582 30.508 1.074 RESID 325 (E): N 118.015 118.015 121.049 -3.034 RESID 325 (E): HA 4.104 4.104 3.865 0.239 RESID 325 (E): CA 60.257 60.257 59.359 0.898 RESID 325 (E): CB 29.004 29.004 28.639 0.365 RESID 325 (E): H 8.816 8.816 8.282 0.534 RESID 326 (Q): N 122.150 122.150 118.256 3.894 RESID 326 (Q): HA 4.087 4.087 3.922 0.165 RESID 326 (Q): CA 58.867 58.867 57.920 0.947 RESID 326 (Q): CB 29.481 29.481 27.971 1.510 RESID 326 (Q): H 7.906 7.906 8.145 -0.239 RESID 327 (R): N 121.206 121.206 120.655 0.551 RESID 327 (R): HA 3.748 3.748 3.818 -0.070 RESID 327 (R): CA 60.546 60.546 59.532 1.014 RESID 327 (R): CB 30.358 30.358 29.902 0.456 RESID 327 (R): H 8.752 8.752 8.220 0.532 RESID 328 (E): N 119.292 119.292 117.108 2.184 RESID 328 (E): HA 4.045 4.045 4.122 -0.077 RESID 328 (E): CA 59.383 59.383 58.840 0.543 RESID 328 (E): CB 29.376 29.376 29.089 0.287 RESID 328 (E): H 8.134 8.134 7.937 0.197 RESID 329 (S): N 114.822 114.822 115.202 -0.380 RESID 329 (S): HA 4.153 4.153 4.344 -0.191 RESID 329 (S): CA 61.575 61.575 60.289 1.286 RESID 329 (S): CB 62.999 62.999 63.330 -0.331 RESID 329 (S): H 8.019 8.019 7.521 0.498 RESID 330 (L): N 124.262 124.262 123.585 0.677 RESID 330 (L): HA 4.088 4.088 3.996 0.092 RESID 330 (L): CA 58.055 58.055 58.080 -0.025 RESID 330 (L): CB 41.531 41.531 41.945 -0.414 RESID 330 (L): H 8.065 8.065 8.262 -0.197 RESID 331 (K): N 119.787 119.787 117.909 1.878 RESID 331 (K): HA 3.777 3.777 3.876 -0.099 RESID 331 (K): CA 60.542 60.542 59.712 0.829 RESID 331 (K): CB 32.460 32.460 31.736 0.723 RESID 331 (K): H 8.301 8.301 8.188 0.113 RESID 332 (K): N 118.371 118.371 120.032 -1.661 RESID 332 (K): HA 4.051 4.051 4.175 -0.124 RESID 332 (K): CA 59.287 59.287 58.251 1.036 RESID 332 (K): CB 32.330 32.330 32.094 0.236 RESID 332 (K): H 7.949 7.949 7.646 0.303 RESID 333 (R): N 121.162 121.162 120.241 0.921 RESID 333 (R): HA 3.996 3.996 4.068 -0.072 RESID 333 (R): CA 59.384 59.384 58.216 1.168 RESID 333 (R): CB 30.267 30.267 29.558 0.709 RESID 333 (R): H 7.861 7.861 7.928 -0.067 RESID 334 (L): N 119.003 119.003 120.617 -1.614 RESID 334 (L): HA 3.809 3.809 3.934 -0.125 RESID 334 (L): CA 57.483 57.483 58.088 -0.605 RESID 334 (L): CB 40.927 40.927 41.973 -1.046 RESID 334 (L): H 8.147 8.147 8.589 -0.442 RESID 335 (E): N 120.234 120.234 116.599 3.635 RESID 335 (E): HA 4.012 4.012 3.971 0.041 RESID 335 (E): CA 59.212 59.212 59.108 0.104 RESID 335 (E): CB 29.659 29.659 29.391 0.268 RESID 335 (E): H 7.987 7.987 7.789 0.198 RESID 336 (K): N 118.859 118.859 116.666 2.193 RESID 336 (K): HA 4.222 4.222 4.378 -0.156 RESID 336 (K): CA 57.780 57.780 55.374 2.406 RESID 336 (K): CB 32.314 32.314 32.373 -0.059 RESID 336 (K): H 7.516 7.516 7.618 -0.102 RESID 337 (L): N 120.668 120.668 120.713 -0.045 RESID 337 (L): HA 4.112 4.112 4.003 0.109 RESID 337 (L): CA 56.784 56.784 57.348 -0.564 RESID 337 (L): CB 41.913 41.913 42.020 -0.107 RESID 337 (L): H 7.502 7.502 7.354 0.148 RESID 338 (E): N 118.940 118.940 117.744 1.196 RESID 338 (E): HA 4.324 4.324 4.460 -0.136 RESID 338 (E): CA 56.672 56.672 54.966 1.706 RESID 338 (E): CB 30.780 30.780 29.524 1.256 RESID 338 (E): H 7.670 7.670 7.946 -0.276 RESID 339 (D): N 122.178 122.178 120.752 1.426 RESID 339 (D): HA 4.626 4.626 4.603 0.023 RESID 339 (D): CA 54.801 54.801 54.889 -0.088 RESID 339 (D): CB 41.251 41.251 41.526 -0.275 RESID 339 (D): H 8.042 8.042 8.402 -0.360 RESID 340 (K): N 122.889 122.889 122.839 0.050 RESID 340 (K): HA 4.371 4.371 4.432 -0.061 RESID 340 (K): CA 56.560 56.560 56.019 0.541 RESID 340 (K): CB 32.807 32.807 34.539 -1.732 RESID 340 (K): H 8.309 8.309 8.466 -0.157 RESID 341 (G): N 110.423 110.423 108.863 1.560 RESID 341 (G): CA 45.586 45.586 44.889 0.697 RESID 341 (G): H 8.452 8.452 8.635 -0.183 RESID 342 (G): N 109.655 109.655 107.072 2.583 RESID 342 (G): CA 45.463 45.463 45.631 -0.168 RESID 342 (G): H 8.305 8.305 8.589 -0.284 RESID 343 (N): N 119.720 119.720 117.545 2.175 RESID 343 (N): CA 53.210 53.210 53.148 0.062 RESID 343 (N): CB 39.578 39.578 40.235 -0.657 RESID 343 (N): H 8.364 8.364 8.378 -0.014 N HA C CA CB H RESID 233 (V): 3.370 -0.669 ----- 2.244 -0.218 -0.587 RESID 234 (F): -0.495 -0.359 ----- 0.974 -1.845 0.255 RESID 235 (G): 1.353 ----- ----- -0.199 ----- -0.377 RESID 236 (E): 3.800 -0.200 ----- 2.475 1.138 -0.111 RESID 237 (R): 0.996 ----- ----- ----- ----- -0.090 RESID 238 (P): ----- ----- ----- 0.293 1.480 ----- RESID 239 (I): 1.244 0.290 ----- -0.388 1.632 0.125 RESID 240 (A): 7.739 ----- ----- -0.584 0.548 0.009 RESID 241 (N): -1.282 ----- ----- 0.450 0.382 -0.210 RESID 242 (T): 0.011 -0.167 ----- 0.252 -0.239 -0.135 RESID 243 (E): 4.359 -0.360 ----- 1.364 -1.712 0.185 RESID 244 (Y): 1.808 -0.593 ----- 0.402 -0.921 -0.193 RESID 245 (S): 2.653 0.311 ----- -0.731 1.883 -0.592 RESID 246 (G): 5.216 ----- ----- 0.938 ----- 0.027 RESID 247 (D): 2.700 -0.464 ----- 1.122 -3.125 0.082 RESID 248 (Y): -0.298 0.017 ----- -2.240 -0.150 -0.489 RESID 249 (A): 6.530 0.161 ----- 1.248 -1.519 0.707 RESID 250 (Q): 1.498 -0.289 ----- -0.251 -0.660 -0.494 RESID 251 (R): 4.274 -0.348 ----- ----- ----- -0.013 RESID 252 (D): ----- 0.108 ----- 0.083 1.421 ----- RESID 253 (D): 4.096 0.208 ----- -1.256 1.204 -0.123 RESID 254 (A): 0.500 0.198 ----- -0.881 0.460 -0.156 RESID 255 (K): 2.437 0.171 ----- -0.910 0.154 0.168 RESID 256 (D): 4.233 -0.258 ----- 1.761 ----- 0.266 RESID 257 (L): -0.970 -0.338 ----- 0.676 -0.214 0.554 RESID 258 (S): -1.119 0.074 ----- -1.000 0.883 -0.419 RESID 259 (A): -2.231 -0.058 ----- -0.019 -0.260 -0.355 RESID 260 (K): -0.425 0.630 ----- -1.144 0.593 0.186 RESID 261 (I): -4.505 0.012 ----- 0.295 0.517 0.236 RESID 262 (E): 5.151 0.103 ----- 1.019 0.517 0.647 RESID 263 (S): 2.488 -0.005 ----- 0.251 0.660 0.088 RESID 264 (M): 0.950 -0.416 ----- ----- ----- 0.106 RESID 265 (N): -1.607 0.043 ----- 0.429 0.516 -0.002 RESID 266 (L): 0.776 0.024 ----- -0.565 1.306 0.639 RESID 267 (S): 4.423 -0.199 ----- 1.439 -1.626 1.394 RESID 268 (A): -3.962 0.005 ----- 1.014 -0.812 -0.210 RESID 269 (R): -0.443 0.035 ----- 0.488 0.481 0.323 RESID 270 (C): 2.653 -0.105 ----- -0.308 -0.472 -0.075 RESID 271 (F): -1.135 -0.313 ----- 1.311 0.120 0.603 RESID 272 (N): -1.413 -0.275 ----- 0.201 -0.160 0.077 RESID 273 (C): -3.172 0.180 ----- -1.014 -1.077 -0.234 RESID 274 (L): -1.063 0.249 ----- -1.057 0.409 -0.361 RESID 275 (D): 4.766 0.018 ----- 0.397 2.507 0.577 RESID 276 (K): -2.921 -0.035 ----- 0.100 0.066 0.453 RESID 277 (I): -0.503 0.981 ----- -1.337 0.147 -0.489 RESID 278 (G): 2.245 ----- ----- 0.943 ----- 0.099 RESID 279 (I): 0.903 0.009 ----- -1.524 -0.177 -0.550 RESID 280 (K): 2.786 0.057 ----- 1.044 -5.007 0.311 RESID 281 (Y): 4.864 0.437 ----- -0.338 0.885 1.376 RESID 282 (V): 1.955 -0.327 ----- 0.195 0.660 0.137 RESID 283 (G): -3.406 ----- ----- 0.631 ----- 0.213 RESID 284 (E): -4.413 -0.281 ----- 1.366 1.156 0.142 RESID 285 (L): -3.913 0.080 ----- -0.588 0.459 -0.399 RESID 286 (V): 0.311 -0.115 ----- -0.805 -0.518 -1.249 RESID 287 (L): -2.493 -0.054 ----- -0.101 1.609 -0.762 RESID 288 (M): 1.088 0.108 ----- 1.484 3.876 -0.433 RESID 289 (S): 0.354 0.343 ----- -1.369 1.225 0.852 RESID 290 (E): -2.703 -0.110 ----- 0.307 0.184 -0.093 RESID 291 (E): -0.571 -0.220 ----- 0.569 0.360 -0.158 RESID 292 (E): 2.416 -0.311 ----- 0.883 0.496 -0.168 RESID 293 (L): 0.411 -0.008 ----- 0.515 0.357 0.034 RESID 294 (K): -1.770 -0.129 ----- 1.423 1.546 -0.438 RESID 295 (G): -1.759 ----- ----- 0.281 ----- -0.562 RESID 296 (V): 4.975 -0.312 ----- 1.624 -0.129 -0.082 RESID 297 (K): 8.677 -0.467 ----- 1.443 -0.758 -0.479 RESID 298 (N): -0.320 -0.522 ----- 2.280 -1.822 0.541 RESID 299 (M): 1.534 0.352 ----- 0.805 -0.231 -0.249 RESID 300 (G): 10.908 ----- ----- ----- ----- 0.127 RESID 301 (K): ----- 0.092 ----- 1.582 0.253 ----- RESID 302 (K): -2.235 0.077 ----- 1.177 -0.062 0.070 RESID 303 (S): 2.564 0.316 ----- -2.968 1.036 -0.358 RESID 304 (Y): 2.680 -0.194 ----- 0.678 -0.434 0.569 RESID 305 (D): 1.738 -0.089 ----- -0.477 -0.506 0.462 RESID 306 (E): 2.508 0.042 ----- 0.946 0.543 -0.097 RESID 307 (I): -1.328 0.092 ----- -1.156 0.518 -0.366 RESID 308 (A): 3.607 0.434 ----- 0.736 -0.865 0.630 RESID 309 (E): 1.872 -0.053 ----- 0.412 -0.108 -0.303 RESID 310 (K): 1.851 -0.100 ----- 2.136 -0.392 -0.251 RESID 311 (L): -1.214 -0.123 ----- 1.068 -1.435 0.326 RESID 312 (N): 0.426 -0.415 ----- 1.286 0.940 -0.030 RESID 313 (D): 2.777 -0.042 ----- 1.216 0.336 0.490 RESID 314 (L): -0.344 0.165 ----- -0.554 1.145 0.086 RESID 315 (G): 0.711 ----- ----- -0.680 ----- -0.167 RESID 316 (Y): -0.696 -0.184 ----- 1.303 -0.561 0.442 RESID 317 (P): ----- 0.061 ----- 0.311 -0.591 ----- RESID 318 (V): -1.540 0.852 ----- 1.118 -0.355 0.941 RESID 319 (G): -0.427 ----- ----- 0.122 ----- 0.384 RESID 320 (T): 3.457 -0.204 ----- 0.302 0.140 0.359 RESID 321 (E): 5.410 -0.222 ----- 0.223 0.257 -0.135 RESID 322 (L): 8.466 0.963 ----- -2.951 2.643 0.552 RESID 323 (S): 14.390 0.120 ----- -0.034 -0.665 1.229 RESID 324 (P): ----- -0.306 ----- 3.432 1.074 ----- RESID 325 (E): -3.034 0.239 ----- 0.898 0.365 0.534 RESID 326 (Q): 3.894 0.165 ----- 0.947 1.510 -0.239 RESID 327 (R): 0.551 -0.070 ----- 1.014 0.456 0.532 RESID 328 (E): 2.184 -0.077 ----- 0.543 0.287 0.197 RESID 329 (S): -0.380 -0.191 ----- 1.286 -0.331 0.498 RESID 330 (L): 0.677 0.092 ----- -0.025 -0.414 -0.197 RESID 331 (K): 1.878 -0.099 ----- 0.829 0.723 0.113 RESID 332 (K): -1.661 -0.124 ----- 1.036 0.236 0.303 RESID 333 (R): 0.921 -0.072 ----- 1.168 0.709 -0.067 RESID 334 (L): -1.614 -0.125 ----- -0.605 -1.046 -0.442 RESID 335 (E): 3.635 0.041 ----- 0.104 0.268 0.198 RESID 336 (K): 2.193 -0.156 ----- 2.406 -0.059 -0.102 RESID 337 (L): -0.045 0.109 ----- -0.564 -0.107 0.148 RESID 338 (E): 1.196 -0.136 ----- 1.706 1.256 -0.276 RESID 339 (D): 1.426 0.023 ----- -0.088 -0.275 -0.360 RESID 340 (K): 0.050 -0.061 ----- 0.541 -1.732 -0.157 RESID 341 (G): 1.560 ----- ----- 0.697 ----- -0.183 RESID 342 (G): 2.583 ----- ----- -0.168 ----- -0.284 RESID 343 (N): 2.175 ----- ----- 0.062 -0.657 -0.014 DATA CS_STAT_INFO N RMS: 3.360 ppm Count: 107 Average Difference: -1.292 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 115 Average Difference: 0.015 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 108 Average Difference: -0.360 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 97 Average Difference: -0.127 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 107 Average Difference: -0.048 +/- 0.438 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 111.986 -1.929 RESID 232 (G): CA 45.411 45.411 44.950 0.460 RESID 232 (G): H 8.313 8.313 9.377 -1.064 RESID 233 (V): N 120.049 120.049 119.811 0.238 RESID 233 (V): HA 4.029 4.029 5.071 -1.042 RESID 233 (V): CA 62.498 62.498 61.608 0.890 RESID 233 (V): CB 32.687 32.687 34.066 -1.379 RESID 233 (V): H 7.866 7.866 9.523 -1.657 RESID 234 (F): N 124.212 124.212 122.901 1.311 RESID 234 (F): HA 4.617 4.617 5.565 -0.948 RESID 234 (F): CA 57.999 57.999 57.575 0.424 RESID 234 (F): CB 39.537 39.537 41.064 -1.527 RESID 234 (F): H 8.342 8.342 8.733 -0.391 RESID 235 (G): N 111.312 111.312 109.141 2.171 RESID 235 (G): CA 45.343 45.343 44.365 0.978 RESID 235 (G): H 8.189 8.189 9.133 -0.944 RESID 236 (E): N 121.464 121.464 119.461 2.003 RESID 236 (E): HA 4.284 4.284 4.939 -0.655 RESID 236 (E): CA 56.450 56.450 55.521 0.929 RESID 236 (E): CB 30.569 30.569 33.073 -2.504 RESID 236 (E): H 8.222 8.222 8.681 -0.459 RESID 237 (R): N 124.006 124.006 121.604 2.402 RESID 237 (R): H 8.323 8.323 8.379 -0.056 RESID 238 (P): CA 63.221 63.221 62.888 0.333 RESID 238 (P): CB 32.087 32.087 32.041 0.046 RESID 239 (I): N 122.235 122.235 124.207 -1.972 RESID 239 (I): HA 4.101 4.101 4.137 -0.036 RESID 239 (I): CA 61.230 61.230 61.114 0.116 RESID 239 (I): CB 38.860 38.860 39.331 -0.471 RESID 239 (I): H 8.177 8.177 8.384 -0.207 RESID 240 (A): N 128.772 128.772 132.203 -3.431 RESID 240 (A): CA 52.460 52.460 51.909 0.551 RESID 240 (A): CB 19.531 19.531 17.568 1.963 RESID 240 (A): H 8.328 8.328 8.489 -0.161 RESID 241 (N): N 119.442 119.442 119.737 -0.295 RESID 241 (N): CA 53.467 53.467 54.508 -1.041 RESID 241 (N): CB 39.348 39.348 38.829 0.519 RESID 241 (N): H 8.422 8.422 8.276 0.146 RESID 242 (T): N 114.938 114.938 114.009 0.929 RESID 242 (T): HA 4.307 4.307 4.667 -0.360 RESID 242 (T): CA 62.174 62.174 62.119 0.055 RESID 242 (T): CB 69.932 69.932 71.667 -1.735 RESID 242 (T): H 8.082 8.082 7.811 0.271 RESID 243 (E): N 123.680 123.680 124.220 -0.540 RESID 243 (E): HA 4.258 4.258 4.527 -0.269 RESID 243 (E): CA 56.781 56.781 56.869 -0.088 RESID 243 (E): CB 30.249 30.249 30.893 -0.644 RESID 243 (E): H 8.371 8.371 8.703 -0.332 RESID 244 (Y): N 122.144 122.144 118.485 3.659 RESID 244 (Y): HA 4.244 4.244 4.772 -0.528 RESID 244 (Y): CA 57.966 57.966 58.308 -0.342 RESID 244 (Y): CB 38.905 38.905 40.216 -1.311 RESID 244 (Y): H 8.167 8.167 7.957 0.210 RESID 245 (S): N 119.209 119.209 119.339 -0.130 RESID 245 (S): HA 4.421 4.421 4.257 0.164 RESID 245 (S): CA 58.339 58.339 57.764 0.575 RESID 245 (S): CB 64.151 64.151 64.230 -0.079 RESID 245 (S): H 8.212 8.212 7.483 0.729 RESID 246 (G): N 111.084 111.084 109.404 1.680 RESID 246 (G): CA 45.462 45.462 45.299 0.163 RESID 246 (G): H 7.773 7.773 7.819 -0.046 RESID 247 (D): N 121.192 121.192 121.328 -0.136 RESID 247 (D): HA 4.572 4.572 4.908 -0.336 RESID 247 (D): CA 54.485 54.485 54.543 -0.058 RESID 247 (D): CB 41.262 41.262 40.677 0.585 RESID 247 (D): H 8.164 8.164 8.424 -0.260 RESID 248 (Y): N 121.775 121.775 124.855 -3.080 RESID 248 (Y): HA 4.457 4.457 4.274 0.183 RESID 248 (Y): CA 58.297 58.297 60.333 -2.036 RESID 248 (Y): CB 38.680 38.680 38.832 -0.152 RESID 248 (Y): H 8.089 8.089 8.144 -0.055 RESID 249 (A): N 125.380 125.380 117.546 7.834 RESID 249 (A): HA 4.533 4.533 4.612 -0.079 RESID 249 (A): CA 52.742 52.742 51.708 1.034 RESID 249 (A): CB 19.157 19.157 20.810 -1.653 RESID 249 (A): H 8.070 8.070 7.850 0.220 RESID 250 (Q): N 119.783 119.783 118.280 1.503 RESID 250 (Q): HA 4.212 4.212 5.005 -0.793 RESID 250 (Q): CA 56.009 56.009 54.932 1.077 RESID 250 (Q): CB 29.327 29.327 32.188 -2.861 RESID 250 (Q): H 8.104 8.104 8.420 -0.316 RESID 251 (R): N 123.242 123.242 123.091 0.151 RESID 251 (R): HA 4.286 4.286 4.629 -0.343 RESID 251 (R): H 8.201 8.201 9.479 -1.278 RESID 252 (D): HA 4.639 4.639 4.334 0.305 RESID 252 (D): CA 54.426 54.426 55.198 -0.772 RESID 252 (D): CB 41.970 41.970 40.380 1.590 RESID 253 (D): N 122.466 122.466 117.845 4.621 RESID 253 (D): HA 4.550 4.550 4.443 0.107 RESID 253 (D): CA 54.992 54.992 55.861 -0.869 RESID 253 (D): CB 41.071 41.071 40.570 0.501 RESID 253 (D): H 8.357 8.357 8.546 -0.189 RESID 254 (A): N 123.795 123.795 121.474 2.321 RESID 254 (A): HA 4.255 4.255 4.163 0.092 RESID 254 (A): CA 53.297 53.297 53.921 -0.624 RESID 254 (A): CB 18.729 18.729 17.949 0.780 RESID 254 (A): H 8.163 8.163 8.295 -0.132 RESID 255 (K): N 120.633 120.633 118.745 1.888 RESID 255 (K): HA 4.162 4.162 4.104 0.058 RESID 255 (K): CA 57.764 57.764 58.811 -1.047 RESID 255 (K): CB 32.685 32.685 32.305 0.380 RESID 255 (K): H 8.066 8.066 7.810 0.256 RESID 256 (D): N 120.534 120.534 119.203 1.331 RESID 256 (D): HA 4.534 4.534 4.685 -0.151 RESID 256 (D): CA 55.790 55.790 54.915 0.875 RESID 256 (D): H 8.256 8.256 7.821 0.435 RESID 257 (L): N 119.499 119.499 119.659 -0.160 RESID 257 (L): HA 4.031 4.031 4.272 -0.241 RESID 257 (L): CA 56.320 56.320 56.228 0.092 RESID 257 (L): CB 41.589 41.589 41.509 0.080 RESID 257 (L): H 8.090 8.090 7.360 0.730 RESID 258 (S): N 113.507 113.507 114.253 -0.746 RESID 258 (S): HA 4.237 4.237 4.127 0.110 RESID 258 (S): CA 57.679 57.679 58.661 -0.982 RESID 258 (S): CB 63.566 63.566 62.926 0.640 RESID 258 (S): H 7.917 7.917 8.192 -0.275 RESID 259 (A): N 123.418 123.418 125.743 -2.325 RESID 259 (A): HA 4.345 4.345 4.361 -0.016 RESID 259 (A): CA 52.098 52.098 51.868 0.230 RESID 259 (A): CB 19.396 19.396 20.338 -0.942 RESID 259 (A): H 7.027 7.027 7.405 -0.378 RESID 260 (K): N 121.080 121.080 121.654 -0.574 RESID 260 (K): HA 4.910 4.910 4.554 0.356 RESID 260 (K): CA 56.080 56.080 57.027 -0.947 RESID 260 (K): CB 33.089 33.089 32.792 0.297 RESID 260 (K): H 8.842 8.842 8.780 0.062 RESID 261 (I): N 120.615 120.615 124.028 -3.413 RESID 261 (I): HA 3.832 3.832 3.877 -0.044 RESID 261 (I): CA 65.344 65.344 65.012 0.332 RESID 261 (I): CB 38.132 38.132 37.780 0.352 RESID 261 (I): H 8.526 8.526 8.392 0.134 RESID 262 (E): N 124.074 124.074 119.665 4.409 RESID 262 (E): HA 3.987 3.987 3.895 0.092 RESID 262 (E): CA 59.694 59.694 58.645 1.049 RESID 262 (E): CB 29.039 29.039 28.661 0.378 RESID 262 (E): H 9.534 9.534 9.002 0.532 RESID 263 (S): N 115.833 115.833 114.718 1.115 RESID 263 (S): HA 4.349 4.349 4.365 -0.016 RESID 263 (S): CA 60.178 60.178 59.662 0.516 RESID 263 (S): CB 64.041 64.041 63.292 0.749 RESID 263 (S): H 7.929 7.929 7.771 0.158 RESID 264 (M): N 120.055 120.055 118.695 1.360 RESID 264 (M): HA 4.238 4.238 4.726 -0.488 RESID 264 (M): H 7.651 7.651 7.434 0.217 RESID 265 (N): N 116.108 116.108 117.224 -1.116 RESID 265 (N): HA 4.361 4.361 4.341 0.020 RESID 265 (N): CA 54.272 54.272 54.057 0.215 RESID 265 (N): CB 37.620 37.620 37.799 -0.179 RESID 265 (N): H 7.876 7.876 7.982 -0.106 RESID 266 (L): N 119.318 119.318 118.355 0.963 RESID 266 (L): HA 4.399 4.399 4.387 0.012 RESID 266 (L): CA 54.266 54.266 55.184 -0.918 RESID 266 (L): CB 43.892 43.892 42.511 1.381 RESID 266 (L): H 8.625 8.625 8.072 0.553 RESID 267 (S): N 120.886 120.886 116.660 4.226 RESID 267 (S): HA 4.206 4.206 4.353 -0.147 RESID 267 (S): CA 58.963 58.963 57.846 1.117 RESID 267 (S): CB 63.245 63.245 64.696 -1.451 RESID 267 (S): H 10.436 10.436 8.979 1.457 RESID 268 (A): N 125.713 125.713 129.485 -3.772 RESID 268 (A): HA 4.174 4.174 4.172 0.002 RESID 268 (A): CA 56.075 56.075 54.620 1.455 RESID 268 (A): CB 17.940 17.940 18.867 -0.927 RESID 268 (A): H 8.709 8.709 8.960 -0.251 RESID 269 (R): N 116.701 116.701 118.220 -1.519 RESID 269 (R): HA 4.103 4.103 3.987 0.116 RESID 269 (R): CA 59.536 59.536 59.683 -0.147 RESID 269 (R): CB 29.883 29.883 29.948 -0.065 RESID 269 (R): H 8.452 8.452 7.745 0.707 RESID 270 (C): N 121.875 121.875 118.136 3.739 RESID 270 (C): HA 4.026 4.026 4.075 -0.049 RESID 270 (C): CA 62.503 62.503 63.430 -0.927 RESID 270 (C): CB 26.925 26.925 27.532 -0.607 RESID 270 (C): H 7.600 7.600 7.723 -0.123 RESID 271 (F): N 118.907 118.907 119.973 -1.066 RESID 271 (F): HA 3.780 3.780 4.126 -0.346 RESID 271 (F): CA 62.526 62.526 61.443 1.083 RESID 271 (F): CB 39.345 39.345 39.217 0.128 RESID 271 (F): H 8.982 8.982 7.780 1.202 RESID 272 (N): N 116.571 116.571 118.190 -1.619 RESID 272 (N): HA 4.214 4.214 4.455 -0.241 RESID 272 (N): CA 56.645 56.645 56.901 -0.256 RESID 272 (N): CB 38.451 38.451 38.559 -0.108 RESID 272 (N): H 8.791 8.791 8.700 0.091 RESID 273 (C): N 117.576 117.576 120.316 -2.740 RESID 273 (C): HA 4.189 4.189 4.023 0.166 RESID 273 (C): CA 62.465 62.465 63.431 -0.966 RESID 273 (C): CB 26.474 26.474 27.716 -1.242 RESID 273 (C): H 7.483 7.483 8.040 -0.557 RESID 274 (L): N 118.779 118.779 119.662 -0.883 RESID 274 (L): HA 3.983 3.983 3.794 0.189 RESID 274 (L): CA 56.598 56.598 57.634 -1.036 RESID 274 (L): CB 41.839 41.839 41.542 0.297 RESID 274 (L): H 7.122 7.122 7.853 -0.731 RESID 275 (D): N 121.170 121.170 117.582 3.588 RESID 275 (D): HA 4.084 4.084 4.113 -0.029 RESID 275 (D): CA 57.349 57.349 57.105 0.244 RESID 275 (D): CB 43.084 43.084 40.634 2.450 RESID 275 (D): H 8.736 8.736 8.212 0.524 RESID 276 (K): N 117.184 117.184 117.611 -0.427 RESID 276 (K): HA 4.042 4.042 4.202 -0.160 RESID 276 (K): CA 58.516 58.516 57.892 0.624 RESID 276 (K): CB 32.087 32.087 32.462 -0.375 RESID 276 (K): H 7.873 7.873 7.481 0.392 RESID 277 (I): N 111.434 111.434 113.191 -1.757 RESID 277 (I): HA 4.553 4.553 4.126 0.427 RESID 277 (I): CA 61.255 61.255 62.460 -1.205 RESID 277 (I): CB 37.994 37.994 38.099 -0.104 RESID 277 (I): H 6.951 6.951 7.321 -0.370 RESID 278 (G): N 110.193 110.193 108.153 2.040 RESID 278 (G): CA 45.897 45.897 44.866 1.031 RESID 278 (G): H 7.704 7.704 7.543 0.161 RESID 279 (I): N 122.450 122.450 122.000 0.450 RESID 279 (I): HA 3.902 3.902 4.016 -0.114 RESID 279 (I): CA 61.185 61.185 62.708 -1.523 RESID 279 (I): CB 36.251 36.251 37.118 -0.867 RESID 279 (I): H 7.428 7.428 7.942 -0.514 RESID 280 (K): N 127.058 127.058 125.114 1.944 RESID 280 (K): HA 4.335 4.335 4.270 0.065 RESID 280 (K): CA 57.172 57.172 56.118 1.054 RESID 280 (K): CB 28.810 28.810 34.048 -5.238 RESID 280 (K): H 9.492 9.492 9.201 0.291 RESID 281 (Y): N 121.504 121.504 116.952 4.552 RESID 281 (Y): HA 5.385 5.385 4.963 0.421 RESID 281 (Y): CA 56.978 56.978 57.290 -0.312 RESID 281 (Y): CB 42.226 42.226 41.023 1.203 RESID 281 (Y): H 9.048 9.048 7.696 1.352 RESID 282 (V): N 124.328 124.328 122.618 1.710 RESID 282 (V): HA 3.396 3.396 3.722 -0.326 RESID 282 (V): CA 67.157 67.157 67.167 -0.010 RESID 282 (V): CB 32.199 32.199 31.638 0.561 RESID 282 (V): H 9.168 9.168 9.034 0.134 RESID 283 (G): N 104.049 104.049 107.537 -3.488 RESID 283 (G): CA 48.390 48.390 47.899 0.491 RESID 283 (G): H 8.949 8.949 8.488 0.461 RESID 284 (E): N 117.609 117.609 121.653 -4.044 RESID 284 (E): HA 3.900 3.900 4.237 -0.337 RESID 284 (E): CA 59.978 59.978 58.793 1.185 RESID 284 (E): CB 30.941 30.941 29.483 1.458 RESID 284 (E): H 7.669 7.669 7.584 0.085 RESID 285 (L): N 116.945 116.945 121.258 -4.313 RESID 285 (L): HA 4.203 4.203 4.045 0.158 RESID 285 (L): CA 57.098 57.098 57.877 -0.779 RESID 285 (L): CB 42.620 42.620 42.031 0.589 RESID 285 (L): H 7.433 7.433 8.104 -0.671 RESID 286 (V): N 118.498 118.498 119.659 -1.161 RESID 286 (V): HA 3.895 3.895 3.819 0.076 RESID 286 (V): CA 64.261 64.261 67.147 -2.886 RESID 286 (V): CB 31.886 31.886 31.970 -0.084 RESID 286 (V): H 6.921 6.921 8.419 -1.498 RESID 287 (L): N 116.687 116.687 117.770 -1.083 RESID 287 (L): HA 4.062 4.062 4.253 -0.191 RESID 287 (L): CA 55.996 55.996 55.416 0.580 RESID 287 (L): CB 43.645 43.645 42.105 1.540 RESID 287 (L): H 6.993 6.993 8.203 -1.210 RESID 288 (M): N 120.843 120.843 120.445 0.398 RESID 288 (M): HA 4.402 4.402 4.456 -0.054 RESID 288 (M): CA 56.789 56.789 55.441 1.348 RESID 288 (M): CB 34.830 34.830 31.078 3.752 RESID 288 (M): H 7.253 7.253 7.390 -0.137 RESID 289 (S): N 118.474 118.474 119.025 -0.551 RESID 289 (S): HA 4.614 4.614 4.193 0.421 RESID 289 (S): CA 56.946 56.946 59.362 -2.416 RESID 289 (S): CB 65.642 65.642 64.106 1.536 RESID 289 (S): H 8.786 8.786 7.957 0.829 RESID 290 (E): N 122.996 122.996 124.496 -1.500 RESID 290 (E): HA 3.958 3.958 3.978 -0.020 RESID 290 (E): CA 60.482 60.482 60.245 0.237 RESID 290 (E): CB 30.011 30.011 29.888 0.123 RESID 290 (E): H 9.033 9.033 8.374 0.659 RESID 291 (E): N 117.079 117.079 117.833 -0.754 RESID 291 (E): HA 3.863 3.863 4.054 -0.191 RESID 291 (E): CA 59.707 59.707 59.138 0.569 RESID 291 (E): CB 29.375 29.375 29.188 0.187 RESID 291 (E): H 8.461 8.461 8.788 -0.327 RESID 292 (E): N 121.622 121.622 119.664 1.958 RESID 292 (E): HA 3.926 3.926 4.119 -0.193 RESID 292 (E): CA 59.165 59.165 58.637 0.528 RESID 292 (E): CB 30.127 30.127 29.707 0.420 RESID 292 (E): H 7.828 7.828 7.832 -0.004 RESID 293 (L): N 122.422 122.422 122.033 0.389 RESID 293 (L): HA 4.163 4.163 4.155 0.008 RESID 293 (L): CA 58.416 58.416 57.869 0.547 RESID 293 (L): CB 42.603 42.603 42.316 0.287 RESID 293 (L): H 8.384 8.384 8.475 -0.091 RESID 294 (K): N 115.705 115.705 116.261 -0.556 RESID 294 (K): HA 3.818 3.818 3.867 -0.049 RESID 294 (K): CA 59.223 59.223 57.414 1.809 RESID 294 (K): CB 32.977 32.977 31.722 1.255 RESID 294 (K): H 8.196 8.196 8.549 -0.353 RESID 295 (G): N 105.521 105.521 106.089 -0.568 RESID 295 (G): CA 44.915 44.915 44.516 0.399 RESID 295 (G): H 7.477 7.477 7.684 -0.207 RESID 296 (V): N 124.484 124.484 119.245 5.239 RESID 296 (V): HA 3.688 3.688 3.979 -0.291 RESID 296 (V): CA 64.080 64.080 62.333 1.747 RESID 296 (V): CB 32.188 32.188 32.211 -0.023 RESID 296 (V): H 7.086 7.086 7.182 -0.096 RESID 297 (K): N 130.868 130.868 123.037 7.831 RESID 297 (K): HA 3.925 3.925 4.373 -0.448 RESID 297 (K): CA 58.613 58.613 57.179 1.434 RESID 297 (K): CB 32.168 32.168 32.185 -0.017 RESID 297 (K): H 8.373 8.373 8.671 -0.298 RESID 298 (N): N 117.231 117.231 117.730 -0.499 RESID 298 (N): HA 4.310 4.310 4.811 -0.501 RESID 298 (N): CA 55.135 55.135 53.118 2.017 RESID 298 (N): CB 36.738 36.738 38.732 -1.994 RESID 298 (N): H 8.862 8.862 8.102 0.760 RESID 299 (M): N 122.013 122.013 120.449 1.564 RESID 299 (M): HA 4.637 4.637 4.346 0.291 RESID 299 (M): CA 56.056 56.056 55.818 0.238 RESID 299 (M): CB 32.369 32.369 33.021 -0.652 RESID 299 (M): H 7.892 7.892 8.051 -0.159 RESID 300 (G): N 115.564 115.564 104.162 11.402 RESID 300 (G): H 8.060 8.060 7.799 0.261 RESID 301 (K): HA 4.080 4.080 4.078 0.002 RESID 301 (K): CA 60.049 60.049 58.847 1.202 RESID 301 (K): CB 32.865 32.865 32.400 0.465 RESID 302 (K): N 117.891 117.891 119.002 -1.111 RESID 302 (K): HA 4.229 4.229 4.080 0.149 RESID 302 (K): CA 59.946 59.946 59.382 0.564 RESID 302 (K): CB 32.163 32.163 31.596 0.567 RESID 302 (K): H 8.411 8.411 8.538 -0.127 RESID 303 (S): N 118.292 118.292 115.702 2.590 RESID 303 (S): HA 4.470 4.470 4.258 0.212 RESID 303 (S): CA 58.676 58.676 61.689 -3.013 RESID 303 (S): CB 64.022 64.022 63.031 0.991 RESID 303 (S): H 7.862 7.862 8.202 -0.340 RESID 304 (Y): N 124.601 124.601 123.131 1.470 RESID 304 (Y): HA 3.993 3.993 4.162 -0.169 RESID 304 (Y): CA 62.840 62.840 61.604 1.236 RESID 304 (Y): CB 38.111 38.111 38.670 -0.559 RESID 304 (Y): H 8.317 8.317 8.508 -0.191 RESID 305 (D): N 119.911 119.911 118.950 0.961 RESID 305 (D): HA 4.208 4.208 4.268 -0.060 RESID 305 (D): CA 57.475 57.475 58.064 -0.589 RESID 305 (D): CB 40.059 40.059 40.820 -0.761 RESID 305 (D): H 8.735 8.735 8.290 0.445 RESID 306 (E): N 121.824 121.824 118.988 2.836 RESID 306 (E): HA 4.087 4.087 4.082 0.005 RESID 306 (E): CA 59.651 59.651 58.875 0.776 RESID 306 (E): CB 29.867 29.867 29.385 0.482 RESID 306 (E): H 7.685 7.685 7.994 -0.309 RESID 307 (I): N 121.131 121.131 121.987 -0.856 RESID 307 (I): HA 3.573 3.573 3.514 0.059 RESID 307 (I): CA 64.250 64.250 64.968 -0.718 RESID 307 (I): CB 38.330 38.330 37.651 0.679 RESID 307 (I): H 7.913 7.913 8.251 -0.338 RESID 308 (A): N 123.780 123.780 120.649 3.131 RESID 308 (A): HA 4.275 4.275 3.758 0.517 RESID 308 (A): CA 55.502 55.502 54.998 0.504 RESID 308 (A): CB 17.311 17.311 17.968 -0.656 RESID 308 (A): H 8.841 8.841 8.096 0.745 RESID 309 (E): N 120.518 120.518 118.701 1.817 RESID 309 (E): HA 4.051 4.051 3.950 0.101 RESID 309 (E): CA 59.445 59.445 59.459 -0.014 RESID 309 (E): CB 29.561 29.561 29.701 -0.140 RESID 309 (E): H 8.063 8.063 8.318 -0.255 RESID 310 (K): N 120.455 120.455 119.383 1.072 RESID 310 (K): HA 4.171 4.171 4.086 0.085 RESID 310 (K): CA 58.771 58.771 58.282 0.489 RESID 310 (K): CB 32.029 32.029 32.012 0.017 RESID 310 (K): H 7.838 7.838 8.181 -0.343 RESID 311 (L): N 120.772 120.772 120.887 -0.115 RESID 311 (L): HA 3.955 3.955 4.055 -0.100 RESID 311 (L): CA 58.484 58.484 57.625 0.859 RESID 311 (L): CB 39.768 39.768 41.179 -1.411 RESID 311 (L): H 8.711 8.711 8.301 0.410 RESID 312 (N): N 118.930 118.930 118.552 0.378 RESID 312 (N): HA 4.061 4.061 4.483 -0.422 RESID 312 (N): CA 57.788 57.788 56.045 1.743 RESID 312 (N): CB 39.052 39.052 38.595 0.457 RESID 312 (N): H 7.885 7.885 8.313 -0.428 RESID 313 (D): N 122.333 122.333 120.215 2.118 RESID 313 (D): HA 4.357 4.357 4.453 -0.096 RESID 313 (D): CA 57.478 57.478 56.462 1.016 RESID 313 (D): CB 40.747 40.747 40.891 -0.144 RESID 313 (D): H 8.239 8.239 8.313 -0.074 RESID 314 (L): N 119.010 119.010 118.709 0.301 RESID 314 (L): HA 4.259 4.259 4.068 0.191 RESID 314 (L): CA 55.795 55.795 56.607 -0.812 RESID 314 (L): CB 43.881 43.881 42.383 1.498 RESID 314 (L): H 7.614 7.614 7.425 0.189 RESID 315 (G): N 104.954 104.954 102.358 2.596 RESID 315 (G): CA 44.069 44.069 44.875 -0.806 RESID 315 (G): H 7.692 7.692 7.889 -0.197 RESID 316 (Y): N 119.450 119.450 124.008 -4.558 RESID 316 (Y): HA 4.719 4.719 5.490 -0.771 RESID 316 (Y): CA 55.137 55.137 53.568 1.569 RESID 316 (Y): CB 40.190 40.190 39.774 0.416 RESID 316 (Y): H 7.928 7.928 7.973 -0.045 RESID 317 (P): HA 4.320 4.320 4.215 0.105 RESID 317 (P): CA 62.821 62.821 62.496 0.325 RESID 317 (P): CB 31.673 31.673 32.353 -0.680 RESID 318 (V): N 123.901 123.901 125.290 -1.389 RESID 318 (V): HA 3.827 3.827 2.918 0.909 RESID 318 (V): CA 64.988 64.988 64.028 0.961 RESID 318 (V): CB 31.780 31.780 32.058 -0.278 RESID 318 (V): H 9.153 9.153 8.137 1.016 RESID 319 (G): N 115.851 115.851 115.428 0.423 RESID 319 (G): CA 45.032 45.032 45.071 -0.039 RESID 319 (G): H 9.247 9.247 8.708 0.539 RESID 320 (T): N 119.753 119.753 117.119 2.634 RESID 320 (T): HA 4.166 4.166 4.310 -0.144 RESID 320 (T): CA 64.537 64.537 63.676 0.861 RESID 320 (T): CB 69.713 69.713 69.308 0.405 RESID 320 (T): H 8.026 8.026 7.713 0.313 RESID 321 (E): N 129.217 129.217 125.170 4.047 RESID 321 (E): HA 4.462 4.462 4.548 -0.086 RESID 321 (E): CA 55.825 55.825 56.044 -0.219 RESID 321 (E): CB 30.777 30.777 29.726 1.051 RESID 321 (E): H 8.775 8.775 8.728 0.047 RESID 322 (L): N 127.196 127.196 118.059 9.137 RESID 322 (L): HA 4.585 4.585 4.266 0.319 RESID 322 (L): CA 54.328 54.328 56.593 -2.265 RESID 322 (L): CB 43.890 43.890 41.513 2.377 RESID 322 (L): H 8.497 8.497 8.147 0.350 RESID 323 (S): N 121.633 121.633 114.147 7.486 RESID 323 (S): HA 4.738 4.738 4.639 0.099 RESID 323 (S): CA 56.957 56.957 57.032 -0.075 RESID 323 (S): CB 62.654 62.654 63.633 -0.979 RESID 323 (S): H 9.063 9.063 7.743 1.320 RESID 324 (P): HA 4.207 4.207 4.549 -0.342 RESID 324 (P): CA 66.415 66.415 62.904 3.511 RESID 324 (P): CB 31.582 31.582 31.874 -0.292 RESID 325 (E): N 118.015 118.015 120.614 -2.599 RESID 325 (E): HA 4.104 4.104 3.965 0.139 RESID 325 (E): CA 60.257 60.257 59.187 1.070 RESID 325 (E): CB 29.004 29.004 28.415 0.590 RESID 325 (E): H 8.816 8.816 8.770 0.046 RESID 326 (Q): N 122.150 122.150 118.512 3.638 RESID 326 (Q): HA 4.087 4.087 4.053 0.034 RESID 326 (Q): CA 58.867 58.867 57.647 1.220 RESID 326 (Q): CB 29.481 29.481 27.941 1.540 RESID 326 (Q): H 7.906 7.906 8.145 -0.239 RESID 327 (R): N 121.206 121.206 120.485 0.721 RESID 327 (R): HA 3.748 3.748 3.956 -0.208 RESID 327 (R): CA 60.546 60.546 59.178 1.369 RESID 327 (R): CB 30.358 30.358 29.983 0.374 RESID 327 (R): H 8.752 8.752 8.343 0.409 RESID 328 (E): N 119.292 119.292 117.380 1.912 RESID 328 (E): HA 4.045 4.045 4.124 -0.079 RESID 328 (E): CA 59.383 59.383 58.776 0.607 RESID 328 (E): CB 29.376 29.376 29.197 0.179 RESID 328 (E): H 8.134 8.134 7.768 0.366 RESID 329 (S): N 114.822 114.822 113.990 0.832 RESID 329 (S): HA 4.153 4.153 4.472 -0.319 RESID 329 (S): CA 61.575 61.575 59.553 2.022 RESID 329 (S): CB 62.999 62.999 63.843 -0.843 RESID 329 (S): H 8.019 8.019 7.569 0.450 RESID 330 (L): N 124.262 124.262 124.008 0.254 RESID 330 (L): HA 4.088 4.088 4.002 0.086 RESID 330 (L): CA 58.055 58.055 57.977 0.078 RESID 330 (L): CB 41.531 41.531 41.952 -0.421 RESID 330 (L): H 8.065 8.065 8.517 -0.452 RESID 331 (K): N 119.787 119.787 118.087 1.700 RESID 331 (K): HA 3.777 3.777 3.917 -0.140 RESID 331 (K): CA 60.542 60.542 59.539 1.003 RESID 331 (K): CB 32.460 32.460 31.631 0.829 RESID 331 (K): H 8.301 8.301 7.899 0.402 RESID 332 (K): N 118.371 118.371 119.413 -1.042 RESID 332 (K): HA 4.051 4.051 4.121 -0.070 RESID 332 (K): CA 59.287 59.287 58.145 1.142 RESID 332 (K): CB 32.330 32.330 31.923 0.407 RESID 332 (K): H 7.949 7.949 7.609 0.340 RESID 333 (R): N 121.162 121.162 120.266 0.896 RESID 333 (R): HA 3.996 3.996 4.066 -0.070 RESID 333 (R): CA 59.384 59.384 59.030 0.354 RESID 333 (R): CB 30.267 30.267 30.188 0.079 RESID 333 (R): H 7.861 7.861 7.815 0.046 RESID 334 (L): N 119.003 119.003 120.609 -1.606 RESID 334 (L): HA 3.809 3.809 3.987 -0.178 RESID 334 (L): CA 57.483 57.483 57.861 -0.378 RESID 334 (L): CB 40.927 40.927 42.005 -1.077 RESID 334 (L): H 8.147 8.147 8.502 -0.355 RESID 335 (E): N 120.234 120.234 117.903 2.331 RESID 335 (E): HA 4.012 4.012 3.943 0.069 RESID 335 (E): CA 59.212 59.212 59.102 0.110 RESID 335 (E): CB 29.659 29.659 29.461 0.198 RESID 335 (E): H 7.987 7.987 7.974 0.013 RESID 336 (K): N 118.859 118.859 116.081 2.778 RESID 336 (K): HA 4.222 4.222 4.322 -0.100 RESID 336 (K): CA 57.780 57.780 55.013 2.768 RESID 336 (K): CB 32.314 32.314 32.178 0.136 RESID 336 (K): H 7.516 7.516 7.418 0.098 RESID 337 (L): N 120.668 120.668 120.435 0.233 RESID 337 (L): HA 4.112 4.112 3.957 0.155 RESID 337 (L): CA 56.784 56.784 57.189 -0.405 RESID 337 (L): CB 41.913 41.913 42.014 -0.101 RESID 337 (L): H 7.502 7.502 7.712 -0.210 RESID 338 (E): N 118.940 118.940 116.697 2.243 RESID 338 (E): HA 4.324 4.324 4.434 -0.110 RESID 338 (E): CA 56.672 56.672 55.282 1.390 RESID 338 (E): CB 30.780 30.780 32.446 -1.666 RESID 338 (E): H 7.670 7.670 7.806 -0.136 RESID 339 (D): N 122.178 122.178 125.011 -2.833 RESID 339 (D): HA 4.626 4.626 4.499 0.127 RESID 339 (D): CA 54.801 54.801 55.336 -0.535 RESID 339 (D): CB 41.251 41.251 40.750 0.501 RESID 339 (D): H 8.042 8.042 8.488 -0.446 RESID 340 (K): N 122.889 122.889 125.695 -2.806 RESID 340 (K): HA 4.371 4.371 4.579 -0.208 RESID 340 (K): CA 56.560 56.560 55.211 1.349 RESID 340 (K): CB 32.807 32.807 35.025 -2.218 RESID 340 (K): H 8.309 8.309 8.527 -0.218 RESID 341 (G): N 110.423 110.423 109.916 0.507 RESID 341 (G): CA 45.586 45.586 44.992 0.594 RESID 341 (G): H 8.452 8.452 8.376 0.076 RESID 342 (G): N 109.655 109.655 107.720 1.935 RESID 342 (G): CA 45.463 45.463 44.750 0.713 RESID 342 (G): H 8.305 8.305 8.924 -0.619 RESID 343 (N): N 119.720 119.720 118.829 0.891 RESID 343 (N): CA 53.210 53.210 52.616 0.594 RESID 343 (N): CB 39.578 39.578 40.176 -0.598 RESID 343 (N): H 8.364 8.364 8.661 -0.297 N HA C CA CB H RESID 233 (V): 0.238 -1.042 ----- 0.890 -1.379 -1.657 RESID 234 (F): 1.311 -0.948 ----- 0.424 -1.527 -0.391 RESID 235 (G): 2.171 ----- ----- 0.978 ----- -0.944 RESID 236 (E): 2.003 -0.655 ----- 0.929 -2.504 -0.459 RESID 237 (R): 2.402 ----- ----- ----- ----- -0.056 RESID 238 (P): ----- ----- ----- 0.333 0.046 ----- RESID 239 (I): -1.972 -0.036 ----- 0.116 -0.471 -0.207 RESID 240 (A): -3.431 ----- ----- 0.551 1.963 -0.161 RESID 241 (N): -0.295 ----- ----- -1.041 0.519 0.146 RESID 242 (T): 0.929 -0.360 ----- 0.055 -1.735 0.271 RESID 243 (E): -0.540 -0.269 ----- -0.088 -0.644 -0.332 RESID 244 (Y): 3.659 -0.528 ----- -0.342 -1.311 0.210 RESID 245 (S): -0.130 0.164 ----- 0.575 -0.079 0.729 RESID 246 (G): 1.680 ----- ----- 0.163 ----- -0.046 RESID 247 (D): -0.136 -0.336 ----- -0.058 0.585 -0.260 RESID 248 (Y): -3.080 0.183 ----- -2.036 -0.152 -0.055 RESID 249 (A): 7.834 -0.079 ----- 1.034 -1.653 0.220 RESID 250 (Q): 1.503 -0.793 ----- 1.077 -2.861 -0.316 RESID 251 (R): 0.151 -0.343 ----- ----- ----- -1.278 RESID 252 (D): ----- 0.305 ----- -0.772 1.590 ----- RESID 253 (D): 4.621 0.107 ----- -0.869 0.501 -0.189 RESID 254 (A): 2.321 0.092 ----- -0.624 0.780 -0.132 RESID 255 (K): 1.888 0.058 ----- -1.047 0.380 0.256 RESID 256 (D): 1.331 -0.151 ----- 0.875 ----- 0.435 RESID 257 (L): -0.160 -0.241 ----- 0.092 0.080 0.730 RESID 258 (S): -0.746 0.110 ----- -0.982 0.640 -0.275 RESID 259 (A): -2.325 -0.016 ----- 0.230 -0.942 -0.378 RESID 260 (K): -0.574 0.356 ----- -0.947 0.297 0.062 RESID 261 (I): -3.413 -0.044 ----- 0.332 0.352 0.134 RESID 262 (E): 4.409 0.092 ----- 1.049 0.378 0.532 RESID 263 (S): 1.115 -0.016 ----- 0.516 0.749 0.158 RESID 264 (M): 1.360 -0.488 ----- ----- ----- 0.217 RESID 265 (N): -1.116 0.020 ----- 0.215 -0.179 -0.106 RESID 266 (L): 0.963 0.012 ----- -0.918 1.381 0.553 RESID 267 (S): 4.226 -0.147 ----- 1.117 -1.451 1.457 RESID 268 (A): -3.772 0.002 ----- 1.455 -0.927 -0.251 RESID 269 (R): -1.519 0.116 ----- -0.147 -0.065 0.707 RESID 270 (C): 3.739 -0.049 ----- -0.927 -0.607 -0.123 RESID 271 (F): -1.066 -0.346 ----- 1.083 0.128 1.202 RESID 272 (N): -1.619 -0.241 ----- -0.256 -0.108 0.091 RESID 273 (C): -2.740 0.166 ----- -0.966 -1.242 -0.557 RESID 274 (L): -0.883 0.189 ----- -1.036 0.297 -0.731 RESID 275 (D): 3.588 -0.029 ----- 0.244 2.450 0.524 RESID 276 (K): -0.427 -0.160 ----- 0.624 -0.375 0.392 RESID 277 (I): -1.757 0.427 ----- -1.205 -0.104 -0.370 RESID 278 (G): 2.040 ----- ----- 1.031 ----- 0.161 RESID 279 (I): 0.450 -0.114 ----- -1.523 -0.867 -0.514 RESID 280 (K): 1.944 0.065 ----- 1.054 -5.238 0.291 RESID 281 (Y): 4.552 0.421 ----- -0.312 1.203 1.352 RESID 282 (V): 1.710 -0.326 ----- -0.010 0.561 0.134 RESID 283 (G): -3.488 ----- ----- 0.491 ----- 0.461 RESID 284 (E): -4.044 -0.337 ----- 1.185 1.458 0.085 RESID 285 (L): -4.313 0.158 ----- -0.779 0.589 -0.671 RESID 286 (V): -1.161 0.076 ----- -2.886 -0.084 -1.498 RESID 287 (L): -1.083 -0.191 ----- 0.580 1.540 -1.210 RESID 288 (M): 0.398 -0.054 ----- 1.348 3.752 -0.137 RESID 289 (S): -0.551 0.421 ----- -2.416 1.536 0.829 RESID 290 (E): -1.500 -0.020 ----- 0.237 0.123 0.659 RESID 291 (E): -0.754 -0.191 ----- 0.569 0.187 -0.327 RESID 292 (E): 1.958 -0.193 ----- 0.528 0.420 -0.004 RESID 293 (L): 0.389 0.008 ----- 0.547 0.287 -0.091 RESID 294 (K): -0.556 -0.049 ----- 1.809 1.255 -0.353 RESID 295 (G): -0.568 ----- ----- 0.399 ----- -0.207 RESID 296 (V): 5.239 -0.291 ----- 1.747 -0.023 -0.096 RESID 297 (K): 7.831 -0.448 ----- 1.434 -0.017 -0.298 RESID 298 (N): -0.499 -0.501 ----- 2.017 -1.994 0.760 RESID 299 (M): 1.564 0.291 ----- 0.238 -0.652 -0.159 RESID 300 (G): 11.402 ----- ----- ----- ----- 0.261 RESID 301 (K): ----- 0.002 ----- 1.202 0.465 ----- RESID 302 (K): -1.111 0.149 ----- 0.564 0.567 -0.127 RESID 303 (S): 2.590 0.212 ----- -3.013 0.991 -0.340 RESID 304 (Y): 1.470 -0.169 ----- 1.236 -0.559 -0.191 RESID 305 (D): 0.961 -0.060 ----- -0.589 -0.761 0.445 RESID 306 (E): 2.836 0.005 ----- 0.776 0.482 -0.309 RESID 307 (I): -0.856 0.059 ----- -0.718 0.679 -0.338 RESID 308 (A): 3.131 0.517 ----- 0.504 -0.656 0.745 RESID 309 (E): 1.817 0.101 ----- -0.014 -0.140 -0.255 RESID 310 (K): 1.072 0.085 ----- 0.489 0.017 -0.343 RESID 311 (L): -0.115 -0.100 ----- 0.859 -1.411 0.410 RESID 312 (N): 0.378 -0.422 ----- 1.743 0.457 -0.428 RESID 313 (D): 2.118 -0.096 ----- 1.016 -0.144 -0.074 RESID 314 (L): 0.301 0.191 ----- -0.812 1.498 0.189 RESID 315 (G): 2.596 ----- ----- -0.806 ----- -0.197 RESID 316 (Y): -4.558 -0.771 ----- 1.569 0.416 -0.045 RESID 317 (P): ----- 0.105 ----- 0.325 -0.680 ----- RESID 318 (V): -1.389 0.909 ----- 0.961 -0.278 1.016 RESID 319 (G): 0.423 ----- ----- -0.039 ----- 0.539 RESID 320 (T): 2.634 -0.144 ----- 0.861 0.405 0.313 RESID 321 (E): 4.047 -0.086 ----- -0.219 1.051 0.047 RESID 322 (L): 9.137 0.319 ----- -2.265 2.377 0.350 RESID 323 (S): 7.486 0.099 ----- -0.075 -0.979 1.320 RESID 324 (P): ----- -0.342 ----- 3.511 -0.292 ----- RESID 325 (E): -2.599 0.139 ----- 1.070 0.590 0.046 RESID 326 (Q): 3.638 0.034 ----- 1.220 1.540 -0.239 RESID 327 (R): 0.721 -0.208 ----- 1.369 0.374 0.409 RESID 328 (E): 1.912 -0.079 ----- 0.607 0.179 0.366 RESID 329 (S): 0.832 -0.319 ----- 2.022 -0.843 0.450 RESID 330 (L): 0.254 0.086 ----- 0.078 -0.421 -0.452 RESID 331 (K): 1.700 -0.140 ----- 1.003 0.829 0.402 RESID 332 (K): -1.042 -0.070 ----- 1.142 0.407 0.340 RESID 333 (R): 0.896 -0.070 ----- 0.354 0.079 0.046 RESID 334 (L): -1.606 -0.178 ----- -0.378 -1.077 -0.355 RESID 335 (E): 2.331 0.069 ----- 0.110 0.198 0.013 RESID 336 (K): 2.778 -0.100 ----- 2.768 0.136 0.098 RESID 337 (L): 0.233 0.155 ----- -0.405 -0.101 -0.210 RESID 338 (E): 2.243 -0.110 ----- 1.390 -1.666 -0.136 RESID 339 (D): -2.833 0.127 ----- -0.535 0.501 -0.446 RESID 340 (K): -2.806 -0.208 ----- 1.349 -2.218 -0.218 RESID 341 (G): 0.507 ----- ----- 0.594 ----- 0.076 RESID 342 (G): 1.935 ----- ----- 0.713 ----- -0.619 RESID 343 (N): 0.891 ----- ----- 0.594 -0.598 -0.297 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 107 Average Difference: -0.801 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 115 Average Difference: 0.062 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 108 Average Difference: -0.283 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 97 Average Difference: 0.018 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 107 Average Difference: -0.001 +/- 0.540 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 111.178 -1.121 RESID 232 (G): CA 45.411 45.411 44.644 0.767 RESID 232 (G): H 8.313 8.313 8.875 -0.562 RESID 233 (V): N 120.049 120.049 117.927 2.122 RESID 233 (V): HA 4.029 4.029 5.088 -1.059 RESID 233 (V): CA 62.498 62.498 60.658 1.840 RESID 233 (V): CB 32.687 32.687 34.179 -1.492 RESID 233 (V): H 7.866 7.866 9.210 -1.344 RESID 234 (F): N 124.212 124.212 119.748 4.464 RESID 234 (F): HA 4.617 4.617 4.946 -0.329 RESID 234 (F): CA 57.999 57.999 57.056 0.943 RESID 234 (F): CB 39.537 39.537 40.442 -0.905 RESID 234 (F): H 8.342 8.342 8.025 0.317 RESID 235 (G): N 111.312 111.312 108.826 2.486 RESID 235 (G): CA 45.343 45.343 45.277 0.066 RESID 235 (G): H 8.189 8.189 8.633 -0.444 RESID 236 (E): N 121.464 121.464 120.318 1.146 RESID 236 (E): HA 4.284 4.284 4.846 -0.562 RESID 236 (E): CA 56.450 56.450 56.271 0.179 RESID 236 (E): CB 30.569 30.569 31.265 -0.696 RESID 236 (E): H 8.222 8.222 8.277 -0.055 RESID 237 (R): N 124.006 124.006 123.216 0.790 RESID 237 (R): H 8.323 8.323 8.669 -0.346 RESID 238 (P): CA 63.221 63.221 62.673 0.548 RESID 238 (P): CB 32.087 32.087 32.433 -0.346 RESID 239 (I): N 122.235 122.235 115.410 6.825 RESID 239 (I): HA 4.101 4.101 5.006 -0.905 RESID 239 (I): CA 61.230 61.230 60.084 1.145 RESID 239 (I): CB 38.860 38.860 40.571 -1.711 RESID 239 (I): H 8.177 8.177 8.574 -0.397 RESID 240 (A): N 128.772 128.772 125.667 3.105 RESID 240 (A): CA 52.460 52.460 51.392 1.068 RESID 240 (A): CB 19.531 19.531 21.318 -1.787 RESID 240 (A): H 8.328 8.328 8.979 -0.651 RESID 241 (N): N 119.442 119.442 118.800 0.642 RESID 241 (N): CA 53.467 53.467 52.797 0.670 RESID 241 (N): CB 39.348 39.348 40.319 -0.971 RESID 241 (N): H 8.422 8.422 8.526 -0.104 RESID 242 (T): N 114.938 114.938 115.154 -0.216 RESID 242 (T): HA 4.307 4.307 4.708 -0.401 RESID 242 (T): CA 62.174 62.174 61.851 0.323 RESID 242 (T): CB 69.932 69.932 70.825 -0.893 RESID 242 (T): H 8.082 8.082 8.314 -0.232 RESID 243 (E): N 123.680 123.680 122.468 1.212 RESID 243 (E): HA 4.258 4.258 4.602 -0.344 RESID 243 (E): CA 56.781 56.781 55.304 1.477 RESID 243 (E): CB 30.249 30.249 31.923 -1.674 RESID 243 (E): H 8.371 8.371 8.568 -0.197 RESID 244 (Y): N 122.144 122.144 118.492 3.652 RESID 244 (Y): HA 4.244 4.244 4.482 -0.238 RESID 244 (Y): CA 57.966 57.966 58.145 -0.179 RESID 244 (Y): CB 38.905 38.905 37.969 0.935 RESID 244 (Y): H 8.167 8.167 7.996 0.171 RESID 245 (S): N 119.209 119.209 115.766 3.443 RESID 245 (S): HA 4.421 4.421 4.306 0.115 RESID 245 (S): CA 58.339 58.339 57.733 0.606 RESID 245 (S): CB 64.151 64.151 64.180 -0.029 RESID 245 (S): H 8.212 8.212 7.318 0.894 RESID 246 (G): N 111.084 111.084 108.295 2.789 RESID 246 (G): CA 45.462 45.462 44.848 0.614 RESID 246 (G): H 7.773 7.773 9.106 -1.333 RESID 247 (D): N 121.192 121.192 118.176 3.016 RESID 247 (D): HA 4.572 4.572 4.113 0.459 RESID 247 (D): CA 54.485 54.485 53.198 1.287 RESID 247 (D): CB 41.262 41.262 41.578 -0.316 RESID 247 (D): H 8.164 8.164 8.069 0.095 RESID 248 (Y): N 121.775 121.775 116.677 5.098 RESID 248 (Y): HA 4.457 4.457 4.736 -0.279 RESID 248 (Y): CA 58.297 58.297 56.656 1.641 RESID 248 (Y): CB 38.680 38.680 38.605 0.075 RESID 248 (Y): H 8.089 8.089 8.413 -0.324 RESID 249 (A): N 125.380 125.380 121.322 4.058 RESID 249 (A): HA 4.533 4.533 3.876 0.657 RESID 249 (A): CA 52.742 52.742 52.478 0.264 RESID 249 (A): CB 19.157 19.157 17.138 2.019 RESID 249 (A): H 8.070 8.070 8.120 -0.050 RESID 250 (Q): N 119.783 119.783 117.617 2.166 RESID 250 (Q): HA 4.212 4.212 4.082 0.130 RESID 250 (Q): CA 56.009 56.009 57.274 -1.265 RESID 250 (Q): CB 29.327 29.327 27.102 2.225 RESID 250 (Q): H 8.104 8.104 8.298 -0.194 RESID 251 (R): N 123.242 123.242 125.015 -1.773 RESID 251 (R): HA 4.286 4.286 4.471 -0.185 RESID 251 (R): H 8.201 8.201 8.341 -0.140 RESID 252 (D): HA 4.639 4.639 4.616 0.023 RESID 252 (D): CA 54.426 54.426 54.323 0.103 RESID 252 (D): CB 41.970 41.970 41.124 0.846 RESID 253 (D): N 122.466 122.466 121.025 1.441 RESID 253 (D): HA 4.550 4.550 4.349 0.201 RESID 253 (D): CA 54.992 54.992 56.241 -1.249 RESID 253 (D): CB 41.071 41.071 39.712 1.359 RESID 253 (D): H 8.357 8.357 8.556 -0.199 RESID 254 (A): N 123.795 123.795 121.661 2.134 RESID 254 (A): HA 4.255 4.255 4.192 0.063 RESID 254 (A): CA 53.297 53.297 53.782 -0.485 RESID 254 (A): CB 18.729 18.729 18.367 0.362 RESID 254 (A): H 8.163 8.163 8.346 -0.183 RESID 255 (K): N 120.633 120.633 118.158 2.475 RESID 255 (K): HA 4.162 4.162 4.057 0.105 RESID 255 (K): CA 57.764 57.764 58.979 -1.215 RESID 255 (K): CB 32.685 32.685 32.016 0.669 RESID 255 (K): H 8.066 8.066 7.925 0.141 RESID 256 (D): N 120.534 120.534 120.055 0.479 RESID 256 (D): HA 4.534 4.534 4.714 -0.180 RESID 256 (D): CA 55.790 55.790 55.146 0.644 RESID 256 (D): H 8.256 8.256 7.672 0.584 RESID 257 (L): N 119.499 119.499 119.707 -0.208 RESID 257 (L): HA 4.031 4.031 4.231 -0.201 RESID 257 (L): CA 56.320 56.320 56.295 0.024 RESID 257 (L): CB 41.589 41.589 41.361 0.228 RESID 257 (L): H 8.090 8.090 7.405 0.685 RESID 258 (S): N 113.507 113.507 114.354 -0.847 RESID 258 (S): HA 4.237 4.237 4.161 0.076 RESID 258 (S): CA 57.679 57.679 58.711 -1.032 RESID 258 (S): CB 63.566 63.566 62.991 0.575 RESID 258 (S): H 7.917 7.917 7.969 -0.052 RESID 259 (A): N 123.418 123.418 125.732 -2.314 RESID 259 (A): HA 4.345 4.345 4.305 0.040 RESID 259 (A): CA 52.098 52.098 51.864 0.235 RESID 259 (A): CB 19.396 19.396 20.187 -0.791 RESID 259 (A): H 7.027 7.027 7.506 -0.479 RESID 260 (K): N 121.080 121.080 123.050 -1.970 RESID 260 (K): HA 4.910 4.910 4.584 0.326 RESID 260 (K): CA 56.080 56.080 56.737 -0.657 RESID 260 (K): CB 33.089 33.089 33.210 -0.121 RESID 260 (K): H 8.842 8.842 8.769 0.073 RESID 261 (I): N 120.615 120.615 124.875 -4.260 RESID 261 (I): HA 3.832 3.832 3.931 -0.099 RESID 261 (I): CA 65.344 65.344 64.686 0.658 RESID 261 (I): CB 38.132 38.132 37.910 0.222 RESID 261 (I): H 8.526 8.526 8.357 0.169 RESID 262 (E): N 124.074 124.074 117.662 6.412 RESID 262 (E): HA 3.987 3.987 3.930 0.057 RESID 262 (E): CA 59.694 59.694 57.553 2.141 RESID 262 (E): CB 29.039 29.039 28.633 0.406 RESID 262 (E): H 9.534 9.534 8.758 0.776 RESID 263 (S): N 115.833 115.833 113.153 2.680 RESID 263 (S): HA 4.349 4.349 4.405 -0.056 RESID 263 (S): CA 60.178 60.178 58.551 1.627 RESID 263 (S): CB 64.041 64.041 63.745 0.296 RESID 263 (S): H 7.929 7.929 7.556 0.373 RESID 264 (M): N 120.055 120.055 120.169 -0.114 RESID 264 (M): HA 4.238 4.238 4.638 -0.400 RESID 264 (M): H 7.651 7.651 7.429 0.222 RESID 265 (N): N 116.108 116.108 122.967 -6.859 RESID 265 (N): HA 4.361 4.361 4.664 -0.303 RESID 265 (N): CA 54.272 54.272 53.676 0.596 RESID 265 (N): CB 37.620 37.620 36.823 0.797 RESID 265 (N): H 7.876 7.876 8.651 -0.775 RESID 266 (L): N 119.318 119.318 120.048 -0.730 RESID 266 (L): HA 4.399 4.399 4.613 -0.214 RESID 266 (L): CA 54.266 54.266 53.261 1.005 RESID 266 (L): CB 43.892 43.892 44.523 -0.631 RESID 266 (L): H 8.625 8.625 7.847 0.778 RESID 267 (S): N 120.886 120.886 116.022 4.864 RESID 267 (S): HA 4.206 4.206 4.434 -0.228 RESID 267 (S): CA 58.963 58.963 57.519 1.444 RESID 267 (S): CB 63.245 63.245 65.019 -1.774 RESID 267 (S): H 10.436 10.436 9.086 1.350 RESID 268 (A): N 125.713 125.713 129.663 -3.950 RESID 268 (A): HA 4.174 4.174 4.202 -0.028 RESID 268 (A): CA 56.075 56.075 54.391 1.684 RESID 268 (A): CB 17.940 17.940 18.847 -0.907 RESID 268 (A): H 8.709 8.709 8.964 -0.255 RESID 269 (R): N 116.701 116.701 118.188 -1.487 RESID 269 (R): HA 4.103 4.103 4.123 -0.020 RESID 269 (R): CA 59.536 59.536 57.858 1.678 RESID 269 (R): CB 29.883 29.883 29.240 0.643 RESID 269 (R): H 8.452 8.452 7.907 0.545 RESID 270 (C): N 121.875 121.875 119.334 2.541 RESID 270 (C): HA 4.026 4.026 4.082 -0.056 RESID 270 (C): CA 62.503 62.503 62.910 -0.407 RESID 270 (C): CB 26.925 26.925 27.329 -0.404 RESID 270 (C): H 7.600 7.600 7.655 -0.055 RESID 271 (F): N 118.907 118.907 120.069 -1.162 RESID 271 (F): HA 3.780 3.780 4.138 -0.358 RESID 271 (F): CA 62.526 62.526 61.212 1.314 RESID 271 (F): CB 39.345 39.345 39.240 0.105 RESID 271 (F): H 8.982 8.982 7.725 1.257 RESID 272 (N): N 116.571 116.571 117.724 -1.153 RESID 272 (N): HA 4.214 4.214 4.451 -0.237 RESID 272 (N): CA 56.645 56.645 56.596 0.049 RESID 272 (N): CB 38.451 38.451 38.513 -0.062 RESID 272 (N): H 8.791 8.791 8.713 0.078 RESID 273 (C): N 117.576 117.576 120.223 -2.647 RESID 273 (C): HA 4.189 4.189 4.080 0.109 RESID 273 (C): CA 62.465 62.465 63.022 -0.557 RESID 273 (C): CB 26.474 26.474 27.779 -1.305 RESID 273 (C): H 7.483 7.483 7.665 -0.182 RESID 274 (L): N 118.779 118.779 120.481 -1.702 RESID 274 (L): HA 3.983 3.983 3.798 0.185 RESID 274 (L): CA 56.598 56.598 57.653 -1.055 RESID 274 (L): CB 41.839 41.839 41.471 0.368 RESID 274 (L): H 7.122 7.122 7.608 -0.486 RESID 275 (D): N 121.170 121.170 117.790 3.380 RESID 275 (D): HA 4.084 4.084 4.081 0.003 RESID 275 (D): CA 57.349 57.349 57.031 0.318 RESID 275 (D): CB 43.084 43.084 40.514 2.571 RESID 275 (D): H 8.736 8.736 8.165 0.571 RESID 276 (K): N 117.184 117.184 118.861 -1.677 RESID 276 (K): HA 4.042 4.042 4.111 -0.069 RESID 276 (K): CA 58.516 58.516 58.375 0.141 RESID 276 (K): CB 32.087 32.087 32.760 -0.673 RESID 276 (K): H 7.873 7.873 7.376 0.497 RESID 277 (I): N 111.434 111.434 113.045 -1.611 RESID 277 (I): HA 4.553 4.553 4.182 0.371 RESID 277 (I): CA 61.255 61.255 62.128 -0.873 RESID 277 (I): CB 37.994 37.994 38.438 -0.444 RESID 277 (I): H 6.951 6.951 7.534 -0.583 RESID 278 (G): N 110.193 110.193 108.276 1.917 RESID 278 (G): CA 45.897 45.897 44.788 1.109 RESID 278 (G): H 7.704 7.704 7.510 0.194 RESID 279 (I): N 122.450 122.450 123.011 -0.561 RESID 279 (I): HA 3.902 3.902 3.815 0.087 RESID 279 (I): CA 61.185 61.185 62.359 -1.174 RESID 279 (I): CB 36.251 36.251 36.975 -0.724 RESID 279 (I): H 7.428 7.428 7.919 -0.491 RESID 280 (K): N 127.058 127.058 123.242 3.816 RESID 280 (K): HA 4.335 4.335 4.151 0.184 RESID 280 (K): CA 57.172 57.172 56.252 0.920 RESID 280 (K): CB 28.810 28.810 33.204 -4.394 RESID 280 (K): H 9.492 9.492 7.701 1.791 RESID 281 (Y): N 121.504 121.504 114.595 6.909 RESID 281 (Y): HA 5.385 5.385 5.045 0.340 RESID 281 (Y): CA 56.978 56.978 56.492 0.486 RESID 281 (Y): CB 42.226 42.226 41.100 1.126 RESID 281 (Y): H 9.048 9.048 7.278 1.770 RESID 282 (V): N 124.328 124.328 122.555 1.773 RESID 282 (V): HA 3.396 3.396 3.716 -0.320 RESID 282 (V): CA 67.157 67.157 67.083 0.074 RESID 282 (V): CB 32.199 32.199 31.551 0.648 RESID 282 (V): H 9.168 9.168 9.016 0.152 RESID 283 (G): N 104.049 104.049 107.852 -3.803 RESID 283 (G): CA 48.390 48.390 47.786 0.604 RESID 283 (G): H 8.949 8.949 8.580 0.369 RESID 284 (E): N 117.609 117.609 121.720 -4.111 RESID 284 (E): HA 3.900 3.900 4.147 -0.247 RESID 284 (E): CA 59.978 59.978 59.119 0.859 RESID 284 (E): CB 30.941 30.941 29.114 1.827 RESID 284 (E): H 7.669 7.669 8.209 -0.540 RESID 285 (L): N 116.945 116.945 120.927 -3.982 RESID 285 (L): HA 4.203 4.203 4.033 0.170 RESID 285 (L): CA 57.098 57.098 57.977 -0.879 RESID 285 (L): CB 42.620 42.620 42.145 0.475 RESID 285 (L): H 7.433 7.433 8.069 -0.636 RESID 286 (V): N 118.498 118.498 118.842 -0.344 RESID 286 (V): HA 3.895 3.895 3.742 0.153 RESID 286 (V): CA 64.261 64.261 66.755 -2.494 RESID 286 (V): CB 31.886 31.886 32.203 -0.317 RESID 286 (V): H 6.921 6.921 8.266 -1.345 RESID 287 (L): N 116.687 116.687 119.539 -2.852 RESID 287 (L): HA 4.062 4.062 4.172 -0.110 RESID 287 (L): CA 55.996 55.996 56.562 -0.566 RESID 287 (L): CB 43.645 43.645 42.182 1.462 RESID 287 (L): H 6.993 6.993 8.230 -1.237 RESID 288 (M): N 120.843 120.843 120.259 0.584 RESID 288 (M): HA 4.402 4.402 4.305 0.097 RESID 288 (M): CA 56.789 56.789 54.983 1.806 RESID 288 (M): CB 34.830 34.830 31.105 3.724 RESID 288 (M): H 7.253 7.253 7.750 -0.497 RESID 289 (S): N 118.474 118.474 118.598 -0.124 RESID 289 (S): HA 4.614 4.614 4.317 0.297 RESID 289 (S): CA 56.946 56.946 58.639 -1.693 RESID 289 (S): CB 65.642 65.642 64.460 1.182 RESID 289 (S): H 8.786 8.786 8.113 0.673 RESID 290 (E): N 122.996 122.996 124.198 -1.202 RESID 290 (E): HA 3.958 3.958 4.045 -0.087 RESID 290 (E): CA 60.482 60.482 60.289 0.193 RESID 290 (E): CB 30.011 30.011 29.689 0.322 RESID 290 (E): H 9.033 9.033 9.339 -0.306 RESID 291 (E): N 117.079 117.079 117.551 -0.472 RESID 291 (E): HA 3.863 3.863 4.106 -0.243 RESID 291 (E): CA 59.707 59.707 59.320 0.387 RESID 291 (E): CB 29.375 29.375 29.038 0.337 RESID 291 (E): H 8.461 8.461 8.813 -0.352 RESID 292 (E): N 121.622 121.622 119.064 2.558 RESID 292 (E): HA 3.926 3.926 4.112 -0.186 RESID 292 (E): CA 59.165 59.165 58.553 0.612 RESID 292 (E): CB 30.127 30.127 29.422 0.705 RESID 292 (E): H 7.828 7.828 7.801 0.027 RESID 293 (L): N 122.422 122.422 121.952 0.470 RESID 293 (L): HA 4.163 4.163 4.122 0.041 RESID 293 (L): CA 58.416 58.416 57.922 0.494 RESID 293 (L): CB 42.603 42.603 42.176 0.427 RESID 293 (L): H 8.384 8.384 8.605 -0.221 RESID 294 (K): N 115.705 115.705 116.290 -0.585 RESID 294 (K): HA 3.818 3.818 4.022 -0.204 RESID 294 (K): CA 59.223 59.223 57.421 1.802 RESID 294 (K): CB 32.977 32.977 31.675 1.302 RESID 294 (K): H 8.196 8.196 8.317 -0.121 RESID 295 (G): N 105.521 105.521 106.353 -0.832 RESID 295 (G): CA 44.915 44.915 44.645 0.270 RESID 295 (G): H 7.477 7.477 7.735 -0.258 RESID 296 (V): N 124.484 124.484 119.071 5.413 RESID 296 (V): HA 3.688 3.688 3.980 -0.292 RESID 296 (V): CA 64.080 64.080 62.282 1.798 RESID 296 (V): CB 32.188 32.188 32.252 -0.064 RESID 296 (V): H 7.086 7.086 7.188 -0.102 RESID 297 (K): N 130.868 130.868 124.735 6.133 RESID 297 (K): HA 3.925 3.925 4.305 -0.380 RESID 297 (K): CA 58.613 58.613 57.772 0.841 RESID 297 (K): CB 32.168 32.168 32.715 -0.547 RESID 297 (K): H 8.373 8.373 8.699 -0.326 RESID 298 (N): N 117.231 117.231 117.386 -0.155 RESID 298 (N): HA 4.310 4.310 4.805 -0.495 RESID 298 (N): CA 55.135 55.135 53.053 2.082 RESID 298 (N): CB 36.738 36.738 38.175 -1.437 RESID 298 (N): H 8.862 8.862 8.086 0.776 RESID 299 (M): N 122.013 122.013 120.617 1.396 RESID 299 (M): HA 4.637 4.637 4.243 0.394 RESID 299 (M): CA 56.056 56.056 56.100 -0.044 RESID 299 (M): CB 32.369 32.369 33.042 -0.673 RESID 299 (M): H 7.892 7.892 8.206 -0.314 RESID 300 (G): N 115.564 115.564 103.322 12.242 RESID 300 (G): H 8.060 8.060 7.784 0.276 RESID 301 (K): HA 4.080 4.080 4.112 -0.032 RESID 301 (K): CA 60.049 60.049 58.975 1.074 RESID 301 (K): CB 32.865 32.865 32.573 0.292 RESID 302 (K): N 117.891 117.891 119.981 -2.090 RESID 302 (K): HA 4.229 4.229 4.042 0.187 RESID 302 (K): CA 59.946 59.946 59.514 0.432 RESID 302 (K): CB 32.163 32.163 32.017 0.146 RESID 302 (K): H 8.411 8.411 8.440 -0.029 RESID 303 (S): N 118.292 118.292 115.122 3.170 RESID 303 (S): HA 4.470 4.470 4.175 0.295 RESID 303 (S): CA 58.676 58.676 61.963 -3.287 RESID 303 (S): CB 64.022 64.022 62.903 1.119 RESID 303 (S): H 7.862 7.862 8.295 -0.433 RESID 304 (Y): N 124.601 124.601 122.772 1.829 RESID 304 (Y): HA 3.993 3.993 4.201 -0.208 RESID 304 (Y): CA 62.840 62.840 61.600 1.240 RESID 304 (Y): CB 38.111 38.111 38.726 -0.615 RESID 304 (Y): H 8.317 8.317 7.799 0.518 RESID 305 (D): N 119.911 119.911 119.987 -0.076 RESID 305 (D): HA 4.208 4.208 4.274 -0.066 RESID 305 (D): CA 57.475 57.475 58.105 -0.630 RESID 305 (D): CB 40.059 40.059 40.689 -0.630 RESID 305 (D): H 8.735 8.735 8.493 0.242 RESID 306 (E): N 121.824 121.824 120.055 1.769 RESID 306 (E): HA 4.087 4.087 4.014 0.073 RESID 306 (E): CA 59.651 59.651 59.241 0.410 RESID 306 (E): CB 29.867 29.867 29.769 0.098 RESID 306 (E): H 7.685 7.685 8.048 -0.363 RESID 307 (I): N 121.131 121.131 120.898 0.233 RESID 307 (I): HA 3.573 3.573 3.565 0.008 RESID 307 (I): CA 64.250 64.250 65.445 -1.195 RESID 307 (I): CB 38.330 38.330 37.901 0.429 RESID 307 (I): H 7.913 7.913 8.345 -0.432 RESID 308 (A): N 123.780 123.780 120.539 3.241 RESID 308 (A): HA 4.275 4.275 3.752 0.523 RESID 308 (A): CA 55.502 55.502 55.119 0.383 RESID 308 (A): CB 17.311 17.311 17.966 -0.655 RESID 308 (A): H 8.841 8.841 8.052 0.789 RESID 309 (E): N 120.518 120.518 118.582 1.936 RESID 309 (E): HA 4.051 4.051 3.918 0.133 RESID 309 (E): CA 59.445 59.445 59.527 -0.082 RESID 309 (E): CB 29.561 29.561 29.709 -0.148 RESID 309 (E): H 8.063 8.063 8.309 -0.246 RESID 310 (K): N 120.455 120.455 118.264 2.191 RESID 310 (K): HA 4.171 4.171 4.201 -0.030 RESID 310 (K): CA 58.771 58.771 57.145 1.626 RESID 310 (K): CB 32.029 32.029 32.182 -0.153 RESID 310 (K): H 7.838 7.838 7.808 0.030 RESID 311 (L): N 120.772 120.772 121.660 -0.888 RESID 311 (L): HA 3.955 3.955 4.012 -0.057 RESID 311 (L): CA 58.484 58.484 57.693 0.791 RESID 311 (L): CB 39.768 39.768 41.177 -1.409 RESID 311 (L): H 8.711 8.711 8.282 0.429 RESID 312 (N): N 118.930 118.930 118.628 0.302 RESID 312 (N): HA 4.061 4.061 4.461 -0.400 RESID 312 (N): CA 57.788 57.788 56.001 1.787 RESID 312 (N): CB 39.052 39.052 38.241 0.811 RESID 312 (N): H 7.885 7.885 8.368 -0.483 RESID 313 (D): N 122.333 122.333 119.772 2.561 RESID 313 (D): HA 4.357 4.357 4.392 -0.035 RESID 313 (D): CA 57.478 57.478 56.321 1.157 RESID 313 (D): CB 40.747 40.747 40.850 -0.103 RESID 313 (D): H 8.239 8.239 7.854 0.385 RESID 314 (L): N 119.010 119.010 118.955 0.055 RESID 314 (L): HA 4.259 4.259 4.001 0.258 RESID 314 (L): CA 55.795 55.795 56.526 -0.731 RESID 314 (L): CB 43.881 43.881 42.659 1.222 RESID 314 (L): H 7.614 7.614 7.477 0.137 RESID 315 (G): N 104.954 104.954 102.429 2.525 RESID 315 (G): CA 44.069 44.069 44.661 -0.592 RESID 315 (G): H 7.692 7.692 7.660 0.032 RESID 316 (Y): N 119.450 119.450 122.163 -2.713 RESID 316 (Y): HA 4.719 4.719 5.026 -0.307 RESID 316 (Y): CA 55.137 55.137 54.351 0.786 RESID 316 (Y): CB 40.190 40.190 40.605 -0.415 RESID 316 (Y): H 7.928 7.928 7.731 0.197 RESID 317 (P): HA 4.320 4.320 4.291 0.029 RESID 317 (P): CA 62.821 62.821 62.410 0.411 RESID 317 (P): CB 31.673 31.673 32.790 -1.117 RESID 318 (V): N 123.901 123.901 123.701 0.200 RESID 318 (V): HA 3.827 3.827 3.600 0.227 RESID 318 (V): CA 64.988 64.988 64.217 0.771 RESID 318 (V): CB 31.780 31.780 31.727 0.053 RESID 318 (V): H 9.153 9.153 8.262 0.891 RESID 319 (G): N 115.851 115.851 116.178 -0.327 RESID 319 (G): CA 45.032 45.032 45.054 -0.022 RESID 319 (G): H 9.247 9.247 8.801 0.446 RESID 320 (T): N 119.753 119.753 116.075 3.678 RESID 320 (T): HA 4.166 4.166 4.805 -0.639 RESID 320 (T): CA 64.537 64.537 61.232 3.305 RESID 320 (T): CB 69.713 69.713 69.908 -0.195 RESID 320 (T): H 8.026 8.026 7.679 0.347 RESID 321 (E): N 129.217 129.217 124.687 4.530 RESID 321 (E): HA 4.462 4.462 4.604 -0.142 RESID 321 (E): CA 55.825 55.825 56.128 -0.303 RESID 321 (E): CB 30.777 30.777 29.512 1.266 RESID 321 (E): H 8.775 8.775 8.751 0.024 RESID 322 (L): N 127.196 127.196 118.047 9.149 RESID 322 (L): HA 4.585 4.585 4.243 0.342 RESID 322 (L): CA 54.328 54.328 56.674 -2.346 RESID 322 (L): CB 43.890 43.890 41.347 2.543 RESID 322 (L): H 8.497 8.497 8.259 0.238 RESID 323 (S): N 121.633 121.633 111.501 10.132 RESID 323 (S): HA 4.738 4.738 4.697 0.041 RESID 323 (S): CA 56.957 56.957 57.164 -0.207 RESID 323 (S): CB 62.654 62.654 63.497 -0.843 RESID 323 (S): H 9.063 9.063 7.753 1.310 RESID 324 (P): HA 4.207 4.207 4.562 -0.355 RESID 324 (P): CA 66.415 66.415 62.954 3.461 RESID 324 (P): CB 31.582 31.582 30.770 0.812 RESID 325 (E): N 118.015 118.015 121.356 -3.341 RESID 325 (E): HA 4.104 4.104 3.939 0.165 RESID 325 (E): CA 60.257 60.257 59.542 0.715 RESID 325 (E): CB 29.004 29.004 28.964 0.040 RESID 325 (E): H 8.816 8.816 8.055 0.761 RESID 326 (Q): N 122.150 122.150 116.588 5.562 RESID 326 (Q): HA 4.087 4.087 4.138 -0.050 RESID 326 (Q): CA 58.867 58.867 57.716 1.151 RESID 326 (Q): CB 29.481 29.481 28.115 1.366 RESID 326 (Q): H 7.906 7.906 8.277 -0.371 RESID 327 (R): N 121.206 121.206 120.100 1.106 RESID 327 (R): HA 3.748 3.748 4.090 -0.342 RESID 327 (R): CA 60.546 60.546 58.941 1.605 RESID 327 (R): CB 30.358 30.358 29.515 0.843 RESID 327 (R): H 8.752 8.752 8.392 0.360 RESID 328 (E): N 119.292 119.292 118.869 0.423 RESID 328 (E): HA 4.045 4.045 4.118 -0.073 RESID 328 (E): CA 59.383 59.383 59.339 0.044 RESID 328 (E): CB 29.376 29.376 29.467 -0.091 RESID 328 (E): H 8.134 8.134 7.831 0.303 RESID 329 (S): N 114.822 114.822 115.175 -0.353 RESID 329 (S): HA 4.153 4.153 4.336 -0.183 RESID 329 (S): CA 61.575 61.575 60.468 1.107 RESID 329 (S): CB 62.999 62.999 63.606 -0.607 RESID 329 (S): H 8.019 8.019 7.552 0.467 RESID 330 (L): N 124.262 124.262 125.268 -1.006 RESID 330 (L): HA 4.088 4.088 3.993 0.095 RESID 330 (L): CA 58.055 58.055 58.342 -0.287 RESID 330 (L): CB 41.531 41.531 41.977 -0.446 RESID 330 (L): H 8.065 8.065 8.155 -0.090 RESID 331 (K): N 119.787 119.787 117.414 2.373 RESID 331 (K): HA 3.777 3.777 3.903 -0.126 RESID 331 (K): CA 60.542 60.542 59.598 0.944 RESID 331 (K): CB 32.460 32.460 31.735 0.725 RESID 331 (K): H 8.301 8.301 8.343 -0.042 RESID 332 (K): N 118.371 118.371 118.998 -0.627 RESID 332 (K): HA 4.051 4.051 4.097 -0.046 RESID 332 (K): CA 59.287 59.287 58.993 0.294 RESID 332 (K): CB 32.330 32.330 32.315 0.015 RESID 332 (K): H 7.949 7.949 7.755 0.194 RESID 333 (R): N 121.162 121.162 119.628 1.534 RESID 333 (R): HA 3.996 3.996 4.074 -0.078 RESID 333 (R): CA 59.384 59.384 58.847 0.537 RESID 333 (R): CB 30.267 30.267 30.362 -0.095 RESID 333 (R): H 7.861 7.861 7.742 0.119 RESID 334 (L): N 119.003 119.003 121.063 -2.060 RESID 334 (L): HA 3.809 3.809 4.000 -0.191 RESID 334 (L): CA 57.483 57.483 57.848 -0.365 RESID 334 (L): CB 40.927 40.927 42.097 -1.170 RESID 334 (L): H 8.147 8.147 8.468 -0.321 RESID 335 (E): N 120.234 120.234 116.705 3.529 RESID 335 (E): HA 4.012 4.012 4.017 -0.005 RESID 335 (E): CA 59.212 59.212 58.863 0.349 RESID 335 (E): CB 29.659 29.659 29.373 0.285 RESID 335 (E): H 7.987 7.987 8.105 -0.118 RESID 336 (K): N 118.859 118.859 116.245 2.614 RESID 336 (K): HA 4.222 4.222 4.452 -0.230 RESID 336 (K): CA 57.780 57.780 54.319 3.461 RESID 336 (K): CB 32.314 32.314 32.146 0.168 RESID 336 (K): H 7.516 7.516 7.455 0.061 RESID 337 (L): N 120.668 120.668 120.807 -0.139 RESID 337 (L): HA 4.112 4.112 3.948 0.164 RESID 337 (L): CA 56.784 56.784 57.271 -0.487 RESID 337 (L): CB 41.913 41.913 42.025 -0.112 RESID 337 (L): H 7.502 7.502 7.764 -0.262 RESID 338 (E): N 118.940 118.940 114.939 4.001 RESID 338 (E): HA 4.324 4.324 4.523 -0.199 RESID 338 (E): CA 56.672 56.672 55.220 1.452 RESID 338 (E): CB 30.780 30.780 31.587 -0.807 RESID 338 (E): H 7.670 7.670 7.876 -0.206 RESID 339 (D): N 122.178 122.178 121.263 0.915 RESID 339 (D): HA 4.626 4.626 4.581 0.045 RESID 339 (D): CA 54.801 54.801 55.375 -0.574 RESID 339 (D): CB 41.251 41.251 41.125 0.126 RESID 339 (D): H 8.042 8.042 8.707 -0.665 RESID 340 (K): N 122.889 122.889 118.512 4.377 RESID 340 (K): HA 4.371 4.371 4.582 -0.211 RESID 340 (K): CA 56.560 56.560 55.409 1.151 RESID 340 (K): CB 32.807 32.807 32.720 0.087 RESID 340 (K): H 8.309 8.309 7.730 0.579 RESID 341 (G): N 110.423 110.423 109.521 0.902 RESID 341 (G): CA 45.586 45.586 45.459 0.126 RESID 341 (G): H 8.452 8.452 8.096 0.356 RESID 342 (G): N 109.655 109.655 106.384 3.271 RESID 342 (G): CA 45.463 45.463 44.771 0.692 RESID 342 (G): H 8.305 8.305 7.466 0.839 RESID 343 (N): N 119.720 119.720 118.826 0.894 RESID 343 (N): CA 53.210 53.210 52.184 1.026 RESID 343 (N): CB 39.578 39.578 40.744 -1.166 RESID 343 (N): H 8.364 8.364 8.509 -0.145 N HA C CA CB H RESID 233 (V): 2.122 -1.059 ----- 1.840 -1.492 -1.344 RESID 234 (F): 4.464 -0.329 ----- 0.943 -0.905 0.317 RESID 235 (G): 2.486 ----- ----- 0.066 ----- -0.444 RESID 236 (E): 1.146 -0.562 ----- 0.179 -0.696 -0.055 RESID 237 (R): 0.790 ----- ----- ----- ----- -0.346 RESID 238 (P): ----- ----- ----- 0.548 -0.346 ----- RESID 239 (I): 6.825 -0.905 ----- 1.145 -1.711 -0.397 RESID 240 (A): 3.105 ----- ----- 1.068 -1.787 -0.651 RESID 241 (N): 0.642 ----- ----- 0.670 -0.971 -0.104 RESID 242 (T): -0.216 -0.401 ----- 0.323 -0.893 -0.232 RESID 243 (E): 1.212 -0.344 ----- 1.477 -1.674 -0.197 RESID 244 (Y): 3.652 -0.238 ----- -0.179 0.935 0.171 RESID 245 (S): 3.443 0.115 ----- 0.606 -0.029 0.894 RESID 246 (G): 2.789 ----- ----- 0.614 ----- -1.333 RESID 247 (D): 3.016 0.459 ----- 1.287 -0.316 0.095 RESID 248 (Y): 5.098 -0.279 ----- 1.641 0.075 -0.324 RESID 249 (A): 4.058 0.657 ----- 0.264 2.019 -0.050 RESID 250 (Q): 2.166 0.130 ----- -1.265 2.225 -0.194 RESID 251 (R): -1.773 -0.185 ----- ----- ----- -0.140 RESID 252 (D): ----- 0.023 ----- 0.103 0.846 ----- RESID 253 (D): 1.441 0.201 ----- -1.249 1.359 -0.199 RESID 254 (A): 2.134 0.063 ----- -0.485 0.362 -0.183 RESID 255 (K): 2.475 0.105 ----- -1.215 0.669 0.141 RESID 256 (D): 0.479 -0.180 ----- 0.644 ----- 0.584 RESID 257 (L): -0.208 -0.201 ----- 0.024 0.228 0.685 RESID 258 (S): -0.847 0.076 ----- -1.032 0.575 -0.052 RESID 259 (A): -2.314 0.040 ----- 0.235 -0.791 -0.479 RESID 260 (K): -1.970 0.326 ----- -0.657 -0.121 0.073 RESID 261 (I): -4.260 -0.099 ----- 0.658 0.222 0.169 RESID 262 (E): 6.412 0.057 ----- 2.141 0.406 0.776 RESID 263 (S): 2.680 -0.056 ----- 1.627 0.296 0.373 RESID 264 (M): -0.114 -0.400 ----- ----- ----- 0.222 RESID 265 (N): -6.859 -0.303 ----- 0.596 0.797 -0.775 RESID 266 (L): -0.730 -0.214 ----- 1.005 -0.631 0.778 RESID 267 (S): 4.864 -0.228 ----- 1.444 -1.774 1.350 RESID 268 (A): -3.950 -0.028 ----- 1.684 -0.907 -0.255 RESID 269 (R): -1.487 -0.020 ----- 1.678 0.643 0.545 RESID 270 (C): 2.541 -0.056 ----- -0.407 -0.404 -0.055 RESID 271 (F): -1.162 -0.358 ----- 1.314 0.105 1.257 RESID 272 (N): -1.153 -0.237 ----- 0.049 -0.062 0.078 RESID 273 (C): -2.647 0.109 ----- -0.557 -1.305 -0.182 RESID 274 (L): -1.702 0.185 ----- -1.055 0.368 -0.486 RESID 275 (D): 3.380 0.003 ----- 0.318 2.571 0.571 RESID 276 (K): -1.677 -0.069 ----- 0.141 -0.673 0.497 RESID 277 (I): -1.611 0.371 ----- -0.873 -0.444 -0.583 RESID 278 (G): 1.917 ----- ----- 1.109 ----- 0.194 RESID 279 (I): -0.561 0.087 ----- -1.174 -0.724 -0.491 RESID 280 (K): 3.816 0.184 ----- 0.920 -4.394 1.791 RESID 281 (Y): 6.909 0.340 ----- 0.486 1.126 1.770 RESID 282 (V): 1.773 -0.320 ----- 0.074 0.648 0.152 RESID 283 (G): -3.803 ----- ----- 0.604 ----- 0.369 RESID 284 (E): -4.111 -0.247 ----- 0.859 1.827 -0.540 RESID 285 (L): -3.982 0.170 ----- -0.879 0.475 -0.636 RESID 286 (V): -0.344 0.153 ----- -2.494 -0.317 -1.345 RESID 287 (L): -2.852 -0.110 ----- -0.566 1.462 -1.237 RESID 288 (M): 0.584 0.097 ----- 1.806 3.724 -0.497 RESID 289 (S): -0.124 0.297 ----- -1.693 1.182 0.673 RESID 290 (E): -1.202 -0.087 ----- 0.193 0.322 -0.306 RESID 291 (E): -0.472 -0.243 ----- 0.387 0.337 -0.352 RESID 292 (E): 2.558 -0.186 ----- 0.612 0.705 0.027 RESID 293 (L): 0.470 0.041 ----- 0.494 0.427 -0.221 RESID 294 (K): -0.585 -0.204 ----- 1.802 1.302 -0.121 RESID 295 (G): -0.832 ----- ----- 0.270 ----- -0.258 RESID 296 (V): 5.413 -0.292 ----- 1.798 -0.064 -0.102 RESID 297 (K): 6.133 -0.380 ----- 0.841 -0.547 -0.326 RESID 298 (N): -0.155 -0.495 ----- 2.082 -1.437 0.776 RESID 299 (M): 1.396 0.394 ----- -0.044 -0.673 -0.314 RESID 300 (G): 12.242 ----- ----- ----- ----- 0.276 RESID 301 (K): ----- -0.032 ----- 1.074 0.292 ----- RESID 302 (K): -2.090 0.187 ----- 0.432 0.146 -0.029 RESID 303 (S): 3.170 0.295 ----- -3.287 1.119 -0.433 RESID 304 (Y): 1.829 -0.208 ----- 1.240 -0.615 0.518 RESID 305 (D): -0.076 -0.066 ----- -0.630 -0.630 0.242 RESID 306 (E): 1.769 0.073 ----- 0.410 0.098 -0.363 RESID 307 (I): 0.233 0.008 ----- -1.195 0.429 -0.432 RESID 308 (A): 3.241 0.523 ----- 0.383 -0.655 0.789 RESID 309 (E): 1.936 0.133 ----- -0.082 -0.148 -0.246 RESID 310 (K): 2.191 -0.030 ----- 1.626 -0.153 0.030 RESID 311 (L): -0.888 -0.057 ----- 0.791 -1.409 0.429 RESID 312 (N): 0.302 -0.400 ----- 1.787 0.811 -0.483 RESID 313 (D): 2.561 -0.035 ----- 1.157 -0.103 0.385 RESID 314 (L): 0.055 0.258 ----- -0.731 1.222 0.137 RESID 315 (G): 2.525 ----- ----- -0.592 ----- 0.032 RESID 316 (Y): -2.713 -0.307 ----- 0.786 -0.415 0.197 RESID 317 (P): ----- 0.029 ----- 0.411 -1.117 ----- RESID 318 (V): 0.200 0.227 ----- 0.771 0.053 0.891 RESID 319 (G): -0.327 ----- ----- -0.022 ----- 0.446 RESID 320 (T): 3.678 -0.639 ----- 3.305 -0.195 0.347 RESID 321 (E): 4.530 -0.142 ----- -0.303 1.266 0.024 RESID 322 (L): 9.149 0.342 ----- -2.346 2.543 0.238 RESID 323 (S): 10.132 0.041 ----- -0.207 -0.843 1.310 RESID 324 (P): ----- -0.355 ----- 3.461 0.812 ----- RESID 325 (E): -3.341 0.165 ----- 0.715 0.040 0.761 RESID 326 (Q): 5.562 -0.050 ----- 1.151 1.366 -0.371 RESID 327 (R): 1.106 -0.342 ----- 1.605 0.843 0.360 RESID 328 (E): 0.423 -0.073 ----- 0.044 -0.091 0.303 RESID 329 (S): -0.353 -0.183 ----- 1.107 -0.607 0.467 RESID 330 (L): -1.006 0.095 ----- -0.287 -0.446 -0.090 RESID 331 (K): 2.373 -0.126 ----- 0.944 0.725 -0.042 RESID 332 (K): -0.627 -0.046 ----- 0.294 0.015 0.194 RESID 333 (R): 1.534 -0.078 ----- 0.537 -0.095 0.119 RESID 334 (L): -2.060 -0.191 ----- -0.365 -1.170 -0.321 RESID 335 (E): 3.529 -0.005 ----- 0.349 0.285 -0.118 RESID 336 (K): 2.614 -0.230 ----- 3.461 0.168 0.061 RESID 337 (L): -0.139 0.164 ----- -0.487 -0.112 -0.262 RESID 338 (E): 4.001 -0.199 ----- 1.452 -0.807 -0.206 RESID 339 (D): 0.915 0.045 ----- -0.574 0.126 -0.665 RESID 340 (K): 4.377 -0.211 ----- 1.151 0.087 0.579 RESID 341 (G): 0.902 ----- ----- 0.126 ----- 0.356 RESID 342 (G): 3.271 ----- ----- 0.692 ----- 0.839 RESID 343 (N): 0.894 ----- ----- 1.026 -1.166 -0.145 DATA CS_STAT_INFO N RMS: 3.291 ppm Count: 107 Average Difference: -1.189 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 115 Average Difference: 0.052 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 108 Average Difference: -0.433 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 97 Average Difference: -0.039 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 107 Average Difference: -0.048 +/- 0.573 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 109.834 0.223 RESID 232 (G): CA 45.411 45.411 45.473 -0.062 RESID 232 (G): H 8.313 8.313 8.685 -0.372 RESID 233 (V): N 120.049 120.049 118.585 1.464 RESID 233 (V): HA 4.029 4.029 4.348 -0.319 RESID 233 (V): CA 62.498 62.498 61.624 0.874 RESID 233 (V): CB 32.687 32.687 34.354 -1.667 RESID 233 (V): H 7.866 7.866 7.669 0.197 RESID 234 (F): N 124.212 124.212 122.113 2.099 RESID 234 (F): HA 4.617 4.617 4.983 -0.366 RESID 234 (F): CA 57.999 57.999 57.269 0.730 RESID 234 (F): CB 39.537 39.537 41.071 -1.534 RESID 234 (F): H 8.342 8.342 7.634 0.708 RESID 235 (G): N 111.312 111.312 108.944 2.368 RESID 235 (G): CA 45.343 45.343 45.066 0.277 RESID 235 (G): H 8.189 8.189 8.731 -0.542 RESID 236 (E): N 121.464 121.464 119.750 1.714 RESID 236 (E): HA 4.284 4.284 4.894 -0.610 RESID 236 (E): CA 56.450 56.450 55.858 0.592 RESID 236 (E): CB 30.569 30.569 32.183 -1.614 RESID 236 (E): H 8.222 8.222 8.531 -0.309 RESID 237 (R): N 124.006 124.006 121.773 2.233 RESID 237 (R): H 8.323 8.323 8.564 -0.241 RESID 238 (P): CA 63.221 63.221 62.452 0.769 RESID 238 (P): CB 32.087 32.087 32.135 -0.048 RESID 239 (I): N 122.235 122.235 115.472 6.763 RESID 239 (I): HA 4.101 4.101 3.969 0.132 RESID 239 (I): CA 61.230 61.230 62.454 -1.224 RESID 239 (I): CB 38.860 38.860 38.163 0.697 RESID 239 (I): H 8.177 8.177 7.925 0.252 RESID 240 (A): N 128.772 128.772 127.843 0.929 RESID 240 (A): CA 52.460 52.460 51.780 0.680 RESID 240 (A): CB 19.531 19.531 21.386 -1.855 RESID 240 (A): H 8.328 8.328 8.515 -0.187 RESID 241 (N): N 119.442 119.442 117.273 2.169 RESID 241 (N): CA 53.467 53.467 52.727 0.740 RESID 241 (N): CB 39.348 39.348 40.120 -0.772 RESID 241 (N): H 8.422 8.422 8.304 0.118 RESID 242 (T): N 114.938 114.938 111.972 2.966 RESID 242 (T): HA 4.307 4.307 4.660 -0.353 RESID 242 (T): CA 62.174 62.174 61.308 0.866 RESID 242 (T): CB 69.932 69.932 71.210 -1.278 RESID 242 (T): H 8.082 8.082 8.367 -0.285 RESID 243 (E): N 123.680 123.680 124.222 -0.542 RESID 243 (E): HA 4.258 4.258 4.361 -0.103 RESID 243 (E): CA 56.781 56.781 58.641 -1.860 RESID 243 (E): CB 30.249 30.249 29.941 0.308 RESID 243 (E): H 8.371 8.371 8.753 -0.382 RESID 244 (Y): N 122.144 122.144 116.486 5.658 RESID 244 (Y): HA 4.244 4.244 4.550 -0.306 RESID 244 (Y): CA 57.966 57.966 57.499 0.467 RESID 244 (Y): CB 38.905 38.905 39.938 -1.033 RESID 244 (Y): H 8.167 8.167 7.883 0.284 RESID 245 (S): N 119.209 119.209 116.159 3.050 RESID 245 (S): HA 4.421 4.421 4.300 0.121 RESID 245 (S): CA 58.339 58.339 57.469 0.870 RESID 245 (S): CB 64.151 64.151 63.534 0.617 RESID 245 (S): H 8.212 8.212 7.359 0.853 RESID 246 (G): N 111.084 111.084 108.133 2.951 RESID 246 (G): CA 45.462 45.462 45.181 0.281 RESID 246 (G): H 7.773 7.773 8.241 -0.468 RESID 247 (D): N 121.192 121.192 121.024 0.168 RESID 247 (D): HA 4.572 4.572 4.460 0.112 RESID 247 (D): CA 54.485 54.485 54.360 0.125 RESID 247 (D): CB 41.262 41.262 41.620 -0.358 RESID 247 (D): H 8.164 8.164 8.129 0.035 RESID 248 (Y): N 121.775 121.775 120.032 1.743 RESID 248 (Y): HA 4.457 4.457 4.558 -0.101 RESID 248 (Y): CA 58.297 58.297 58.759 -0.462 RESID 248 (Y): CB 38.680 38.680 39.679 -0.999 RESID 248 (Y): H 8.089 8.089 8.177 -0.088 RESID 249 (A): N 125.380 125.380 120.166 5.214 RESID 249 (A): HA 4.533 4.533 4.657 -0.124 RESID 249 (A): CA 52.742 52.742 51.764 0.978 RESID 249 (A): CB 19.157 19.157 21.413 -2.256 RESID 249 (A): H 8.070 8.070 7.622 0.448 RESID 250 (Q): N 119.783 119.783 120.365 -0.582 RESID 250 (Q): HA 4.212 4.212 4.534 -0.322 RESID 250 (Q): CA 56.009 56.009 55.731 0.278 RESID 250 (Q): CB 29.327 29.327 29.569 -0.242 RESID 250 (Q): H 8.104 8.104 8.579 -0.475 RESID 251 (R): N 123.242 123.242 122.415 0.827 RESID 251 (R): HA 4.286 4.286 4.023 0.263 RESID 251 (R): H 8.201 8.201 8.929 -0.728 RESID 252 (D): HA 4.639 4.639 4.458 0.181 RESID 252 (D): CA 54.426 54.426 56.202 -1.776 RESID 252 (D): CB 41.970 41.970 39.940 2.030 RESID 253 (D): N 122.466 122.466 119.813 2.653 RESID 253 (D): HA 4.550 4.550 4.679 -0.129 RESID 253 (D): CA 54.992 54.992 54.545 0.447 RESID 253 (D): CB 41.071 41.071 41.197 -0.126 RESID 253 (D): H 8.357 8.357 7.904 0.453 RESID 254 (A): N 123.795 123.795 121.669 2.126 RESID 254 (A): HA 4.255 4.255 4.217 0.038 RESID 254 (A): CA 53.297 53.297 54.111 -0.814 RESID 254 (A): CB 18.729 18.729 18.257 0.472 RESID 254 (A): H 8.163 8.163 7.579 0.584 RESID 255 (K): N 120.633 120.633 118.215 2.418 RESID 255 (K): HA 4.162 4.162 4.034 0.128 RESID 255 (K): CA 57.764 57.764 58.660 -0.896 RESID 255 (K): CB 32.685 32.685 31.982 0.703 RESID 255 (K): H 8.066 8.066 7.833 0.233 RESID 256 (D): N 120.534 120.534 119.991 0.543 RESID 256 (D): HA 4.534 4.534 4.622 -0.088 RESID 256 (D): CA 55.790 55.790 54.840 0.950 RESID 256 (D): H 8.256 8.256 7.959 0.297 RESID 257 (L): N 119.499 119.499 119.038 0.461 RESID 257 (L): HA 4.031 4.031 4.174 -0.143 RESID 257 (L): CA 56.320 56.320 56.442 -0.122 RESID 257 (L): CB 41.589 41.589 41.587 0.003 RESID 257 (L): H 8.090 8.090 7.384 0.706 RESID 258 (S): N 113.507 113.507 114.357 -0.850 RESID 258 (S): HA 4.237 4.237 4.167 0.070 RESID 258 (S): CA 57.679 57.679 58.746 -1.067 RESID 258 (S): CB 63.566 63.566 62.949 0.617 RESID 258 (S): H 7.917 7.917 8.075 -0.158 RESID 259 (A): N 123.418 123.418 125.781 -2.363 RESID 259 (A): HA 4.345 4.345 4.408 -0.063 RESID 259 (A): CA 52.098 52.098 52.410 -0.312 RESID 259 (A): CB 19.396 19.396 19.958 -0.562 RESID 259 (A): H 7.027 7.027 7.536 -0.509 RESID 260 (K): N 121.080 121.080 121.671 -0.591 RESID 260 (K): HA 4.910 4.910 4.356 0.554 RESID 260 (K): CA 56.080 56.080 57.081 -1.001 RESID 260 (K): CB 33.089 33.089 32.467 0.622 RESID 260 (K): H 8.842 8.842 8.557 0.285 RESID 261 (I): N 120.615 120.615 123.184 -2.569 RESID 261 (I): HA 3.832 3.832 3.867 -0.035 RESID 261 (I): CA 65.344 65.344 65.335 0.009 RESID 261 (I): CB 38.132 38.132 37.648 0.485 RESID 261 (I): H 8.526 8.526 8.121 0.405 RESID 262 (E): N 124.074 124.074 119.669 4.405 RESID 262 (E): HA 3.987 3.987 3.892 0.095 RESID 262 (E): CA 59.694 59.694 58.312 1.382 RESID 262 (E): CB 29.039 29.039 28.104 0.935 RESID 262 (E): H 9.534 9.534 8.887 0.647 RESID 263 (S): N 115.833 115.833 114.113 1.720 RESID 263 (S): HA 4.349 4.349 4.355 -0.006 RESID 263 (S): CA 60.178 60.178 59.724 0.454 RESID 263 (S): CB 64.041 64.041 63.077 0.965 RESID 263 (S): H 7.929 7.929 7.759 0.170 RESID 264 (M): N 120.055 120.055 118.636 1.419 RESID 264 (M): HA 4.238 4.238 4.601 -0.363 RESID 264 (M): H 7.651 7.651 7.558 0.093 RESID 265 (N): N 116.108 116.108 116.445 -0.337 RESID 265 (N): HA 4.361 4.361 4.234 0.127 RESID 265 (N): CA 54.272 54.272 53.852 0.420 RESID 265 (N): CB 37.620 37.620 36.465 1.155 RESID 265 (N): H 7.876 7.876 7.782 0.094 RESID 266 (L): N 119.318 119.318 118.011 1.307 RESID 266 (L): HA 4.399 4.399 4.556 -0.157 RESID 266 (L): CA 54.266 54.266 54.044 0.222 RESID 266 (L): CB 43.892 43.892 42.627 1.264 RESID 266 (L): H 8.625 8.625 7.623 1.002 RESID 267 (S): N 120.886 120.886 115.743 5.143 RESID 267 (S): HA 4.206 4.206 4.301 -0.096 RESID 267 (S): CA 58.963 58.963 58.074 0.889 RESID 267 (S): CB 63.245 63.245 64.403 -1.158 RESID 267 (S): H 10.436 10.436 8.969 1.467 RESID 268 (A): N 125.713 125.713 130.975 -5.262 RESID 268 (A): HA 4.174 4.174 4.201 -0.027 RESID 268 (A): CA 56.075 56.075 54.779 1.296 RESID 268 (A): CB 17.940 17.940 18.937 -0.997 RESID 268 (A): H 8.709 8.709 8.952 -0.243 RESID 269 (R): N 116.701 116.701 117.566 -0.865 RESID 269 (R): HA 4.103 4.103 4.089 0.014 RESID 269 (R): CA 59.536 59.536 58.667 0.869 RESID 269 (R): CB 29.883 29.883 29.335 0.548 RESID 269 (R): H 8.452 8.452 8.305 0.147 RESID 270 (C): N 121.875 121.875 119.506 2.369 RESID 270 (C): HA 4.026 4.026 4.147 -0.121 RESID 270 (C): CA 62.503 62.503 62.355 0.148 RESID 270 (C): CB 26.925 26.925 27.615 -0.690 RESID 270 (C): H 7.600 7.600 8.014 -0.414 RESID 271 (F): N 118.907 118.907 120.731 -1.824 RESID 271 (F): HA 3.780 3.780 4.130 -0.350 RESID 271 (F): CA 62.526 62.526 61.496 1.030 RESID 271 (F): CB 39.345 39.345 39.264 0.081 RESID 271 (F): H 8.982 8.982 7.788 1.194 RESID 272 (N): N 116.571 116.571 117.473 -0.902 RESID 272 (N): HA 4.214 4.214 4.521 -0.307 RESID 272 (N): CA 56.645 56.645 56.519 0.126 RESID 272 (N): CB 38.451 38.451 38.563 -0.112 RESID 272 (N): H 8.791 8.791 8.748 0.043 RESID 273 (C): N 117.576 117.576 120.576 -3.000 RESID 273 (C): HA 4.189 4.189 4.074 0.115 RESID 273 (C): CA 62.465 62.465 63.041 -0.576 RESID 273 (C): CB 26.474 26.474 27.792 -1.318 RESID 273 (C): H 7.483 7.483 7.624 -0.141 RESID 274 (L): N 118.779 118.779 119.918 -1.139 RESID 274 (L): HA 3.983 3.983 3.803 0.180 RESID 274 (L): CA 56.598 56.598 57.775 -1.177 RESID 274 (L): CB 41.839 41.839 41.404 0.435 RESID 274 (L): H 7.122 7.122 8.090 -0.968 RESID 275 (D): N 121.170 121.170 116.811 4.359 RESID 275 (D): HA 4.084 4.084 4.088 -0.004 RESID 275 (D): CA 57.349 57.349 56.827 0.522 RESID 275 (D): CB 43.084 43.084 40.638 2.446 RESID 275 (D): H 8.736 8.736 8.132 0.604 RESID 276 (K): N 117.184 117.184 115.846 1.338 RESID 276 (K): HA 4.042 4.042 4.222 -0.180 RESID 276 (K): CA 58.516 58.516 56.895 1.621 RESID 276 (K): CB 32.087 32.087 33.081 -0.994 RESID 276 (K): H 7.873 7.873 7.546 0.327 RESID 277 (I): N 111.434 111.434 112.513 -1.079 RESID 277 (I): HA 4.553 4.553 4.119 0.434 RESID 277 (I): CA 61.255 61.255 62.543 -1.288 RESID 277 (I): CB 37.994 37.994 38.494 -0.500 RESID 277 (I): H 6.951 6.951 7.345 -0.394 RESID 278 (G): N 110.193 110.193 108.937 1.256 RESID 278 (G): CA 45.897 45.897 44.530 1.367 RESID 278 (G): H 7.704 7.704 7.608 0.096 RESID 279 (I): N 122.450 122.450 121.385 1.065 RESID 279 (I): HA 3.902 3.902 4.333 -0.431 RESID 279 (I): CA 61.185 61.185 60.789 0.396 RESID 279 (I): CB 36.251 36.251 38.019 -1.768 RESID 279 (I): H 7.428 7.428 8.273 -0.845 RESID 280 (K): N 127.058 127.058 122.160 4.898 RESID 280 (K): HA 4.335 4.335 4.273 0.062 RESID 280 (K): CA 57.172 57.172 54.536 2.636 RESID 280 (K): CB 28.810 28.810 32.976 -4.166 RESID 280 (K): H 9.492 9.492 9.386 0.106 RESID 281 (Y): N 121.504 121.504 116.212 5.292 RESID 281 (Y): HA 5.385 5.385 4.937 0.448 RESID 281 (Y): CA 56.978 56.978 57.451 -0.473 RESID 281 (Y): CB 42.226 42.226 41.615 0.611 RESID 281 (Y): H 9.048 9.048 7.388 1.660 RESID 282 (V): N 124.328 124.328 122.526 1.802 RESID 282 (V): HA 3.396 3.396 3.705 -0.309 RESID 282 (V): CA 67.157 67.157 67.187 -0.030 RESID 282 (V): CB 32.199 32.199 31.645 0.555 RESID 282 (V): H 9.168 9.168 9.019 0.149 RESID 283 (G): N 104.049 104.049 107.516 -3.467 RESID 283 (G): CA 48.390 48.390 47.715 0.675 RESID 283 (G): H 8.949 8.949 8.559 0.390 RESID 284 (E): N 117.609 117.609 121.277 -3.668 RESID 284 (E): HA 3.900 3.900 4.217 -0.317 RESID 284 (E): CA 59.978 59.978 58.701 1.277 RESID 284 (E): CB 30.941 30.941 29.636 1.305 RESID 284 (E): H 7.669 7.669 8.160 -0.491 RESID 285 (L): N 116.945 116.945 121.320 -4.375 RESID 285 (L): HA 4.203 4.203 4.059 0.144 RESID 285 (L): CA 57.098 57.098 57.807 -0.709 RESID 285 (L): CB 42.620 42.620 42.023 0.597 RESID 285 (L): H 7.433 7.433 8.172 -0.739 RESID 286 (V): N 118.498 118.498 120.146 -1.648 RESID 286 (V): HA 3.895 3.895 3.779 0.116 RESID 286 (V): CA 64.261 64.261 67.133 -2.872 RESID 286 (V): CB 31.886 31.886 31.961 -0.075 RESID 286 (V): H 6.921 6.921 8.435 -1.514 RESID 287 (L): N 116.687 116.687 117.957 -1.270 RESID 287 (L): HA 4.062 4.062 4.225 -0.163 RESID 287 (L): CA 55.996 55.996 55.705 0.291 RESID 287 (L): CB 43.645 43.645 42.106 1.539 RESID 287 (L): H 6.993 6.993 8.245 -1.252 RESID 288 (M): N 120.843 120.843 119.899 0.944 RESID 288 (M): HA 4.402 4.402 4.298 0.104 RESID 288 (M): CA 56.789 56.789 55.172 1.617 RESID 288 (M): CB 34.830 34.830 31.331 3.499 RESID 288 (M): H 7.253 7.253 7.440 -0.187 RESID 289 (S): N 118.474 118.474 119.185 -0.711 RESID 289 (S): HA 4.614 4.614 4.172 0.442 RESID 289 (S): CA 56.946 56.946 59.490 -2.545 RESID 289 (S): CB 65.642 65.642 64.060 1.582 RESID 289 (S): H 8.786 8.786 7.960 0.826 RESID 290 (E): N 122.996 122.996 125.009 -2.013 RESID 290 (E): HA 3.958 3.958 3.961 -0.003 RESID 290 (E): CA 60.482 60.482 60.249 0.233 RESID 290 (E): CB 30.011 30.011 29.874 0.137 RESID 290 (E): H 9.033 9.033 8.193 0.840 RESID 291 (E): N 117.079 117.079 117.653 -0.574 RESID 291 (E): HA 3.863 3.863 4.078 -0.215 RESID 291 (E): CA 59.707 59.707 59.131 0.576 RESID 291 (E): CB 29.375 29.375 29.151 0.224 RESID 291 (E): H 8.461 8.461 8.759 -0.298 RESID 292 (E): N 121.622 121.622 119.391 2.231 RESID 292 (E): HA 3.926 3.926 4.133 -0.207 RESID 292 (E): CA 59.165 59.165 58.459 0.706 RESID 292 (E): CB 30.127 30.127 29.337 0.790 RESID 292 (E): H 7.828 7.828 7.851 -0.023 RESID 293 (L): N 122.422 122.422 121.939 0.483 RESID 293 (L): HA 4.163 4.163 4.140 0.023 RESID 293 (L): CA 58.416 58.416 57.905 0.511 RESID 293 (L): CB 42.603 42.603 42.185 0.418 RESID 293 (L): H 8.384 8.384 8.526 -0.142 RESID 294 (K): N 115.705 115.705 117.457 -1.752 RESID 294 (K): HA 3.818 3.818 3.942 -0.124 RESID 294 (K): CA 59.223 59.223 57.781 1.442 RESID 294 (K): CB 32.977 32.977 31.353 1.624 RESID 294 (K): H 8.196 8.196 8.592 -0.396 RESID 295 (G): N 105.521 105.521 106.813 -1.292 RESID 295 (G): CA 44.915 44.915 44.483 0.432 RESID 295 (G): H 7.477 7.477 7.854 -0.377 RESID 296 (V): N 124.484 124.484 118.995 5.489 RESID 296 (V): HA 3.688 3.688 3.978 -0.290 RESID 296 (V): CA 64.080 64.080 62.431 1.649 RESID 296 (V): CB 32.188 32.188 32.241 -0.053 RESID 296 (V): H 7.086 7.086 7.141 -0.055 RESID 297 (K): N 130.868 130.868 123.464 7.404 RESID 297 (K): HA 3.925 3.925 4.405 -0.480 RESID 297 (K): CA 58.613 58.613 57.314 1.299 RESID 297 (K): CB 32.168 32.168 32.934 -0.766 RESID 297 (K): H 8.373 8.373 8.797 -0.424 RESID 298 (N): N 117.231 117.231 117.247 -0.016 RESID 298 (N): HA 4.310 4.310 4.855 -0.545 RESID 298 (N): CA 55.135 55.135 52.902 2.233 RESID 298 (N): CB 36.738 36.738 38.774 -2.036 RESID 298 (N): H 8.862 8.862 8.255 0.607 RESID 299 (M): N 122.013 122.013 120.156 1.857 RESID 299 (M): HA 4.637 4.637 4.273 0.364 RESID 299 (M): CA 56.056 56.056 56.325 -0.269 RESID 299 (M): CB 32.369 32.369 32.711 -0.342 RESID 299 (M): H 7.892 7.892 8.034 -0.142 RESID 300 (G): N 115.564 115.564 103.352 12.212 RESID 300 (G): H 8.060 8.060 7.929 0.131 RESID 301 (K): HA 4.080 4.080 3.902 0.178 RESID 301 (K): CA 60.049 60.049 58.661 1.387 RESID 301 (K): CB 32.865 32.865 32.542 0.323 RESID 302 (K): N 117.891 117.891 119.997 -2.106 RESID 302 (K): HA 4.229 4.229 4.071 0.158 RESID 302 (K): CA 59.946 59.946 59.634 0.312 RESID 302 (K): CB 32.163 32.163 32.209 -0.046 RESID 302 (K): H 8.411 8.411 8.414 -0.003 RESID 303 (S): N 118.292 118.292 115.134 3.158 RESID 303 (S): HA 4.470 4.470 4.287 0.183 RESID 303 (S): CA 58.676 58.676 61.363 -2.687 RESID 303 (S): CB 64.022 64.022 63.319 0.703 RESID 303 (S): H 7.862 7.862 7.724 0.138 RESID 304 (Y): N 124.601 124.601 123.621 0.980 RESID 304 (Y): HA 3.993 3.993 4.175 -0.182 RESID 304 (Y): CA 62.840 62.840 62.195 0.645 RESID 304 (Y): CB 38.111 38.111 38.444 -0.333 RESID 304 (Y): H 8.317 8.317 8.407 -0.090 RESID 305 (D): N 119.911 119.911 118.854 1.057 RESID 305 (D): HA 4.208 4.208 4.250 -0.042 RESID 305 (D): CA 57.475 57.475 58.066 -0.591 RESID 305 (D): CB 40.059 40.059 40.889 -0.830 RESID 305 (D): H 8.735 8.735 7.930 0.805 RESID 306 (E): N 121.824 121.824 118.934 2.890 RESID 306 (E): HA 4.087 4.087 4.165 -0.078 RESID 306 (E): CA 59.651 59.651 58.282 1.369 RESID 306 (E): CB 29.867 29.867 29.558 0.309 RESID 306 (E): H 7.685 7.685 7.518 0.167 RESID 307 (I): N 121.131 121.131 122.590 -1.459 RESID 307 (I): HA 3.573 3.573 3.578 -0.005 RESID 307 (I): CA 64.250 64.250 65.371 -1.121 RESID 307 (I): CB 38.330 38.330 37.853 0.477 RESID 307 (I): H 7.913 7.913 8.510 -0.597 RESID 308 (A): N 123.780 123.780 121.005 2.775 RESID 308 (A): HA 4.275 4.275 3.803 0.472 RESID 308 (A): CA 55.502 55.502 54.851 0.651 RESID 308 (A): CB 17.311 17.311 18.036 -0.725 RESID 308 (A): H 8.841 8.841 7.980 0.861 RESID 309 (E): N 120.518 120.518 118.651 1.867 RESID 309 (E): HA 4.051 4.051 3.803 0.248 RESID 309 (E): CA 59.445 59.445 59.721 -0.277 RESID 309 (E): CB 29.561 29.561 29.575 -0.014 RESID 309 (E): H 8.063 8.063 8.230 -0.167 RESID 310 (K): N 120.455 120.455 117.366 3.089 RESID 310 (K): HA 4.171 4.171 4.165 0.006 RESID 310 (K): CA 58.771 58.771 57.262 1.509 RESID 310 (K): CB 32.029 32.029 32.172 -0.143 RESID 310 (K): H 7.838 7.838 7.722 0.116 RESID 311 (L): N 120.772 120.772 121.882 -1.110 RESID 311 (L): HA 3.955 3.955 4.054 -0.099 RESID 311 (L): CA 58.484 58.484 57.359 1.125 RESID 311 (L): CB 39.768 39.768 41.418 -1.650 RESID 311 (L): H 8.711 8.711 7.958 0.753 RESID 312 (N): N 118.930 118.930 118.798 0.132 RESID 312 (N): HA 4.061 4.061 4.509 -0.448 RESID 312 (N): CA 57.788 57.788 55.388 2.400 RESID 312 (N): CB 39.052 39.052 37.597 1.455 RESID 312 (N): H 7.885 7.885 8.632 -0.747 RESID 313 (D): N 122.333 122.333 119.540 2.793 RESID 313 (D): HA 4.357 4.357 4.423 -0.066 RESID 313 (D): CA 57.478 57.478 55.862 1.616 RESID 313 (D): CB 40.747 40.747 40.613 0.134 RESID 313 (D): H 8.239 8.239 7.841 0.398 RESID 314 (L): N 119.010 119.010 119.035 -0.025 RESID 314 (L): HA 4.259 4.259 4.040 0.219 RESID 314 (L): CA 55.795 55.795 56.477 -0.682 RESID 314 (L): CB 43.881 43.881 42.796 1.085 RESID 314 (L): H 7.614 7.614 7.531 0.083 RESID 315 (G): N 104.954 104.954 103.957 0.997 RESID 315 (G): CA 44.069 44.069 44.744 -0.675 RESID 315 (G): H 7.692 7.692 7.873 -0.181 RESID 316 (Y): N 119.450 119.450 122.836 -3.386 RESID 316 (Y): HA 4.719 4.719 5.015 -0.296 RESID 316 (Y): CA 55.137 55.137 53.524 1.613 RESID 316 (Y): CB 40.190 40.190 39.292 0.898 RESID 316 (Y): H 7.928 7.928 7.888 0.040 RESID 317 (P): HA 4.320 4.320 4.312 0.008 RESID 317 (P): CA 62.821 62.821 62.437 0.384 RESID 317 (P): CB 31.673 31.673 32.008 -0.335 RESID 318 (V): N 123.901 123.901 125.298 -1.397 RESID 318 (V): HA 3.827 3.827 2.969 0.858 RESID 318 (V): CA 64.988 64.988 64.277 0.711 RESID 318 (V): CB 31.780 31.780 31.876 -0.096 RESID 318 (V): H 9.153 9.153 8.147 1.006 RESID 319 (G): N 115.851 115.851 116.072 -0.221 RESID 319 (G): CA 45.032 45.032 44.958 0.074 RESID 319 (G): H 9.247 9.247 8.887 0.360 RESID 320 (T): N 119.753 119.753 117.019 2.734 RESID 320 (T): HA 4.166 4.166 4.321 -0.155 RESID 320 (T): CA 64.537 64.537 63.289 1.248 RESID 320 (T): CB 69.713 69.713 69.624 0.089 RESID 320 (T): H 8.026 8.026 7.683 0.343 RESID 321 (E): N 129.217 129.217 124.348 4.869 RESID 321 (E): HA 4.462 4.462 4.540 -0.078 RESID 321 (E): CA 55.825 55.825 56.059 -0.234 RESID 321 (E): CB 30.777 30.777 29.813 0.964 RESID 321 (E): H 8.775 8.775 8.719 0.056 RESID 322 (L): N 127.196 127.196 117.857 9.339 RESID 322 (L): HA 4.585 4.585 4.292 0.293 RESID 322 (L): CA 54.328 54.328 56.675 -2.346 RESID 322 (L): CB 43.890 43.890 41.513 2.377 RESID 322 (L): H 8.497 8.497 8.231 0.266 RESID 323 (S): N 121.633 121.633 113.378 8.255 RESID 323 (S): HA 4.738 4.738 4.697 0.041 RESID 323 (S): CA 56.957 56.957 57.103 -0.146 RESID 323 (S): CB 62.654 62.654 63.833 -1.179 RESID 323 (S): H 9.063 9.063 7.843 1.220 RESID 324 (P): HA 4.207 4.207 4.541 -0.334 RESID 324 (P): CA 66.415 66.415 63.443 2.972 RESID 324 (P): CB 31.582 31.582 32.005 -0.423 RESID 325 (E): N 118.015 118.015 120.398 -2.383 RESID 325 (E): HA 4.104 4.104 4.019 0.085 RESID 325 (E): CA 60.257 60.257 59.213 1.044 RESID 325 (E): CB 29.004 29.004 28.469 0.535 RESID 325 (E): H 8.816 8.816 8.901 -0.085 RESID 326 (Q): N 122.150 122.150 118.238 3.912 RESID 326 (Q): HA 4.087 4.087 4.059 0.028 RESID 326 (Q): CA 58.867 58.867 57.728 1.139 RESID 326 (Q): CB 29.481 29.481 28.091 1.390 RESID 326 (Q): H 7.906 7.906 8.020 -0.114 RESID 327 (R): N 121.206 121.206 119.453 1.753 RESID 327 (R): HA 3.748 3.748 3.959 -0.211 RESID 327 (R): CA 60.546 60.546 59.626 0.920 RESID 327 (R): CB 30.358 30.358 29.683 0.675 RESID 327 (R): H 8.752 8.752 8.615 0.137 RESID 328 (E): N 119.292 119.292 118.836 0.456 RESID 328 (E): HA 4.045 4.045 4.078 -0.033 RESID 328 (E): CA 59.383 59.383 59.064 0.319 RESID 328 (E): CB 29.376 29.376 28.980 0.397 RESID 328 (E): H 8.134 8.134 7.782 0.352 RESID 329 (S): N 114.822 114.822 115.543 -0.721 RESID 329 (S): HA 4.153 4.153 4.242 -0.089 RESID 329 (S): CA 61.575 61.575 60.714 0.861 RESID 329 (S): CB 62.999 62.999 63.199 -0.200 RESID 329 (S): H 8.019 8.019 7.469 0.550 RESID 330 (L): N 124.262 124.262 123.199 1.063 RESID 330 (L): HA 4.088 4.088 3.994 0.094 RESID 330 (L): CA 58.055 58.055 57.818 0.237 RESID 330 (L): CB 41.531 41.531 41.815 -0.284 RESID 330 (L): H 8.065 8.065 8.285 -0.220 RESID 331 (K): N 119.787 119.787 119.275 0.512 RESID 331 (K): HA 3.777 3.777 3.856 -0.079 RESID 331 (K): CA 60.542 60.542 59.711 0.831 RESID 331 (K): CB 32.460 32.460 31.777 0.683 RESID 331 (K): H 8.301 8.301 8.279 0.022 RESID 332 (K): N 118.371 118.371 117.039 1.332 RESID 332 (K): HA 4.051 4.051 4.073 -0.022 RESID 332 (K): CA 59.287 59.287 58.618 0.669 RESID 332 (K): CB 32.330 32.330 31.761 0.569 RESID 332 (K): H 7.949 7.949 7.997 -0.048 RESID 333 (R): N 121.162 121.162 119.232 1.930 RESID 333 (R): HA 3.996 3.996 4.164 -0.168 RESID 333 (R): CA 59.384 59.384 57.653 1.732 RESID 333 (R): CB 30.267 30.267 29.940 0.327 RESID 333 (R): H 7.861 7.861 7.434 0.427 RESID 334 (L): N 119.003 119.003 121.537 -2.534 RESID 334 (L): HA 3.809 3.809 3.982 -0.173 RESID 334 (L): CA 57.483 57.483 57.961 -0.478 RESID 334 (L): CB 40.927 40.927 41.910 -0.983 RESID 334 (L): H 8.147 8.147 8.509 -0.362 RESID 335 (E): N 120.234 120.234 116.829 3.405 RESID 335 (E): HA 4.012 4.012 4.038 -0.026 RESID 335 (E): CA 59.212 59.212 58.441 0.771 RESID 335 (E): CB 29.659 29.659 28.689 0.970 RESID 335 (E): H 7.987 7.987 8.215 -0.228 RESID 336 (K): N 118.859 118.859 116.693 2.166 RESID 336 (K): HA 4.222 4.222 4.465 -0.243 RESID 336 (K): CA 57.780 57.780 54.495 3.285 RESID 336 (K): CB 32.314 32.314 32.333 -0.019 RESID 336 (K): H 7.516 7.516 7.547 -0.031 RESID 337 (L): N 120.668 120.668 120.830 -0.162 RESID 337 (L): HA 4.112 4.112 3.961 0.151 RESID 337 (L): CA 56.784 56.784 57.434 -0.649 RESID 337 (L): CB 41.913 41.913 41.962 -0.049 RESID 337 (L): H 7.502 7.502 7.650 -0.148 RESID 338 (E): N 118.940 118.940 115.317 3.623 RESID 338 (E): HA 4.324 4.324 4.484 -0.160 RESID 338 (E): CA 56.672 56.672 55.452 1.220 RESID 338 (E): CB 30.780 30.780 32.504 -1.724 RESID 338 (E): H 7.670 7.670 7.975 -0.305 RESID 339 (D): N 122.178 122.178 125.016 -2.838 RESID 339 (D): HA 4.626 4.626 4.620 0.006 RESID 339 (D): CA 54.801 54.801 55.119 -0.318 RESID 339 (D): CB 41.251 41.251 39.658 1.593 RESID 339 (D): H 8.042 8.042 8.613 -0.571 RESID 340 (K): N 122.889 122.889 121.326 1.563 RESID 340 (K): HA 4.371 4.371 4.551 -0.180 RESID 340 (K): CA 56.560 56.560 55.656 0.904 RESID 340 (K): CB 32.807 32.807 34.774 -1.967 RESID 340 (K): H 8.309 8.309 8.276 0.033 RESID 341 (G): N 110.423 110.423 109.821 0.602 RESID 341 (G): CA 45.586 45.586 45.431 0.155 RESID 341 (G): H 8.452 8.452 8.328 0.124 RESID 342 (G): N 109.655 109.655 106.541 3.114 RESID 342 (G): CA 45.463 45.463 45.640 -0.177 RESID 342 (G): H 8.305 8.305 7.916 0.389 RESID 343 (N): N 119.720 119.720 114.830 4.890 RESID 343 (N): CA 53.210 53.210 53.152 0.058 RESID 343 (N): CB 39.578 39.578 39.781 -0.203 RESID 343 (N): H 8.364 8.364 8.420 -0.056 N HA C CA CB H RESID 233 (V): 1.464 -0.319 ----- 0.874 -1.667 0.197 RESID 234 (F): 2.099 -0.366 ----- 0.730 -1.534 0.708 RESID 235 (G): 2.368 ----- ----- 0.277 ----- -0.542 RESID 236 (E): 1.714 -0.610 ----- 0.592 -1.614 -0.309 RESID 237 (R): 2.233 ----- ----- ----- ----- -0.241 RESID 238 (P): ----- ----- ----- 0.769 -0.048 ----- RESID 239 (I): 6.763 0.132 ----- -1.224 0.697 0.252 RESID 240 (A): 0.929 ----- ----- 0.680 -1.855 -0.187 RESID 241 (N): 2.169 ----- ----- 0.740 -0.772 0.118 RESID 242 (T): 2.966 -0.353 ----- 0.866 -1.278 -0.285 RESID 243 (E): -0.542 -0.103 ----- -1.860 0.308 -0.382 RESID 244 (Y): 5.658 -0.306 ----- 0.467 -1.033 0.284 RESID 245 (S): 3.050 0.121 ----- 0.870 0.617 0.853 RESID 246 (G): 2.951 ----- ----- 0.281 ----- -0.468 RESID 247 (D): 0.168 0.112 ----- 0.125 -0.358 0.035 RESID 248 (Y): 1.743 -0.101 ----- -0.462 -0.999 -0.088 RESID 249 (A): 5.214 -0.124 ----- 0.978 -2.256 0.448 RESID 250 (Q): -0.582 -0.322 ----- 0.278 -0.242 -0.475 RESID 251 (R): 0.827 0.263 ----- ----- ----- -0.728 RESID 252 (D): ----- 0.181 ----- -1.776 2.030 ----- RESID 253 (D): 2.653 -0.129 ----- 0.447 -0.126 0.453 RESID 254 (A): 2.126 0.038 ----- -0.814 0.472 0.584 RESID 255 (K): 2.418 0.128 ----- -0.896 0.703 0.233 RESID 256 (D): 0.543 -0.088 ----- 0.950 ----- 0.297 RESID 257 (L): 0.461 -0.143 ----- -0.122 0.003 0.706 RESID 258 (S): -0.850 0.070 ----- -1.067 0.617 -0.158 RESID 259 (A): -2.363 -0.063 ----- -0.312 -0.562 -0.509 RESID 260 (K): -0.591 0.554 ----- -1.001 0.622 0.285 RESID 261 (I): -2.569 -0.035 ----- 0.009 0.485 0.405 RESID 262 (E): 4.405 0.095 ----- 1.382 0.935 0.647 RESID 263 (S): 1.720 -0.006 ----- 0.454 0.965 0.170 RESID 264 (M): 1.419 -0.363 ----- ----- ----- 0.093 RESID 265 (N): -0.337 0.127 ----- 0.420 1.155 0.094 RESID 266 (L): 1.307 -0.157 ----- 0.222 1.264 1.002 RESID 267 (S): 5.143 -0.096 ----- 0.889 -1.158 1.467 RESID 268 (A): -5.262 -0.027 ----- 1.296 -0.997 -0.243 RESID 269 (R): -0.865 0.014 ----- 0.869 0.548 0.147 RESID 270 (C): 2.369 -0.121 ----- 0.148 -0.690 -0.414 RESID 271 (F): -1.824 -0.350 ----- 1.030 0.081 1.194 RESID 272 (N): -0.902 -0.307 ----- 0.126 -0.112 0.043 RESID 273 (C): -3.000 0.115 ----- -0.576 -1.318 -0.141 RESID 274 (L): -1.139 0.180 ----- -1.177 0.435 -0.968 RESID 275 (D): 4.359 -0.004 ----- 0.522 2.446 0.604 RESID 276 (K): 1.338 -0.180 ----- 1.621 -0.994 0.327 RESID 277 (I): -1.079 0.434 ----- -1.288 -0.500 -0.394 RESID 278 (G): 1.256 ----- ----- 1.367 ----- 0.096 RESID 279 (I): 1.065 -0.431 ----- 0.396 -1.768 -0.845 RESID 280 (K): 4.898 0.062 ----- 2.636 -4.166 0.106 RESID 281 (Y): 5.292 0.448 ----- -0.473 0.611 1.660 RESID 282 (V): 1.802 -0.309 ----- -0.030 0.555 0.149 RESID 283 (G): -3.467 ----- ----- 0.675 ----- 0.390 RESID 284 (E): -3.668 -0.317 ----- 1.277 1.305 -0.491 RESID 285 (L): -4.375 0.144 ----- -0.709 0.597 -0.739 RESID 286 (V): -1.648 0.116 ----- -2.872 -0.075 -1.514 RESID 287 (L): -1.270 -0.163 ----- 0.291 1.539 -1.252 RESID 288 (M): 0.944 0.104 ----- 1.617 3.499 -0.187 RESID 289 (S): -0.711 0.442 ----- -2.545 1.582 0.826 RESID 290 (E): -2.013 -0.003 ----- 0.233 0.137 0.840 RESID 291 (E): -0.574 -0.215 ----- 0.576 0.224 -0.298 RESID 292 (E): 2.231 -0.207 ----- 0.706 0.790 -0.023 RESID 293 (L): 0.483 0.023 ----- 0.511 0.418 -0.142 RESID 294 (K): -1.752 -0.124 ----- 1.442 1.624 -0.396 RESID 295 (G): -1.292 ----- ----- 0.432 ----- -0.377 RESID 296 (V): 5.489 -0.290 ----- 1.649 -0.053 -0.055 RESID 297 (K): 7.404 -0.480 ----- 1.299 -0.766 -0.424 RESID 298 (N): -0.016 -0.545 ----- 2.233 -2.036 0.607 RESID 299 (M): 1.857 0.364 ----- -0.269 -0.342 -0.142 RESID 300 (G): 12.212 ----- ----- ----- ----- 0.131 RESID 301 (K): ----- 0.178 ----- 1.387 0.323 ----- RESID 302 (K): -2.106 0.158 ----- 0.312 -0.046 -0.003 RESID 303 (S): 3.158 0.183 ----- -2.687 0.703 0.138 RESID 304 (Y): 0.980 -0.182 ----- 0.645 -0.333 -0.090 RESID 305 (D): 1.057 -0.042 ----- -0.591 -0.830 0.805 RESID 306 (E): 2.890 -0.078 ----- 1.369 0.309 0.167 RESID 307 (I): -1.459 -0.005 ----- -1.121 0.477 -0.597 RESID 308 (A): 2.775 0.472 ----- 0.651 -0.725 0.861 RESID 309 (E): 1.867 0.248 ----- -0.277 -0.014 -0.167 RESID 310 (K): 3.089 0.006 ----- 1.509 -0.143 0.116 RESID 311 (L): -1.110 -0.099 ----- 1.125 -1.650 0.753 RESID 312 (N): 0.132 -0.448 ----- 2.400 1.455 -0.747 RESID 313 (D): 2.793 -0.066 ----- 1.616 0.134 0.398 RESID 314 (L): -0.025 0.219 ----- -0.682 1.085 0.083 RESID 315 (G): 0.997 ----- ----- -0.675 ----- -0.181 RESID 316 (Y): -3.386 -0.296 ----- 1.613 0.898 0.040 RESID 317 (P): ----- 0.008 ----- 0.384 -0.335 ----- RESID 318 (V): -1.397 0.858 ----- 0.711 -0.096 1.006 RESID 319 (G): -0.221 ----- ----- 0.074 ----- 0.360 RESID 320 (T): 2.734 -0.155 ----- 1.248 0.089 0.343 RESID 321 (E): 4.869 -0.078 ----- -0.234 0.964 0.056 RESID 322 (L): 9.339 0.293 ----- -2.346 2.377 0.266 RESID 323 (S): 8.255 0.041 ----- -0.146 -1.179 1.220 RESID 324 (P): ----- -0.334 ----- 2.972 -0.423 ----- RESID 325 (E): -2.383 0.085 ----- 1.044 0.535 -0.085 RESID 326 (Q): 3.912 0.028 ----- 1.139 1.390 -0.114 RESID 327 (R): 1.753 -0.211 ----- 0.920 0.675 0.137 RESID 328 (E): 0.456 -0.033 ----- 0.319 0.397 0.352 RESID 329 (S): -0.721 -0.089 ----- 0.861 -0.200 0.550 RESID 330 (L): 1.063 0.094 ----- 0.237 -0.284 -0.220 RESID 331 (K): 0.512 -0.079 ----- 0.831 0.683 0.022 RESID 332 (K): 1.332 -0.022 ----- 0.669 0.569 -0.048 RESID 333 (R): 1.930 -0.168 ----- 1.732 0.327 0.427 RESID 334 (L): -2.534 -0.173 ----- -0.478 -0.983 -0.362 RESID 335 (E): 3.405 -0.026 ----- 0.771 0.970 -0.228 RESID 336 (K): 2.166 -0.243 ----- 3.285 -0.019 -0.031 RESID 337 (L): -0.162 0.151 ----- -0.649 -0.049 -0.148 RESID 338 (E): 3.623 -0.160 ----- 1.220 -1.724 -0.305 RESID 339 (D): -2.838 0.006 ----- -0.318 1.593 -0.571 RESID 340 (K): 1.563 -0.180 ----- 0.904 -1.967 0.033 RESID 341 (G): 0.602 ----- ----- 0.155 ----- 0.124 RESID 342 (G): 3.114 ----- ----- -0.177 ----- 0.389 RESID 343 (N): 4.890 ----- ----- 0.058 -0.203 -0.056 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 107 Average Difference: -1.233 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 115 Average Difference: 0.010 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 108 Average Difference: -0.356 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 97 Average Difference: -0.028 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 107 Average Difference: -0.069 +/- 0.530 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 111.686 -1.629 RESID 232 (G): CA 45.411 45.411 44.392 1.019 RESID 232 (G): H 8.313 8.313 8.642 -0.329 RESID 233 (V): N 120.049 120.049 119.200 0.849 RESID 233 (V): HA 4.029 4.029 4.257 -0.228 RESID 233 (V): CA 62.498 62.498 61.722 0.776 RESID 233 (V): CB 32.687 32.687 33.715 -1.028 RESID 233 (V): H 7.866 7.866 7.942 -0.076 RESID 234 (F): N 124.212 124.212 123.953 0.259 RESID 234 (F): HA 4.617 4.617 4.886 -0.269 RESID 234 (F): CA 57.999 57.999 57.615 0.384 RESID 234 (F): CB 39.537 39.537 42.223 -2.686 RESID 234 (F): H 8.342 8.342 8.533 -0.191 RESID 235 (G): N 111.312 111.312 107.731 3.581 RESID 235 (G): CA 45.343 45.343 45.684 -0.341 RESID 235 (G): H 8.189 8.189 8.560 -0.371 RESID 236 (E): N 121.464 121.464 118.430 3.034 RESID 236 (E): HA 4.284 4.284 4.258 0.026 RESID 236 (E): CA 56.450 56.450 57.026 -0.576 RESID 236 (E): CB 30.569 30.569 29.628 0.941 RESID 236 (E): H 8.222 8.222 8.132 0.090 RESID 237 (R): N 124.006 124.006 119.420 4.586 RESID 237 (R): H 8.323 8.323 7.569 0.754 RESID 238 (P): CA 63.221 63.221 62.576 0.645 RESID 238 (P): CB 32.087 32.087 32.336 -0.249 RESID 239 (I): N 122.235 122.235 116.046 6.189 RESID 239 (I): HA 4.101 4.101 4.041 0.060 RESID 239 (I): CA 61.230 61.230 62.641 -1.411 RESID 239 (I): CB 38.860 38.860 38.049 0.811 RESID 239 (I): H 8.177 8.177 8.407 -0.230 RESID 240 (A): N 128.772 128.772 126.370 2.402 RESID 240 (A): CA 52.460 52.460 51.366 1.094 RESID 240 (A): CB 19.531 19.531 21.791 -2.260 RESID 240 (A): H 8.328 8.328 8.313 0.015 RESID 241 (N): N 119.442 119.442 117.172 2.270 RESID 241 (N): CA 53.467 53.467 52.638 0.829 RESID 241 (N): CB 39.348 39.348 40.312 -0.964 RESID 241 (N): H 8.422 8.422 8.445 -0.023 RESID 242 (T): N 114.938 114.938 113.625 1.313 RESID 242 (T): HA 4.307 4.307 4.396 -0.089 RESID 242 (T): CA 62.174 62.174 61.542 0.632 RESID 242 (T): CB 69.932 69.932 70.732 -0.800 RESID 242 (T): H 8.082 8.082 8.328 -0.246 RESID 243 (E): N 123.680 123.680 120.488 3.192 RESID 243 (E): HA 4.258 4.258 4.436 -0.178 RESID 243 (E): CA 56.781 56.781 55.631 1.150 RESID 243 (E): CB 30.249 30.249 31.673 -1.424 RESID 243 (E): H 8.371 8.371 8.165 0.206 RESID 244 (Y): N 122.144 122.144 120.691 1.453 RESID 244 (Y): HA 4.244 4.244 4.780 -0.536 RESID 244 (Y): CA 57.966 57.966 57.724 0.242 RESID 244 (Y): CB 38.905 38.905 40.430 -1.525 RESID 244 (Y): H 8.167 8.167 8.467 -0.300 RESID 245 (S): N 119.209 119.209 114.740 4.469 RESID 245 (S): HA 4.421 4.421 4.717 -0.296 RESID 245 (S): CA 58.339 58.339 57.321 1.018 RESID 245 (S): CB 64.151 64.151 64.781 -0.630 RESID 245 (S): H 8.212 8.212 8.549 -0.337 RESID 246 (G): N 111.084 111.084 108.432 2.652 RESID 246 (G): CA 45.462 45.462 45.156 0.306 RESID 246 (G): H 7.773 7.773 8.135 -0.362 RESID 247 (D): N 121.192 121.192 122.443 -1.251 RESID 247 (D): HA 4.572 4.572 4.520 0.052 RESID 247 (D): CA 54.485 54.485 54.548 -0.063 RESID 247 (D): CB 41.262 41.262 41.327 -0.065 RESID 247 (D): H 8.164 8.164 8.413 -0.249 RESID 248 (Y): N 121.775 121.775 119.334 2.441 RESID 248 (Y): HA 4.457 4.457 4.326 0.131 RESID 248 (Y): CA 58.297 58.297 58.947 -0.650 RESID 248 (Y): CB 38.680 38.680 38.979 -0.299 RESID 248 (Y): H 8.089 8.089 7.843 0.246 RESID 249 (A): N 125.380 125.380 118.283 7.097 RESID 249 (A): HA 4.533 4.533 4.642 -0.109 RESID 249 (A): CA 52.742 52.742 51.635 1.107 RESID 249 (A): CB 19.157 19.157 20.455 -1.298 RESID 249 (A): H 8.070 8.070 7.672 0.398 RESID 250 (Q): N 119.783 119.783 122.110 -2.327 RESID 250 (Q): HA 4.212 4.212 4.025 0.187 RESID 250 (Q): CA 56.009 56.009 58.336 -2.327 RESID 250 (Q): CB 29.327 29.327 28.940 0.387 RESID 250 (Q): H 8.104 8.104 8.735 -0.631 RESID 251 (R): N 123.242 123.242 118.027 5.215 RESID 251 (R): HA 4.286 4.286 4.336 -0.050 RESID 251 (R): H 8.201 8.201 8.229 -0.028 RESID 252 (D): HA 4.639 4.639 4.569 0.070 RESID 252 (D): CA 54.426 54.426 55.784 -1.358 RESID 252 (D): CB 41.970 41.970 39.900 2.070 RESID 253 (D): N 122.466 122.466 119.746 2.720 RESID 253 (D): HA 4.550 4.550 4.358 0.192 RESID 253 (D): CA 54.992 54.992 56.490 -1.498 RESID 253 (D): CB 41.071 41.071 39.938 1.133 RESID 253 (D): H 8.357 8.357 7.764 0.593 RESID 254 (A): N 123.795 123.795 121.703 2.092 RESID 254 (A): HA 4.255 4.255 4.145 0.110 RESID 254 (A): CA 53.297 53.297 53.886 -0.589 RESID 254 (A): CB 18.729 18.729 18.273 0.456 RESID 254 (A): H 8.163 8.163 7.765 0.398 RESID 255 (K): N 120.633 120.633 119.230 1.403 RESID 255 (K): HA 4.162 4.162 4.142 0.020 RESID 255 (K): CA 57.764 57.764 58.625 -0.861 RESID 255 (K): CB 32.685 32.685 32.594 0.091 RESID 255 (K): H 8.066 8.066 8.039 0.027 RESID 256 (D): N 120.534 120.534 119.544 0.990 RESID 256 (D): HA 4.534 4.534 4.666 -0.132 RESID 256 (D): CA 55.790 55.790 55.434 0.356 RESID 256 (D): H 8.256 8.256 7.948 0.308 RESID 257 (L): N 119.499 119.499 119.440 0.059 RESID 257 (L): HA 4.031 4.031 4.261 -0.230 RESID 257 (L): CA 56.320 56.320 56.504 -0.184 RESID 257 (L): CB 41.589 41.589 41.565 0.024 RESID 257 (L): H 8.090 8.090 7.384 0.706 RESID 258 (S): N 113.507 113.507 113.313 0.194 RESID 258 (S): HA 4.237 4.237 4.141 0.096 RESID 258 (S): CA 57.679 57.679 58.098 -0.419 RESID 258 (S): CB 63.566 63.566 62.861 0.705 RESID 258 (S): H 7.917 7.917 8.125 -0.208 RESID 259 (A): N 123.418 123.418 126.020 -2.602 RESID 259 (A): HA 4.345 4.345 4.379 -0.034 RESID 259 (A): CA 52.098 52.098 52.260 -0.162 RESID 259 (A): CB 19.396 19.396 20.041 -0.645 RESID 259 (A): H 7.027 7.027 7.464 -0.437 RESID 260 (K): N 121.080 121.080 121.975 -0.895 RESID 260 (K): HA 4.910 4.910 4.506 0.404 RESID 260 (K): CA 56.080 56.080 57.495 -1.415 RESID 260 (K): CB 33.089 33.089 32.789 0.300 RESID 260 (K): H 8.842 8.842 8.582 0.260 RESID 261 (I): N 120.615 120.615 124.127 -3.512 RESID 261 (I): HA 3.832 3.832 3.854 -0.022 RESID 261 (I): CA 65.344 65.344 65.086 0.258 RESID 261 (I): CB 38.132 38.132 37.645 0.487 RESID 261 (I): H 8.526 8.526 8.318 0.208 RESID 262 (E): N 124.074 124.074 118.327 5.747 RESID 262 (E): HA 3.987 3.987 3.896 0.091 RESID 262 (E): CA 59.694 59.694 58.169 1.525 RESID 262 (E): CB 29.039 29.039 28.916 0.123 RESID 262 (E): H 9.534 9.534 8.915 0.619 RESID 263 (S): N 115.833 115.833 112.481 3.352 RESID 263 (S): HA 4.349 4.349 4.338 0.011 RESID 263 (S): CA 60.178 60.178 59.107 1.071 RESID 263 (S): CB 64.041 64.041 63.689 0.352 RESID 263 (S): H 7.929 7.929 7.769 0.160 RESID 264 (M): N 120.055 120.055 120.366 -0.311 RESID 264 (M): HA 4.238 4.238 4.791 -0.553 RESID 264 (M): H 7.651 7.651 7.523 0.128 RESID 265 (N): N 116.108 116.108 120.247 -4.139 RESID 265 (N): HA 4.361 4.361 4.710 -0.349 RESID 265 (N): CA 54.272 54.272 53.209 1.063 RESID 265 (N): CB 37.620 37.620 36.235 1.385 RESID 265 (N): H 7.876 7.876 8.713 -0.837 RESID 266 (L): N 119.318 119.318 120.600 -1.282 RESID 266 (L): HA 4.399 4.399 4.486 -0.087 RESID 266 (L): CA 54.266 54.266 54.967 -0.701 RESID 266 (L): CB 43.892 43.892 42.820 1.072 RESID 266 (L): H 8.625 8.625 7.724 0.901 RESID 267 (S): N 120.886 120.886 116.608 4.278 RESID 267 (S): HA 4.206 4.206 4.409 -0.203 RESID 267 (S): CA 58.963 58.963 57.568 1.395 RESID 267 (S): CB 63.245 63.245 64.863 -1.618 RESID 267 (S): H 10.436 10.436 9.089 1.347 RESID 268 (A): N 125.713 125.713 129.327 -3.614 RESID 268 (A): HA 4.174 4.174 4.166 0.008 RESID 268 (A): CA 56.075 56.075 54.520 1.555 RESID 268 (A): CB 17.940 17.940 18.821 -0.881 RESID 268 (A): H 8.709 8.709 8.937 -0.228 RESID 269 (R): N 116.701 116.701 118.363 -1.662 RESID 269 (R): HA 4.103 4.103 4.108 -0.005 RESID 269 (R): CA 59.536 59.536 57.574 1.962 RESID 269 (R): CB 29.883 29.883 28.936 0.948 RESID 269 (R): H 8.452 8.452 7.846 0.606 RESID 270 (C): N 121.875 121.875 118.241 3.634 RESID 270 (C): HA 4.026 4.026 4.073 -0.047 RESID 270 (C): CA 62.503 62.503 63.505 -1.002 RESID 270 (C): CB 26.925 26.925 27.373 -0.448 RESID 270 (C): H 7.600 7.600 7.664 -0.064 RESID 271 (F): N 118.907 118.907 119.901 -0.994 RESID 271 (F): HA 3.780 3.780 4.132 -0.352 RESID 271 (F): CA 62.526 62.526 61.405 1.121 RESID 271 (F): CB 39.345 39.345 39.193 0.152 RESID 271 (F): H 8.982 8.982 7.725 1.257 RESID 272 (N): N 116.571 116.571 118.569 -1.998 RESID 272 (N): HA 4.214 4.214 4.440 -0.226 RESID 272 (N): CA 56.645 56.645 57.035 -0.390 RESID 272 (N): CB 38.451 38.451 38.658 -0.207 RESID 272 (N): H 8.791 8.791 8.532 0.259 RESID 273 (C): N 117.576 117.576 119.673 -2.097 RESID 273 (C): HA 4.189 4.189 3.995 0.194 RESID 273 (C): CA 62.465 62.465 63.366 -0.901 RESID 273 (C): CB 26.474 26.474 27.814 -1.340 RESID 273 (C): H 7.483 7.483 8.075 -0.592 RESID 274 (L): N 118.779 118.779 119.663 -0.884 RESID 274 (L): HA 3.983 3.983 3.809 0.174 RESID 274 (L): CA 56.598 56.598 57.631 -1.033 RESID 274 (L): CB 41.839 41.839 41.544 0.295 RESID 274 (L): H 7.122 7.122 7.768 -0.646 RESID 275 (D): N 121.170 121.170 116.848 4.322 RESID 275 (D): HA 4.084 4.084 4.127 -0.043 RESID 275 (D): CA 57.349 57.349 56.846 0.503 RESID 275 (D): CB 43.084 43.084 40.522 2.562 RESID 275 (D): H 8.736 8.736 8.313 0.423 RESID 276 (K): N 117.184 117.184 119.242 -2.058 RESID 276 (K): HA 4.042 4.042 4.104 -0.062 RESID 276 (K): CA 58.516 58.516 58.566 -0.050 RESID 276 (K): CB 32.087 32.087 32.717 -0.630 RESID 276 (K): H 7.873 7.873 7.420 0.453 RESID 277 (I): N 111.434 111.434 113.000 -1.566 RESID 277 (I): HA 4.553 4.553 4.150 0.403 RESID 277 (I): CA 61.255 61.255 62.252 -0.997 RESID 277 (I): CB 37.994 37.994 38.402 -0.408 RESID 277 (I): H 6.951 6.951 7.557 -0.606 RESID 278 (G): N 110.193 110.193 108.164 2.029 RESID 278 (G): CA 45.897 45.897 44.813 1.084 RESID 278 (G): H 7.704 7.704 7.516 0.188 RESID 279 (I): N 122.450 122.450 122.754 -0.304 RESID 279 (I): HA 3.902 3.902 3.925 -0.023 RESID 279 (I): CA 61.185 61.185 62.536 -1.351 RESID 279 (I): CB 36.251 36.251 36.821 -0.570 RESID 279 (I): H 7.428 7.428 7.940 -0.512 RESID 280 (K): N 127.058 127.058 123.902 3.156 RESID 280 (K): HA 4.335 4.335 4.167 0.168 RESID 280 (K): CA 57.172 57.172 56.131 1.041 RESID 280 (K): CB 28.810 28.810 33.458 -4.648 RESID 280 (K): H 9.492 9.492 8.939 0.553 RESID 281 (Y): N 121.504 121.504 116.758 4.746 RESID 281 (Y): HA 5.385 5.385 4.946 0.439 RESID 281 (Y): CA 56.978 56.978 57.278 -0.300 RESID 281 (Y): CB 42.226 42.226 41.075 1.151 RESID 281 (Y): H 9.048 9.048 7.768 1.280 RESID 282 (V): N 124.328 124.328 122.394 1.934 RESID 282 (V): HA 3.396 3.396 3.728 -0.332 RESID 282 (V): CA 67.157 67.157 66.864 0.293 RESID 282 (V): CB 32.199 32.199 31.567 0.632 RESID 282 (V): H 9.168 9.168 9.104 0.064 RESID 283 (G): N 104.049 104.049 106.798 -2.749 RESID 283 (G): CA 48.390 48.390 47.758 0.632 RESID 283 (G): H 8.949 8.949 8.855 0.094 RESID 284 (E): N 117.609 117.609 121.469 -3.860 RESID 284 (E): HA 3.900 3.900 4.269 -0.369 RESID 284 (E): CA 59.978 59.978 57.796 2.182 RESID 284 (E): CB 30.941 30.941 29.280 1.661 RESID 284 (E): H 7.669 7.669 7.706 -0.037 RESID 285 (L): N 116.945 116.945 121.845 -4.900 RESID 285 (L): HA 4.203 4.203 4.051 0.152 RESID 285 (L): CA 57.098 57.098 57.446 -0.348 RESID 285 (L): CB 42.620 42.620 42.127 0.493 RESID 285 (L): H 7.433 7.433 7.623 -0.190 RESID 286 (V): N 118.498 118.498 117.612 0.886 RESID 286 (V): HA 3.895 3.895 3.840 0.055 RESID 286 (V): CA 64.261 64.261 66.438 -2.177 RESID 286 (V): CB 31.886 31.886 32.231 -0.345 RESID 286 (V): H 6.921 6.921 8.133 -1.212 RESID 287 (L): N 116.687 116.687 119.677 -2.990 RESID 287 (L): HA 4.062 4.062 4.163 -0.101 RESID 287 (L): CA 55.996 55.996 56.429 -0.433 RESID 287 (L): CB 43.645 43.645 42.110 1.535 RESID 287 (L): H 6.993 6.993 7.981 -0.988 RESID 288 (M): N 120.843 120.843 119.830 1.013 RESID 288 (M): HA 4.402 4.402 4.224 0.178 RESID 288 (M): CA 56.789 56.789 55.501 1.288 RESID 288 (M): CB 34.830 34.830 31.184 3.646 RESID 288 (M): H 7.253 7.253 7.625 -0.372 RESID 289 (S): N 118.474 118.474 117.582 0.892 RESID 289 (S): HA 4.614 4.614 4.250 0.364 RESID 289 (S): CA 56.946 56.946 58.492 -1.546 RESID 289 (S): CB 65.642 65.642 64.554 1.088 RESID 289 (S): H 8.786 8.786 8.021 0.765 RESID 290 (E): N 122.996 122.996 123.730 -0.734 RESID 290 (E): HA 3.958 3.958 3.964 -0.006 RESID 290 (E): CA 60.482 60.482 60.117 0.365 RESID 290 (E): CB 30.011 30.011 29.738 0.272 RESID 290 (E): H 9.033 9.033 8.283 0.750 RESID 291 (E): N 117.079 117.079 118.208 -1.129 RESID 291 (E): HA 3.863 3.863 4.102 -0.239 RESID 291 (E): CA 59.707 59.707 59.348 0.359 RESID 291 (E): CB 29.375 29.375 29.162 0.213 RESID 291 (E): H 8.461 8.461 8.665 -0.204 RESID 292 (E): N 121.622 121.622 119.299 2.323 RESID 292 (E): HA 3.926 3.926 4.102 -0.176 RESID 292 (E): CA 59.165 59.165 58.599 0.566 RESID 292 (E): CB 30.127 30.127 29.398 0.729 RESID 292 (E): H 7.828 7.828 7.773 0.055 RESID 293 (L): N 122.422 122.422 121.704 0.718 RESID 293 (L): HA 4.163 4.163 4.132 0.031 RESID 293 (L): CA 58.416 58.416 57.911 0.505 RESID 293 (L): CB 42.603 42.603 42.135 0.468 RESID 293 (L): H 8.384 8.384 8.570 -0.186 RESID 294 (K): N 115.705 115.705 116.516 -0.811 RESID 294 (K): HA 3.818 3.818 3.951 -0.133 RESID 294 (K): CA 59.223 59.223 57.611 1.612 RESID 294 (K): CB 32.977 32.977 31.788 1.189 RESID 294 (K): H 8.196 8.196 8.564 -0.368 RESID 295 (G): N 105.521 105.521 106.086 -0.565 RESID 295 (G): CA 44.915 44.915 44.589 0.326 RESID 295 (G): H 7.477 7.477 7.713 -0.236 RESID 296 (V): N 124.484 124.484 118.964 5.520 RESID 296 (V): HA 3.688 3.688 3.975 -0.287 RESID 296 (V): CA 64.080 64.080 62.210 1.870 RESID 296 (V): CB 32.188 32.188 32.298 -0.110 RESID 296 (V): H 7.086 7.086 7.164 -0.078 RESID 297 (K): N 130.868 130.868 124.568 6.300 RESID 297 (K): HA 3.925 3.925 4.302 -0.377 RESID 297 (K): CA 58.613 58.613 57.727 0.886 RESID 297 (K): CB 32.168 32.168 32.659 -0.491 RESID 297 (K): H 8.373 8.373 8.745 -0.372 RESID 298 (N): N 117.231 117.231 117.097 0.134 RESID 298 (N): HA 4.310 4.310 4.846 -0.536 RESID 298 (N): CA 55.135 55.135 52.679 2.456 RESID 298 (N): CB 36.738 36.738 38.628 -1.890 RESID 298 (N): H 8.862 8.862 8.319 0.543 RESID 299 (M): N 122.013 122.013 120.115 1.898 RESID 299 (M): HA 4.637 4.637 4.288 0.349 RESID 299 (M): CA 56.056 56.056 56.191 -0.135 RESID 299 (M): CB 32.369 32.369 32.766 -0.397 RESID 299 (M): H 7.892 7.892 7.962 -0.070 RESID 300 (G): N 115.564 115.564 104.458 11.106 RESID 300 (G): H 8.060 8.060 7.836 0.224 RESID 301 (K): HA 4.080 4.080 4.030 0.050 RESID 301 (K): CA 60.049 60.049 58.865 1.184 RESID 301 (K): CB 32.865 32.865 32.389 0.476 RESID 302 (K): N 117.891 117.891 119.138 -1.247 RESID 302 (K): HA 4.229 4.229 4.127 0.102 RESID 302 (K): CA 59.946 59.946 59.623 0.323 RESID 302 (K): CB 32.163 32.163 31.985 0.178 RESID 302 (K): H 8.411 8.411 8.487 -0.076 RESID 303 (S): N 118.292 118.292 115.525 2.767 RESID 303 (S): HA 4.470 4.470 4.253 0.217 RESID 303 (S): CA 58.676 58.676 61.532 -2.856 RESID 303 (S): CB 64.022 64.022 63.103 0.919 RESID 303 (S): H 7.862 7.862 8.212 -0.350 RESID 304 (Y): N 124.601 124.601 123.125 1.476 RESID 304 (Y): HA 3.993 3.993 4.155 -0.162 RESID 304 (Y): CA 62.840 62.840 61.676 1.163 RESID 304 (Y): CB 38.111 38.111 38.636 -0.525 RESID 304 (Y): H 8.317 8.317 8.525 -0.208 RESID 305 (D): N 119.911 119.911 118.755 1.156 RESID 305 (D): HA 4.208 4.208 4.284 -0.076 RESID 305 (D): CA 57.475 57.475 58.091 -0.616 RESID 305 (D): CB 40.059 40.059 40.862 -0.803 RESID 305 (D): H 8.735 8.735 8.118 0.617 RESID 306 (E): N 121.824 121.824 119.518 2.306 RESID 306 (E): HA 4.087 4.087 4.064 0.023 RESID 306 (E): CA 59.651 59.651 58.784 0.867 RESID 306 (E): CB 29.867 29.867 29.351 0.516 RESID 306 (E): H 7.685 7.685 7.868 -0.183 RESID 307 (I): N 121.131 121.131 122.005 -0.874 RESID 307 (I): HA 3.573 3.573 3.515 0.058 RESID 307 (I): CA 64.250 64.250 64.984 -0.734 RESID 307 (I): CB 38.330 38.330 37.678 0.652 RESID 307 (I): H 7.913 7.913 8.358 -0.445 RESID 308 (A): N 123.780 123.780 120.472 3.308 RESID 308 (A): HA 4.275 4.275 3.772 0.503 RESID 308 (A): CA 55.502 55.502 55.036 0.466 RESID 308 (A): CB 17.311 17.311 17.978 -0.667 RESID 308 (A): H 8.841 8.841 8.245 0.596 RESID 309 (E): N 120.518 120.518 118.932 1.586 RESID 309 (E): HA 4.051 4.051 4.071 -0.020 RESID 309 (E): CA 59.445 59.445 58.950 0.495 RESID 309 (E): CB 29.561 29.561 29.518 0.043 RESID 309 (E): H 8.063 8.063 8.180 -0.117 RESID 310 (K): N 120.455 120.455 120.311 0.144 RESID 310 (K): HA 4.171 4.171 4.079 0.092 RESID 310 (K): CA 58.771 58.771 59.057 -0.286 RESID 310 (K): CB 32.029 32.029 32.130 -0.101 RESID 310 (K): H 7.838 7.838 8.306 -0.468 RESID 311 (L): N 120.772 120.772 120.442 0.330 RESID 311 (L): HA 3.955 3.955 3.975 -0.021 RESID 311 (L): CA 58.484 58.484 57.634 0.850 RESID 311 (L): CB 39.768 39.768 41.276 -1.508 RESID 311 (L): H 8.711 8.711 8.201 0.510 RESID 312 (N): N 118.930 118.930 117.505 1.425 RESID 312 (N): HA 4.061 4.061 4.430 -0.369 RESID 312 (N): CA 57.788 57.788 55.794 1.994 RESID 312 (N): CB 39.052 39.052 38.306 0.746 RESID 312 (N): H 7.885 7.885 8.020 -0.135 RESID 313 (D): N 122.333 122.333 119.721 2.612 RESID 313 (D): HA 4.357 4.357 4.443 -0.086 RESID 313 (D): CA 57.478 57.478 56.412 1.066 RESID 313 (D): CB 40.747 40.747 40.726 0.021 RESID 313 (D): H 8.239 8.239 8.050 0.189 RESID 314 (L): N 119.010 119.010 118.780 0.230 RESID 314 (L): HA 4.259 4.259 4.104 0.155 RESID 314 (L): CA 55.795 55.795 56.467 -0.672 RESID 314 (L): CB 43.881 43.881 42.563 1.318 RESID 314 (L): H 7.614 7.614 7.499 0.115 RESID 315 (G): N 104.954 104.954 103.325 1.629 RESID 315 (G): CA 44.069 44.069 44.925 -0.856 RESID 315 (G): H 7.692 7.692 7.883 -0.191 RESID 316 (Y): N 119.450 119.450 122.200 -2.750 RESID 316 (Y): HA 4.719 4.719 5.034 -0.315 RESID 316 (Y): CA 55.137 55.137 54.481 0.656 RESID 316 (Y): CB 40.190 40.190 40.571 -0.381 RESID 316 (Y): H 7.928 7.928 7.631 0.297 RESID 317 (P): HA 4.320 4.320 4.249 0.071 RESID 317 (P): CA 62.821 62.821 62.339 0.482 RESID 317 (P): CB 31.673 31.673 32.346 -0.673 RESID 318 (V): N 123.901 123.901 125.032 -1.131 RESID 318 (V): HA 3.827 3.827 2.921 0.906 RESID 318 (V): CA 64.988 64.988 64.273 0.715 RESID 318 (V): CB 31.780 31.780 31.965 -0.185 RESID 318 (V): H 9.153 9.153 7.911 1.242 RESID 319 (G): N 115.851 115.851 115.844 0.007 RESID 319 (G): CA 45.032 45.032 44.892 0.140 RESID 319 (G): H 9.247 9.247 8.879 0.368 RESID 320 (T): N 119.753 119.753 116.728 3.025 RESID 320 (T): HA 4.166 4.166 4.245 -0.079 RESID 320 (T): CA 64.537 64.537 63.830 0.707 RESID 320 (T): CB 69.713 69.713 69.407 0.306 RESID 320 (T): H 8.026 8.026 7.871 0.155 RESID 321 (E): N 129.217 129.217 126.447 2.770 RESID 321 (E): HA 4.462 4.462 4.562 -0.100 RESID 321 (E): CA 55.825 55.825 55.929 -0.104 RESID 321 (E): CB 30.777 30.777 30.829 -0.052 RESID 321 (E): H 8.775 8.775 8.713 0.062 RESID 322 (L): N 127.196 127.196 126.731 0.465 RESID 322 (L): HA 4.585 4.585 4.665 -0.080 RESID 322 (L): CA 54.328 54.328 55.453 -1.125 RESID 322 (L): CB 43.890 43.890 42.925 0.965 RESID 322 (L): H 8.497 8.497 8.455 0.042 RESID 323 (S): N 121.633 121.633 114.677 6.956 RESID 323 (S): HA 4.738 4.738 4.661 0.077 RESID 323 (S): CA 56.957 56.957 57.541 -0.584 RESID 323 (S): CB 62.654 62.654 63.997 -1.343 RESID 323 (S): H 9.063 9.063 8.095 0.968 RESID 324 (P): HA 4.207 4.207 4.632 -0.425 RESID 324 (P): CA 66.415 66.415 63.001 3.414 RESID 324 (P): CB 31.582 31.582 31.047 0.534 RESID 325 (E): N 118.015 118.015 120.976 -2.961 RESID 325 (E): HA 4.104 4.104 3.935 0.169 RESID 325 (E): CA 60.257 60.257 59.312 0.945 RESID 325 (E): CB 29.004 29.004 28.846 0.157 RESID 325 (E): H 8.816 8.816 8.103 0.713 RESID 326 (Q): N 122.150 122.150 117.498 4.652 RESID 326 (Q): HA 4.087 4.087 4.014 0.073 RESID 326 (Q): CA 58.867 58.867 58.087 0.780 RESID 326 (Q): CB 29.481 29.481 28.354 1.127 RESID 326 (Q): H 7.906 7.906 8.353 -0.447 RESID 327 (R): N 121.206 121.206 119.346 1.860 RESID 327 (R): HA 3.748 3.748 4.003 -0.255 RESID 327 (R): CA 60.546 60.546 59.100 1.446 RESID 327 (R): CB 30.358 30.358 29.819 0.539 RESID 327 (R): H 8.752 8.752 8.221 0.531 RESID 328 (E): N 119.292 119.292 119.693 -0.401 RESID 328 (E): HA 4.045 4.045 4.100 -0.055 RESID 328 (E): CA 59.383 59.383 59.179 0.204 RESID 328 (E): CB 29.376 29.376 28.767 0.609 RESID 328 (E): H 8.134 8.134 7.960 0.174 RESID 329 (S): N 114.822 114.822 116.369 -1.547 RESID 329 (S): HA 4.153 4.153 4.187 -0.034 RESID 329 (S): CA 61.575 61.575 60.912 0.663 RESID 329 (S): CB 62.999 62.999 62.905 0.094 RESID 329 (S): H 8.019 8.019 7.563 0.456 RESID 330 (L): N 124.262 124.262 123.503 0.759 RESID 330 (L): HA 4.088 4.088 3.982 0.106 RESID 330 (L): CA 58.055 58.055 58.094 -0.039 RESID 330 (L): CB 41.531 41.531 41.662 -0.131 RESID 330 (L): H 8.065 8.065 7.673 0.392 RESID 331 (K): N 119.787 119.787 119.306 0.481 RESID 331 (K): HA 3.777 3.777 3.963 -0.186 RESID 331 (K): CA 60.542 60.542 59.398 1.144 RESID 331 (K): CB 32.460 32.460 31.933 0.527 RESID 331 (K): H 8.301 8.301 8.028 0.273 RESID 332 (K): N 118.371 118.371 118.945 -0.574 RESID 332 (K): HA 4.051 4.051 4.104 -0.053 RESID 332 (K): CA 59.287 59.287 58.808 0.479 RESID 332 (K): CB 32.330 32.330 31.942 0.388 RESID 332 (K): H 7.949 7.949 7.570 0.379 RESID 333 (R): N 121.162 121.162 120.150 1.012 RESID 333 (R): HA 3.996 3.996 4.067 -0.071 RESID 333 (R): CA 59.384 59.384 59.203 0.180 RESID 333 (R): CB 30.267 30.267 30.196 0.071 RESID 333 (R): H 7.861 7.861 8.038 -0.177 RESID 334 (L): N 119.003 119.003 119.598 -0.595 RESID 334 (L): HA 3.809 3.809 4.009 -0.200 RESID 334 (L): CA 57.483 57.483 58.086 -0.603 RESID 334 (L): CB 40.927 40.927 41.978 -1.052 RESID 334 (L): H 8.147 8.147 8.430 -0.283 RESID 335 (E): N 120.234 120.234 119.113 1.121 RESID 335 (E): HA 4.012 4.012 4.001 0.011 RESID 335 (E): CA 59.212 59.212 59.482 -0.270 RESID 335 (E): CB 29.659 29.659 29.370 0.289 RESID 335 (E): H 7.987 7.987 7.855 0.132 RESID 336 (K): N 118.859 118.859 117.762 1.097 RESID 336 (K): HA 4.222 4.222 4.208 0.014 RESID 336 (K): CA 57.780 57.780 57.010 0.770 RESID 336 (K): CB 32.314 32.314 31.971 0.343 RESID 336 (K): H 7.516 7.516 7.754 -0.238 RESID 337 (L): N 120.668 120.668 118.999 1.669 RESID 337 (L): HA 4.112 4.112 3.975 0.137 RESID 337 (L): CA 56.784 56.784 57.795 -1.011 RESID 337 (L): CB 41.913 41.913 41.413 0.500 RESID 337 (L): H 7.502 7.502 7.565 -0.063 RESID 338 (E): N 118.940 118.940 120.096 -1.156 RESID 338 (E): HA 4.324 4.324 3.990 0.334 RESID 338 (E): CA 56.672 56.672 59.313 -2.641 RESID 338 (E): CB 30.780 30.780 29.305 1.475 RESID 338 (E): H 7.670 7.670 8.146 -0.476 RESID 339 (D): N 122.178 122.178 117.912 4.266 RESID 339 (D): HA 4.626 4.626 4.529 0.097 RESID 339 (D): CA 54.801 54.801 55.941 -1.140 RESID 339 (D): CB 41.251 41.251 41.006 0.245 RESID 339 (D): H 8.042 8.042 7.962 0.080 RESID 340 (K): N 122.889 122.889 118.147 4.742 RESID 340 (K): HA 4.371 4.371 4.402 -0.031 RESID 340 (K): CA 56.560 56.560 55.820 0.740 RESID 340 (K): CB 32.807 32.807 33.029 -0.223 RESID 340 (K): H 8.309 8.309 7.409 0.900 RESID 341 (G): N 110.423 110.423 107.643 2.780 RESID 341 (G): CA 45.586 45.586 44.925 0.661 RESID 341 (G): H 8.452 8.452 7.634 0.818 RESID 342 (G): N 109.655 109.655 105.402 4.253 RESID 342 (G): CA 45.463 45.463 45.777 -0.314 RESID 342 (G): H 8.305 8.305 8.670 -0.365 RESID 343 (N): N 119.720 119.720 118.828 0.892 RESID 343 (N): CA 53.210 53.210 52.248 0.962 RESID 343 (N): CB 39.578 39.578 41.520 -1.942 RESID 343 (N): H 8.364 8.364 8.020 0.344 N HA C CA CB H RESID 233 (V): 0.849 -0.228 ----- 0.776 -1.028 -0.076 RESID 234 (F): 0.259 -0.269 ----- 0.384 -2.686 -0.191 RESID 235 (G): 3.581 ----- ----- -0.341 ----- -0.371 RESID 236 (E): 3.034 0.026 ----- -0.576 0.941 0.090 RESID 237 (R): 4.586 ----- ----- ----- ----- 0.754 RESID 238 (P): ----- ----- ----- 0.645 -0.249 ----- RESID 239 (I): 6.189 0.060 ----- -1.411 0.811 -0.230 RESID 240 (A): 2.402 ----- ----- 1.094 -2.260 0.015 RESID 241 (N): 2.270 ----- ----- 0.829 -0.964 -0.023 RESID 242 (T): 1.313 -0.089 ----- 0.632 -0.800 -0.246 RESID 243 (E): 3.192 -0.178 ----- 1.150 -1.424 0.206 RESID 244 (Y): 1.453 -0.536 ----- 0.242 -1.525 -0.300 RESID 245 (S): 4.469 -0.296 ----- 1.018 -0.630 -0.337 RESID 246 (G): 2.652 ----- ----- 0.306 ----- -0.362 RESID 247 (D): -1.251 0.052 ----- -0.063 -0.065 -0.249 RESID 248 (Y): 2.441 0.131 ----- -0.650 -0.299 0.246 RESID 249 (A): 7.097 -0.109 ----- 1.107 -1.298 0.398 RESID 250 (Q): -2.327 0.187 ----- -2.327 0.387 -0.631 RESID 251 (R): 5.215 -0.050 ----- ----- ----- -0.028 RESID 252 (D): ----- 0.070 ----- -1.358 2.070 ----- RESID 253 (D): 2.720 0.192 ----- -1.498 1.133 0.593 RESID 254 (A): 2.092 0.110 ----- -0.589 0.456 0.398 RESID 255 (K): 1.403 0.020 ----- -0.861 0.091 0.027 RESID 256 (D): 0.990 -0.132 ----- 0.356 ----- 0.308 RESID 257 (L): 0.059 -0.230 ----- -0.184 0.024 0.706 RESID 258 (S): 0.194 0.096 ----- -0.419 0.705 -0.208 RESID 259 (A): -2.602 -0.034 ----- -0.162 -0.645 -0.437 RESID 260 (K): -0.895 0.404 ----- -1.415 0.300 0.260 RESID 261 (I): -3.512 -0.022 ----- 0.258 0.487 0.208 RESID 262 (E): 5.747 0.091 ----- 1.525 0.123 0.619 RESID 263 (S): 3.352 0.011 ----- 1.071 0.352 0.160 RESID 264 (M): -0.311 -0.553 ----- ----- ----- 0.128 RESID 265 (N): -4.139 -0.349 ----- 1.063 1.385 -0.837 RESID 266 (L): -1.282 -0.087 ----- -0.701 1.072 0.901 RESID 267 (S): 4.278 -0.203 ----- 1.395 -1.618 1.347 RESID 268 (A): -3.614 0.008 ----- 1.555 -0.881 -0.228 RESID 269 (R): -1.662 -0.005 ----- 1.962 0.948 0.606 RESID 270 (C): 3.634 -0.047 ----- -1.002 -0.448 -0.064 RESID 271 (F): -0.994 -0.352 ----- 1.121 0.152 1.257 RESID 272 (N): -1.998 -0.226 ----- -0.390 -0.207 0.259 RESID 273 (C): -2.097 0.194 ----- -0.901 -1.340 -0.592 RESID 274 (L): -0.884 0.174 ----- -1.033 0.295 -0.646 RESID 275 (D): 4.322 -0.043 ----- 0.503 2.562 0.423 RESID 276 (K): -2.058 -0.062 ----- -0.050 -0.630 0.453 RESID 277 (I): -1.566 0.403 ----- -0.997 -0.408 -0.606 RESID 278 (G): 2.029 ----- ----- 1.084 ----- 0.188 RESID 279 (I): -0.304 -0.023 ----- -1.351 -0.570 -0.512 RESID 280 (K): 3.156 0.168 ----- 1.041 -4.648 0.553 RESID 281 (Y): 4.746 0.439 ----- -0.300 1.151 1.280 RESID 282 (V): 1.934 -0.332 ----- 0.293 0.632 0.064 RESID 283 (G): -2.749 ----- ----- 0.632 ----- 0.094 RESID 284 (E): -3.860 -0.369 ----- 2.182 1.661 -0.037 RESID 285 (L): -4.900 0.152 ----- -0.348 0.493 -0.190 RESID 286 (V): 0.886 0.055 ----- -2.177 -0.345 -1.212 RESID 287 (L): -2.990 -0.101 ----- -0.433 1.535 -0.988 RESID 288 (M): 1.013 0.178 ----- 1.288 3.646 -0.372 RESID 289 (S): 0.892 0.364 ----- -1.546 1.088 0.765 RESID 290 (E): -0.734 -0.006 ----- 0.365 0.272 0.750 RESID 291 (E): -1.129 -0.239 ----- 0.359 0.213 -0.204 RESID 292 (E): 2.323 -0.176 ----- 0.566 0.729 0.055 RESID 293 (L): 0.718 0.031 ----- 0.505 0.468 -0.186 RESID 294 (K): -0.811 -0.133 ----- 1.612 1.189 -0.368 RESID 295 (G): -0.565 ----- ----- 0.326 ----- -0.236 RESID 296 (V): 5.520 -0.287 ----- 1.870 -0.110 -0.078 RESID 297 (K): 6.300 -0.377 ----- 0.886 -0.491 -0.372 RESID 298 (N): 0.134 -0.536 ----- 2.456 -1.890 0.543 RESID 299 (M): 1.898 0.349 ----- -0.135 -0.397 -0.070 RESID 300 (G): 11.106 ----- ----- ----- ----- 0.224 RESID 301 (K): ----- 0.050 ----- 1.184 0.476 ----- RESID 302 (K): -1.247 0.102 ----- 0.323 0.178 -0.076 RESID 303 (S): 2.767 0.217 ----- -2.856 0.919 -0.350 RESID 304 (Y): 1.476 -0.162 ----- 1.163 -0.525 -0.208 RESID 305 (D): 1.156 -0.076 ----- -0.616 -0.803 0.617 RESID 306 (E): 2.306 0.023 ----- 0.867 0.516 -0.183 RESID 307 (I): -0.874 0.058 ----- -0.734 0.652 -0.445 RESID 308 (A): 3.308 0.503 ----- 0.466 -0.667 0.596 RESID 309 (E): 1.586 -0.020 ----- 0.495 0.043 -0.117 RESID 310 (K): 0.144 0.092 ----- -0.286 -0.101 -0.468 RESID 311 (L): 0.330 -0.021 ----- 0.850 -1.508 0.510 RESID 312 (N): 1.425 -0.369 ----- 1.994 0.746 -0.135 RESID 313 (D): 2.612 -0.086 ----- 1.066 0.021 0.189 RESID 314 (L): 0.230 0.155 ----- -0.672 1.318 0.115 RESID 315 (G): 1.629 ----- ----- -0.856 ----- -0.191 RESID 316 (Y): -2.750 -0.315 ----- 0.656 -0.381 0.297 RESID 317 (P): ----- 0.071 ----- 0.482 -0.673 ----- RESID 318 (V): -1.131 0.906 ----- 0.715 -0.185 1.242 RESID 319 (G): 0.007 ----- ----- 0.140 ----- 0.368 RESID 320 (T): 3.025 -0.079 ----- 0.707 0.306 0.155 RESID 321 (E): 2.770 -0.100 ----- -0.104 -0.052 0.062 RESID 322 (L): 0.465 -0.080 ----- -1.125 0.965 0.042 RESID 323 (S): 6.956 0.077 ----- -0.584 -1.343 0.968 RESID 324 (P): ----- -0.425 ----- 3.414 0.534 ----- RESID 325 (E): -2.961 0.169 ----- 0.945 0.157 0.713 RESID 326 (Q): 4.652 0.073 ----- 0.780 1.127 -0.447 RESID 327 (R): 1.860 -0.255 ----- 1.446 0.539 0.531 RESID 328 (E): -0.401 -0.055 ----- 0.204 0.609 0.174 RESID 329 (S): -1.547 -0.034 ----- 0.663 0.094 0.456 RESID 330 (L): 0.759 0.106 ----- -0.039 -0.131 0.392 RESID 331 (K): 0.481 -0.186 ----- 1.144 0.527 0.273 RESID 332 (K): -0.574 -0.053 ----- 0.479 0.388 0.379 RESID 333 (R): 1.012 -0.071 ----- 0.180 0.071 -0.177 RESID 334 (L): -0.595 -0.200 ----- -0.603 -1.052 -0.283 RESID 335 (E): 1.121 0.011 ----- -0.270 0.289 0.132 RESID 336 (K): 1.097 0.014 ----- 0.770 0.343 -0.238 RESID 337 (L): 1.669 0.137 ----- -1.011 0.500 -0.063 RESID 338 (E): -1.156 0.334 ----- -2.641 1.475 -0.476 RESID 339 (D): 4.266 0.097 ----- -1.140 0.245 0.080 RESID 340 (K): 4.742 -0.031 ----- 0.740 -0.223 0.900 RESID 341 (G): 2.780 ----- ----- 0.661 ----- 0.818 RESID 342 (G): 4.253 ----- ----- -0.314 ----- -0.365 RESID 343 (N): 0.892 ----- ----- 0.962 -1.942 0.344 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 107 Average Difference: -1.123 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 115 Average Difference: 0.018 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 108 Average Difference: -0.203 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 97 Average Difference: -0.031 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 107 Average Difference: -0.086 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 108.182 1.875 RESID 232 (G): CA 45.411 45.411 45.148 0.263 RESID 232 (G): H 8.313 8.313 8.021 0.292 RESID 233 (V): N 120.049 120.049 121.958 -1.909 RESID 233 (V): HA 4.029 4.029 4.189 -0.160 RESID 233 (V): CA 62.498 62.498 63.490 -0.992 RESID 233 (V): CB 32.687 32.687 31.647 1.040 RESID 233 (V): H 7.866 7.866 7.910 -0.044 RESID 234 (F): N 124.212 124.212 126.518 -2.306 RESID 234 (F): HA 4.617 4.617 4.949 -0.332 RESID 234 (F): CA 57.999 57.999 57.681 0.318 RESID 234 (F): CB 39.537 39.537 40.878 -1.341 RESID 234 (F): H 8.342 8.342 8.455 -0.113 RESID 235 (G): N 111.312 111.312 111.224 0.088 RESID 235 (G): CA 45.343 45.343 44.148 1.195 RESID 235 (G): H 8.189 8.189 7.925 0.264 RESID 236 (E): N 121.464 121.464 119.286 2.178 RESID 236 (E): HA 4.284 4.284 4.875 -0.591 RESID 236 (E): CA 56.450 56.450 55.670 0.779 RESID 236 (E): CB 30.569 30.569 31.829 -1.260 RESID 236 (E): H 8.222 8.222 8.604 -0.382 RESID 237 (R): N 124.006 124.006 123.272 0.734 RESID 237 (R): H 8.323 8.323 8.622 -0.299 RESID 238 (P): CA 63.221 63.221 64.003 -0.782 RESID 238 (P): CB 32.087 32.087 31.816 0.271 RESID 239 (I): N 122.235 122.235 113.988 8.247 RESID 239 (I): HA 4.101 4.101 3.775 0.326 RESID 239 (I): CA 61.230 61.230 61.651 -0.421 RESID 239 (I): CB 38.860 38.860 36.105 2.755 RESID 239 (I): H 8.177 8.177 7.839 0.338 RESID 240 (A): N 128.772 128.772 123.408 5.364 RESID 240 (A): CA 52.460 52.460 51.798 0.662 RESID 240 (A): CB 19.531 19.531 20.794 -1.262 RESID 240 (A): H 8.328 8.328 7.878 0.450 RESID 241 (N): N 119.442 119.442 119.421 0.021 RESID 241 (N): CA 53.467 53.467 52.946 0.521 RESID 241 (N): CB 39.348 39.348 40.807 -1.459 RESID 241 (N): H 8.422 8.422 8.729 -0.307 RESID 242 (T): N 114.938 114.938 113.100 1.838 RESID 242 (T): HA 4.307 4.307 4.546 -0.239 RESID 242 (T): CA 62.174 62.174 62.030 0.144 RESID 242 (T): CB 69.932 69.932 70.857 -0.925 RESID 242 (T): H 8.082 8.082 8.305 -0.223 RESID 243 (E): N 123.680 123.680 119.776 3.904 RESID 243 (E): HA 4.258 4.258 4.399 -0.141 RESID 243 (E): CA 56.781 56.781 55.833 0.948 RESID 243 (E): CB 30.249 30.249 31.576 -1.327 RESID 243 (E): H 8.371 8.371 8.420 -0.049 RESID 244 (Y): N 122.144 122.144 121.441 0.703 RESID 244 (Y): HA 4.244 4.244 4.765 -0.521 RESID 244 (Y): CA 57.966 57.966 57.590 0.376 RESID 244 (Y): CB 38.905 38.905 39.459 -0.554 RESID 244 (Y): H 8.167 8.167 8.284 -0.117 RESID 245 (S): N 119.209 119.209 114.926 4.283 RESID 245 (S): HA 4.421 4.421 4.346 0.075 RESID 245 (S): CA 58.339 58.339 59.452 -1.113 RESID 245 (S): CB 64.151 64.151 63.801 0.350 RESID 245 (S): H 8.212 8.212 8.046 0.166 RESID 246 (G): N 111.084 111.084 109.012 2.072 RESID 246 (G): CA 45.462 45.462 44.439 1.023 RESID 246 (G): H 7.773 7.773 7.586 0.187 RESID 247 (D): N 121.192 121.192 119.693 1.499 RESID 247 (D): HA 4.572 4.572 4.311 0.261 RESID 247 (D): CA 54.485 54.485 54.466 0.019 RESID 247 (D): CB 41.262 41.262 42.012 -0.750 RESID 247 (D): H 8.164 8.164 8.383 -0.219 RESID 248 (Y): N 121.775 121.775 119.729 2.046 RESID 248 (Y): HA 4.457 4.457 4.255 0.202 RESID 248 (Y): CA 58.297 58.297 58.561 -0.264 RESID 248 (Y): CB 38.680 38.680 38.484 0.196 RESID 248 (Y): H 8.089 8.089 7.891 0.198 RESID 249 (A): N 125.380 125.380 120.745 4.635 RESID 249 (A): HA 4.533 4.533 4.068 0.465 RESID 249 (A): CA 52.742 52.742 52.254 0.488 RESID 249 (A): CB 19.157 19.157 17.666 1.491 RESID 249 (A): H 8.070 8.070 8.057 0.013 RESID 250 (Q): N 119.783 119.783 119.185 0.598 RESID 250 (Q): HA 4.212 4.212 4.280 -0.068 RESID 250 (Q): CA 56.009 56.009 55.955 0.054 RESID 250 (Q): CB 29.327 29.327 27.568 1.759 RESID 250 (Q): H 8.104 8.104 8.543 -0.439 RESID 251 (R): N 123.242 123.242 122.416 0.826 RESID 251 (R): HA 4.286 4.286 4.588 -0.302 RESID 251 (R): H 8.201 8.201 7.996 0.205 RESID 252 (D): HA 4.639 4.639 4.457 0.182 RESID 252 (D): CA 54.426 54.426 56.109 -1.683 RESID 252 (D): CB 41.970 41.970 40.601 1.369 RESID 253 (D): N 122.466 122.466 119.621 2.845 RESID 253 (D): HA 4.550 4.550 4.422 0.128 RESID 253 (D): CA 54.992 54.992 55.832 -0.840 RESID 253 (D): CB 41.071 41.071 39.840 1.231 RESID 253 (D): H 8.357 8.357 8.529 -0.172 RESID 254 (A): N 123.795 123.795 121.714 2.081 RESID 254 (A): HA 4.255 4.255 4.153 0.102 RESID 254 (A): CA 53.297 53.297 53.728 -0.431 RESID 254 (A): CB 18.729 18.729 18.259 0.470 RESID 254 (A): H 8.163 8.163 7.822 0.341 RESID 255 (K): N 120.633 120.633 119.553 1.080 RESID 255 (K): HA 4.162 4.162 4.103 0.059 RESID 255 (K): CA 57.764 57.764 58.286 -0.522 RESID 255 (K): CB 32.685 32.685 32.429 0.256 RESID 255 (K): H 8.066 8.066 7.944 0.122 RESID 256 (D): N 120.534 120.534 119.602 0.932 RESID 256 (D): HA 4.534 4.534 4.633 -0.099 RESID 256 (D): CA 55.790 55.790 55.373 0.417 RESID 256 (D): H 8.256 8.256 7.884 0.372 RESID 257 (L): N 119.499 119.499 119.630 -0.131 RESID 257 (L): HA 4.031 4.031 4.211 -0.180 RESID 257 (L): CA 56.320 56.320 56.377 -0.057 RESID 257 (L): CB 41.589 41.589 41.330 0.259 RESID 257 (L): H 8.090 8.090 7.390 0.700 RESID 258 (S): N 113.507 113.507 114.337 -0.830 RESID 258 (S): HA 4.237 4.237 4.121 0.116 RESID 258 (S): CA 57.679 57.679 58.907 -1.228 RESID 258 (S): CB 63.566 63.566 62.920 0.646 RESID 258 (S): H 7.917 7.917 7.881 0.036 RESID 259 (A): N 123.418 123.418 124.971 -1.553 RESID 259 (A): HA 4.345 4.345 4.457 -0.112 RESID 259 (A): CA 52.098 52.098 51.847 0.251 RESID 259 (A): CB 19.396 19.396 19.778 -0.382 RESID 259 (A): H 7.027 7.027 7.556 -0.529 RESID 260 (K): N 121.080 121.080 120.967 0.113 RESID 260 (K): HA 4.910 4.910 4.516 0.394 RESID 260 (K): CA 56.080 56.080 57.254 -1.174 RESID 260 (K): CB 33.089 33.089 32.598 0.491 RESID 260 (K): H 8.842 8.842 8.647 0.195 RESID 261 (I): N 120.615 120.615 124.387 -3.772 RESID 261 (I): HA 3.832 3.832 3.876 -0.044 RESID 261 (I): CA 65.344 65.344 65.089 0.255 RESID 261 (I): CB 38.132 38.132 37.775 0.357 RESID 261 (I): H 8.526 8.526 8.141 0.385 RESID 262 (E): N 124.074 124.074 119.622 4.452 RESID 262 (E): HA 3.987 3.987 3.857 0.130 RESID 262 (E): CA 59.694 59.694 58.338 1.356 RESID 262 (E): CB 29.039 29.039 28.156 0.883 RESID 262 (E): H 9.534 9.534 8.841 0.693 RESID 263 (S): N 115.833 115.833 113.869 1.964 RESID 263 (S): HA 4.349 4.349 4.334 0.015 RESID 263 (S): CA 60.178 60.178 59.948 0.230 RESID 263 (S): CB 64.041 64.041 62.939 1.102 RESID 263 (S): H 7.929 7.929 7.789 0.140 RESID 264 (M): N 120.055 120.055 118.079 1.976 RESID 264 (M): HA 4.238 4.238 4.652 -0.414 RESID 264 (M): H 7.651 7.651 7.510 0.141 RESID 265 (N): N 116.108 116.108 115.090 1.018 RESID 265 (N): HA 4.361 4.361 4.309 0.052 RESID 265 (N): CA 54.272 54.272 54.073 0.199 RESID 265 (N): CB 37.620 37.620 36.357 1.263 RESID 265 (N): H 7.876 7.876 7.862 0.014 RESID 266 (L): N 119.318 119.318 118.082 1.236 RESID 266 (L): HA 4.399 4.399 4.345 0.054 RESID 266 (L): CA 54.266 54.266 55.164 -0.898 RESID 266 (L): CB 43.892 43.892 42.484 1.408 RESID 266 (L): H 8.625 8.625 7.978 0.647 RESID 267 (S): N 120.886 120.886 116.680 4.206 RESID 267 (S): HA 4.206 4.206 4.338 -0.132 RESID 267 (S): CA 58.963 58.963 57.836 1.127 RESID 267 (S): CB 63.245 63.245 64.686 -1.441 RESID 267 (S): H 10.436 10.436 8.926 1.510 RESID 268 (A): N 125.713 125.713 130.152 -4.439 RESID 268 (A): HA 4.174 4.174 4.180 -0.006 RESID 268 (A): CA 56.075 56.075 54.966 1.109 RESID 268 (A): CB 17.940 17.940 18.805 -0.865 RESID 268 (A): H 8.709 8.709 9.004 -0.295 RESID 269 (R): N 116.701 116.701 118.325 -1.624 RESID 269 (R): HA 4.103 4.103 4.090 0.013 RESID 269 (R): CA 59.536 59.536 59.036 0.500 RESID 269 (R): CB 29.883 29.883 29.373 0.510 RESID 269 (R): H 8.452 8.452 7.994 0.458 RESID 270 (C): N 121.875 121.875 118.336 3.539 RESID 270 (C): HA 4.026 4.026 4.298 -0.272 RESID 270 (C): CA 62.503 62.503 62.659 -0.156 RESID 270 (C): CB 26.925 26.925 27.416 -0.492 RESID 270 (C): H 7.600 7.600 7.995 -0.395 RESID 271 (F): N 118.907 118.907 119.922 -1.015 RESID 271 (F): HA 3.780 3.780 4.109 -0.329 RESID 271 (F): CA 62.526 62.526 61.226 1.300 RESID 271 (F): CB 39.345 39.345 39.149 0.196 RESID 271 (F): H 8.982 8.982 8.383 0.599 RESID 272 (N): N 116.571 116.571 118.719 -2.148 RESID 272 (N): HA 4.214 4.214 4.382 -0.168 RESID 272 (N): CA 56.645 56.645 56.904 -0.259 RESID 272 (N): CB 38.451 38.451 38.594 -0.143 RESID 272 (N): H 8.791 8.791 8.547 0.244 RESID 273 (C): N 117.576 117.576 120.002 -2.426 RESID 273 (C): HA 4.189 4.189 3.987 0.202 RESID 273 (C): CA 62.465 62.465 63.656 -1.191 RESID 273 (C): CB 26.474 26.474 27.573 -1.099 RESID 273 (C): H 7.483 7.483 7.967 -0.484 RESID 274 (L): N 118.779 118.779 119.690 -0.911 RESID 274 (L): HA 3.983 3.983 3.792 0.191 RESID 274 (L): CA 56.598 56.598 57.730 -1.133 RESID 274 (L): CB 41.839 41.839 41.523 0.316 RESID 274 (L): H 7.122 7.122 7.456 -0.334 RESID 275 (D): N 121.170 121.170 117.099 4.071 RESID 275 (D): HA 4.084 4.084 4.104 -0.020 RESID 275 (D): CA 57.349 57.349 57.090 0.259 RESID 275 (D): CB 43.084 43.084 40.561 2.523 RESID 275 (D): H 8.736 8.736 8.199 0.537 RESID 276 (K): N 117.184 117.184 118.887 -1.703 RESID 276 (K): HA 4.042 4.042 4.103 -0.061 RESID 276 (K): CA 58.516 58.516 58.380 0.136 RESID 276 (K): CB 32.087 32.087 32.730 -0.643 RESID 276 (K): H 7.873 7.873 7.320 0.553 RESID 277 (I): N 111.434 111.434 113.066 -1.632 RESID 277 (I): HA 4.553 4.553 4.159 0.394 RESID 277 (I): CA 61.255 61.255 62.212 -0.957 RESID 277 (I): CB 37.994 37.994 38.349 -0.355 RESID 277 (I): H 6.951 6.951 7.656 -0.705 RESID 278 (G): N 110.193 110.193 108.534 1.659 RESID 278 (G): CA 45.897 45.897 45.004 0.893 RESID 278 (G): H 7.704 7.704 7.557 0.147 RESID 279 (I): N 122.450 122.450 121.443 1.007 RESID 279 (I): HA 3.902 3.902 4.029 -0.127 RESID 279 (I): CA 61.185 61.185 62.623 -1.438 RESID 279 (I): CB 36.251 36.251 36.748 -0.497 RESID 279 (I): H 7.428 7.428 8.068 -0.640 RESID 280 (K): N 127.058 127.058 125.100 1.958 RESID 280 (K): HA 4.335 4.335 4.335 -0.000 RESID 280 (K): CA 57.172 57.172 55.882 1.290 RESID 280 (K): CB 28.810 28.810 33.981 -5.171 RESID 280 (K): H 9.492 9.492 9.355 0.137 RESID 281 (Y): N 121.504 121.504 117.109 4.395 RESID 281 (Y): HA 5.385 5.385 4.984 0.401 RESID 281 (Y): CA 56.978 56.978 57.300 -0.322 RESID 281 (Y): CB 42.226 42.226 41.054 1.172 RESID 281 (Y): H 9.048 9.048 7.750 1.298 RESID 282 (V): N 124.328 124.328 122.496 1.832 RESID 282 (V): HA 3.396 3.396 3.717 -0.321 RESID 282 (V): CA 67.157 67.157 67.183 -0.026 RESID 282 (V): CB 32.199 32.199 31.604 0.595 RESID 282 (V): H 9.168 9.168 9.085 0.083 RESID 283 (G): N 104.049 104.049 107.533 -3.484 RESID 283 (G): CA 48.390 48.390 47.703 0.687 RESID 283 (G): H 8.949 8.949 8.496 0.453 RESID 284 (E): N 117.609 117.609 121.368 -3.759 RESID 284 (E): HA 3.900 3.900 4.178 -0.278 RESID 284 (E): CA 59.978 59.978 58.890 1.088 RESID 284 (E): CB 30.941 30.941 29.599 1.342 RESID 284 (E): H 7.669 7.669 8.171 -0.502 RESID 285 (L): N 116.945 116.945 121.118 -4.173 RESID 285 (L): HA 4.203 4.203 4.063 0.140 RESID 285 (L): CA 57.098 57.098 57.866 -0.768 RESID 285 (L): CB 42.620 42.620 42.094 0.526 RESID 285 (L): H 7.433 7.433 8.026 -0.593 RESID 286 (V): N 118.498 118.498 119.113 -0.615 RESID 286 (V): HA 3.895 3.895 3.807 0.088 RESID 286 (V): CA 64.261 64.261 66.977 -2.716 RESID 286 (V): CB 31.886 31.886 32.029 -0.143 RESID 286 (V): H 6.921 6.921 8.335 -1.414 RESID 287 (L): N 116.687 116.687 118.362 -1.675 RESID 287 (L): HA 4.062 4.062 4.214 -0.152 RESID 287 (L): CA 55.996 55.996 55.550 0.446 RESID 287 (L): CB 43.645 43.645 42.143 1.502 RESID 287 (L): H 6.993 6.993 8.207 -1.214 RESID 288 (M): N 120.843 120.843 120.373 0.470 RESID 288 (M): HA 4.402 4.402 4.320 0.082 RESID 288 (M): CA 56.789 56.789 54.921 1.868 RESID 288 (M): CB 34.830 34.830 31.082 3.748 RESID 288 (M): H 7.253 7.253 7.386 -0.133 RESID 289 (S): N 118.474 118.474 118.650 -0.176 RESID 289 (S): HA 4.614 4.614 4.340 0.274 RESID 289 (S): CA 56.946 56.946 58.563 -1.617 RESID 289 (S): CB 65.642 65.642 64.385 1.257 RESID 289 (S): H 8.786 8.786 8.105 0.681 RESID 290 (E): N 122.996 122.996 124.437 -1.441 RESID 290 (E): HA 3.958 3.958 3.986 -0.028 RESID 290 (E): CA 60.482 60.482 60.114 0.368 RESID 290 (E): CB 30.011 30.011 29.784 0.227 RESID 290 (E): H 9.033 9.033 9.404 -0.371 RESID 291 (E): N 117.079 117.079 118.606 -1.527 RESID 291 (E): HA 3.863 3.863 4.043 -0.180 RESID 291 (E): CA 59.707 59.707 59.320 0.387 RESID 291 (E): CB 29.375 29.375 29.453 -0.078 RESID 291 (E): H 8.461 8.461 8.613 -0.151 RESID 292 (E): N 121.622 121.622 118.949 2.673 RESID 292 (E): HA 3.926 3.926 4.106 -0.179 RESID 292 (E): CA 59.165 59.165 58.649 0.516 RESID 292 (E): CB 30.127 30.127 29.384 0.743 RESID 292 (E): H 7.828 7.828 7.717 0.111 RESID 293 (L): N 122.422 122.422 121.871 0.551 RESID 293 (L): HA 4.163 4.163 4.136 0.027 RESID 293 (L): CA 58.416 58.416 57.925 0.491 RESID 293 (L): CB 42.603 42.603 42.172 0.430 RESID 293 (L): H 8.384 8.384 8.607 -0.223 RESID 294 (K): N 115.705 115.705 117.615 -1.910 RESID 294 (K): HA 3.818 3.818 3.935 -0.117 RESID 294 (K): CA 59.223 59.223 57.884 1.339 RESID 294 (K): CB 32.977 32.977 31.415 1.562 RESID 294 (K): H 8.196 8.196 8.641 -0.445 RESID 295 (G): N 105.521 105.521 106.856 -1.335 RESID 295 (G): CA 44.915 44.915 44.433 0.482 RESID 295 (G): H 7.477 7.477 7.869 -0.392 RESID 296 (V): N 124.484 124.484 119.209 5.275 RESID 296 (V): HA 3.688 3.688 3.959 -0.271 RESID 296 (V): CA 64.080 64.080 62.241 1.839 RESID 296 (V): CB 32.188 32.188 32.263 -0.075 RESID 296 (V): H 7.086 7.086 7.140 -0.054 RESID 297 (K): N 130.868 130.868 124.492 6.376 RESID 297 (K): HA 3.925 3.925 4.286 -0.361 RESID 297 (K): CA 58.613 58.613 57.917 0.696 RESID 297 (K): CB 32.168 32.168 32.698 -0.530 RESID 297 (K): H 8.373 8.373 8.749 -0.376 RESID 298 (N): N 117.231 117.231 117.011 0.220 RESID 298 (N): HA 4.310 4.310 4.850 -0.540 RESID 298 (N): CA 55.135 55.135 52.769 2.366 RESID 298 (N): CB 36.738 36.738 38.679 -1.941 RESID 298 (N): H 8.862 8.862 8.311 0.551 RESID 299 (M): N 122.013 122.013 120.402 1.611 RESID 299 (M): HA 4.637 4.637 4.228 0.409 RESID 299 (M): CA 56.056 56.056 56.337 -0.280 RESID 299 (M): CB 32.369 32.369 32.941 -0.572 RESID 299 (M): H 7.892 7.892 8.032 -0.140 RESID 300 (G): N 115.564 115.564 103.023 12.541 RESID 300 (G): H 8.060 8.060 7.793 0.267 RESID 301 (K): HA 4.080 4.080 4.080 0.000 RESID 301 (K): CA 60.049 60.049 58.930 1.119 RESID 301 (K): CB 32.865 32.865 32.371 0.494 RESID 302 (K): N 117.891 117.891 118.989 -1.098 RESID 302 (K): HA 4.229 4.229 4.095 0.134 RESID 302 (K): CA 59.946 59.946 59.650 0.296 RESID 302 (K): CB 32.163 32.163 31.753 0.410 RESID 302 (K): H 8.411 8.411 8.508 -0.097 RESID 303 (S): N 118.292 118.292 115.834 2.458 RESID 303 (S): HA 4.470 4.470 4.230 0.240 RESID 303 (S): CA 58.676 58.676 61.621 -2.945 RESID 303 (S): CB 64.022 64.022 62.825 1.197 RESID 303 (S): H 7.862 7.862 8.185 -0.323 RESID 304 (Y): N 124.601 124.601 122.908 1.693 RESID 304 (Y): HA 3.993 3.993 4.224 -0.231 RESID 304 (Y): CA 62.840 62.840 61.730 1.110 RESID 304 (Y): CB 38.111 38.111 38.507 -0.396 RESID 304 (Y): H 8.317 8.317 8.299 0.018 RESID 305 (D): N 119.911 119.911 119.001 0.910 RESID 305 (D): HA 4.208 4.208 4.271 -0.063 RESID 305 (D): CA 57.475 57.475 57.872 -0.397 RESID 305 (D): CB 40.059 40.059 40.380 -0.321 RESID 305 (D): H 8.735 8.735 8.352 0.383 RESID 306 (E): N 121.824 121.824 119.841 1.983 RESID 306 (E): HA 4.087 4.087 4.053 0.034 RESID 306 (E): CA 59.651 59.651 59.035 0.616 RESID 306 (E): CB 29.867 29.867 29.213 0.654 RESID 306 (E): H 7.685 7.685 8.193 -0.508 RESID 307 (I): N 121.131 121.131 122.319 -1.188 RESID 307 (I): HA 3.573 3.573 3.489 0.084 RESID 307 (I): CA 64.250 64.250 65.480 -1.230 RESID 307 (I): CB 38.330 38.330 37.868 0.462 RESID 307 (I): H 7.913 7.913 8.205 -0.292 RESID 308 (A): N 123.780 123.780 120.916 2.864 RESID 308 (A): HA 4.275 4.275 3.775 0.500 RESID 308 (A): CA 55.502 55.502 55.057 0.445 RESID 308 (A): CB 17.311 17.311 18.100 -0.789 RESID 308 (A): H 8.841 8.841 8.179 0.662 RESID 309 (E): N 120.518 120.518 118.800 1.718 RESID 309 (E): HA 4.051 4.051 3.981 0.070 RESID 309 (E): CA 59.445 59.445 59.473 -0.028 RESID 309 (E): CB 29.561 29.561 29.650 -0.089 RESID 309 (E): H 8.063 8.063 8.406 -0.343 RESID 310 (K): N 120.455 120.455 119.731 0.724 RESID 310 (K): HA 4.171 4.171 4.127 0.044 RESID 310 (K): CA 58.771 58.771 57.933 0.838 RESID 310 (K): CB 32.029 32.029 32.125 -0.096 RESID 310 (K): H 7.838 7.838 8.114 -0.276 RESID 311 (L): N 120.772 120.772 120.938 -0.166 RESID 311 (L): HA 3.955 3.955 4.026 -0.071 RESID 311 (L): CA 58.484 58.484 57.714 0.770 RESID 311 (L): CB 39.768 39.768 41.093 -1.325 RESID 311 (L): H 8.711 8.711 8.508 0.203 RESID 312 (N): N 118.930 118.930 118.391 0.539 RESID 312 (N): HA 4.061 4.061 4.435 -0.374 RESID 312 (N): CA 57.788 57.788 56.045 1.743 RESID 312 (N): CB 39.052 39.052 38.264 0.787 RESID 312 (N): H 7.885 7.885 8.219 -0.334 RESID 313 (D): N 122.333 122.333 119.663 2.670 RESID 313 (D): HA 4.357 4.357 4.401 -0.044 RESID 313 (D): CA 57.478 57.478 56.291 1.187 RESID 313 (D): CB 40.747 40.747 40.860 -0.113 RESID 313 (D): H 8.239 8.239 7.948 0.291 RESID 314 (L): N 119.010 119.010 119.531 -0.521 RESID 314 (L): HA 4.259 4.259 4.042 0.217 RESID 314 (L): CA 55.795 55.795 56.709 -0.914 RESID 314 (L): CB 43.881 43.881 42.722 1.159 RESID 314 (L): H 7.614 7.614 7.430 0.184 RESID 315 (G): N 104.954 104.954 103.543 1.411 RESID 315 (G): CA 44.069 44.069 44.764 -0.695 RESID 315 (G): H 7.692 7.692 7.875 -0.183 RESID 316 (Y): N 119.450 119.450 122.223 -2.773 RESID 316 (Y): HA 4.719 4.719 5.025 -0.306 RESID 316 (Y): CA 55.137 55.137 54.153 0.984 RESID 316 (Y): CB 40.190 40.190 40.568 -0.378 RESID 316 (Y): H 7.928 7.928 7.589 0.339 RESID 317 (P): HA 4.320 4.320 4.246 0.074 RESID 317 (P): CA 62.821 62.821 62.262 0.559 RESID 317 (P): CB 31.673 31.673 32.714 -1.041 RESID 318 (V): N 123.901 123.901 124.896 -0.995 RESID 318 (V): HA 3.827 3.827 3.303 0.524 RESID 318 (V): CA 64.988 64.988 64.125 0.863 RESID 318 (V): CB 31.780 31.780 31.940 -0.160 RESID 318 (V): H 9.153 9.153 8.255 0.898 RESID 319 (G): N 115.851 115.851 116.305 -0.454 RESID 319 (G): CA 45.032 45.032 45.076 -0.044 RESID 319 (G): H 9.247 9.247 8.812 0.435 RESID 320 (T): N 119.753 119.753 119.855 -0.102 RESID 320 (T): HA 4.166 4.166 4.485 -0.319 RESID 320 (T): CA 64.537 64.537 63.216 1.321 RESID 320 (T): CB 69.713 69.713 67.754 1.960 RESID 320 (T): H 8.026 8.026 7.841 0.185 RESID 321 (E): N 129.217 129.217 124.042 5.175 RESID 321 (E): HA 4.462 4.462 4.571 -0.109 RESID 321 (E): CA 55.825 55.825 55.655 0.170 RESID 321 (E): CB 30.777 30.777 30.302 0.475 RESID 321 (E): H 8.775 8.775 7.911 0.864 RESID 322 (L): N 127.196 127.196 115.170 12.026 RESID 322 (L): HA 4.585 4.585 4.264 0.321 RESID 322 (L): CA 54.328 54.328 56.008 -1.680 RESID 322 (L): CB 43.890 43.890 41.543 2.347 RESID 322 (L): H 8.497 8.497 7.822 0.675 RESID 323 (S): N 121.633 121.633 109.105 12.528 RESID 323 (S): HA 4.738 4.738 4.737 0.001 RESID 323 (S): CA 56.957 56.957 56.720 0.237 RESID 323 (S): CB 62.654 62.654 63.968 -1.314 RESID 323 (S): H 9.063 9.063 7.722 1.341 RESID 324 (P): HA 4.207 4.207 4.607 -0.400 RESID 324 (P): CA 66.415 66.415 62.839 3.576 RESID 324 (P): CB 31.582 31.582 31.200 0.382 RESID 325 (E): N 118.015 118.015 120.643 -2.628 RESID 325 (E): HA 4.104 4.104 3.921 0.183 RESID 325 (E): CA 60.257 60.257 59.143 1.114 RESID 325 (E): CB 29.004 29.004 28.730 0.274 RESID 325 (E): H 8.816 8.816 8.108 0.708 RESID 326 (Q): N 122.150 122.150 118.234 3.916 RESID 326 (Q): HA 4.087 4.087 3.943 0.144 RESID 326 (Q): CA 58.867 58.867 58.009 0.858 RESID 326 (Q): CB 29.481 29.481 27.782 1.699 RESID 326 (Q): H 7.906 7.906 8.327 -0.421 RESID 327 (R): N 121.206 121.206 121.236 -0.030 RESID 327 (R): HA 3.748 3.748 3.824 -0.076 RESID 327 (R): CA 60.546 60.546 59.644 0.902 RESID 327 (R): CB 30.358 30.358 29.871 0.487 RESID 327 (R): H 8.752 8.752 8.570 0.182 RESID 328 (E): N 119.292 119.292 117.932 1.360 RESID 328 (E): HA 4.045 4.045 4.042 0.003 RESID 328 (E): CA 59.383 59.383 59.675 -0.292 RESID 328 (E): CB 29.376 29.376 29.391 -0.015 RESID 328 (E): H 8.134 8.134 8.146 -0.012 RESID 329 (S): N 114.822 114.822 115.123 -0.301 RESID 329 (S): HA 4.153 4.153 4.298 -0.145 RESID 329 (S): CA 61.575 61.575 60.595 0.980 RESID 329 (S): CB 62.999 62.999 63.370 -0.371 RESID 329 (S): H 8.019 8.019 7.531 0.488 RESID 330 (L): N 124.262 124.262 124.910 -0.648 RESID 330 (L): HA 4.088 4.088 3.978 0.110 RESID 330 (L): CA 58.055 58.055 57.995 0.060 RESID 330 (L): CB 41.531 41.531 41.743 -0.212 RESID 330 (L): H 8.065 8.065 8.474 -0.409 RESID 331 (K): N 119.787 119.787 118.399 1.388 RESID 331 (K): HA 3.777 3.777 3.889 -0.112 RESID 331 (K): CA 60.542 60.542 59.609 0.933 RESID 331 (K): CB 32.460 32.460 31.619 0.841 RESID 331 (K): H 8.301 8.301 8.283 0.018 RESID 332 (K): N 118.371 118.371 118.854 -0.483 RESID 332 (K): HA 4.051 4.051 4.029 0.022 RESID 332 (K): CA 59.287 59.287 58.612 0.675 RESID 332 (K): CB 32.330 32.330 32.251 0.079 RESID 332 (K): H 7.949 7.949 7.581 0.368 RESID 333 (R): N 121.162 121.162 118.978 2.184 RESID 333 (R): HA 3.996 3.996 4.097 -0.101 RESID 333 (R): CA 59.384 59.384 58.291 1.093 RESID 333 (R): CB 30.267 30.267 30.032 0.235 RESID 333 (R): H 7.861 7.861 7.801 0.060 RESID 334 (L): N 119.003 119.003 121.679 -2.676 RESID 334 (L): HA 3.809 3.809 4.015 -0.206 RESID 334 (L): CA 57.483 57.483 57.850 -0.367 RESID 334 (L): CB 40.927 40.927 42.063 -1.136 RESID 334 (L): H 8.147 8.147 8.496 -0.349 RESID 335 (E): N 120.234 120.234 116.773 3.461 RESID 335 (E): HA 4.012 4.012 4.062 -0.050 RESID 335 (E): CA 59.212 59.212 58.366 0.846 RESID 335 (E): CB 29.659 29.659 28.737 0.922 RESID 335 (E): H 7.987 7.987 8.454 -0.467 RESID 336 (K): N 118.859 118.859 116.872 1.987 RESID 336 (K): HA 4.222 4.222 4.427 -0.205 RESID 336 (K): CA 57.780 57.780 54.687 3.093 RESID 336 (K): CB 32.314 32.314 32.290 0.024 RESID 336 (K): H 7.516 7.516 7.469 0.047 RESID 337 (L): N 120.668 120.668 120.404 0.264 RESID 337 (L): HA 4.112 4.112 4.010 0.102 RESID 337 (L): CA 56.784 56.784 57.319 -0.535 RESID 337 (L): CB 41.913 41.913 42.126 -0.213 RESID 337 (L): H 7.502 7.502 7.681 -0.179 RESID 338 (E): N 118.940 118.940 117.792 1.148 RESID 338 (E): HA 4.324 4.324 4.464 -0.140 RESID 338 (E): CA 56.672 56.672 55.887 0.785 RESID 338 (E): CB 30.780 30.780 31.140 -0.360 RESID 338 (E): H 7.670 7.670 8.035 -0.365 RESID 339 (D): N 122.178 122.178 129.871 -7.693 RESID 339 (D): HA 4.626 4.626 4.578 0.048 RESID 339 (D): CA 54.801 54.801 53.525 1.276 RESID 339 (D): CB 41.251 41.251 39.621 1.630 RESID 339 (D): H 8.042 8.042 8.822 -0.780 RESID 340 (K): N 122.889 122.889 120.400 2.489 RESID 340 (K): HA 4.371 4.371 4.132 0.239 RESID 340 (K): CA 56.560 56.560 57.048 -0.488 RESID 340 (K): CB 32.807 32.807 32.802 0.005 RESID 340 (K): H 8.309 8.309 8.206 0.103 RESID 341 (G): N 110.423 110.423 106.701 3.722 RESID 341 (G): CA 45.586 45.586 44.079 1.507 RESID 341 (G): H 8.452 8.452 7.624 0.828 RESID 342 (G): N 109.655 109.655 107.191 2.464 RESID 342 (G): CA 45.463 45.463 44.894 0.570 RESID 342 (G): H 8.305 8.305 8.525 -0.220 RESID 343 (N): N 119.720 119.720 119.599 0.121 RESID 343 (N): CA 53.210 53.210 53.471 -0.261 RESID 343 (N): CB 39.578 39.578 38.721 0.857 RESID 343 (N): H 8.364 8.364 7.910 0.454 N HA C CA CB H RESID 233 (V): -1.909 -0.160 ----- -0.992 1.040 -0.044 RESID 234 (F): -2.306 -0.332 ----- 0.318 -1.341 -0.113 RESID 235 (G): 0.088 ----- ----- 1.195 ----- 0.264 RESID 236 (E): 2.178 -0.591 ----- 0.779 -1.260 -0.382 RESID 237 (R): 0.734 ----- ----- ----- ----- -0.299 RESID 238 (P): ----- ----- ----- -0.782 0.271 ----- RESID 239 (I): 8.247 0.326 ----- -0.421 2.755 0.338 RESID 240 (A): 5.364 ----- ----- 0.662 -1.262 0.450 RESID 241 (N): 0.021 ----- ----- 0.521 -1.459 -0.307 RESID 242 (T): 1.838 -0.239 ----- 0.144 -0.925 -0.223 RESID 243 (E): 3.904 -0.141 ----- 0.948 -1.327 -0.049 RESID 244 (Y): 0.703 -0.521 ----- 0.376 -0.554 -0.117 RESID 245 (S): 4.283 0.075 ----- -1.113 0.350 0.166 RESID 246 (G): 2.072 ----- ----- 1.023 ----- 0.187 RESID 247 (D): 1.499 0.261 ----- 0.019 -0.750 -0.219 RESID 248 (Y): 2.046 0.202 ----- -0.264 0.196 0.198 RESID 249 (A): 4.635 0.465 ----- 0.488 1.491 0.013 RESID 250 (Q): 0.598 -0.068 ----- 0.054 1.759 -0.439 RESID 251 (R): 0.826 -0.302 ----- ----- ----- 0.205 RESID 252 (D): ----- 0.182 ----- -1.683 1.369 ----- RESID 253 (D): 2.845 0.128 ----- -0.840 1.231 -0.172 RESID 254 (A): 2.081 0.102 ----- -0.431 0.470 0.341 RESID 255 (K): 1.080 0.059 ----- -0.522 0.256 0.122 RESID 256 (D): 0.932 -0.099 ----- 0.417 ----- 0.372 RESID 257 (L): -0.131 -0.180 ----- -0.057 0.259 0.700 RESID 258 (S): -0.830 0.116 ----- -1.228 0.646 0.036 RESID 259 (A): -1.553 -0.112 ----- 0.251 -0.382 -0.529 RESID 260 (K): 0.113 0.394 ----- -1.174 0.491 0.195 RESID 261 (I): -3.772 -0.044 ----- 0.255 0.357 0.385 RESID 262 (E): 4.452 0.130 ----- 1.356 0.883 0.693 RESID 263 (S): 1.964 0.015 ----- 0.230 1.102 0.140 RESID 264 (M): 1.976 -0.414 ----- ----- ----- 0.141 RESID 265 (N): 1.018 0.052 ----- 0.199 1.263 0.014 RESID 266 (L): 1.236 0.054 ----- -0.898 1.408 0.647 RESID 267 (S): 4.206 -0.132 ----- 1.127 -1.441 1.510 RESID 268 (A): -4.439 -0.006 ----- 1.109 -0.865 -0.295 RESID 269 (R): -1.624 0.013 ----- 0.500 0.510 0.458 RESID 270 (C): 3.539 -0.272 ----- -0.156 -0.492 -0.395 RESID 271 (F): -1.015 -0.329 ----- 1.300 0.196 0.599 RESID 272 (N): -2.148 -0.168 ----- -0.259 -0.143 0.244 RESID 273 (C): -2.426 0.202 ----- -1.191 -1.099 -0.484 RESID 274 (L): -0.911 0.191 ----- -1.133 0.316 -0.334 RESID 275 (D): 4.071 -0.020 ----- 0.259 2.523 0.537 RESID 276 (K): -1.703 -0.061 ----- 0.136 -0.643 0.553 RESID 277 (I): -1.632 0.394 ----- -0.957 -0.355 -0.705 RESID 278 (G): 1.659 ----- ----- 0.893 ----- 0.147 RESID 279 (I): 1.007 -0.127 ----- -1.438 -0.497 -0.640 RESID 280 (K): 1.958 -0.000 ----- 1.290 -5.171 0.137 RESID 281 (Y): 4.395 0.401 ----- -0.322 1.172 1.298 RESID 282 (V): 1.832 -0.321 ----- -0.026 0.595 0.083 RESID 283 (G): -3.484 ----- ----- 0.687 ----- 0.453 RESID 284 (E): -3.759 -0.278 ----- 1.088 1.342 -0.502 RESID 285 (L): -4.173 0.140 ----- -0.768 0.526 -0.593 RESID 286 (V): -0.615 0.088 ----- -2.716 -0.143 -1.414 RESID 287 (L): -1.675 -0.152 ----- 0.446 1.502 -1.214 RESID 288 (M): 0.470 0.082 ----- 1.868 3.748 -0.133 RESID 289 (S): -0.176 0.274 ----- -1.617 1.257 0.681 RESID 290 (E): -1.441 -0.028 ----- 0.368 0.227 -0.371 RESID 291 (E): -1.527 -0.180 ----- 0.387 -0.078 -0.151 RESID 292 (E): 2.673 -0.179 ----- 0.516 0.743 0.111 RESID 293 (L): 0.551 0.027 ----- 0.491 0.430 -0.223 RESID 294 (K): -1.910 -0.117 ----- 1.339 1.562 -0.445 RESID 295 (G): -1.335 ----- ----- 0.482 ----- -0.392 RESID 296 (V): 5.275 -0.271 ----- 1.839 -0.075 -0.054 RESID 297 (K): 6.376 -0.361 ----- 0.696 -0.530 -0.376 RESID 298 (N): 0.220 -0.540 ----- 2.366 -1.941 0.551 RESID 299 (M): 1.611 0.409 ----- -0.280 -0.572 -0.140 RESID 300 (G): 12.541 ----- ----- ----- ----- 0.267 RESID 301 (K): ----- 0.000 ----- 1.119 0.494 ----- RESID 302 (K): -1.098 0.134 ----- 0.296 0.410 -0.097 RESID 303 (S): 2.458 0.240 ----- -2.945 1.197 -0.323 RESID 304 (Y): 1.693 -0.231 ----- 1.110 -0.396 0.018 RESID 305 (D): 0.910 -0.063 ----- -0.397 -0.321 0.383 RESID 306 (E): 1.983 0.034 ----- 0.616 0.654 -0.508 RESID 307 (I): -1.188 0.084 ----- -1.230 0.462 -0.292 RESID 308 (A): 2.864 0.500 ----- 0.445 -0.789 0.662 RESID 309 (E): 1.718 0.070 ----- -0.028 -0.089 -0.343 RESID 310 (K): 0.724 0.044 ----- 0.838 -0.096 -0.276 RESID 311 (L): -0.166 -0.071 ----- 0.770 -1.325 0.203 RESID 312 (N): 0.539 -0.374 ----- 1.743 0.787 -0.334 RESID 313 (D): 2.670 -0.044 ----- 1.187 -0.113 0.291 RESID 314 (L): -0.521 0.217 ----- -0.914 1.159 0.184 RESID 315 (G): 1.411 ----- ----- -0.695 ----- -0.183 RESID 316 (Y): -2.773 -0.306 ----- 0.984 -0.378 0.339 RESID 317 (P): ----- 0.074 ----- 0.559 -1.041 ----- RESID 318 (V): -0.995 0.524 ----- 0.863 -0.160 0.898 RESID 319 (G): -0.454 ----- ----- -0.044 ----- 0.435 RESID 320 (T): -0.102 -0.319 ----- 1.321 1.960 0.185 RESID 321 (E): 5.175 -0.109 ----- 0.170 0.475 0.864 RESID 322 (L): 12.026 0.321 ----- -1.680 2.347 0.675 RESID 323 (S): 12.528 0.001 ----- 0.237 -1.314 1.341 RESID 324 (P): ----- -0.400 ----- 3.576 0.382 ----- RESID 325 (E): -2.628 0.183 ----- 1.114 0.274 0.708 RESID 326 (Q): 3.916 0.144 ----- 0.858 1.699 -0.421 RESID 327 (R): -0.030 -0.076 ----- 0.902 0.487 0.182 RESID 328 (E): 1.360 0.003 ----- -0.292 -0.015 -0.012 RESID 329 (S): -0.301 -0.145 ----- 0.980 -0.371 0.488 RESID 330 (L): -0.648 0.110 ----- 0.060 -0.212 -0.409 RESID 331 (K): 1.388 -0.112 ----- 0.933 0.841 0.018 RESID 332 (K): -0.483 0.022 ----- 0.675 0.079 0.368 RESID 333 (R): 2.184 -0.101 ----- 1.093 0.235 0.060 RESID 334 (L): -2.676 -0.206 ----- -0.367 -1.136 -0.349 RESID 335 (E): 3.461 -0.050 ----- 0.846 0.922 -0.467 RESID 336 (K): 1.987 -0.205 ----- 3.093 0.024 0.047 RESID 337 (L): 0.264 0.102 ----- -0.535 -0.213 -0.179 RESID 338 (E): 1.148 -0.140 ----- 0.785 -0.360 -0.365 RESID 339 (D): -7.693 0.048 ----- 1.276 1.630 -0.780 RESID 340 (K): 2.489 0.239 ----- -0.488 0.005 0.103 RESID 341 (G): 3.722 ----- ----- 1.507 ----- 0.828 RESID 342 (G): 2.464 ----- ----- 0.570 ----- -0.220 RESID 343 (N): 0.121 ----- ----- -0.261 0.857 0.454 DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 107 Average Difference: -1.065 +/- 3.151 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 115 Average Difference: 0.006 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 108 Average Difference: -0.260 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 97 Average Difference: -0.206 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 107 Average Difference: -0.056 +/- 0.483 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 110.496 -0.439 RESID 232 (G): CA 45.411 45.411 45.132 0.279 RESID 232 (G): H 8.313 8.313 8.584 -0.271 RESID 233 (V): N 120.049 120.049 120.148 -0.099 RESID 233 (V): HA 4.029 4.029 3.813 0.216 RESID 233 (V): CA 62.498 62.498 62.734 -0.236 RESID 233 (V): CB 32.687 32.687 30.702 1.985 RESID 233 (V): H 7.866 7.866 8.054 -0.188 RESID 234 (F): N 124.212 124.212 117.136 7.076 RESID 234 (F): HA 4.617 4.617 4.167 0.450 RESID 234 (F): CA 57.999 57.999 58.395 -0.396 RESID 234 (F): CB 39.537 39.537 38.011 1.526 RESID 234 (F): H 8.342 8.342 8.275 0.067 RESID 235 (G): N 111.312 111.312 108.180 3.132 RESID 235 (G): CA 45.343 45.343 45.108 0.235 RESID 235 (G): H 8.189 8.189 8.003 0.186 RESID 236 (E): N 121.464 121.464 119.355 2.109 RESID 236 (E): HA 4.284 4.284 4.462 -0.178 RESID 236 (E): CA 56.450 56.450 55.407 1.044 RESID 236 (E): CB 30.569 30.569 31.481 -0.912 RESID 236 (E): H 8.222 8.222 8.133 0.089 RESID 237 (R): N 124.006 124.006 122.824 1.182 RESID 237 (R): H 8.323 8.323 8.674 -0.351 RESID 238 (P): CA 63.221 63.221 62.938 0.283 RESID 238 (P): CB 32.087 32.087 32.741 -0.654 RESID 239 (I): N 122.235 122.235 119.672 2.563 RESID 239 (I): HA 4.101 4.101 4.708 -0.607 RESID 239 (I): CA 61.230 61.230 60.549 0.681 RESID 239 (I): CB 38.860 38.860 40.501 -1.641 RESID 239 (I): H 8.177 8.177 8.511 -0.334 RESID 240 (A): N 128.772 128.772 127.764 1.008 RESID 240 (A): CA 52.460 52.460 51.466 0.994 RESID 240 (A): CB 19.531 19.531 21.511 -1.980 RESID 240 (A): H 8.328 8.328 8.771 -0.443 RESID 241 (N): N 119.442 119.442 118.371 1.071 RESID 241 (N): CA 53.467 53.467 52.636 0.831 RESID 241 (N): CB 39.348 39.348 41.025 -1.677 RESID 241 (N): H 8.422 8.422 8.963 -0.541 RESID 242 (T): N 114.938 114.938 114.450 0.488 RESID 242 (T): HA 4.307 4.307 4.744 -0.437 RESID 242 (T): CA 62.174 62.174 62.054 0.120 RESID 242 (T): CB 69.932 69.932 70.108 -0.175 RESID 242 (T): H 8.082 8.082 8.514 -0.432 RESID 243 (E): N 123.680 123.680 122.253 1.427 RESID 243 (E): HA 4.258 4.258 4.748 -0.490 RESID 243 (E): CA 56.781 56.781 55.642 1.139 RESID 243 (E): CB 30.249 30.249 32.998 -2.749 RESID 243 (E): H 8.371 8.371 8.718 -0.347 RESID 244 (Y): N 122.144 122.144 120.629 1.515 RESID 244 (Y): HA 4.244 4.244 5.053 -0.809 RESID 244 (Y): CA 57.966 57.966 57.773 0.193 RESID 244 (Y): CB 38.905 38.905 40.517 -1.612 RESID 244 (Y): H 8.167 8.167 8.796 -0.629 RESID 245 (S): N 119.209 119.209 118.511 0.698 RESID 245 (S): HA 4.421 4.421 5.140 -0.719 RESID 245 (S): CA 58.339 58.339 56.852 1.487 RESID 245 (S): CB 64.151 64.151 66.586 -2.435 RESID 245 (S): H 8.212 8.212 8.204 0.008 RESID 246 (G): N 111.084 111.084 109.225 1.859 RESID 246 (G): CA 45.462 45.462 45.521 -0.059 RESID 246 (G): H 7.773 7.773 8.261 -0.487 RESID 247 (D): N 121.192 121.192 120.379 0.813 RESID 247 (D): HA 4.572 4.572 4.900 -0.328 RESID 247 (D): CA 54.485 54.485 53.736 0.749 RESID 247 (D): CB 41.262 41.262 43.470 -2.208 RESID 247 (D): H 8.164 8.164 8.447 -0.283 RESID 248 (Y): N 121.775 121.775 123.852 -2.077 RESID 248 (Y): HA 4.457 4.457 4.393 0.064 RESID 248 (Y): CA 58.297 58.297 59.248 -0.951 RESID 248 (Y): CB 38.680 38.680 39.195 -0.515 RESID 248 (Y): H 8.089 8.089 8.668 -0.579 RESID 249 (A): N 125.380 125.380 118.433 6.947 RESID 249 (A): HA 4.533 4.533 4.521 0.012 RESID 249 (A): CA 52.742 52.742 51.370 1.371 RESID 249 (A): CB 19.157 19.157 20.407 -1.250 RESID 249 (A): H 8.070 8.070 7.791 0.279 RESID 250 (Q): N 119.783 119.783 118.108 1.675 RESID 250 (Q): HA 4.212 4.212 4.497 -0.285 RESID 250 (Q): CA 56.009 56.009 56.015 -0.006 RESID 250 (Q): CB 29.327 29.327 30.740 -1.413 RESID 250 (Q): H 8.104 8.104 8.562 -0.458 RESID 251 (R): N 123.242 123.242 119.399 3.843 RESID 251 (R): HA 4.286 4.286 4.652 -0.366 RESID 251 (R): H 8.201 8.201 7.963 0.238 RESID 252 (D): HA 4.639 4.639 4.655 -0.016 RESID 252 (D): CA 54.426 54.426 55.373 -0.947 RESID 252 (D): CB 41.970 41.970 39.361 2.609 RESID 253 (D): N 122.466 122.466 121.087 1.379 RESID 253 (D): HA 4.550 4.550 4.521 0.029 RESID 253 (D): CA 54.992 54.992 56.924 -1.932 RESID 253 (D): CB 41.071 41.071 40.674 0.397 RESID 253 (D): H 8.357 8.357 8.108 0.249 RESID 254 (A): N 123.795 123.795 121.526 2.269 RESID 254 (A): HA 4.255 4.255 4.215 0.040 RESID 254 (A): CA 53.297 53.297 53.844 -0.547 RESID 254 (A): CB 18.729 18.729 18.189 0.540 RESID 254 (A): H 8.163 8.163 8.322 -0.159 RESID 255 (K): N 120.633 120.633 117.356 3.277 RESID 255 (K): HA 4.162 4.162 4.346 -0.184 RESID 255 (K): CA 57.764 57.764 56.947 0.817 RESID 255 (K): CB 32.685 32.685 32.226 0.459 RESID 255 (K): H 8.066 8.066 7.783 0.283 RESID 256 (D): N 120.534 120.534 120.100 0.434 RESID 256 (D): HA 4.534 4.534 4.754 -0.220 RESID 256 (D): CA 55.790 55.790 54.892 0.898 RESID 256 (D): H 8.256 8.256 7.945 0.311 RESID 257 (L): N 119.499 119.499 119.513 -0.014 RESID 257 (L): HA 4.031 4.031 4.204 -0.173 RESID 257 (L): CA 56.320 56.320 56.311 0.009 RESID 257 (L): CB 41.589 41.589 41.429 0.160 RESID 257 (L): H 8.090 8.090 7.701 0.389 RESID 258 (S): N 113.507 113.507 114.052 -0.545 RESID 258 (S): HA 4.237 4.237 4.109 0.128 RESID 258 (S): CA 57.679 57.679 58.735 -1.056 RESID 258 (S): CB 63.566 63.566 62.883 0.683 RESID 258 (S): H 7.917 7.917 8.175 -0.258 RESID 259 (A): N 123.418 123.418 125.846 -2.428 RESID 259 (A): HA 4.345 4.345 4.458 -0.113 RESID 259 (A): CA 52.098 52.098 51.898 0.200 RESID 259 (A): CB 19.396 19.396 20.163 -0.767 RESID 259 (A): H 7.027 7.027 7.471 -0.444 RESID 260 (K): N 121.080 121.080 121.535 -0.455 RESID 260 (K): HA 4.910 4.910 4.625 0.285 RESID 260 (K): CA 56.080 56.080 57.340 -1.260 RESID 260 (K): CB 33.089 33.089 32.840 0.249 RESID 260 (K): H 8.842 8.842 8.593 0.249 RESID 261 (I): N 120.615 120.615 122.660 -2.045 RESID 261 (I): HA 3.832 3.832 3.867 -0.035 RESID 261 (I): CA 65.344 65.344 64.788 0.556 RESID 261 (I): CB 38.132 38.132 37.835 0.297 RESID 261 (I): H 8.526 8.526 8.339 0.187 RESID 262 (E): N 124.074 124.074 118.194 5.880 RESID 262 (E): HA 3.987 3.987 3.878 0.109 RESID 262 (E): CA 59.694 59.694 57.933 1.761 RESID 262 (E): CB 29.039 29.039 28.820 0.219 RESID 262 (E): H 9.534 9.534 8.891 0.643 RESID 263 (S): N 115.833 115.833 113.087 2.746 RESID 263 (S): HA 4.349 4.349 4.294 0.055 RESID 263 (S): CA 60.178 60.178 59.345 0.833 RESID 263 (S): CB 64.041 64.041 63.629 0.412 RESID 263 (S): H 7.929 7.929 7.751 0.178 RESID 264 (M): N 120.055 120.055 121.717 -1.662 RESID 264 (M): HA 4.238 4.238 4.585 -0.347 RESID 264 (M): H 7.651 7.651 7.565 0.086 RESID 265 (N): N 116.108 116.108 120.467 -4.359 RESID 265 (N): HA 4.361 4.361 4.677 -0.316 RESID 265 (N): CA 54.272 54.272 52.917 1.355 RESID 265 (N): CB 37.620 37.620 36.658 0.962 RESID 265 (N): H 7.876 7.876 8.674 -0.798 RESID 266 (L): N 119.318 119.318 120.725 -1.407 RESID 266 (L): HA 4.399 4.399 4.456 -0.057 RESID 266 (L): CA 54.266 54.266 55.061 -0.795 RESID 266 (L): CB 43.892 43.892 42.947 0.945 RESID 266 (L): H 8.625 8.625 7.582 1.043 RESID 267 (S): N 120.886 120.886 117.814 3.072 RESID 267 (S): HA 4.206 4.206 4.482 -0.276 RESID 267 (S): CA 58.963 58.963 57.817 1.146 RESID 267 (S): CB 63.245 63.245 64.660 -1.415 RESID 267 (S): H 10.436 10.436 9.082 1.354 RESID 268 (A): N 125.713 125.713 126.691 -0.978 RESID 268 (A): HA 4.174 4.174 4.174 0.000 RESID 268 (A): CA 56.075 56.075 54.927 1.148 RESID 268 (A): CB 17.940 17.940 18.409 -0.469 RESID 268 (A): H 8.709 8.709 8.920 -0.211 RESID 269 (R): N 116.701 116.701 118.982 -2.281 RESID 269 (R): HA 4.103 4.103 4.100 0.003 RESID 269 (R): CA 59.536 59.536 58.175 1.361 RESID 269 (R): CB 29.883 29.883 28.989 0.893 RESID 269 (R): H 8.452 8.452 8.781 -0.329 RESID 270 (C): N 121.875 121.875 118.172 3.703 RESID 270 (C): HA 4.026 4.026 4.177 -0.151 RESID 270 (C): CA 62.503 62.503 63.002 -0.499 RESID 270 (C): CB 26.925 26.925 27.535 -0.610 RESID 270 (C): H 7.600 7.600 7.668 -0.068 RESID 271 (F): N 118.907 118.907 119.794 -0.887 RESID 271 (F): HA 3.780 3.780 4.138 -0.358 RESID 271 (F): CA 62.526 62.526 61.207 1.319 RESID 271 (F): CB 39.345 39.345 39.212 0.134 RESID 271 (F): H 8.982 8.982 7.659 1.323 RESID 272 (N): N 116.571 116.571 118.621 -2.050 RESID 272 (N): HA 4.214 4.214 4.384 -0.170 RESID 272 (N): CA 56.645 56.645 57.085 -0.440 RESID 272 (N): CB 38.451 38.451 38.538 -0.087 RESID 272 (N): H 8.791 8.791 8.706 0.085 RESID 273 (C): N 117.576 117.576 119.500 -1.924 RESID 273 (C): HA 4.189 4.189 4.028 0.161 RESID 273 (C): CA 62.465 62.465 63.702 -1.237 RESID 273 (C): CB 26.474 26.474 27.598 -1.124 RESID 273 (C): H 7.483 7.483 8.401 -0.918 RESID 274 (L): N 118.779 118.779 119.049 -0.270 RESID 274 (L): HA 3.983 3.983 3.984 -0.001 RESID 274 (L): CA 56.598 56.598 57.048 -0.450 RESID 274 (L): CB 41.839 41.839 41.862 -0.023 RESID 274 (L): H 7.122 7.122 7.396 -0.274 RESID 275 (D): N 121.170 121.170 118.927 2.243 RESID 275 (D): HA 4.084 4.084 4.147 -0.063 RESID 275 (D): CA 57.349 57.349 57.006 0.343 RESID 275 (D): CB 43.084 43.084 40.608 2.476 RESID 275 (D): H 8.736 8.736 8.177 0.559 RESID 276 (K): N 117.184 117.184 117.572 -0.388 RESID 276 (K): HA 4.042 4.042 4.079 -0.037 RESID 276 (K): CA 58.516 58.516 57.734 0.782 RESID 276 (K): CB 32.087 32.087 32.523 -0.436 RESID 276 (K): H 7.873 7.873 7.947 -0.074 RESID 277 (I): N 111.434 111.434 110.422 1.012 RESID 277 (I): HA 4.553 4.553 4.314 0.239 RESID 277 (I): CA 61.255 61.255 61.564 -0.309 RESID 277 (I): CB 37.994 37.994 38.858 -0.863 RESID 277 (I): H 6.951 6.951 7.232 -0.281 RESID 278 (G): N 110.193 110.193 108.321 1.872 RESID 278 (G): CA 45.897 45.897 44.735 1.162 RESID 278 (G): H 7.704 7.704 7.507 0.197 RESID 279 (I): N 122.450 122.450 122.297 0.153 RESID 279 (I): HA 3.902 3.902 3.969 -0.067 RESID 279 (I): CA 61.185 61.185 62.924 -1.739 RESID 279 (I): CB 36.251 36.251 37.308 -1.057 RESID 279 (I): H 7.428 7.428 7.954 -0.526 RESID 280 (K): N 127.058 127.058 125.072 1.986 RESID 280 (K): HA 4.335 4.335 4.339 -0.004 RESID 280 (K): CA 57.172 57.172 55.776 1.396 RESID 280 (K): CB 28.810 28.810 34.054 -5.244 RESID 280 (K): H 9.492 9.492 9.290 0.202 RESID 281 (Y): N 121.504 121.504 117.732 3.772 RESID 281 (Y): HA 5.385 5.385 4.995 0.390 RESID 281 (Y): CA 56.978 56.978 57.136 -0.158 RESID 281 (Y): CB 42.226 42.226 40.557 1.669 RESID 281 (Y): H 9.048 9.048 7.965 1.083 RESID 282 (V): N 124.328 124.328 122.918 1.410 RESID 282 (V): HA 3.396 3.396 3.720 -0.324 RESID 282 (V): CA 67.157 67.157 67.064 0.093 RESID 282 (V): CB 32.199 32.199 31.564 0.636 RESID 282 (V): H 9.168 9.168 9.011 0.157 RESID 283 (G): N 104.049 104.049 107.646 -3.597 RESID 283 (G): CA 48.390 48.390 47.832 0.558 RESID 283 (G): H 8.949 8.949 8.611 0.338 RESID 284 (E): N 117.609 117.609 121.424 -3.815 RESID 284 (E): HA 3.900 3.900 4.089 -0.189 RESID 284 (E): CA 59.978 59.978 59.032 0.946 RESID 284 (E): CB 30.941 30.941 29.353 1.588 RESID 284 (E): H 7.669 7.669 8.159 -0.490 RESID 285 (L): N 116.945 116.945 121.058 -4.113 RESID 285 (L): HA 4.203 4.203 4.060 0.143 RESID 285 (L): CA 57.098 57.098 57.863 -0.765 RESID 285 (L): CB 42.620 42.620 42.117 0.503 RESID 285 (L): H 7.433 7.433 7.930 -0.497 RESID 286 (V): N 118.498 118.498 118.827 -0.329 RESID 286 (V): HA 3.895 3.895 3.883 0.012 RESID 286 (V): CA 64.261 64.261 66.861 -2.600 RESID 286 (V): CB 31.886 31.886 32.124 -0.238 RESID 286 (V): H 6.921 6.921 8.296 -1.375 RESID 287 (L): N 116.687 116.687 118.698 -2.011 RESID 287 (L): HA 4.062 4.062 4.212 -0.150 RESID 287 (L): CA 55.996 55.996 55.650 0.346 RESID 287 (L): CB 43.645 43.645 42.082 1.563 RESID 287 (L): H 6.993 6.993 8.377 -1.384 RESID 288 (M): N 120.843 120.843 120.840 0.003 RESID 288 (M): HA 4.402 4.402 4.460 -0.058 RESID 288 (M): CA 56.789 56.789 55.289 1.500 RESID 288 (M): CB 34.830 34.830 30.967 3.863 RESID 288 (M): H 7.253 7.253 7.638 -0.385 RESID 289 (S): N 118.474 118.474 119.291 -0.817 RESID 289 (S): HA 4.614 4.614 4.280 0.334 RESID 289 (S): CA 56.946 56.946 59.628 -2.682 RESID 289 (S): CB 65.642 65.642 64.021 1.621 RESID 289 (S): H 8.786 8.786 8.194 0.592 RESID 290 (E): N 122.996 122.996 125.480 -2.484 RESID 290 (E): HA 3.958 3.958 3.951 0.007 RESID 290 (E): CA 60.482 60.482 60.443 0.039 RESID 290 (E): CB 30.011 30.011 29.961 0.050 RESID 290 (E): H 9.033 9.033 8.985 0.048 RESID 291 (E): N 117.079 117.079 116.925 0.154 RESID 291 (E): HA 3.863 3.863 4.098 -0.235 RESID 291 (E): CA 59.707 59.707 58.737 0.970 RESID 291 (E): CB 29.375 29.375 29.016 0.359 RESID 291 (E): H 8.461 8.461 8.727 -0.266 RESID 292 (E): N 121.622 121.622 120.277 1.345 RESID 292 (E): HA 3.926 3.926 4.109 -0.183 RESID 292 (E): CA 59.165 59.165 58.528 0.637 RESID 292 (E): CB 30.127 30.127 29.618 0.509 RESID 292 (E): H 7.828 7.828 7.907 -0.079 RESID 293 (L): N 122.422 122.422 121.827 0.595 RESID 293 (L): HA 4.163 4.163 4.145 0.018 RESID 293 (L): CA 58.416 58.416 57.830 0.586 RESID 293 (L): CB 42.603 42.603 42.278 0.325 RESID 293 (L): H 8.384 8.384 8.397 -0.013 RESID 294 (K): N 115.705 115.705 115.264 0.441 RESID 294 (K): HA 3.818 3.818 3.919 -0.101 RESID 294 (K): CA 59.223 59.223 57.344 1.879 RESID 294 (K): CB 32.977 32.977 31.682 1.295 RESID 294 (K): H 8.196 8.196 8.420 -0.224 RESID 295 (G): N 105.521 105.521 105.881 -0.360 RESID 295 (G): CA 44.915 44.915 44.752 0.163 RESID 295 (G): H 7.477 7.477 7.737 -0.260 RESID 296 (V): N 124.484 124.484 118.556 5.928 RESID 296 (V): HA 3.688 3.688 4.002 -0.314 RESID 296 (V): CA 64.080 64.080 62.001 2.079 RESID 296 (V): CB 32.188 32.188 32.514 -0.326 RESID 296 (V): H 7.086 7.086 7.131 -0.045 RESID 297 (K): N 130.868 130.868 124.339 6.529 RESID 297 (K): HA 3.925 3.925 4.240 -0.315 RESID 297 (K): CA 58.613 58.613 57.947 0.666 RESID 297 (K): CB 32.168 32.168 31.938 0.230 RESID 297 (K): H 8.373 8.373 8.807 -0.434 RESID 298 (N): N 117.231 117.231 115.408 1.823 RESID 298 (N): HA 4.310 4.310 4.892 -0.582 RESID 298 (N): CA 55.135 55.135 52.692 2.443 RESID 298 (N): CB 36.738 36.738 39.392 -2.654 RESID 298 (N): H 8.862 8.862 8.147 0.715 RESID 299 (M): N 122.013 122.013 123.622 -1.609 RESID 299 (M): HA 4.637 4.637 4.630 0.007 RESID 299 (M): CA 56.056 56.056 52.840 3.216 RESID 299 (M): CB 32.369 32.369 30.530 1.839 RESID 299 (M): H 7.892 7.892 7.460 0.432 RESID 300 (G): N 115.564 115.564 109.669 5.895 RESID 300 (G): H 8.060 8.060 8.109 -0.049 RESID 301 (K): HA 4.080 4.080 3.982 0.098 RESID 301 (K): CA 60.049 60.049 59.114 0.935 RESID 301 (K): CB 32.865 32.865 32.095 0.770 RESID 302 (K): N 117.891 117.891 119.249 -1.358 RESID 302 (K): HA 4.229 4.229 4.161 0.068 RESID 302 (K): CA 59.946 59.946 59.007 0.939 RESID 302 (K): CB 32.163 32.163 32.004 0.159 RESID 302 (K): H 8.411 8.411 8.373 0.038 RESID 303 (S): N 118.292 118.292 116.708 1.584 RESID 303 (S): HA 4.470 4.470 4.200 0.270 RESID 303 (S): CA 58.676 58.676 61.296 -2.620 RESID 303 (S): CB 64.022 64.022 63.241 0.781 RESID 303 (S): H 7.862 7.862 7.843 0.019 RESID 304 (Y): N 124.601 124.601 121.898 2.703 RESID 304 (Y): HA 3.993 3.993 4.187 -0.194 RESID 304 (Y): CA 62.840 62.840 61.686 1.154 RESID 304 (Y): CB 38.111 38.111 38.588 -0.477 RESID 304 (Y): H 8.317 8.317 7.904 0.413 RESID 305 (D): N 119.911 119.911 119.065 0.846 RESID 305 (D): HA 4.208 4.208 4.259 -0.051 RESID 305 (D): CA 57.475 57.475 58.042 -0.567 RESID 305 (D): CB 40.059 40.059 40.850 -0.791 RESID 305 (D): H 8.735 8.735 7.952 0.783 RESID 306 (E): N 121.824 121.824 120.025 1.799 RESID 306 (E): HA 4.087 4.087 4.068 0.019 RESID 306 (E): CA 59.651 59.651 59.044 0.607 RESID 306 (E): CB 29.867 29.867 29.819 0.048 RESID 306 (E): H 7.685 7.685 7.763 -0.078 RESID 307 (I): N 121.131 121.131 121.027 0.104 RESID 307 (I): HA 3.573 3.573 3.501 0.072 RESID 307 (I): CA 64.250 64.250 65.537 -1.287 RESID 307 (I): CB 38.330 38.330 37.892 0.438 RESID 307 (I): H 7.913 7.913 8.378 -0.465 RESID 308 (A): N 123.780 123.780 120.562 3.218 RESID 308 (A): HA 4.275 4.275 3.733 0.542 RESID 308 (A): CA 55.502 55.502 55.036 0.466 RESID 308 (A): CB 17.311 17.311 17.895 -0.584 RESID 308 (A): H 8.841 8.841 8.034 0.807 RESID 309 (E): N 120.518 120.518 119.206 1.312 RESID 309 (E): HA 4.051 4.051 3.955 0.096 RESID 309 (E): CA 59.445 59.445 59.579 -0.134 RESID 309 (E): CB 29.561 29.561 29.714 -0.153 RESID 309 (E): H 8.063 8.063 8.227 -0.164 RESID 310 (K): N 120.455 120.455 119.074 1.381 RESID 310 (K): HA 4.171 4.171 4.115 0.056 RESID 310 (K): CA 58.771 58.771 58.382 0.389 RESID 310 (K): CB 32.029 32.029 32.099 -0.070 RESID 310 (K): H 7.838 7.838 8.049 -0.211 RESID 311 (L): N 120.772 120.772 120.909 -0.137 RESID 311 (L): HA 3.955 3.955 3.986 -0.031 RESID 311 (L): CA 58.484 58.484 57.613 0.871 RESID 311 (L): CB 39.768 39.768 41.268 -1.500 RESID 311 (L): H 8.711 8.711 8.208 0.503 RESID 312 (N): N 118.930 118.930 118.195 0.735 RESID 312 (N): HA 4.061 4.061 4.408 -0.347 RESID 312 (N): CA 57.788 57.788 55.950 1.838 RESID 312 (N): CB 39.052 39.052 38.261 0.791 RESID 312 (N): H 7.885 7.885 8.196 -0.311 RESID 313 (D): N 122.333 122.333 119.709 2.624 RESID 313 (D): HA 4.357 4.357 4.421 -0.064 RESID 313 (D): CA 57.478 57.478 56.478 1.000 RESID 313 (D): CB 40.747 40.747 40.747 -0.000 RESID 313 (D): H 8.239 8.239 7.975 0.264 RESID 314 (L): N 119.010 119.010 116.599 2.411 RESID 314 (L): HA 4.259 4.259 4.052 0.207 RESID 314 (L): CA 55.795 55.795 56.408 -0.613 RESID 314 (L): CB 43.881 43.881 42.713 1.168 RESID 314 (L): H 7.614 7.614 7.491 0.123 RESID 315 (G): N 104.954 104.954 102.208 2.746 RESID 315 (G): CA 44.069 44.069 44.632 -0.563 RESID 315 (G): H 7.692 7.692 7.834 -0.142 RESID 316 (Y): N 119.450 119.450 122.722 -3.272 RESID 316 (Y): HA 4.719 4.719 4.966 -0.247 RESID 316 (Y): CA 55.137 55.137 54.220 0.917 RESID 316 (Y): CB 40.190 40.190 39.919 0.271 RESID 316 (Y): H 7.928 7.928 7.561 0.367 RESID 317 (P): HA 4.320 4.320 4.213 0.107 RESID 317 (P): CA 62.821 62.821 62.392 0.429 RESID 317 (P): CB 31.673 31.673 32.658 -0.985 RESID 318 (V): N 123.901 123.901 125.242 -1.341 RESID 318 (V): HA 3.827 3.827 3.131 0.696 RESID 318 (V): CA 64.988 64.988 64.037 0.952 RESID 318 (V): CB 31.780 31.780 32.017 -0.237 RESID 318 (V): H 9.153 9.153 8.133 1.020 RESID 319 (G): N 115.851 115.851 116.813 -0.962 RESID 319 (G): CA 45.032 45.032 45.234 -0.202 RESID 319 (G): H 9.247 9.247 8.535 0.712 RESID 320 (T): N 119.753 119.753 120.690 -0.937 RESID 320 (T): HA 4.166 4.166 4.346 -0.180 RESID 320 (T): CA 64.537 64.537 63.837 0.700 RESID 320 (T): CB 69.713 69.713 67.584 2.129 RESID 320 (T): H 8.026 8.026 7.997 0.029 RESID 321 (E): N 129.217 129.217 123.521 5.696 RESID 321 (E): HA 4.462 4.462 4.406 0.056 RESID 321 (E): CA 55.825 55.825 56.447 -0.622 RESID 321 (E): CB 30.777 30.777 29.765 1.012 RESID 321 (E): H 8.775 8.775 7.977 0.798 RESID 322 (L): N 127.196 127.196 116.850 10.346 RESID 322 (L): HA 4.585 4.585 4.360 0.225 RESID 322 (L): CA 54.328 54.328 55.981 -1.653 RESID 322 (L): CB 43.890 43.890 41.353 2.537 RESID 322 (L): H 8.497 8.497 7.883 0.614 RESID 323 (S): N 121.633 121.633 115.108 6.525 RESID 323 (S): HA 4.738 4.738 4.740 -0.002 RESID 323 (S): CA 56.957 56.957 56.367 0.590 RESID 323 (S): CB 62.654 62.654 63.371 -0.717 RESID 323 (S): H 9.063 9.063 7.821 1.242 RESID 324 (P): HA 4.207 4.207 4.603 -0.396 RESID 324 (P): CA 66.415 66.415 62.841 3.574 RESID 324 (P): CB 31.582 31.582 32.225 -0.643 RESID 325 (E): N 118.015 118.015 120.495 -2.480 RESID 325 (E): HA 4.104 4.104 3.970 0.134 RESID 325 (E): CA 60.257 60.257 59.294 0.963 RESID 325 (E): CB 29.004 29.004 28.454 0.550 RESID 325 (E): H 8.816 8.816 8.784 0.032 RESID 326 (Q): N 122.150 122.150 117.280 4.870 RESID 326 (Q): HA 4.087 4.087 4.118 -0.031 RESID 326 (Q): CA 58.867 58.867 57.523 1.344 RESID 326 (Q): CB 29.481 29.481 28.083 1.398 RESID 326 (Q): H 7.906 7.906 8.336 -0.430 RESID 327 (R): N 121.206 121.206 119.807 1.399 RESID 327 (R): HA 3.748 3.748 4.006 -0.258 RESID 327 (R): CA 60.546 60.546 59.549 0.997 RESID 327 (R): CB 30.358 30.358 29.999 0.359 RESID 327 (R): H 8.752 8.752 8.460 0.292 RESID 328 (E): N 119.292 119.292 119.623 -0.331 RESID 328 (E): HA 4.045 4.045 4.049 -0.004 RESID 328 (E): CA 59.383 59.383 59.360 0.023 RESID 328 (E): CB 29.376 29.376 29.168 0.208 RESID 328 (E): H 8.134 8.134 8.016 0.118 RESID 329 (S): N 114.822 114.822 115.971 -1.149 RESID 329 (S): HA 4.153 4.153 4.247 -0.094 RESID 329 (S): CA 61.575 61.575 60.731 0.844 RESID 329 (S): CB 62.999 62.999 63.076 -0.077 RESID 329 (S): H 8.019 8.019 7.560 0.459 RESID 330 (L): N 124.262 124.262 124.209 0.053 RESID 330 (L): HA 4.088 4.088 3.946 0.142 RESID 330 (L): CA 58.055 58.055 57.987 0.068 RESID 330 (L): CB 41.531 41.531 41.664 -0.133 RESID 330 (L): H 8.065 8.065 8.404 -0.339 RESID 331 (K): N 119.787 119.787 118.558 1.229 RESID 331 (K): HA 3.777 3.777 3.858 -0.081 RESID 331 (K): CA 60.542 60.542 59.643 0.899 RESID 331 (K): CB 32.460 32.460 31.675 0.785 RESID 331 (K): H 8.301 8.301 8.265 0.036 RESID 332 (K): N 118.371 118.371 118.827 -0.456 RESID 332 (K): HA 4.051 4.051 4.075 -0.024 RESID 332 (K): CA 59.287 59.287 58.542 0.745 RESID 332 (K): CB 32.330 32.330 32.321 0.009 RESID 332 (K): H 7.949 7.949 7.525 0.424 RESID 333 (R): N 121.162 121.162 119.400 1.762 RESID 333 (R): HA 3.996 3.996 4.116 -0.120 RESID 333 (R): CA 59.384 59.384 58.117 1.267 RESID 333 (R): CB 30.267 30.267 29.735 0.532 RESID 333 (R): H 7.861 7.861 7.698 0.163 RESID 334 (L): N 119.003 119.003 121.269 -2.266 RESID 334 (L): HA 3.809 3.809 4.014 -0.205 RESID 334 (L): CA 57.483 57.483 58.026 -0.543 RESID 334 (L): CB 40.927 40.927 41.991 -1.064 RESID 334 (L): H 8.147 8.147 8.597 -0.450 RESID 335 (E): N 120.234 120.234 117.511 2.723 RESID 335 (E): HA 4.012 4.012 3.981 0.031 RESID 335 (E): CA 59.212 59.212 58.823 0.389 RESID 335 (E): CB 29.659 29.659 29.605 0.054 RESID 335 (E): H 7.987 7.987 8.133 -0.146 RESID 336 (K): N 118.859 118.859 116.591 2.268 RESID 336 (K): HA 4.222 4.222 4.328 -0.106 RESID 336 (K): CA 57.780 57.780 55.692 2.088 RESID 336 (K): CB 32.314 32.314 32.620 -0.306 RESID 336 (K): H 7.516 7.516 7.450 0.066 RESID 337 (L): N 120.668 120.668 120.681 -0.013 RESID 337 (L): HA 4.112 4.112 3.962 0.150 RESID 337 (L): CA 56.784 56.784 57.123 -0.339 RESID 337 (L): CB 41.913 41.913 42.128 -0.215 RESID 337 (L): H 7.502 7.502 7.628 -0.126 RESID 338 (E): N 118.940 118.940 115.450 3.490 RESID 338 (E): HA 4.324 4.324 4.516 -0.192 RESID 338 (E): CA 56.672 56.672 55.217 1.456 RESID 338 (E): CB 30.780 30.780 31.424 -0.644 RESID 338 (E): H 7.670 7.670 7.891 -0.221 RESID 339 (D): N 122.178 122.178 123.428 -1.250 RESID 339 (D): HA 4.626 4.626 4.370 0.256 RESID 339 (D): CA 54.801 54.801 55.478 -0.677 RESID 339 (D): CB 41.251 41.251 40.926 0.325 RESID 339 (D): H 8.042 8.042 8.751 -0.709 RESID 340 (K): N 122.889 122.889 121.142 1.747 RESID 340 (K): HA 4.371 4.371 4.092 0.279 RESID 340 (K): CA 56.560 56.560 57.149 -0.589 RESID 340 (K): CB 32.807 32.807 32.530 0.277 RESID 340 (K): H 8.309 8.309 8.051 0.258 RESID 341 (G): N 110.423 110.423 107.788 2.635 RESID 341 (G): CA 45.586 45.586 44.926 0.660 RESID 341 (G): H 8.452 8.452 7.682 0.770 RESID 342 (G): N 109.655 109.655 106.419 3.236 RESID 342 (G): CA 45.463 45.463 44.722 0.741 RESID 342 (G): H 8.305 8.305 8.231 0.074 RESID 343 (N): N 119.720 119.720 117.856 1.864 RESID 343 (N): CA 53.210 53.210 52.300 0.910 RESID 343 (N): CB 39.578 39.578 41.240 -1.662 RESID 343 (N): H 8.364 8.364 8.998 -0.634 N HA C CA CB H RESID 233 (V): -0.099 0.216 ----- -0.236 1.985 -0.188 RESID 234 (F): 7.076 0.450 ----- -0.396 1.526 0.067 RESID 235 (G): 3.132 ----- ----- 0.235 ----- 0.186 RESID 236 (E): 2.109 -0.178 ----- 1.044 -0.912 0.089 RESID 237 (R): 1.182 ----- ----- ----- ----- -0.351 RESID 238 (P): ----- ----- ----- 0.283 -0.654 ----- RESID 239 (I): 2.563 -0.607 ----- 0.681 -1.641 -0.334 RESID 240 (A): 1.008 ----- ----- 0.994 -1.980 -0.443 RESID 241 (N): 1.071 ----- ----- 0.831 -1.677 -0.541 RESID 242 (T): 0.488 -0.437 ----- 0.120 -0.175 -0.432 RESID 243 (E): 1.427 -0.490 ----- 1.139 -2.749 -0.347 RESID 244 (Y): 1.515 -0.809 ----- 0.193 -1.612 -0.629 RESID 245 (S): 0.698 -0.719 ----- 1.487 -2.435 0.008 RESID 246 (G): 1.859 ----- ----- -0.059 ----- -0.487 RESID 247 (D): 0.813 -0.328 ----- 0.749 -2.208 -0.283 RESID 248 (Y): -2.077 0.064 ----- -0.951 -0.515 -0.579 RESID 249 (A): 6.947 0.012 ----- 1.371 -1.250 0.279 RESID 250 (Q): 1.675 -0.285 ----- -0.006 -1.413 -0.458 RESID 251 (R): 3.843 -0.366 ----- ----- ----- 0.238 RESID 252 (D): ----- -0.016 ----- -0.947 2.609 ----- RESID 253 (D): 1.379 0.029 ----- -1.932 0.397 0.249 RESID 254 (A): 2.269 0.040 ----- -0.547 0.540 -0.159 RESID 255 (K): 3.277 -0.184 ----- 0.817 0.459 0.283 RESID 256 (D): 0.434 -0.220 ----- 0.898 ----- 0.311 RESID 257 (L): -0.014 -0.173 ----- 0.009 0.160 0.389 RESID 258 (S): -0.545 0.128 ----- -1.056 0.683 -0.258 RESID 259 (A): -2.428 -0.113 ----- 0.200 -0.767 -0.444 RESID 260 (K): -0.455 0.285 ----- -1.260 0.249 0.249 RESID 261 (I): -2.045 -0.035 ----- 0.556 0.297 0.187 RESID 262 (E): 5.880 0.109 ----- 1.761 0.219 0.643 RESID 263 (S): 2.746 0.055 ----- 0.833 0.412 0.178 RESID 264 (M): -1.662 -0.347 ----- ----- ----- 0.086 RESID 265 (N): -4.359 -0.316 ----- 1.355 0.962 -0.798 RESID 266 (L): -1.407 -0.057 ----- -0.795 0.945 1.043 RESID 267 (S): 3.072 -0.276 ----- 1.146 -1.415 1.354 RESID 268 (A): -0.978 0.000 ----- 1.148 -0.469 -0.211 RESID 269 (R): -2.281 0.003 ----- 1.361 0.893 -0.329 RESID 270 (C): 3.703 -0.151 ----- -0.499 -0.610 -0.068 RESID 271 (F): -0.887 -0.358 ----- 1.319 0.134 1.323 RESID 272 (N): -2.050 -0.170 ----- -0.440 -0.087 0.085 RESID 273 (C): -1.924 0.161 ----- -1.237 -1.124 -0.918 RESID 274 (L): -0.270 -0.001 ----- -0.450 -0.023 -0.274 RESID 275 (D): 2.243 -0.063 ----- 0.343 2.476 0.559 RESID 276 (K): -0.388 -0.037 ----- 0.782 -0.436 -0.074 RESID 277 (I): 1.012 0.239 ----- -0.309 -0.863 -0.281 RESID 278 (G): 1.872 ----- ----- 1.162 ----- 0.197 RESID 279 (I): 0.153 -0.067 ----- -1.739 -1.057 -0.526 RESID 280 (K): 1.986 -0.004 ----- 1.396 -5.244 0.202 RESID 281 (Y): 3.772 0.390 ----- -0.158 1.669 1.083 RESID 282 (V): 1.410 -0.324 ----- 0.093 0.636 0.157 RESID 283 (G): -3.597 ----- ----- 0.558 ----- 0.338 RESID 284 (E): -3.815 -0.189 ----- 0.946 1.588 -0.490 RESID 285 (L): -4.113 0.143 ----- -0.765 0.503 -0.497 RESID 286 (V): -0.329 0.012 ----- -2.600 -0.238 -1.375 RESID 287 (L): -2.011 -0.150 ----- 0.346 1.563 -1.384 RESID 288 (M): 0.003 -0.058 ----- 1.500 3.863 -0.385 RESID 289 (S): -0.817 0.334 ----- -2.682 1.621 0.592 RESID 290 (E): -2.484 0.007 ----- 0.039 0.050 0.048 RESID 291 (E): 0.154 -0.235 ----- 0.970 0.359 -0.266 RESID 292 (E): 1.345 -0.183 ----- 0.637 0.509 -0.079 RESID 293 (L): 0.595 0.018 ----- 0.586 0.325 -0.013 RESID 294 (K): 0.441 -0.101 ----- 1.879 1.295 -0.224 RESID 295 (G): -0.360 ----- ----- 0.163 ----- -0.260 RESID 296 (V): 5.928 -0.314 ----- 2.079 -0.326 -0.045 RESID 297 (K): 6.529 -0.315 ----- 0.666 0.230 -0.434 RESID 298 (N): 1.823 -0.582 ----- 2.443 -2.654 0.715 RESID 299 (M): -1.609 0.007 ----- 3.216 1.839 0.432 RESID 300 (G): 5.895 ----- ----- ----- ----- -0.049 RESID 301 (K): ----- 0.098 ----- 0.935 0.770 ----- RESID 302 (K): -1.358 0.068 ----- 0.939 0.159 0.038 RESID 303 (S): 1.584 0.270 ----- -2.620 0.781 0.019 RESID 304 (Y): 2.703 -0.194 ----- 1.154 -0.477 0.413 RESID 305 (D): 0.846 -0.051 ----- -0.567 -0.791 0.783 RESID 306 (E): 1.799 0.019 ----- 0.607 0.048 -0.078 RESID 307 (I): 0.104 0.072 ----- -1.287 0.438 -0.465 RESID 308 (A): 3.218 0.542 ----- 0.466 -0.584 0.807 RESID 309 (E): 1.312 0.096 ----- -0.134 -0.153 -0.164 RESID 310 (K): 1.381 0.056 ----- 0.389 -0.070 -0.211 RESID 311 (L): -0.137 -0.031 ----- 0.871 -1.500 0.503 RESID 312 (N): 0.735 -0.347 ----- 1.838 0.791 -0.311 RESID 313 (D): 2.624 -0.064 ----- 1.000 -0.000 0.264 RESID 314 (L): 2.411 0.207 ----- -0.613 1.168 0.123 RESID 315 (G): 2.746 ----- ----- -0.563 ----- -0.142 RESID 316 (Y): -3.272 -0.247 ----- 0.917 0.271 0.367 RESID 317 (P): ----- 0.107 ----- 0.429 -0.985 ----- RESID 318 (V): -1.341 0.696 ----- 0.952 -0.237 1.020 RESID 319 (G): -0.962 ----- ----- -0.202 ----- 0.712 RESID 320 (T): -0.937 -0.180 ----- 0.700 2.129 0.029 RESID 321 (E): 5.696 0.056 ----- -0.622 1.012 0.798 RESID 322 (L): 10.346 0.225 ----- -1.653 2.537 0.614 RESID 323 (S): 6.525 -0.002 ----- 0.590 -0.717 1.242 RESID 324 (P): ----- -0.396 ----- 3.574 -0.643 ----- RESID 325 (E): -2.480 0.134 ----- 0.963 0.550 0.032 RESID 326 (Q): 4.870 -0.031 ----- 1.344 1.398 -0.430 RESID 327 (R): 1.399 -0.258 ----- 0.997 0.359 0.292 RESID 328 (E): -0.331 -0.004 ----- 0.023 0.208 0.118 RESID 329 (S): -1.149 -0.094 ----- 0.844 -0.077 0.459 RESID 330 (L): 0.053 0.142 ----- 0.068 -0.133 -0.339 RESID 331 (K): 1.229 -0.081 ----- 0.899 0.785 0.036 RESID 332 (K): -0.456 -0.024 ----- 0.745 0.009 0.424 RESID 333 (R): 1.762 -0.120 ----- 1.267 0.532 0.163 RESID 334 (L): -2.266 -0.205 ----- -0.543 -1.064 -0.450 RESID 335 (E): 2.723 0.031 ----- 0.389 0.054 -0.146 RESID 336 (K): 2.268 -0.106 ----- 2.088 -0.306 0.066 RESID 337 (L): -0.013 0.150 ----- -0.339 -0.215 -0.126 RESID 338 (E): 3.490 -0.192 ----- 1.456 -0.644 -0.221 RESID 339 (D): -1.250 0.256 ----- -0.677 0.325 -0.709 RESID 340 (K): 1.747 0.279 ----- -0.589 0.277 0.258 RESID 341 (G): 2.635 ----- ----- 0.660 ----- 0.770 RESID 342 (G): 3.236 ----- ----- 0.741 ----- 0.074 RESID 343 (N): 1.864 ----- ----- 0.910 -1.662 -0.634 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 107 Average Difference: -1.002 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 115 Average Difference: 0.038 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 108 Average Difference: -0.369 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 97 Average Difference: -0.008 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 107 Average Difference: -0.022 +/- 0.507 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 109.791 0.266 RESID 232 (G): CA 45.411 45.411 45.221 0.190 RESID 232 (G): H 8.313 8.313 8.762 -0.449 RESID 233 (V): N 120.049 120.049 117.624 2.425 RESID 233 (V): HA 4.029 4.029 5.111 -1.082 RESID 233 (V): CA 62.498 62.498 60.733 1.766 RESID 233 (V): CB 32.687 32.687 34.240 -1.553 RESID 233 (V): H 7.866 7.866 9.065 -1.199 RESID 234 (F): N 124.212 124.212 120.216 3.996 RESID 234 (F): HA 4.617 4.617 5.006 -0.389 RESID 234 (F): CA 57.999 57.999 57.142 0.857 RESID 234 (F): CB 39.537 39.537 40.097 -0.560 RESID 234 (F): H 8.342 8.342 8.001 0.341 RESID 235 (G): N 111.312 111.312 107.772 3.540 RESID 235 (G): CA 45.343 45.343 45.499 -0.156 RESID 235 (G): H 8.189 8.189 8.626 -0.437 RESID 236 (E): N 121.464 121.464 119.517 1.947 RESID 236 (E): HA 4.284 4.284 4.149 0.135 RESID 236 (E): CA 56.450 56.450 56.470 -0.020 RESID 236 (E): CB 30.569 30.569 28.819 1.750 RESID 236 (E): H 8.222 8.222 8.315 -0.093 RESID 237 (R): N 124.006 124.006 119.791 4.215 RESID 237 (R): H 8.323 8.323 8.156 0.167 RESID 238 (P): CA 63.221 63.221 62.306 0.915 RESID 238 (P): CB 32.087 32.087 30.457 1.630 RESID 239 (I): N 122.235 122.235 121.367 0.868 RESID 239 (I): HA 4.101 4.101 4.006 0.095 RESID 239 (I): CA 61.230 61.230 62.765 -1.535 RESID 239 (I): CB 38.860 38.860 38.843 0.017 RESID 239 (I): H 8.177 8.177 7.838 0.339 RESID 240 (A): N 128.772 128.772 130.603 -1.831 RESID 240 (A): CA 52.460 52.460 52.114 0.346 RESID 240 (A): CB 19.531 19.531 20.193 -0.662 RESID 240 (A): H 8.328 8.328 8.000 0.328 RESID 241 (N): N 119.442 119.442 117.384 2.058 RESID 241 (N): CA 53.467 53.467 53.095 0.372 RESID 241 (N): CB 39.348 39.348 38.914 0.434 RESID 241 (N): H 8.422 8.422 8.521 -0.099 RESID 242 (T): N 114.938 114.938 111.699 3.239 RESID 242 (T): HA 4.307 4.307 3.844 0.463 RESID 242 (T): CA 62.174 62.174 63.080 -0.906 RESID 242 (T): CB 69.932 69.932 67.065 2.867 RESID 242 (T): H 8.082 8.082 7.836 0.246 RESID 243 (E): N 123.680 123.680 120.713 2.967 RESID 243 (E): HA 4.258 4.258 4.043 0.215 RESID 243 (E): CA 56.781 56.781 56.800 -0.019 RESID 243 (E): CB 30.249 30.249 30.308 -0.059 RESID 243 (E): H 8.371 8.371 8.049 0.322 RESID 244 (Y): N 122.144 122.144 118.746 3.398 RESID 244 (Y): HA 4.244 4.244 4.860 -0.616 RESID 244 (Y): CA 57.966 57.966 57.865 0.101 RESID 244 (Y): CB 38.905 38.905 40.239 -1.334 RESID 244 (Y): H 8.167 8.167 8.587 -0.420 RESID 245 (S): N 119.209 119.209 118.555 0.654 RESID 245 (S): HA 4.421 4.421 4.831 -0.410 RESID 245 (S): CA 58.339 58.339 57.819 0.520 RESID 245 (S): CB 64.151 64.151 65.498 -1.347 RESID 245 (S): H 8.212 8.212 8.576 -0.364 RESID 246 (G): N 111.084 111.084 109.961 1.123 RESID 246 (G): CA 45.462 45.462 45.698 -0.236 RESID 246 (G): H 7.773 7.773 8.506 -0.733 RESID 247 (D): N 121.192 121.192 120.801 0.391 RESID 247 (D): HA 4.572 4.572 4.840 -0.268 RESID 247 (D): CA 54.485 54.485 53.544 0.941 RESID 247 (D): CB 41.262 41.262 41.443 -0.181 RESID 247 (D): H 8.164 8.164 8.570 -0.406 RESID 248 (Y): N 121.775 121.775 118.485 3.290 RESID 248 (Y): HA 4.457 4.457 4.362 0.095 RESID 248 (Y): CA 58.297 58.297 58.369 -0.072 RESID 248 (Y): CB 38.680 38.680 38.406 0.274 RESID 248 (Y): H 8.089 8.089 8.061 0.028 RESID 249 (A): N 125.380 125.380 118.979 6.401 RESID 249 (A): HA 4.533 4.533 4.318 0.215 RESID 249 (A): CA 52.742 52.742 51.056 1.685 RESID 249 (A): CB 19.157 19.157 21.170 -2.013 RESID 249 (A): H 8.070 8.070 6.606 1.464 RESID 250 (Q): N 119.783 119.783 117.982 1.801 RESID 250 (Q): HA 4.212 4.212 4.501 -0.289 RESID 250 (Q): CA 56.009 56.009 55.328 0.681 RESID 250 (Q): CB 29.327 29.327 29.759 -0.432 RESID 250 (Q): H 8.104 8.104 8.415 -0.311 RESID 251 (R): N 123.242 123.242 120.327 2.915 RESID 251 (R): HA 4.286 4.286 4.506 -0.220 RESID 251 (R): H 8.201 8.201 8.088 0.113 RESID 252 (D): HA 4.639 4.639 4.536 0.103 RESID 252 (D): CA 54.426 54.426 55.154 -0.728 RESID 252 (D): CB 41.970 41.970 40.942 1.028 RESID 253 (D): N 122.466 122.466 120.050 2.416 RESID 253 (D): HA 4.550 4.550 4.481 0.069 RESID 253 (D): CA 54.992 54.992 55.421 -0.429 RESID 253 (D): CB 41.071 41.071 40.596 0.475 RESID 253 (D): H 8.357 8.357 8.578 -0.221 RESID 254 (A): N 123.795 123.795 121.617 2.178 RESID 254 (A): HA 4.255 4.255 4.163 0.092 RESID 254 (A): CA 53.297 53.297 53.921 -0.624 RESID 254 (A): CB 18.729 18.729 18.340 0.389 RESID 254 (A): H 8.163 8.163 8.151 0.012 RESID 255 (K): N 120.633 120.633 118.707 1.926 RESID 255 (K): HA 4.162 4.162 4.098 0.064 RESID 255 (K): CA 57.764 57.764 58.418 -0.654 RESID 255 (K): CB 32.685 32.685 32.614 0.072 RESID 255 (K): H 8.066 8.066 7.795 0.271 RESID 256 (D): N 120.534 120.534 119.025 1.509 RESID 256 (D): HA 4.534 4.534 4.717 -0.183 RESID 256 (D): CA 55.790 55.790 53.625 2.165 RESID 256 (D): H 8.256 8.256 7.947 0.309 RESID 257 (L): N 119.499 119.499 119.461 0.038 RESID 257 (L): HA 4.031 4.031 4.152 -0.121 RESID 257 (L): CA 56.320 56.320 56.657 -0.337 RESID 257 (L): CB 41.589 41.589 41.571 0.019 RESID 257 (L): H 8.090 8.090 7.504 0.586 RESID 258 (S): N 113.507 113.507 113.969 -0.462 RESID 258 (S): HA 4.237 4.237 4.091 0.146 RESID 258 (S): CA 57.679 57.679 58.507 -0.828 RESID 258 (S): CB 63.566 63.566 62.867 0.699 RESID 258 (S): H 7.917 7.917 8.242 -0.325 RESID 259 (A): N 123.418 123.418 125.705 -2.287 RESID 259 (A): HA 4.345 4.345 4.469 -0.124 RESID 259 (A): CA 52.098 52.098 52.392 -0.294 RESID 259 (A): CB 19.396 19.396 19.750 -0.354 RESID 259 (A): H 7.027 7.027 7.569 -0.542 RESID 260 (K): N 121.080 121.080 121.095 -0.015 RESID 260 (K): HA 4.910 4.910 4.519 0.391 RESID 260 (K): CA 56.080 56.080 57.279 -1.199 RESID 260 (K): CB 33.089 33.089 32.608 0.481 RESID 260 (K): H 8.842 8.842 8.637 0.205 RESID 261 (I): N 120.615 120.615 124.617 -4.002 RESID 261 (I): HA 3.832 3.832 3.861 -0.029 RESID 261 (I): CA 65.344 65.344 65.237 0.107 RESID 261 (I): CB 38.132 38.132 37.741 0.391 RESID 261 (I): H 8.526 8.526 8.120 0.406 RESID 262 (E): N 124.074 124.074 119.587 4.487 RESID 262 (E): HA 3.987 3.987 3.872 0.115 RESID 262 (E): CA 59.694 59.694 58.385 1.310 RESID 262 (E): CB 29.039 29.039 28.165 0.875 RESID 262 (E): H 9.534 9.534 8.872 0.662 RESID 263 (S): N 115.833 115.833 114.133 1.700 RESID 263 (S): HA 4.349 4.349 4.338 0.011 RESID 263 (S): CA 60.178 60.178 60.055 0.123 RESID 263 (S): CB 64.041 64.041 63.070 0.971 RESID 263 (S): H 7.929 7.929 7.771 0.158 RESID 264 (M): N 120.055 120.055 118.601 1.454 RESID 264 (M): HA 4.238 4.238 4.649 -0.411 RESID 264 (M): H 7.651 7.651 7.482 0.169 RESID 265 (N): N 116.108 116.108 117.606 -1.498 RESID 265 (N): HA 4.361 4.361 4.340 0.021 RESID 265 (N): CA 54.272 54.272 53.730 0.542 RESID 265 (N): CB 37.620 37.620 37.349 0.271 RESID 265 (N): H 7.876 7.876 7.880 -0.004 RESID 266 (L): N 119.318 119.318 118.360 0.958 RESID 266 (L): HA 4.399 4.399 4.445 -0.046 RESID 266 (L): CA 54.266 54.266 54.841 -0.575 RESID 266 (L): CB 43.892 43.892 42.894 0.998 RESID 266 (L): H 8.625 8.625 8.098 0.527 RESID 267 (S): N 120.886 120.886 116.668 4.218 RESID 267 (S): HA 4.206 4.206 4.343 -0.137 RESID 267 (S): CA 58.963 58.963 57.917 1.046 RESID 267 (S): CB 63.245 63.245 64.599 -1.354 RESID 267 (S): H 10.436 10.436 8.815 1.621 RESID 268 (A): N 125.713 125.713 130.309 -4.596 RESID 268 (A): HA 4.174 4.174 4.182 -0.008 RESID 268 (A): CA 56.075 56.075 54.617 1.458 RESID 268 (A): CB 17.940 17.940 18.805 -0.865 RESID 268 (A): H 8.709 8.709 8.990 -0.281 RESID 269 (R): N 116.701 116.701 118.402 -1.701 RESID 269 (R): HA 4.103 4.103 4.110 -0.007 RESID 269 (R): CA 59.536 59.536 58.069 1.466 RESID 269 (R): CB 29.883 29.883 29.137 0.746 RESID 269 (R): H 8.452 8.452 8.002 0.450 RESID 270 (C): N 121.875 121.875 119.595 2.280 RESID 270 (C): HA 4.026 4.026 4.212 -0.186 RESID 270 (C): CA 62.503 62.503 62.623 -0.120 RESID 270 (C): CB 26.925 26.925 27.372 -0.447 RESID 270 (C): H 7.600 7.600 7.623 -0.023 RESID 271 (F): N 118.907 118.907 120.320 -1.413 RESID 271 (F): HA 3.780 3.780 4.117 -0.337 RESID 271 (F): CA 62.526 62.526 61.479 1.047 RESID 271 (F): CB 39.345 39.345 39.233 0.112 RESID 271 (F): H 8.982 8.982 7.927 1.055 RESID 272 (N): N 116.571 116.571 118.129 -1.558 RESID 272 (N): HA 4.214 4.214 4.430 -0.216 RESID 272 (N): CA 56.645 56.645 56.898 -0.253 RESID 272 (N): CB 38.451 38.451 38.527 -0.076 RESID 272 (N): H 8.791 8.791 8.646 0.145 RESID 273 (C): N 117.576 117.576 120.381 -2.805 RESID 273 (C): HA 4.189 4.189 3.984 0.205 RESID 273 (C): CA 62.465 62.465 63.449 -0.984 RESID 273 (C): CB 26.474 26.474 27.750 -1.276 RESID 273 (C): H 7.483 7.483 7.970 -0.487 RESID 274 (L): N 118.779 118.779 119.644 -0.865 RESID 274 (L): HA 3.983 3.983 3.818 0.165 RESID 274 (L): CA 56.598 56.598 57.620 -1.022 RESID 274 (L): CB 41.839 41.839 41.536 0.303 RESID 274 (L): H 7.122 7.122 8.031 -0.909 RESID 275 (D): N 121.170 121.170 117.733 3.437 RESID 275 (D): HA 4.084 4.084 4.126 -0.042 RESID 275 (D): CA 57.349 57.349 57.083 0.266 RESID 275 (D): CB 43.084 43.084 40.583 2.501 RESID 275 (D): H 8.736 8.736 8.141 0.595 RESID 276 (K): N 117.184 117.184 117.865 -0.681 RESID 276 (K): HA 4.042 4.042 4.079 -0.037 RESID 276 (K): CA 58.516 58.516 58.656 -0.140 RESID 276 (K): CB 32.087 32.087 32.633 -0.546 RESID 276 (K): H 7.873 7.873 7.492 0.381 RESID 277 (I): N 111.434 111.434 111.865 -0.431 RESID 277 (I): HA 4.553 4.553 4.109 0.444 RESID 277 (I): CA 61.255 61.255 62.254 -0.999 RESID 277 (I): CB 37.994 37.994 38.465 -0.471 RESID 277 (I): H 6.951 6.951 7.354 -0.403 RESID 278 (G): N 110.193 110.193 107.871 2.322 RESID 278 (G): CA 45.897 45.897 44.709 1.188 RESID 278 (G): H 7.704 7.704 7.531 0.173 RESID 279 (I): N 122.450 122.450 123.422 -0.972 RESID 279 (I): HA 3.902 3.902 3.840 0.062 RESID 279 (I): CA 61.185 61.185 62.026 -0.841 RESID 279 (I): CB 36.251 36.251 36.554 -0.303 RESID 279 (I): H 7.428 7.428 8.003 -0.575 RESID 280 (K): N 127.058 127.058 124.353 2.705 RESID 280 (K): HA 4.335 4.335 3.914 0.421 RESID 280 (K): CA 57.172 57.172 57.139 0.033 RESID 280 (K): CB 28.810 28.810 33.008 -4.198 RESID 280 (K): H 9.492 9.492 7.686 1.806 RESID 281 (Y): N 121.504 121.504 113.110 8.394 RESID 281 (Y): HA 5.385 5.385 5.061 0.324 RESID 281 (Y): CA 56.978 56.978 56.679 0.298 RESID 281 (Y): CB 42.226 42.226 41.485 0.741 RESID 281 (Y): H 9.048 9.048 7.362 1.686 RESID 282 (V): N 124.328 124.328 122.506 1.822 RESID 282 (V): HA 3.396 3.396 3.717 -0.321 RESID 282 (V): CA 67.157 67.157 67.133 0.024 RESID 282 (V): CB 32.199 32.199 31.602 0.597 RESID 282 (V): H 9.168 9.168 9.096 0.072 RESID 283 (G): N 104.049 104.049 107.542 -3.493 RESID 283 (G): CA 48.390 48.390 47.711 0.679 RESID 283 (G): H 8.949 8.949 8.763 0.186 RESID 284 (E): N 117.609 117.609 121.683 -4.074 RESID 284 (E): HA 3.900 3.900 4.084 -0.184 RESID 284 (E): CA 59.978 59.978 59.326 0.652 RESID 284 (E): CB 30.941 30.941 29.146 1.795 RESID 284 (E): H 7.669 7.669 8.183 -0.514 RESID 285 (L): N 116.945 116.945 121.060 -4.115 RESID 285 (L): HA 4.203 4.203 4.054 0.149 RESID 285 (L): CA 57.098 57.098 57.827 -0.729 RESID 285 (L): CB 42.620 42.620 42.061 0.559 RESID 285 (L): H 7.433 7.433 8.126 -0.693 RESID 286 (V): N 118.498 118.498 119.730 -1.232 RESID 286 (V): HA 3.895 3.895 3.826 0.069 RESID 286 (V): CA 64.261 64.261 67.136 -2.875 RESID 286 (V): CB 31.886 31.886 31.929 -0.043 RESID 286 (V): H 6.921 6.921 8.419 -1.498 RESID 287 (L): N 116.687 116.687 117.905 -1.218 RESID 287 (L): HA 4.062 4.062 4.263 -0.201 RESID 287 (L): CA 55.996 55.996 55.498 0.498 RESID 287 (L): CB 43.645 43.645 42.141 1.504 RESID 287 (L): H 6.993 6.993 8.326 -1.333 RESID 288 (M): N 120.843 120.843 120.374 0.469 RESID 288 (M): HA 4.402 4.402 4.308 0.094 RESID 288 (M): CA 56.789 56.789 54.972 1.817 RESID 288 (M): CB 34.830 34.830 31.103 3.727 RESID 288 (M): H 7.253 7.253 7.438 -0.185 RESID 289 (S): N 118.474 118.474 119.032 -0.558 RESID 289 (S): HA 4.614 4.614 4.201 0.413 RESID 289 (S): CA 56.946 56.946 59.808 -2.862 RESID 289 (S): CB 65.642 65.642 64.006 1.636 RESID 289 (S): H 8.786 8.786 8.186 0.600 RESID 290 (E): N 122.996 122.996 124.734 -1.738 RESID 290 (E): HA 3.958 3.958 3.968 -0.010 RESID 290 (E): CA 60.482 60.482 60.470 0.012 RESID 290 (E): CB 30.011 30.011 29.875 0.136 RESID 290 (E): H 9.033 9.033 8.512 0.521 RESID 291 (E): N 117.079 117.079 117.042 0.037 RESID 291 (E): HA 3.863 3.863 4.081 -0.218 RESID 291 (E): CA 59.707 59.707 59.236 0.471 RESID 291 (E): CB 29.375 29.375 28.910 0.465 RESID 291 (E): H 8.461 8.461 8.674 -0.213 RESID 292 (E): N 121.622 121.622 119.427 2.195 RESID 292 (E): HA 3.926 3.926 4.153 -0.227 RESID 292 (E): CA 59.165 59.165 58.256 0.909 RESID 292 (E): CB 30.127 30.127 29.393 0.734 RESID 292 (E): H 7.828 7.828 7.915 -0.087 RESID 293 (L): N 122.422 122.422 121.898 0.524 RESID 293 (L): HA 4.163 4.163 4.145 0.018 RESID 293 (L): CA 58.416 58.416 57.837 0.579 RESID 293 (L): CB 42.603 42.603 42.228 0.375 RESID 293 (L): H 8.384 8.384 8.478 -0.094 RESID 294 (K): N 115.705 115.705 116.248 -0.543 RESID 294 (K): HA 3.818 3.818 3.909 -0.091 RESID 294 (K): CA 59.223 59.223 57.083 2.140 RESID 294 (K): CB 32.977 32.977 31.611 1.365 RESID 294 (K): H 8.196 8.196 8.512 -0.316 RESID 295 (G): N 105.521 105.521 106.339 -0.818 RESID 295 (G): CA 44.915 44.915 44.566 0.349 RESID 295 (G): H 7.477 7.477 7.700 -0.223 RESID 296 (V): N 124.484 124.484 118.696 5.788 RESID 296 (V): HA 3.688 3.688 3.961 -0.273 RESID 296 (V): CA 64.080 64.080 62.505 1.575 RESID 296 (V): CB 32.188 32.188 32.182 0.006 RESID 296 (V): H 7.086 7.086 7.140 -0.054 RESID 297 (K): N 130.868 130.868 123.253 7.615 RESID 297 (K): HA 3.925 3.925 4.437 -0.512 RESID 297 (K): CA 58.613 58.613 57.605 1.008 RESID 297 (K): CB 32.168 32.168 32.787 -0.619 RESID 297 (K): H 8.373 8.373 8.748 -0.375 RESID 298 (N): N 117.231 117.231 116.799 0.432 RESID 298 (N): HA 4.310 4.310 4.883 -0.573 RESID 298 (N): CA 55.135 55.135 52.804 2.331 RESID 298 (N): CB 36.738 36.738 38.760 -2.022 RESID 298 (N): H 8.862 8.862 8.187 0.675 RESID 299 (M): N 122.013 122.013 120.405 1.608 RESID 299 (M): HA 4.637 4.637 4.250 0.387 RESID 299 (M): CA 56.056 56.056 56.290 -0.234 RESID 299 (M): CB 32.369 32.369 32.956 -0.587 RESID 299 (M): H 7.892 7.892 8.001 -0.109 RESID 300 (G): N 115.564 115.564 103.178 12.386 RESID 300 (G): H 8.060 8.060 7.788 0.272 RESID 301 (K): HA 4.080 4.080 4.076 0.004 RESID 301 (K): CA 60.049 60.049 59.021 1.028 RESID 301 (K): CB 32.865 32.865 32.434 0.431 RESID 302 (K): N 117.891 117.891 119.415 -1.524 RESID 302 (K): HA 4.229 4.229 4.153 0.076 RESID 302 (K): CA 59.946 59.946 59.404 0.542 RESID 302 (K): CB 32.163 32.163 31.995 0.167 RESID 302 (K): H 8.411 8.411 8.552 -0.141 RESID 303 (S): N 118.292 118.292 115.736 2.556 RESID 303 (S): HA 4.470 4.470 4.224 0.246 RESID 303 (S): CA 58.676 58.676 61.565 -2.889 RESID 303 (S): CB 64.022 64.022 62.862 1.160 RESID 303 (S): H 7.862 7.862 8.146 -0.284 RESID 304 (Y): N 124.601 124.601 122.643 1.958 RESID 304 (Y): HA 3.993 3.993 4.200 -0.207 RESID 304 (Y): CA 62.840 62.840 61.698 1.142 RESID 304 (Y): CB 38.111 38.111 38.521 -0.410 RESID 304 (Y): H 8.317 8.317 8.413 -0.096 RESID 305 (D): N 119.911 119.911 118.863 1.048 RESID 305 (D): HA 4.208 4.208 4.227 -0.019 RESID 305 (D): CA 57.475 57.475 58.033 -0.558 RESID 305 (D): CB 40.059 40.059 40.853 -0.794 RESID 305 (D): H 8.735 8.735 8.173 0.562 RESID 306 (E): N 121.824 121.824 119.498 2.326 RESID 306 (E): HA 4.087 4.087 4.041 0.046 RESID 306 (E): CA 59.651 59.651 58.786 0.865 RESID 306 (E): CB 29.867 29.867 29.325 0.542 RESID 306 (E): H 7.685 7.685 8.108 -0.423 RESID 307 (I): N 121.131 121.131 122.455 -1.324 RESID 307 (I): HA 3.573 3.573 3.582 -0.009 RESID 307 (I): CA 64.250 64.250 65.323 -1.073 RESID 307 (I): CB 38.330 38.330 37.843 0.487 RESID 307 (I): H 7.913 7.913 8.388 -0.475 RESID 308 (A): N 123.780 123.780 120.182 3.598 RESID 308 (A): HA 4.275 4.275 3.780 0.495 RESID 308 (A): CA 55.502 55.502 54.792 0.710 RESID 308 (A): CB 17.311 17.311 17.954 -0.643 RESID 308 (A): H 8.841 8.841 8.187 0.654 RESID 309 (E): N 120.518 120.518 119.274 1.244 RESID 309 (E): HA 4.051 4.051 4.052 -0.001 RESID 309 (E): CA 59.445 59.445 59.102 0.343 RESID 309 (E): CB 29.561 29.561 29.544 0.017 RESID 309 (E): H 8.063 8.063 8.061 0.002 RESID 310 (K): N 120.455 120.455 119.845 0.610 RESID 310 (K): HA 4.171 4.171 4.144 0.027 RESID 310 (K): CA 58.771 58.771 58.357 0.414 RESID 310 (K): CB 32.029 32.029 32.114 -0.085 RESID 310 (K): H 7.838 7.838 8.169 -0.331 RESID 311 (L): N 120.772 120.772 120.956 -0.184 RESID 311 (L): HA 3.955 3.955 4.018 -0.063 RESID 311 (L): CA 58.484 58.484 57.566 0.918 RESID 311 (L): CB 39.768 39.768 41.140 -1.372 RESID 311 (L): H 8.711 8.711 8.374 0.337 RESID 312 (N): N 118.930 118.930 118.727 0.203 RESID 312 (N): HA 4.061 4.061 4.419 -0.358 RESID 312 (N): CA 57.788 57.788 56.824 0.964 RESID 312 (N): CB 39.052 39.052 38.180 0.872 RESID 312 (N): H 7.885 7.885 8.040 -0.155 RESID 313 (D): N 122.333 122.333 119.638 2.695 RESID 313 (D): HA 4.357 4.357 4.402 -0.045 RESID 313 (D): CA 57.478 57.478 56.216 1.262 RESID 313 (D): CB 40.747 40.747 40.883 -0.136 RESID 313 (D): H 8.239 8.239 7.944 0.295 RESID 314 (L): N 119.010 119.010 118.425 0.585 RESID 314 (L): HA 4.259 4.259 3.972 0.287 RESID 314 (L): CA 55.795 55.795 56.667 -0.872 RESID 314 (L): CB 43.881 43.881 42.635 1.246 RESID 314 (L): H 7.614 7.614 7.427 0.187 RESID 315 (G): N 104.954 104.954 102.400 2.554 RESID 315 (G): CA 44.069 44.069 44.569 -0.500 RESID 315 (G): H 7.692 7.692 7.641 0.051 RESID 316 (Y): N 119.450 119.450 122.216 -2.766 RESID 316 (Y): HA 4.719 4.719 5.019 -0.299 RESID 316 (Y): CA 55.137 55.137 54.224 0.914 RESID 316 (Y): CB 40.190 40.190 40.633 -0.443 RESID 316 (Y): H 7.928 7.928 7.614 0.314 RESID 317 (P): HA 4.320 4.320 4.243 0.077 RESID 317 (P): CA 62.821 62.821 62.512 0.309 RESID 317 (P): CB 31.673 31.673 32.241 -0.568 RESID 318 (V): N 123.901 123.901 125.905 -2.004 RESID 318 (V): HA 3.827 3.827 3.245 0.582 RESID 318 (V): CA 64.988 64.988 64.065 0.923 RESID 318 (V): CB 31.780 31.780 32.144 -0.364 RESID 318 (V): H 9.153 9.153 8.146 1.007 RESID 319 (G): N 115.851 115.851 115.183 0.668 RESID 319 (G): CA 45.032 45.032 45.210 -0.178 RESID 319 (G): H 9.247 9.247 8.720 0.527 RESID 320 (T): N 119.753 119.753 116.079 3.674 RESID 320 (T): HA 4.166 4.166 4.551 -0.385 RESID 320 (T): CA 64.537 64.537 61.982 2.555 RESID 320 (T): CB 69.713 69.713 68.971 0.742 RESID 320 (T): H 8.026 8.026 8.148 -0.122 RESID 321 (E): N 129.217 129.217 125.873 3.344 RESID 321 (E): HA 4.462 4.462 4.647 -0.185 RESID 321 (E): CA 55.825 55.825 55.986 -0.161 RESID 321 (E): CB 30.777 30.777 30.598 0.179 RESID 321 (E): H 8.775 8.775 8.698 0.077 RESID 322 (L): N 127.196 127.196 125.143 2.053 RESID 322 (L): HA 4.585 4.585 4.490 0.095 RESID 322 (L): CA 54.328 54.328 55.701 -1.373 RESID 322 (L): CB 43.890 43.890 43.233 0.657 RESID 322 (L): H 8.497 8.497 8.618 -0.121 RESID 323 (S): N 121.633 121.633 111.836 9.797 RESID 323 (S): HA 4.738 4.738 4.758 -0.020 RESID 323 (S): CA 56.957 56.957 57.017 -0.060 RESID 323 (S): CB 62.654 62.654 63.690 -1.036 RESID 323 (S): H 9.063 9.063 7.937 1.126 RESID 324 (P): HA 4.207 4.207 4.597 -0.390 RESID 324 (P): CA 66.415 66.415 62.894 3.521 RESID 324 (P): CB 31.582 31.582 30.786 0.796 RESID 325 (E): N 118.015 118.015 121.457 -3.442 RESID 325 (E): HA 4.104 4.104 3.872 0.232 RESID 325 (E): CA 60.257 60.257 59.546 0.711 RESID 325 (E): CB 29.004 29.004 29.004 -0.000 RESID 325 (E): H 8.816 8.816 8.342 0.474 RESID 326 (Q): N 122.150 122.150 117.622 4.528 RESID 326 (Q): HA 4.087 4.087 4.036 0.051 RESID 326 (Q): CA 58.867 58.867 57.868 0.999 RESID 326 (Q): CB 29.481 29.481 28.003 1.478 RESID 326 (Q): H 7.906 7.906 8.540 -0.634 RESID 327 (R): N 121.206 121.206 119.905 1.301 RESID 327 (R): HA 3.748 3.748 4.019 -0.271 RESID 327 (R): CA 60.546 60.546 59.106 1.440 RESID 327 (R): CB 30.358 30.358 29.877 0.481 RESID 327 (R): H 8.752 8.752 8.234 0.518 RESID 328 (E): N 119.292 119.292 119.506 -0.214 RESID 328 (E): HA 4.045 4.045 4.155 -0.110 RESID 328 (E): CA 59.383 59.383 59.051 0.332 RESID 328 (E): CB 29.376 29.376 29.049 0.327 RESID 328 (E): H 8.134 8.134 8.147 -0.013 RESID 329 (S): N 114.822 114.822 116.025 -1.203 RESID 329 (S): HA 4.153 4.153 4.195 -0.042 RESID 329 (S): CA 61.575 61.575 60.910 0.665 RESID 329 (S): CB 62.999 62.999 63.031 -0.032 RESID 329 (S): H 8.019 8.019 7.838 0.181 RESID 330 (L): N 124.262 124.262 124.545 -0.283 RESID 330 (L): HA 4.088 4.088 3.963 0.125 RESID 330 (L): CA 58.055 58.055 58.215 -0.160 RESID 330 (L): CB 41.531 41.531 41.744 -0.213 RESID 330 (L): H 8.065 8.065 7.711 0.354 RESID 331 (K): N 119.787 119.787 118.687 1.100 RESID 331 (K): HA 3.777 3.777 3.885 -0.108 RESID 331 (K): CA 60.542 60.542 59.712 0.830 RESID 331 (K): CB 32.460 32.460 32.049 0.411 RESID 331 (K): H 8.301 8.301 8.239 0.062 RESID 332 (K): N 118.371 118.371 119.027 -0.656 RESID 332 (K): HA 4.051 4.051 4.036 0.015 RESID 332 (K): CA 59.287 59.287 58.685 0.602 RESID 332 (K): CB 32.330 32.330 32.285 0.045 RESID 332 (K): H 7.949 7.949 8.055 -0.106 RESID 333 (R): N 121.162 121.162 119.070 2.092 RESID 333 (R): HA 3.996 3.996 4.101 -0.105 RESID 333 (R): CA 59.384 59.384 58.799 0.585 RESID 333 (R): CB 30.267 30.267 30.331 -0.063 RESID 333 (R): H 7.861 7.861 7.809 0.052 RESID 334 (L): N 119.003 119.003 121.839 -2.836 RESID 334 (L): HA 3.809 3.809 3.954 -0.145 RESID 334 (L): CA 57.483 57.483 57.991 -0.508 RESID 334 (L): CB 40.927 40.927 41.959 -1.032 RESID 334 (L): H 8.147 8.147 8.591 -0.444 RESID 335 (E): N 120.234 120.234 115.892 4.342 RESID 335 (E): HA 4.012 4.012 4.071 -0.059 RESID 335 (E): CA 59.212 59.212 58.649 0.563 RESID 335 (E): CB 29.659 29.659 29.116 0.543 RESID 335 (E): H 7.987 7.987 8.083 -0.096 RESID 336 (K): N 118.859 118.859 116.000 2.859 RESID 336 (K): HA 4.222 4.222 4.456 -0.234 RESID 336 (K): CA 57.780 57.780 54.877 2.903 RESID 336 (K): CB 32.314 32.314 32.736 -0.422 RESID 336 (K): H 7.516 7.516 7.640 -0.124 RESID 337 (L): N 120.668 120.668 120.381 0.287 RESID 337 (L): HA 4.112 4.112 4.029 0.083 RESID 337 (L): CA 56.784 56.784 57.186 -0.402 RESID 337 (L): CB 41.913 41.913 42.252 -0.339 RESID 337 (L): H 7.502 7.502 7.441 0.061 RESID 338 (E): N 118.940 118.940 117.917 1.023 RESID 338 (E): HA 4.324 4.324 4.430 -0.106 RESID 338 (E): CA 56.672 56.672 55.816 0.856 RESID 338 (E): CB 30.780 30.780 31.491 -0.711 RESID 338 (E): H 7.670 7.670 7.872 -0.202 RESID 339 (D): N 122.178 122.178 123.897 -1.719 RESID 339 (D): HA 4.626 4.626 4.600 0.026 RESID 339 (D): CA 54.801 54.801 54.818 -0.017 RESID 339 (D): CB 41.251 41.251 41.286 -0.035 RESID 339 (D): H 8.042 8.042 8.404 -0.362 RESID 340 (K): N 122.889 122.889 123.866 -0.977 RESID 340 (K): HA 4.371 4.371 4.458 -0.087 RESID 340 (K): CA 56.560 56.560 56.698 -0.138 RESID 340 (K): CB 32.807 32.807 33.676 -0.869 RESID 340 (K): H 8.309 8.309 8.789 -0.480 RESID 341 (G): N 110.423 110.423 108.064 2.359 RESID 341 (G): CA 45.586 45.586 44.750 0.836 RESID 341 (G): H 8.452 8.452 8.250 0.202 RESID 342 (G): N 109.655 109.655 107.552 2.103 RESID 342 (G): CA 45.463 45.463 44.912 0.551 RESID 342 (G): H 8.305 8.305 8.034 0.271 RESID 343 (N): N 119.720 119.720 118.161 1.559 RESID 343 (N): CA 53.210 53.210 52.939 0.271 RESID 343 (N): CB 39.578 39.578 39.376 0.202 RESID 343 (N): H 8.364 8.364 8.436 -0.072 N HA C CA CB H RESID 233 (V): 2.425 -1.082 ----- 1.766 -1.553 -1.199 RESID 234 (F): 3.996 -0.389 ----- 0.857 -0.560 0.341 RESID 235 (G): 3.540 ----- ----- -0.156 ----- -0.437 RESID 236 (E): 1.947 0.135 ----- -0.020 1.750 -0.093 RESID 237 (R): 4.215 ----- ----- ----- ----- 0.167 RESID 238 (P): ----- ----- ----- 0.915 1.630 ----- RESID 239 (I): 0.868 0.095 ----- -1.535 0.017 0.339 RESID 240 (A): -1.831 ----- ----- 0.346 -0.662 0.328 RESID 241 (N): 2.058 ----- ----- 0.372 0.434 -0.099 RESID 242 (T): 3.239 0.463 ----- -0.906 2.867 0.246 RESID 243 (E): 2.967 0.215 ----- -0.019 -0.059 0.322 RESID 244 (Y): 3.398 -0.616 ----- 0.101 -1.334 -0.420 RESID 245 (S): 0.654 -0.410 ----- 0.520 -1.347 -0.364 RESID 246 (G): 1.123 ----- ----- -0.236 ----- -0.733 RESID 247 (D): 0.391 -0.268 ----- 0.941 -0.181 -0.406 RESID 248 (Y): 3.290 0.095 ----- -0.072 0.274 0.028 RESID 249 (A): 6.401 0.215 ----- 1.685 -2.013 1.464 RESID 250 (Q): 1.801 -0.289 ----- 0.681 -0.432 -0.311 RESID 251 (R): 2.915 -0.220 ----- ----- ----- 0.113 RESID 252 (D): ----- 0.103 ----- -0.728 1.028 ----- RESID 253 (D): 2.416 0.069 ----- -0.429 0.475 -0.221 RESID 254 (A): 2.178 0.092 ----- -0.624 0.389 0.012 RESID 255 (K): 1.926 0.064 ----- -0.654 0.072 0.271 RESID 256 (D): 1.509 -0.183 ----- 2.165 ----- 0.309 RESID 257 (L): 0.038 -0.121 ----- -0.337 0.019 0.586 RESID 258 (S): -0.462 0.146 ----- -0.828 0.699 -0.325 RESID 259 (A): -2.287 -0.124 ----- -0.294 -0.354 -0.542 RESID 260 (K): -0.015 0.391 ----- -1.199 0.481 0.205 RESID 261 (I): -4.002 -0.029 ----- 0.107 0.391 0.406 RESID 262 (E): 4.487 0.115 ----- 1.310 0.875 0.662 RESID 263 (S): 1.700 0.011 ----- 0.123 0.971 0.158 RESID 264 (M): 1.454 -0.411 ----- ----- ----- 0.169 RESID 265 (N): -1.498 0.021 ----- 0.542 0.271 -0.004 RESID 266 (L): 0.958 -0.046 ----- -0.575 0.998 0.527 RESID 267 (S): 4.218 -0.137 ----- 1.046 -1.354 1.621 RESID 268 (A): -4.596 -0.008 ----- 1.458 -0.865 -0.281 RESID 269 (R): -1.701 -0.007 ----- 1.466 0.746 0.450 RESID 270 (C): 2.280 -0.186 ----- -0.120 -0.447 -0.023 RESID 271 (F): -1.413 -0.337 ----- 1.047 0.112 1.055 RESID 272 (N): -1.558 -0.216 ----- -0.253 -0.076 0.145 RESID 273 (C): -2.805 0.205 ----- -0.984 -1.276 -0.487 RESID 274 (L): -0.865 0.165 ----- -1.022 0.303 -0.909 RESID 275 (D): 3.437 -0.042 ----- 0.266 2.501 0.595 RESID 276 (K): -0.681 -0.037 ----- -0.140 -0.546 0.381 RESID 277 (I): -0.431 0.444 ----- -0.999 -0.471 -0.403 RESID 278 (G): 2.322 ----- ----- 1.188 ----- 0.173 RESID 279 (I): -0.972 0.062 ----- -0.841 -0.303 -0.575 RESID 280 (K): 2.705 0.421 ----- 0.033 -4.198 1.806 RESID 281 (Y): 8.394 0.324 ----- 0.298 0.741 1.686 RESID 282 (V): 1.822 -0.321 ----- 0.024 0.597 0.072 RESID 283 (G): -3.493 ----- ----- 0.679 ----- 0.186 RESID 284 (E): -4.074 -0.184 ----- 0.652 1.795 -0.514 RESID 285 (L): -4.115 0.149 ----- -0.729 0.559 -0.693 RESID 286 (V): -1.232 0.069 ----- -2.875 -0.043 -1.498 RESID 287 (L): -1.218 -0.201 ----- 0.498 1.504 -1.333 RESID 288 (M): 0.469 0.094 ----- 1.817 3.727 -0.185 RESID 289 (S): -0.558 0.413 ----- -2.862 1.636 0.600 RESID 290 (E): -1.738 -0.010 ----- 0.012 0.136 0.521 RESID 291 (E): 0.037 -0.218 ----- 0.471 0.465 -0.213 RESID 292 (E): 2.195 -0.227 ----- 0.909 0.734 -0.087 RESID 293 (L): 0.524 0.018 ----- 0.579 0.375 -0.094 RESID 294 (K): -0.543 -0.091 ----- 2.140 1.365 -0.316 RESID 295 (G): -0.818 ----- ----- 0.349 ----- -0.223 RESID 296 (V): 5.788 -0.273 ----- 1.575 0.006 -0.054 RESID 297 (K): 7.615 -0.512 ----- 1.008 -0.619 -0.375 RESID 298 (N): 0.432 -0.573 ----- 2.331 -2.022 0.675 RESID 299 (M): 1.608 0.387 ----- -0.234 -0.587 -0.109 RESID 300 (G): 12.386 ----- ----- ----- ----- 0.272 RESID 301 (K): ----- 0.004 ----- 1.028 0.431 ----- RESID 302 (K): -1.524 0.076 ----- 0.542 0.167 -0.141 RESID 303 (S): 2.556 0.246 ----- -2.889 1.160 -0.284 RESID 304 (Y): 1.958 -0.207 ----- 1.142 -0.410 -0.096 RESID 305 (D): 1.048 -0.019 ----- -0.558 -0.794 0.562 RESID 306 (E): 2.326 0.046 ----- 0.865 0.542 -0.423 RESID 307 (I): -1.324 -0.009 ----- -1.073 0.487 -0.475 RESID 308 (A): 3.598 0.495 ----- 0.710 -0.643 0.654 RESID 309 (E): 1.244 -0.001 ----- 0.343 0.017 0.002 RESID 310 (K): 0.610 0.027 ----- 0.414 -0.085 -0.331 RESID 311 (L): -0.184 -0.063 ----- 0.918 -1.372 0.337 RESID 312 (N): 0.203 -0.358 ----- 0.964 0.872 -0.155 RESID 313 (D): 2.695 -0.045 ----- 1.262 -0.136 0.295 RESID 314 (L): 0.585 0.287 ----- -0.872 1.246 0.187 RESID 315 (G): 2.554 ----- ----- -0.500 ----- 0.051 RESID 316 (Y): -2.766 -0.299 ----- 0.914 -0.443 0.314 RESID 317 (P): ----- 0.077 ----- 0.309 -0.568 ----- RESID 318 (V): -2.004 0.582 ----- 0.923 -0.364 1.007 RESID 319 (G): 0.668 ----- ----- -0.178 ----- 0.527 RESID 320 (T): 3.674 -0.385 ----- 2.555 0.742 -0.122 RESID 321 (E): 3.344 -0.185 ----- -0.161 0.179 0.077 RESID 322 (L): 2.053 0.095 ----- -1.373 0.657 -0.121 RESID 323 (S): 9.797 -0.020 ----- -0.060 -1.036 1.126 RESID 324 (P): ----- -0.390 ----- 3.521 0.796 ----- RESID 325 (E): -3.442 0.232 ----- 0.711 -0.000 0.474 RESID 326 (Q): 4.528 0.051 ----- 0.999 1.478 -0.634 RESID 327 (R): 1.301 -0.271 ----- 1.440 0.481 0.518 RESID 328 (E): -0.214 -0.110 ----- 0.332 0.327 -0.013 RESID 329 (S): -1.203 -0.042 ----- 0.665 -0.032 0.181 RESID 330 (L): -0.283 0.125 ----- -0.160 -0.213 0.354 RESID 331 (K): 1.100 -0.108 ----- 0.830 0.411 0.062 RESID 332 (K): -0.656 0.015 ----- 0.602 0.045 -0.106 RESID 333 (R): 2.092 -0.105 ----- 0.585 -0.063 0.052 RESID 334 (L): -2.836 -0.145 ----- -0.508 -1.032 -0.444 RESID 335 (E): 4.342 -0.059 ----- 0.563 0.543 -0.096 RESID 336 (K): 2.859 -0.234 ----- 2.903 -0.422 -0.124 RESID 337 (L): 0.287 0.083 ----- -0.402 -0.339 0.061 RESID 338 (E): 1.023 -0.106 ----- 0.856 -0.711 -0.202 RESID 339 (D): -1.719 0.026 ----- -0.017 -0.035 -0.362 RESID 340 (K): -0.977 -0.087 ----- -0.138 -0.869 -0.480 RESID 341 (G): 2.359 ----- ----- 0.836 ----- 0.202 RESID 342 (G): 2.103 ----- ----- 0.551 ----- 0.271 RESID 343 (N): 1.559 ----- ----- 0.271 0.202 -0.072 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 107 Average Difference: -1.110 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 115 Average Difference: 0.028 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 108 Average Difference: -0.301 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 97 Average Difference: -0.112 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 107 Average Difference: -0.052 +/- 0.550 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 112.124 -2.067 RESID 232 (G): CA 45.411 45.411 45.844 -0.433 RESID 232 (G): H 8.313 8.313 8.542 -0.229 RESID 233 (V): N 120.049 120.049 118.158 1.891 RESID 233 (V): HA 4.029 4.029 4.135 -0.106 RESID 233 (V): CA 62.498 62.498 61.455 1.043 RESID 233 (V): CB 32.687 32.687 34.034 -1.347 RESID 233 (V): H 7.866 7.866 7.976 -0.110 RESID 234 (F): N 124.212 124.212 122.837 1.375 RESID 234 (F): HA 4.617 4.617 4.908 -0.291 RESID 234 (F): CA 57.999 57.999 57.158 0.841 RESID 234 (F): CB 39.537 39.537 40.596 -1.059 RESID 234 (F): H 8.342 8.342 8.262 0.080 RESID 235 (G): N 111.312 111.312 109.445 1.867 RESID 235 (G): CA 45.343 45.343 45.630 -0.287 RESID 235 (G): H 8.189 8.189 8.837 -0.648 RESID 236 (E): N 121.464 121.464 121.292 0.172 RESID 236 (E): HA 4.284 4.284 4.110 0.174 RESID 236 (E): CA 56.450 56.450 57.125 -0.675 RESID 236 (E): CB 30.569 30.569 29.646 0.923 RESID 236 (E): H 8.222 8.222 8.553 -0.331 RESID 237 (R): N 124.006 124.006 121.178 2.828 RESID 237 (R): H 8.323 8.323 7.997 0.326 RESID 238 (P): CA 63.221 63.221 62.936 0.285 RESID 238 (P): CB 32.087 32.087 30.149 1.938 RESID 239 (I): N 122.235 122.235 116.765 5.470 RESID 239 (I): HA 4.101 4.101 4.173 -0.072 RESID 239 (I): CA 61.230 61.230 61.078 0.152 RESID 239 (I): CB 38.860 38.860 36.588 2.272 RESID 239 (I): H 8.177 8.177 7.697 0.480 RESID 240 (A): N 128.772 128.772 121.565 7.207 RESID 240 (A): CA 52.460 52.460 52.750 -0.290 RESID 240 (A): CB 19.531 19.531 18.338 1.192 RESID 240 (A): H 8.328 8.328 8.246 0.082 RESID 241 (N): N 119.442 119.442 116.630 2.812 RESID 241 (N): CA 53.467 53.467 54.114 -0.647 RESID 241 (N): CB 39.348 39.348 38.317 1.031 RESID 241 (N): H 8.422 8.422 7.928 0.494 RESID 242 (T): N 114.938 114.938 112.410 2.528 RESID 242 (T): HA 4.307 4.307 4.381 -0.074 RESID 242 (T): CA 62.174 62.174 61.538 0.637 RESID 242 (T): CB 69.932 69.932 71.376 -1.444 RESID 242 (T): H 8.082 8.082 7.534 0.548 RESID 243 (E): N 123.680 123.680 123.232 0.448 RESID 243 (E): HA 4.258 4.258 4.753 -0.495 RESID 243 (E): CA 56.781 56.781 55.904 0.877 RESID 243 (E): CB 30.249 30.249 32.358 -2.109 RESID 243 (E): H 8.371 8.371 8.069 0.302 RESID 244 (Y): N 122.144 122.144 121.809 0.335 RESID 244 (Y): HA 4.244 4.244 4.932 -0.688 RESID 244 (Y): CA 57.966 57.966 57.653 0.313 RESID 244 (Y): CB 38.905 38.905 41.070 -2.165 RESID 244 (Y): H 8.167 8.167 9.187 -1.020 RESID 245 (S): N 119.209 119.209 116.705 2.504 RESID 245 (S): HA 4.421 4.421 4.797 -0.376 RESID 245 (S): CA 58.339 58.339 58.127 0.212 RESID 245 (S): CB 64.151 64.151 65.223 -1.072 RESID 245 (S): H 8.212 8.212 8.681 -0.469 RESID 246 (G): N 111.084 111.084 109.872 1.212 RESID 246 (G): CA 45.462 45.462 45.886 -0.424 RESID 246 (G): H 7.773 7.773 8.714 -0.941 RESID 247 (D): N 121.192 121.192 119.509 1.683 RESID 247 (D): HA 4.572 4.572 4.924 -0.352 RESID 247 (D): CA 54.485 54.485 53.290 1.195 RESID 247 (D): CB 41.262 41.262 43.808 -2.546 RESID 247 (D): H 8.164 8.164 7.723 0.441 RESID 248 (Y): N 121.775 121.775 122.046 -0.271 RESID 248 (Y): HA 4.457 4.457 4.288 0.169 RESID 248 (Y): CA 58.297 58.297 60.001 -1.704 RESID 248 (Y): CB 38.680 38.680 39.146 -0.466 RESID 248 (Y): H 8.089 8.089 8.511 -0.422 RESID 249 (A): N 125.380 125.380 117.165 8.215 RESID 249 (A): HA 4.533 4.533 4.984 -0.451 RESID 249 (A): CA 52.742 52.742 51.508 1.234 RESID 249 (A): CB 19.157 19.157 20.168 -1.011 RESID 249 (A): H 8.070 8.070 7.762 0.308 RESID 250 (Q): N 119.783 119.783 118.246 1.537 RESID 250 (Q): HA 4.212 4.212 4.522 -0.310 RESID 250 (Q): CA 56.009 56.009 55.549 0.460 RESID 250 (Q): CB 29.327 29.327 30.209 -0.882 RESID 250 (Q): H 8.104 8.104 8.844 -0.740 RESID 251 (R): N 123.242 123.242 116.334 6.908 RESID 251 (R): HA 4.286 4.286 3.987 0.299 RESID 251 (R): H 8.201 8.201 8.624 -0.423 RESID 252 (D): HA 4.639 4.639 4.346 0.293 RESID 252 (D): CA 54.426 54.426 56.459 -2.033 RESID 252 (D): CB 41.970 41.970 40.160 1.810 RESID 253 (D): N 122.466 122.466 118.178 4.288 RESID 253 (D): HA 4.550 4.550 4.443 0.107 RESID 253 (D): CA 54.992 54.992 55.683 -0.691 RESID 253 (D): CB 41.071 41.071 39.667 1.404 RESID 253 (D): H 8.357 8.357 8.539 -0.182 RESID 254 (A): N 123.795 123.795 123.066 0.729 RESID 254 (A): HA 4.255 4.255 4.151 0.104 RESID 254 (A): CA 53.297 53.297 53.676 -0.379 RESID 254 (A): CB 18.729 18.729 18.150 0.579 RESID 254 (A): H 8.163 8.163 7.883 0.280 RESID 255 (K): N 120.633 120.633 118.444 2.189 RESID 255 (K): HA 4.162 4.162 4.170 -0.008 RESID 255 (K): CA 57.764 57.764 58.265 -0.501 RESID 255 (K): CB 32.685 32.685 32.761 -0.076 RESID 255 (K): H 8.066 8.066 7.588 0.478 RESID 256 (D): N 120.534 120.534 116.990 3.544 RESID 256 (D): HA 4.534 4.534 4.876 -0.342 RESID 256 (D): CA 55.790 55.790 53.236 2.554 RESID 256 (D): H 8.256 8.256 7.800 0.456 RESID 257 (L): N 119.499 119.499 120.566 -1.067 RESID 257 (L): HA 4.031 4.031 4.198 -0.167 RESID 257 (L): CA 56.320 56.320 56.497 -0.177 RESID 257 (L): CB 41.589 41.589 41.748 -0.159 RESID 257 (L): H 8.090 8.090 7.433 0.657 RESID 258 (S): N 113.507 113.507 113.330 0.177 RESID 258 (S): HA 4.237 4.237 4.166 0.071 RESID 258 (S): CA 57.679 57.679 58.237 -0.558 RESID 258 (S): CB 63.566 63.566 62.790 0.776 RESID 258 (S): H 7.917 7.917 8.188 -0.271 RESID 259 (A): N 123.418 123.418 126.078 -2.660 RESID 259 (A): HA 4.345 4.345 4.399 -0.054 RESID 259 (A): CA 52.098 52.098 52.321 -0.223 RESID 259 (A): CB 19.396 19.396 20.069 -0.673 RESID 259 (A): H 7.027 7.027 7.388 -0.361 RESID 260 (K): N 121.080 121.080 121.191 -0.111 RESID 260 (K): HA 4.910 4.910 4.552 0.358 RESID 260 (K): CA 56.080 56.080 57.310 -1.230 RESID 260 (K): CB 33.089 33.089 32.894 0.195 RESID 260 (K): H 8.842 8.842 8.535 0.307 RESID 261 (I): N 120.615 120.615 123.840 -3.225 RESID 261 (I): HA 3.832 3.832 3.787 0.045 RESID 261 (I): CA 65.344 65.344 65.156 0.188 RESID 261 (I): CB 38.132 38.132 37.724 0.408 RESID 261 (I): H 8.526 8.526 8.353 0.173 RESID 262 (E): N 124.074 124.074 119.916 4.158 RESID 262 (E): HA 3.987 3.987 3.695 0.292 RESID 262 (E): CA 59.694 59.694 58.830 0.864 RESID 262 (E): CB 29.039 29.039 28.503 0.535 RESID 262 (E): H 9.534 9.534 8.826 0.708 RESID 263 (S): N 115.833 115.833 114.995 0.838 RESID 263 (S): HA 4.349 4.349 4.275 0.074 RESID 263 (S): CA 60.178 60.178 60.551 -0.373 RESID 263 (S): CB 64.041 64.041 63.112 0.929 RESID 263 (S): H 7.929 7.929 7.884 0.045 RESID 264 (M): N 120.055 120.055 117.965 2.090 RESID 264 (M): HA 4.238 4.238 4.495 -0.257 RESID 264 (M): H 7.651 7.651 7.455 0.196 RESID 265 (N): N 116.108 116.108 116.444 -0.336 RESID 265 (N): HA 4.361 4.361 4.322 0.039 RESID 265 (N): CA 54.272 54.272 53.637 0.635 RESID 265 (N): CB 37.620 37.620 37.544 0.076 RESID 265 (N): H 7.876 7.876 7.737 0.139 RESID 266 (L): N 119.318 119.318 117.891 1.427 RESID 266 (L): HA 4.399 4.399 4.222 0.177 RESID 266 (L): CA 54.266 54.266 55.280 -1.014 RESID 266 (L): CB 43.892 43.892 42.855 1.038 RESID 266 (L): H 8.625 8.625 7.740 0.885 RESID 267 (S): N 120.886 120.886 115.950 4.936 RESID 267 (S): HA 4.206 4.206 4.398 -0.192 RESID 267 (S): CA 58.963 58.963 57.259 1.704 RESID 267 (S): CB 63.245 63.245 64.748 -1.503 RESID 267 (S): H 10.436 10.436 8.787 1.649 RESID 268 (A): N 125.713 125.713 128.530 -2.817 RESID 268 (A): HA 4.174 4.174 4.031 0.143 RESID 268 (A): CA 56.075 56.075 54.650 1.425 RESID 268 (A): CB 17.940 17.940 18.141 -0.201 RESID 268 (A): H 8.709 8.709 8.683 0.026 RESID 269 (R): N 116.701 116.701 118.255 -1.554 RESID 269 (R): HA 4.103 4.103 4.012 0.091 RESID 269 (R): CA 59.536 59.536 58.736 0.800 RESID 269 (R): CB 29.883 29.883 29.377 0.506 RESID 269 (R): H 8.452 8.452 8.370 0.082 RESID 270 (C): N 121.875 121.875 117.985 3.890 RESID 270 (C): HA 4.026 4.026 4.401 -0.375 RESID 270 (C): CA 62.503 62.503 61.398 1.105 RESID 270 (C): CB 26.925 26.925 27.423 -0.498 RESID 270 (C): H 7.600 7.600 7.706 -0.106 RESID 271 (F): N 118.907 118.907 122.041 -3.134 RESID 271 (F): HA 3.780 3.780 4.201 -0.421 RESID 271 (F): CA 62.526 62.526 61.395 1.131 RESID 271 (F): CB 39.345 39.345 39.429 -0.084 RESID 271 (F): H 8.982 8.982 7.825 1.157 RESID 272 (N): N 116.571 116.571 118.366 -1.795 RESID 272 (N): HA 4.214 4.214 4.465 -0.251 RESID 272 (N): CA 56.645 56.645 55.909 0.736 RESID 272 (N): CB 38.451 38.451 37.870 0.581 RESID 272 (N): H 8.791 8.791 8.806 -0.015 RESID 273 (C): N 117.576 117.576 120.142 -2.566 RESID 273 (C): HA 4.189 4.189 4.018 0.171 RESID 273 (C): CA 62.465 62.465 63.357 -0.892 RESID 273 (C): CB 26.474 26.474 27.519 -1.045 RESID 273 (C): H 7.483 7.483 7.978 -0.495 RESID 274 (L): N 118.779 118.779 119.828 -1.049 RESID 274 (L): HA 3.983 3.983 3.829 0.154 RESID 274 (L): CA 56.598 56.598 57.647 -1.049 RESID 274 (L): CB 41.839 41.839 41.724 0.115 RESID 274 (L): H 7.122 7.122 7.881 -0.759 RESID 275 (D): N 121.170 121.170 117.765 3.405 RESID 275 (D): HA 4.084 4.084 4.028 0.056 RESID 275 (D): CA 57.349 57.349 57.409 -0.060 RESID 275 (D): CB 43.084 43.084 40.792 2.292 RESID 275 (D): H 8.736 8.736 8.079 0.657 RESID 276 (K): N 117.184 117.184 117.090 0.094 RESID 276 (K): HA 4.042 4.042 4.170 -0.128 RESID 276 (K): CA 58.516 58.516 58.351 0.165 RESID 276 (K): CB 32.087 32.087 32.173 -0.086 RESID 276 (K): H 7.873 7.873 7.405 0.468 RESID 277 (I): N 111.434 111.434 113.128 -1.694 RESID 277 (I): HA 4.553 4.553 4.072 0.481 RESID 277 (I): CA 61.255 61.255 62.654 -1.399 RESID 277 (I): CB 37.994 37.994 38.229 -0.235 RESID 277 (I): H 6.951 6.951 7.449 -0.498 RESID 278 (G): N 110.193 110.193 107.767 2.426 RESID 278 (G): CA 45.897 45.897 44.732 1.165 RESID 278 (G): H 7.704 7.704 7.405 0.299 RESID 279 (I): N 122.450 122.450 122.220 0.230 RESID 279 (I): HA 3.902 3.902 3.990 -0.088 RESID 279 (I): CA 61.185 61.185 62.879 -1.694 RESID 279 (I): CB 36.251 36.251 36.487 -0.236 RESID 279 (I): H 7.428 7.428 7.855 -0.427 RESID 280 (K): N 127.058 127.058 124.617 2.441 RESID 280 (K): HA 4.335 4.335 4.317 0.018 RESID 280 (K): CA 57.172 57.172 56.283 0.888 RESID 280 (K): CB 28.810 28.810 34.151 -5.341 RESID 280 (K): H 9.492 9.492 9.071 0.421 RESID 281 (Y): N 121.504 121.504 117.634 3.870 RESID 281 (Y): HA 5.385 5.385 4.985 0.400 RESID 281 (Y): CA 56.978 56.978 57.400 -0.422 RESID 281 (Y): CB 42.226 42.226 40.960 1.266 RESID 281 (Y): H 9.048 9.048 8.467 0.581 RESID 282 (V): N 124.328 124.328 122.283 2.045 RESID 282 (V): HA 3.396 3.396 3.753 -0.357 RESID 282 (V): CA 67.157 67.157 66.787 0.370 RESID 282 (V): CB 32.199 32.199 31.575 0.625 RESID 282 (V): H 9.168 9.168 9.062 0.106 RESID 283 (G): N 104.049 104.049 107.229 -3.180 RESID 283 (G): CA 48.390 48.390 47.740 0.650 RESID 283 (G): H 8.949 8.949 8.794 0.155 RESID 284 (E): N 117.609 117.609 121.921 -4.312 RESID 284 (E): HA 3.900 3.900 4.173 -0.273 RESID 284 (E): CA 59.978 59.978 58.720 1.258 RESID 284 (E): CB 30.941 30.941 29.455 1.486 RESID 284 (E): H 7.669 7.669 7.633 0.036 RESID 285 (L): N 116.945 116.945 121.231 -4.286 RESID 285 (L): HA 4.203 4.203 4.058 0.145 RESID 285 (L): CA 57.098 57.098 57.892 -0.794 RESID 285 (L): CB 42.620 42.620 42.149 0.471 RESID 285 (L): H 7.433 7.433 7.726 -0.293 RESID 286 (V): N 118.498 118.498 118.408 0.090 RESID 286 (V): HA 3.895 3.895 3.851 0.044 RESID 286 (V): CA 64.261 64.261 66.839 -2.578 RESID 286 (V): CB 31.886 31.886 32.126 -0.240 RESID 286 (V): H 6.921 6.921 8.251 -1.330 RESID 287 (L): N 116.687 116.687 118.832 -2.145 RESID 287 (L): HA 4.062 4.062 4.203 -0.141 RESID 287 (L): CA 55.996 55.996 55.846 0.150 RESID 287 (L): CB 43.645 43.645 42.067 1.578 RESID 287 (L): H 6.993 6.993 8.162 -1.169 RESID 288 (M): N 120.843 120.843 120.438 0.405 RESID 288 (M): HA 4.402 4.402 4.283 0.119 RESID 288 (M): CA 56.789 56.789 55.198 1.591 RESID 288 (M): CB 34.830 34.830 31.133 3.697 RESID 288 (M): H 7.253 7.253 7.678 -0.425 RESID 289 (S): N 118.474 118.474 119.124 -0.650 RESID 289 (S): HA 4.614 4.614 4.234 0.380 RESID 289 (S): CA 56.946 56.946 59.795 -2.849 RESID 289 (S): CB 65.642 65.642 64.010 1.632 RESID 289 (S): H 8.786 8.786 8.185 0.601 RESID 290 (E): N 122.996 122.996 124.854 -1.858 RESID 290 (E): HA 3.958 3.958 3.963 -0.005 RESID 290 (E): CA 60.482 60.482 60.475 0.007 RESID 290 (E): CB 30.011 30.011 29.902 0.109 RESID 290 (E): H 9.033 9.033 9.296 -0.263 RESID 291 (E): N 117.079 117.079 117.210 -0.131 RESID 291 (E): HA 3.863 3.863 4.095 -0.232 RESID 291 (E): CA 59.707 59.707 59.161 0.546 RESID 291 (E): CB 29.375 29.375 28.980 0.395 RESID 291 (E): H 8.461 8.461 8.679 -0.218 RESID 292 (E): N 121.622 121.622 119.413 2.209 RESID 292 (E): HA 3.926 3.926 4.156 -0.230 RESID 292 (E): CA 59.165 59.165 58.209 0.956 RESID 292 (E): CB 30.127 30.127 29.371 0.756 RESID 292 (E): H 7.828 7.828 7.840 -0.012 RESID 293 (L): N 122.422 122.422 122.104 0.318 RESID 293 (L): HA 4.163 4.163 4.122 0.041 RESID 293 (L): CA 58.416 58.416 57.895 0.521 RESID 293 (L): CB 42.603 42.603 42.119 0.484 RESID 293 (L): H 8.384 8.384 8.585 -0.201 RESID 294 (K): N 115.705 115.705 115.135 0.570 RESID 294 (K): HA 3.818 3.818 3.997 -0.179 RESID 294 (K): CA 59.223 59.223 57.472 1.751 RESID 294 (K): CB 32.977 32.977 31.763 1.214 RESID 294 (K): H 8.196 8.196 8.615 -0.419 RESID 295 (G): N 105.521 105.521 105.987 -0.466 RESID 295 (G): CA 44.915 44.915 44.573 0.342 RESID 295 (G): H 7.477 7.477 7.728 -0.251 RESID 296 (V): N 124.484 124.484 119.220 5.264 RESID 296 (V): HA 3.688 3.688 3.991 -0.303 RESID 296 (V): CA 64.080 64.080 62.339 1.742 RESID 296 (V): CB 32.188 32.188 32.383 -0.195 RESID 296 (V): H 7.086 7.086 7.139 -0.053 RESID 297 (K): N 130.868 130.868 122.339 8.529 RESID 297 (K): HA 3.925 3.925 4.325 -0.400 RESID 297 (K): CA 58.613 58.613 57.627 0.986 RESID 297 (K): CB 32.168 32.168 32.713 -0.545 RESID 297 (K): H 8.373 8.373 8.630 -0.257 RESID 298 (N): N 117.231 117.231 117.682 -0.451 RESID 298 (N): HA 4.310 4.310 4.880 -0.570 RESID 298 (N): CA 55.135 55.135 53.106 2.029 RESID 298 (N): CB 36.738 36.738 38.784 -2.046 RESID 298 (N): H 8.862 8.862 8.126 0.736 RESID 299 (M): N 122.013 122.013 119.860 2.153 RESID 299 (M): HA 4.637 4.637 4.264 0.373 RESID 299 (M): CA 56.056 56.056 55.492 0.564 RESID 299 (M): CB 32.369 32.369 32.472 -0.103 RESID 299 (M): H 7.892 7.892 8.304 -0.412 RESID 300 (G): N 115.564 115.564 106.131 9.433 RESID 300 (G): H 8.060 8.060 7.991 0.069 RESID 301 (K): HA 4.080 4.080 4.406 -0.326 RESID 301 (K): CA 60.049 60.049 57.457 2.592 RESID 301 (K): CB 32.865 32.865 32.714 0.152 RESID 302 (K): N 117.891 117.891 121.394 -3.503 RESID 302 (K): HA 4.229 4.229 4.226 0.003 RESID 302 (K): CA 59.946 59.946 58.968 0.978 RESID 302 (K): CB 32.163 32.163 31.749 0.414 RESID 302 (K): H 8.411 8.411 8.357 0.054 RESID 303 (S): N 118.292 118.292 113.903 4.389 RESID 303 (S): HA 4.470 4.470 4.197 0.273 RESID 303 (S): CA 58.676 58.676 61.676 -3.000 RESID 303 (S): CB 64.022 64.022 62.641 1.381 RESID 303 (S): H 7.862 7.862 8.473 -0.611 RESID 304 (Y): N 124.601 124.601 121.945 2.656 RESID 304 (Y): HA 3.993 3.993 4.295 -0.302 RESID 304 (Y): CA 62.840 62.840 61.156 1.684 RESID 304 (Y): CB 38.111 38.111 38.451 -0.340 RESID 304 (Y): H 8.317 8.317 7.842 0.475 RESID 305 (D): N 119.911 119.911 119.367 0.544 RESID 305 (D): HA 4.208 4.208 4.265 -0.057 RESID 305 (D): CA 57.475 57.475 58.164 -0.689 RESID 305 (D): CB 40.059 40.059 40.850 -0.791 RESID 305 (D): H 8.735 8.735 8.306 0.429 RESID 306 (E): N 121.824 121.824 118.989 2.835 RESID 306 (E): HA 4.087 4.087 4.047 0.040 RESID 306 (E): CA 59.651 59.651 59.012 0.639 RESID 306 (E): CB 29.867 29.867 29.343 0.524 RESID 306 (E): H 7.685 7.685 8.218 -0.533 RESID 307 (I): N 121.131 121.131 122.317 -1.186 RESID 307 (I): HA 3.573 3.573 3.597 -0.024 RESID 307 (I): CA 64.250 64.250 65.269 -1.019 RESID 307 (I): CB 38.330 38.330 37.861 0.469 RESID 307 (I): H 7.913 7.913 7.949 -0.036 RESID 308 (A): N 123.780 123.780 120.726 3.054 RESID 308 (A): HA 4.275 4.275 3.759 0.516 RESID 308 (A): CA 55.502 55.502 55.060 0.442 RESID 308 (A): CB 17.311 17.311 17.976 -0.665 RESID 308 (A): H 8.841 8.841 8.201 0.640 RESID 309 (E): N 120.518 120.518 118.638 1.880 RESID 309 (E): HA 4.051 4.051 3.896 0.155 RESID 309 (E): CA 59.445 59.445 59.500 -0.055 RESID 309 (E): CB 29.561 29.561 29.659 -0.098 RESID 309 (E): H 8.063 8.063 8.343 -0.280 RESID 310 (K): N 120.455 120.455 119.047 1.408 RESID 310 (K): HA 4.171 4.171 4.109 0.062 RESID 310 (K): CA 58.771 58.771 58.043 0.728 RESID 310 (K): CB 32.029 32.029 32.073 -0.044 RESID 310 (K): H 7.838 7.838 8.156 -0.318 RESID 311 (L): N 120.772 120.772 120.533 0.239 RESID 311 (L): HA 3.955 3.955 4.002 -0.047 RESID 311 (L): CA 58.484 58.484 57.725 0.759 RESID 311 (L): CB 39.768 39.768 41.096 -1.327 RESID 311 (L): H 8.711 8.711 8.349 0.362 RESID 312 (N): N 118.930 118.930 118.979 -0.049 RESID 312 (N): HA 4.061 4.061 4.366 -0.305 RESID 312 (N): CA 57.788 57.788 56.229 1.559 RESID 312 (N): CB 39.052 39.052 38.210 0.842 RESID 312 (N): H 7.885 7.885 8.440 -0.555 RESID 313 (D): N 122.333 122.333 119.081 3.252 RESID 313 (D): HA 4.357 4.357 4.472 -0.115 RESID 313 (D): CA 57.478 57.478 56.372 1.106 RESID 313 (D): CB 40.747 40.747 40.769 -0.022 RESID 313 (D): H 8.239 8.239 7.950 0.289 RESID 314 (L): N 119.010 119.010 118.258 0.752 RESID 314 (L): HA 4.259 4.259 4.057 0.202 RESID 314 (L): CA 55.795 55.795 56.609 -0.814 RESID 314 (L): CB 43.881 43.881 42.537 1.344 RESID 314 (L): H 7.614 7.614 7.405 0.209 RESID 315 (G): N 104.954 104.954 100.787 4.167 RESID 315 (G): CA 44.069 44.069 44.936 -0.867 RESID 315 (G): H 7.692 7.692 7.777 -0.085 RESID 316 (Y): N 119.450 119.450 122.026 -2.576 RESID 316 (Y): HA 4.719 4.719 5.147 -0.428 RESID 316 (Y): CA 55.137 55.137 54.604 0.533 RESID 316 (Y): CB 40.190 40.190 40.440 -0.249 RESID 316 (Y): H 7.928 7.928 7.441 0.487 RESID 317 (P): HA 4.320 4.320 4.201 0.119 RESID 317 (P): CA 62.821 62.821 62.394 0.427 RESID 317 (P): CB 31.673 31.673 32.559 -0.887 RESID 318 (V): N 123.901 123.901 125.295 -1.394 RESID 318 (V): HA 3.827 3.827 3.207 0.620 RESID 318 (V): CA 64.988 64.988 64.106 0.882 RESID 318 (V): CB 31.780 31.780 32.000 -0.220 RESID 318 (V): H 9.153 9.153 8.178 0.975 RESID 319 (G): N 115.851 115.851 116.622 -0.771 RESID 319 (G): CA 45.032 45.032 45.169 -0.137 RESID 319 (G): H 9.247 9.247 8.704 0.543 RESID 320 (T): N 119.753 119.753 120.809 -1.056 RESID 320 (T): HA 4.166 4.166 4.435 -0.269 RESID 320 (T): CA 64.537 64.537 63.725 0.812 RESID 320 (T): CB 69.713 69.713 67.112 2.601 RESID 320 (T): H 8.026 8.026 8.057 -0.031 RESID 321 (E): N 129.217 129.217 122.798 6.419 RESID 321 (E): HA 4.462 4.462 4.511 -0.049 RESID 321 (E): CA 55.825 55.825 55.768 0.057 RESID 321 (E): CB 30.777 30.777 30.093 0.684 RESID 321 (E): H 8.775 8.775 8.154 0.621 RESID 322 (L): N 127.196 127.196 115.473 11.723 RESID 322 (L): HA 4.585 4.585 4.349 0.236 RESID 322 (L): CA 54.328 54.328 56.377 -2.049 RESID 322 (L): CB 43.890 43.890 41.408 2.482 RESID 322 (L): H 8.497 8.497 7.771 0.726 RESID 323 (S): N 121.633 121.633 114.810 6.823 RESID 323 (S): HA 4.738 4.738 4.758 -0.020 RESID 323 (S): CA 56.957 56.957 56.367 0.590 RESID 323 (S): CB 62.654 62.654 63.702 -1.048 RESID 323 (S): H 9.063 9.063 7.682 1.381 RESID 324 (P): HA 4.207 4.207 4.645 -0.438 RESID 324 (P): CA 66.415 66.415 63.012 3.403 RESID 324 (P): CB 31.582 31.582 32.273 -0.691 RESID 325 (E): N 118.015 118.015 120.372 -2.357 RESID 325 (E): HA 4.104 4.104 3.965 0.139 RESID 325 (E): CA 60.257 60.257 59.241 1.016 RESID 325 (E): CB 29.004 29.004 28.540 0.464 RESID 325 (E): H 8.816 8.816 8.764 0.052 RESID 326 (Q): N 122.150 122.150 118.441 3.709 RESID 326 (Q): HA 4.087 4.087 4.022 0.065 RESID 326 (Q): CA 58.867 58.867 58.323 0.544 RESID 326 (Q): CB 29.481 29.481 27.940 1.541 RESID 326 (Q): H 7.906 7.906 8.315 -0.409 RESID 327 (R): N 121.206 121.206 120.907 0.299 RESID 327 (R): HA 3.748 3.748 3.830 -0.082 RESID 327 (R): CA 60.546 60.546 60.129 0.417 RESID 327 (R): CB 30.358 30.358 30.143 0.215 RESID 327 (R): H 8.752 8.752 8.550 0.202 RESID 328 (E): N 119.292 119.292 118.358 0.934 RESID 328 (E): HA 4.045 4.045 4.011 0.034 RESID 328 (E): CA 59.383 59.383 59.313 0.070 RESID 328 (E): CB 29.376 29.376 29.320 0.056 RESID 328 (E): H 8.134 8.134 7.778 0.356 RESID 329 (S): N 114.822 114.822 115.919 -1.097 RESID 329 (S): HA 4.153 4.153 4.211 -0.058 RESID 329 (S): CA 61.575 61.575 60.934 0.641 RESID 329 (S): CB 62.999 62.999 63.318 -0.319 RESID 329 (S): H 8.019 8.019 7.736 0.283 RESID 330 (L): N 124.262 124.262 123.336 0.926 RESID 330 (L): HA 4.088 4.088 4.034 0.054 RESID 330 (L): CA 58.055 58.055 57.664 0.391 RESID 330 (L): CB 41.531 41.531 41.739 -0.208 RESID 330 (L): H 8.065 8.065 8.292 -0.227 RESID 331 (K): N 119.787 119.787 119.202 0.585 RESID 331 (K): HA 3.777 3.777 3.976 -0.199 RESID 331 (K): CA 60.542 60.542 59.346 1.196 RESID 331 (K): CB 32.460 32.460 32.189 0.271 RESID 331 (K): H 8.301 8.301 8.228 0.073 RESID 332 (K): N 118.371 118.371 117.379 0.992 RESID 332 (K): HA 4.051 4.051 4.134 -0.083 RESID 332 (K): CA 59.287 59.287 58.814 0.473 RESID 332 (K): CB 32.330 32.330 31.952 0.378 RESID 332 (K): H 7.949 7.949 7.443 0.506 RESID 333 (R): N 121.162 121.162 119.988 1.174 RESID 333 (R): HA 3.996 3.996 4.105 -0.109 RESID 333 (R): CA 59.384 59.384 58.055 1.329 RESID 333 (R): CB 30.267 30.267 29.694 0.573 RESID 333 (R): H 7.861 7.861 7.425 0.436 RESID 334 (L): N 119.003 119.003 121.178 -2.175 RESID 334 (L): HA 3.809 3.809 4.026 -0.217 RESID 334 (L): CA 57.483 57.483 57.982 -0.499 RESID 334 (L): CB 40.927 40.927 42.057 -1.130 RESID 334 (L): H 8.147 8.147 8.553 -0.406 RESID 335 (E): N 120.234 120.234 116.080 4.154 RESID 335 (E): HA 4.012 4.012 4.035 -0.023 RESID 335 (E): CA 59.212 59.212 58.836 0.376 RESID 335 (E): CB 29.659 29.659 29.402 0.257 RESID 335 (E): H 7.987 7.987 7.801 0.186 RESID 336 (K): N 118.859 118.859 116.550 2.309 RESID 336 (K): HA 4.222 4.222 4.391 -0.169 RESID 336 (K): CA 57.780 57.780 54.895 2.885 RESID 336 (K): CB 32.314 32.314 32.329 -0.015 RESID 336 (K): H 7.516 7.516 7.547 -0.031 RESID 337 (L): N 120.668 120.668 120.116 0.552 RESID 337 (L): HA 4.112 4.112 4.005 0.107 RESID 337 (L): CA 56.784 56.784 57.134 -0.350 RESID 337 (L): CB 41.913 41.913 42.247 -0.334 RESID 337 (L): H 7.502 7.502 7.444 0.058 RESID 338 (E): N 118.940 118.940 116.635 2.305 RESID 338 (E): HA 4.324 4.324 4.453 -0.129 RESID 338 (E): CA 56.672 56.672 55.065 1.607 RESID 338 (E): CB 30.780 30.780 31.714 -0.934 RESID 338 (E): H 7.670 7.670 7.730 -0.060 RESID 339 (D): N 122.178 122.178 121.058 1.120 RESID 339 (D): HA 4.626 4.626 4.382 0.244 RESID 339 (D): CA 54.801 54.801 54.621 0.180 RESID 339 (D): CB 41.251 41.251 41.126 0.125 RESID 339 (D): H 8.042 8.042 8.470 -0.428 RESID 340 (K): N 122.889 122.889 121.764 1.125 RESID 340 (K): HA 4.371 4.371 4.317 0.054 RESID 340 (K): CA 56.560 56.560 56.915 -0.355 RESID 340 (K): CB 32.807 32.807 32.804 0.003 RESID 340 (K): H 8.309 8.309 7.742 0.567 RESID 341 (G): N 110.423 110.423 110.283 0.140 RESID 341 (G): CA 45.586 45.586 44.609 0.977 RESID 341 (G): H 8.452 8.452 8.215 0.237 RESID 342 (G): N 109.655 109.655 107.396 2.259 RESID 342 (G): CA 45.463 45.463 45.198 0.265 RESID 342 (G): H 8.305 8.305 8.104 0.201 RESID 343 (N): N 119.720 119.720 119.209 0.511 RESID 343 (N): CA 53.210 53.210 53.292 -0.082 RESID 343 (N): CB 39.578 39.578 39.157 0.421 RESID 343 (N): H 8.364 8.364 8.416 -0.052 N HA C CA CB H RESID 233 (V): 1.891 -0.106 ----- 1.043 -1.347 -0.110 RESID 234 (F): 1.375 -0.291 ----- 0.841 -1.059 0.080 RESID 235 (G): 1.867 ----- ----- -0.287 ----- -0.648 RESID 236 (E): 0.172 0.174 ----- -0.675 0.923 -0.331 RESID 237 (R): 2.828 ----- ----- ----- ----- 0.326 RESID 238 (P): ----- ----- ----- 0.285 1.938 ----- RESID 239 (I): 5.470 -0.072 ----- 0.152 2.272 0.480 RESID 240 (A): 7.207 ----- ----- -0.290 1.192 0.082 RESID 241 (N): 2.812 ----- ----- -0.647 1.031 0.494 RESID 242 (T): 2.528 -0.074 ----- 0.637 -1.444 0.548 RESID 243 (E): 0.448 -0.495 ----- 0.877 -2.109 0.302 RESID 244 (Y): 0.335 -0.688 ----- 0.313 -2.165 -1.020 RESID 245 (S): 2.504 -0.376 ----- 0.212 -1.072 -0.469 RESID 246 (G): 1.212 ----- ----- -0.424 ----- -0.941 RESID 247 (D): 1.683 -0.352 ----- 1.195 -2.546 0.441 RESID 248 (Y): -0.271 0.169 ----- -1.704 -0.466 -0.422 RESID 249 (A): 8.215 -0.451 ----- 1.234 -1.011 0.308 RESID 250 (Q): 1.537 -0.310 ----- 0.460 -0.882 -0.740 RESID 251 (R): 6.908 0.299 ----- ----- ----- -0.423 RESID 252 (D): ----- 0.293 ----- -2.033 1.810 ----- RESID 253 (D): 4.288 0.107 ----- -0.691 1.404 -0.182 RESID 254 (A): 0.729 0.104 ----- -0.379 0.579 0.280 RESID 255 (K): 2.189 -0.008 ----- -0.501 -0.076 0.478 RESID 256 (D): 3.544 -0.342 ----- 2.554 ----- 0.456 RESID 257 (L): -1.067 -0.167 ----- -0.177 -0.159 0.657 RESID 258 (S): 0.177 0.071 ----- -0.558 0.776 -0.271 RESID 259 (A): -2.660 -0.054 ----- -0.223 -0.673 -0.361 RESID 260 (K): -0.111 0.358 ----- -1.230 0.195 0.307 RESID 261 (I): -3.225 0.045 ----- 0.188 0.408 0.173 RESID 262 (E): 4.158 0.292 ----- 0.864 0.535 0.708 RESID 263 (S): 0.838 0.074 ----- -0.373 0.929 0.045 RESID 264 (M): 2.090 -0.257 ----- ----- ----- 0.196 RESID 265 (N): -0.336 0.039 ----- 0.635 0.076 0.139 RESID 266 (L): 1.427 0.177 ----- -1.014 1.038 0.885 RESID 267 (S): 4.936 -0.192 ----- 1.704 -1.503 1.649 RESID 268 (A): -2.817 0.143 ----- 1.425 -0.201 0.026 RESID 269 (R): -1.554 0.091 ----- 0.800 0.506 0.082 RESID 270 (C): 3.890 -0.375 ----- 1.105 -0.498 -0.106 RESID 271 (F): -3.134 -0.421 ----- 1.131 -0.084 1.157 RESID 272 (N): -1.795 -0.251 ----- 0.736 0.581 -0.015 RESID 273 (C): -2.566 0.171 ----- -0.892 -1.045 -0.495 RESID 274 (L): -1.049 0.154 ----- -1.049 0.115 -0.759 RESID 275 (D): 3.405 0.056 ----- -0.060 2.292 0.657 RESID 276 (K): 0.094 -0.128 ----- 0.165 -0.086 0.468 RESID 277 (I): -1.694 0.481 ----- -1.399 -0.235 -0.498 RESID 278 (G): 2.426 ----- ----- 1.165 ----- 0.299 RESID 279 (I): 0.230 -0.088 ----- -1.694 -0.236 -0.427 RESID 280 (K): 2.441 0.018 ----- 0.888 -5.341 0.421 RESID 281 (Y): 3.870 0.400 ----- -0.422 1.266 0.581 RESID 282 (V): 2.045 -0.357 ----- 0.370 0.625 0.106 RESID 283 (G): -3.180 ----- ----- 0.650 ----- 0.155 RESID 284 (E): -4.312 -0.273 ----- 1.258 1.486 0.036 RESID 285 (L): -4.286 0.145 ----- -0.794 0.471 -0.293 RESID 286 (V): 0.090 0.044 ----- -2.578 -0.240 -1.330 RESID 287 (L): -2.145 -0.141 ----- 0.150 1.578 -1.169 RESID 288 (M): 0.405 0.119 ----- 1.591 3.697 -0.425 RESID 289 (S): -0.650 0.380 ----- -2.849 1.632 0.601 RESID 290 (E): -1.858 -0.005 ----- 0.007 0.109 -0.263 RESID 291 (E): -0.131 -0.232 ----- 0.546 0.395 -0.218 RESID 292 (E): 2.209 -0.230 ----- 0.956 0.756 -0.012 RESID 293 (L): 0.318 0.041 ----- 0.521 0.484 -0.201 RESID 294 (K): 0.570 -0.179 ----- 1.751 1.214 -0.419 RESID 295 (G): -0.466 ----- ----- 0.342 ----- -0.251 RESID 296 (V): 5.264 -0.303 ----- 1.742 -0.195 -0.053 RESID 297 (K): 8.529 -0.400 ----- 0.986 -0.545 -0.257 RESID 298 (N): -0.451 -0.570 ----- 2.029 -2.046 0.736 RESID 299 (M): 2.153 0.373 ----- 0.564 -0.103 -0.412 RESID 300 (G): 9.433 ----- ----- ----- ----- 0.069 RESID 301 (K): ----- -0.326 ----- 2.592 0.152 ----- RESID 302 (K): -3.503 0.003 ----- 0.978 0.414 0.054 RESID 303 (S): 4.389 0.273 ----- -3.000 1.381 -0.611 RESID 304 (Y): 2.656 -0.302 ----- 1.684 -0.340 0.475 RESID 305 (D): 0.544 -0.057 ----- -0.689 -0.791 0.429 RESID 306 (E): 2.835 0.040 ----- 0.639 0.524 -0.533 RESID 307 (I): -1.186 -0.024 ----- -1.019 0.469 -0.036 RESID 308 (A): 3.054 0.516 ----- 0.442 -0.665 0.640 RESID 309 (E): 1.880 0.155 ----- -0.055 -0.098 -0.280 RESID 310 (K): 1.408 0.062 ----- 0.728 -0.044 -0.318 RESID 311 (L): 0.239 -0.047 ----- 0.759 -1.327 0.362 RESID 312 (N): -0.049 -0.305 ----- 1.559 0.842 -0.555 RESID 313 (D): 3.252 -0.115 ----- 1.106 -0.022 0.289 RESID 314 (L): 0.752 0.202 ----- -0.814 1.344 0.209 RESID 315 (G): 4.167 ----- ----- -0.867 ----- -0.085 RESID 316 (Y): -2.576 -0.428 ----- 0.533 -0.249 0.487 RESID 317 (P): ----- 0.119 ----- 0.427 -0.887 ----- RESID 318 (V): -1.394 0.620 ----- 0.882 -0.220 0.975 RESID 319 (G): -0.771 ----- ----- -0.137 ----- 0.543 RESID 320 (T): -1.056 -0.269 ----- 0.812 2.601 -0.031 RESID 321 (E): 6.419 -0.049 ----- 0.057 0.684 0.621 RESID 322 (L): 11.723 0.236 ----- -2.049 2.482 0.726 RESID 323 (S): 6.823 -0.020 ----- 0.590 -1.048 1.381 RESID 324 (P): ----- -0.438 ----- 3.403 -0.691 ----- RESID 325 (E): -2.357 0.139 ----- 1.016 0.464 0.052 RESID 326 (Q): 3.709 0.065 ----- 0.544 1.541 -0.409 RESID 327 (R): 0.299 -0.082 ----- 0.417 0.215 0.202 RESID 328 (E): 0.934 0.034 ----- 0.070 0.056 0.356 RESID 329 (S): -1.097 -0.058 ----- 0.641 -0.319 0.283 RESID 330 (L): 0.926 0.054 ----- 0.391 -0.208 -0.227 RESID 331 (K): 0.585 -0.199 ----- 1.196 0.271 0.073 RESID 332 (K): 0.992 -0.083 ----- 0.473 0.378 0.506 RESID 333 (R): 1.174 -0.109 ----- 1.329 0.573 0.436 RESID 334 (L): -2.175 -0.217 ----- -0.499 -1.130 -0.406 RESID 335 (E): 4.154 -0.023 ----- 0.376 0.257 0.186 RESID 336 (K): 2.309 -0.169 ----- 2.885 -0.015 -0.031 RESID 337 (L): 0.552 0.107 ----- -0.350 -0.334 0.058 RESID 338 (E): 2.305 -0.129 ----- 1.607 -0.934 -0.060 RESID 339 (D): 1.120 0.244 ----- 0.180 0.125 -0.428 RESID 340 (K): 1.125 0.054 ----- -0.355 0.003 0.567 RESID 341 (G): 0.140 ----- ----- 0.977 ----- 0.237 RESID 342 (G): 2.259 ----- ----- 0.265 ----- 0.201 RESID 343 (N): 0.511 ----- ----- -0.082 0.421 -0.052 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 107 Average Difference: -1.271 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 115 Average Difference: 0.032 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 108 Average Difference: -0.281 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 97 Average Difference: -0.112 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 107 Average Difference: -0.065 +/- 0.504 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 110.473 -0.416 RESID 232 (G): CA 45.411 45.411 45.606 -0.195 RESID 232 (G): H 8.313 8.313 8.580 -0.267 RESID 233 (V): N 120.049 120.049 121.372 -1.323 RESID 233 (V): HA 4.029 4.029 3.968 0.061 RESID 233 (V): CA 62.498 62.498 62.256 0.242 RESID 233 (V): CB 32.687 32.687 30.832 1.855 RESID 233 (V): H 7.866 7.866 7.958 -0.092 RESID 234 (F): N 124.212 124.212 119.749 4.463 RESID 234 (F): HA 4.617 4.617 5.262 -0.645 RESID 234 (F): CA 57.999 57.999 57.261 0.737 RESID 234 (F): CB 39.537 39.537 40.776 -1.239 RESID 234 (F): H 8.342 8.342 7.996 0.346 RESID 235 (G): N 111.312 111.312 108.972 2.340 RESID 235 (G): CA 45.343 45.343 44.769 0.574 RESID 235 (G): H 8.189 8.189 8.411 -0.222 RESID 236 (E): N 121.464 121.464 118.841 2.623 RESID 236 (E): HA 4.284 4.284 5.136 -0.852 RESID 236 (E): CA 56.450 56.450 55.330 1.120 RESID 236 (E): CB 30.569 30.569 33.142 -2.573 RESID 236 (E): H 8.222 8.222 8.849 -0.627 RESID 237 (R): N 124.006 124.006 121.767 2.239 RESID 237 (R): H 8.323 8.323 8.569 -0.246 RESID 238 (P): CA 63.221 63.221 62.451 0.770 RESID 238 (P): CB 32.087 32.087 32.411 -0.324 RESID 239 (I): N 122.235 122.235 120.361 1.874 RESID 239 (I): HA 4.101 4.101 3.934 0.167 RESID 239 (I): CA 61.230 61.230 62.361 -1.131 RESID 239 (I): CB 38.860 38.860 38.261 0.599 RESID 239 (I): H 8.177 8.177 8.091 0.086 RESID 240 (A): N 128.772 128.772 129.879 -1.107 RESID 240 (A): CA 52.460 52.460 51.565 0.895 RESID 240 (A): CB 19.531 19.531 19.713 -0.182 RESID 240 (A): H 8.328 8.328 8.296 0.032 RESID 241 (N): N 119.442 119.442 118.977 0.465 RESID 241 (N): CA 53.467 53.467 53.135 0.332 RESID 241 (N): CB 39.348 39.348 38.856 0.492 RESID 241 (N): H 8.422 8.422 8.046 0.376 RESID 242 (T): N 114.938 114.938 117.759 -2.821 RESID 242 (T): HA 4.307 4.307 4.102 0.205 RESID 242 (T): CA 62.174 62.174 61.970 0.204 RESID 242 (T): CB 69.932 69.932 69.252 0.680 RESID 242 (T): H 8.082 8.082 8.242 -0.160 RESID 243 (E): N 123.680 123.680 121.242 2.438 RESID 243 (E): HA 4.258 4.258 3.978 0.280 RESID 243 (E): CA 56.781 56.781 56.357 0.424 RESID 243 (E): CB 30.249 30.249 29.721 0.528 RESID 243 (E): H 8.371 8.371 8.443 -0.072 RESID 244 (Y): N 122.144 122.144 120.780 1.364 RESID 244 (Y): HA 4.244 4.244 4.732 -0.488 RESID 244 (Y): CA 57.966 57.966 56.877 1.089 RESID 244 (Y): CB 38.905 38.905 38.254 0.651 RESID 244 (Y): H 8.167 8.167 8.083 0.084 RESID 245 (S): N 119.209 119.209 117.019 2.190 RESID 245 (S): HA 4.421 4.421 4.479 -0.058 RESID 245 (S): CA 58.339 58.339 58.471 -0.132 RESID 245 (S): CB 64.151 64.151 64.062 0.089 RESID 245 (S): H 8.212 8.212 7.795 0.417 RESID 246 (G): N 111.084 111.084 110.288 0.796 RESID 246 (G): CA 45.462 45.462 44.937 0.525 RESID 246 (G): H 7.773 7.773 8.382 -0.609 RESID 247 (D): N 121.192 121.192 119.454 1.738 RESID 247 (D): HA 4.572 4.572 4.309 0.263 RESID 247 (D): CA 54.485 54.485 55.078 -0.593 RESID 247 (D): CB 41.262 41.262 39.469 1.793 RESID 247 (D): H 8.164 8.164 8.635 -0.471 RESID 248 (Y): N 121.775 121.775 121.413 0.362 RESID 248 (Y): HA 4.457 4.457 4.187 0.270 RESID 248 (Y): CA 58.297 58.297 60.681 -2.384 RESID 248 (Y): CB 38.680 38.680 39.010 -0.330 RESID 248 (Y): H 8.089 8.089 7.944 0.145 RESID 249 (A): N 125.380 125.380 119.738 5.642 RESID 249 (A): HA 4.533 4.533 4.474 0.059 RESID 249 (A): CA 52.742 52.742 51.831 0.911 RESID 249 (A): CB 19.157 19.157 18.158 0.999 RESID 249 (A): H 8.070 8.070 8.060 0.010 RESID 250 (Q): N 119.783 119.783 120.237 -0.454 RESID 250 (Q): HA 4.212 4.212 4.000 0.212 RESID 250 (Q): CA 56.009 56.009 56.989 -0.980 RESID 250 (Q): CB 29.327 29.327 28.762 0.566 RESID 250 (Q): H 8.104 8.104 7.931 0.173 RESID 251 (R): N 123.242 123.242 115.767 7.475 RESID 251 (R): HA 4.286 4.286 3.993 0.293 RESID 251 (R): H 8.201 8.201 8.112 0.089 RESID 252 (D): HA 4.639 4.639 4.500 0.139 RESID 252 (D): CA 54.426 54.426 54.661 -0.235 RESID 252 (D): CB 41.970 41.970 40.387 1.583 RESID 253 (D): N 122.466 122.466 121.048 1.418 RESID 253 (D): HA 4.550 4.550 4.346 0.204 RESID 253 (D): CA 54.992 54.992 57.039 -2.047 RESID 253 (D): CB 41.071 41.071 40.135 0.936 RESID 253 (D): H 8.357 8.357 8.579 -0.222 RESID 254 (A): N 123.795 123.795 121.693 2.102 RESID 254 (A): HA 4.255 4.255 4.164 0.091 RESID 254 (A): CA 53.297 53.297 53.728 -0.431 RESID 254 (A): CB 18.729 18.729 18.351 0.378 RESID 254 (A): H 8.163 8.163 8.102 0.061 RESID 255 (K): N 120.633 120.633 119.491 1.142 RESID 255 (K): HA 4.162 4.162 4.059 0.103 RESID 255 (K): CA 57.764 57.764 59.038 -1.274 RESID 255 (K): CB 32.685 32.685 32.220 0.465 RESID 255 (K): H 8.066 8.066 7.922 0.144 RESID 256 (D): N 120.534 120.534 119.702 0.832 RESID 256 (D): HA 4.534 4.534 4.537 -0.003 RESID 256 (D): CA 55.790 55.790 55.904 -0.114 RESID 256 (D): H 8.256 8.256 7.732 0.524 RESID 257 (L): N 119.499 119.499 119.263 0.236 RESID 257 (L): HA 4.031 4.031 4.271 -0.240 RESID 257 (L): CA 56.320 56.320 55.955 0.365 RESID 257 (L): CB 41.589 41.589 41.427 0.162 RESID 257 (L): H 8.090 8.090 7.394 0.696 RESID 258 (S): N 113.507 113.507 114.596 -1.089 RESID 258 (S): HA 4.237 4.237 4.119 0.118 RESID 258 (S): CA 57.679 57.679 58.849 -1.170 RESID 258 (S): CB 63.566 63.566 62.937 0.629 RESID 258 (S): H 7.917 7.917 7.761 0.156 RESID 259 (A): N 123.418 123.418 125.758 -2.340 RESID 259 (A): HA 4.345 4.345 4.469 -0.124 RESID 259 (A): CA 52.098 52.098 51.914 0.184 RESID 259 (A): CB 19.396 19.396 20.168 -0.772 RESID 259 (A): H 7.027 7.027 7.384 -0.357 RESID 260 (K): N 121.080 121.080 121.544 -0.464 RESID 260 (K): HA 4.910 4.910 4.463 0.447 RESID 260 (K): CA 56.080 56.080 57.295 -1.215 RESID 260 (K): CB 33.089 33.089 32.875 0.214 RESID 260 (K): H 8.842 8.842 8.591 0.251 RESID 261 (I): N 120.615 120.615 123.384 -2.769 RESID 261 (I): HA 3.832 3.832 3.876 -0.044 RESID 261 (I): CA 65.344 65.344 64.831 0.513 RESID 261 (I): CB 38.132 38.132 37.711 0.421 RESID 261 (I): H 8.526 8.526 8.347 0.179 RESID 262 (E): N 124.074 124.074 118.833 5.241 RESID 262 (E): HA 3.987 3.987 3.833 0.154 RESID 262 (E): CA 59.694 59.694 58.582 1.112 RESID 262 (E): CB 29.039 29.039 28.379 0.660 RESID 262 (E): H 9.534 9.534 8.820 0.714 RESID 263 (S): N 115.833 115.833 114.714 1.119 RESID 263 (S): HA 4.349 4.349 4.325 0.024 RESID 263 (S): CA 60.178 60.178 60.010 0.168 RESID 263 (S): CB 64.041 64.041 63.171 0.870 RESID 263 (S): H 7.929 7.929 7.829 0.101 RESID 264 (M): N 120.055 120.055 119.001 1.054 RESID 264 (M): HA 4.238 4.238 4.804 -0.566 RESID 264 (M): H 7.651 7.651 7.628 0.023 RESID 265 (N): N 116.108 116.108 117.709 -1.601 RESID 265 (N): HA 4.361 4.361 4.265 0.096 RESID 265 (N): CA 54.272 54.272 53.936 0.336 RESID 265 (N): CB 37.620 37.620 36.299 1.321 RESID 265 (N): H 7.876 7.876 8.139 -0.263 RESID 266 (L): N 119.318 119.318 118.994 0.324 RESID 266 (L): HA 4.399 4.399 4.304 0.095 RESID 266 (L): CA 54.266 54.266 55.398 -1.132 RESID 266 (L): CB 43.892 43.892 42.110 1.782 RESID 266 (L): H 8.625 8.625 8.044 0.581 RESID 267 (S): N 120.886 120.886 116.591 4.295 RESID 267 (S): HA 4.206 4.206 4.397 -0.191 RESID 267 (S): CA 58.963 58.963 57.568 1.395 RESID 267 (S): CB 63.245 63.245 64.816 -1.571 RESID 267 (S): H 10.436 10.436 9.027 1.409 RESID 268 (A): N 125.713 125.713 128.274 -2.561 RESID 268 (A): HA 4.174 4.174 4.204 -0.030 RESID 268 (A): CA 56.075 56.075 55.237 0.838 RESID 268 (A): CB 17.940 17.940 18.687 -0.747 RESID 268 (A): H 8.709 8.709 8.940 -0.231 RESID 269 (R): N 116.701 116.701 119.071 -2.370 RESID 269 (R): HA 4.103 4.103 4.085 0.018 RESID 269 (R): CA 59.536 59.536 58.627 0.909 RESID 269 (R): CB 29.883 29.883 29.165 0.718 RESID 269 (R): H 8.452 8.452 8.354 0.098 RESID 270 (C): N 121.875 121.875 118.540 3.335 RESID 270 (C): HA 4.026 4.026 4.100 -0.074 RESID 270 (C): CA 62.503 62.503 62.908 -0.405 RESID 270 (C): CB 26.925 26.925 27.016 -0.091 RESID 270 (C): H 7.600 7.600 8.301 -0.701 RESID 271 (F): N 118.907 118.907 119.797 -0.890 RESID 271 (F): HA 3.780 3.780 4.120 -0.340 RESID 271 (F): CA 62.526 62.526 61.126 1.400 RESID 271 (F): CB 39.345 39.345 39.233 0.112 RESID 271 (F): H 8.982 8.982 8.330 0.652 RESID 272 (N): N 116.571 116.571 118.189 -1.618 RESID 272 (N): HA 4.214 4.214 4.440 -0.226 RESID 272 (N): CA 56.645 56.645 56.535 0.110 RESID 272 (N): CB 38.451 38.451 38.562 -0.111 RESID 272 (N): H 8.791 8.791 8.633 0.158 RESID 273 (C): N 117.576 117.576 120.622 -3.046 RESID 273 (C): HA 4.189 4.189 3.999 0.190 RESID 273 (C): CA 62.465 62.465 63.531 -1.066 RESID 273 (C): CB 26.474 26.474 27.616 -1.142 RESID 273 (C): H 7.483 7.483 8.046 -0.563 RESID 274 (L): N 118.779 118.779 119.819 -1.040 RESID 274 (L): HA 3.983 3.983 3.770 0.213 RESID 274 (L): CA 56.598 56.598 57.715 -1.117 RESID 274 (L): CB 41.839 41.839 41.471 0.368 RESID 274 (L): H 7.122 7.122 7.456 -0.334 RESID 275 (D): N 121.170 121.170 116.859 4.311 RESID 275 (D): HA 4.084 4.084 4.099 -0.015 RESID 275 (D): CA 57.349 57.349 57.109 0.240 RESID 275 (D): CB 43.084 43.084 40.594 2.490 RESID 275 (D): H 8.736 8.736 8.154 0.582 RESID 276 (K): N 117.184 117.184 118.863 -1.679 RESID 276 (K): HA 4.042 4.042 4.134 -0.092 RESID 276 (K): CA 58.516 58.516 57.962 0.554 RESID 276 (K): CB 32.087 32.087 32.494 -0.407 RESID 276 (K): H 7.873 7.873 7.411 0.462 RESID 277 (I): N 111.434 111.434 112.894 -1.460 RESID 277 (I): HA 4.553 4.553 4.160 0.393 RESID 277 (I): CA 61.255 61.255 62.293 -1.038 RESID 277 (I): CB 37.994 37.994 38.379 -0.385 RESID 277 (I): H 6.951 6.951 7.673 -0.722 RESID 278 (G): N 110.193 110.193 108.402 1.791 RESID 278 (G): CA 45.897 45.897 44.973 0.924 RESID 278 (G): H 7.704 7.704 7.597 0.107 RESID 279 (I): N 122.450 122.450 121.499 0.951 RESID 279 (I): HA 3.902 3.902 3.997 -0.095 RESID 279 (I): CA 61.185 61.185 62.726 -1.541 RESID 279 (I): CB 36.251 36.251 36.681 -0.430 RESID 279 (I): H 7.428 7.428 8.018 -0.590 RESID 280 (K): N 127.058 127.058 125.179 1.879 RESID 280 (K): HA 4.335 4.335 4.354 -0.019 RESID 280 (K): CA 57.172 57.172 55.783 1.389 RESID 280 (K): CB 28.810 28.810 34.070 -5.260 RESID 280 (K): H 9.492 9.492 9.368 0.124 RESID 281 (Y): N 121.504 121.504 117.151 4.353 RESID 281 (Y): HA 5.385 5.385 4.920 0.465 RESID 281 (Y): CA 56.978 56.978 57.402 -0.424 RESID 281 (Y): CB 42.226 42.226 41.094 1.132 RESID 281 (Y): H 9.048 9.048 7.731 1.317 RESID 282 (V): N 124.328 124.328 122.454 1.874 RESID 282 (V): HA 3.396 3.396 3.710 -0.314 RESID 282 (V): CA 67.157 67.157 67.149 0.008 RESID 282 (V): CB 32.199 32.199 31.589 0.610 RESID 282 (V): H 9.168 9.168 9.017 0.151 RESID 283 (G): N 104.049 104.049 107.402 -3.353 RESID 283 (G): CA 48.390 48.390 47.844 0.546 RESID 283 (G): H 8.949 8.949 8.500 0.449 RESID 284 (E): N 117.609 117.609 121.803 -4.194 RESID 284 (E): HA 3.900 3.900 4.237 -0.337 RESID 284 (E): CA 59.978 59.978 58.860 1.118 RESID 284 (E): CB 30.941 30.941 29.514 1.427 RESID 284 (E): H 7.669 7.669 7.545 0.124 RESID 285 (L): N 116.945 116.945 120.897 -3.952 RESID 285 (L): HA 4.203 4.203 4.069 0.134 RESID 285 (L): CA 57.098 57.098 57.887 -0.789 RESID 285 (L): CB 42.620 42.620 42.132 0.488 RESID 285 (L): H 7.433 7.433 7.950 -0.517 RESID 286 (V): N 118.498 118.498 118.720 -0.222 RESID 286 (V): HA 3.895 3.895 3.795 0.100 RESID 286 (V): CA 64.261 64.261 66.860 -2.599 RESID 286 (V): CB 31.886 31.886 32.136 -0.250 RESID 286 (V): H 6.921 6.921 8.237 -1.316 RESID 287 (L): N 116.687 116.687 118.812 -2.125 RESID 287 (L): HA 4.062 4.062 4.145 -0.083 RESID 287 (L): CA 55.996 55.996 56.221 -0.225 RESID 287 (L): CB 43.645 43.645 42.072 1.573 RESID 287 (L): H 6.993 6.993 8.263 -1.270 RESID 288 (M): N 120.843 120.843 119.734 1.109 RESID 288 (M): HA 4.402 4.402 4.267 0.135 RESID 288 (M): CA 56.789 56.789 55.298 1.491 RESID 288 (M): CB 34.830 34.830 31.030 3.800 RESID 288 (M): H 7.253 7.253 7.557 -0.304 RESID 289 (S): N 118.474 118.474 118.382 0.092 RESID 289 (S): HA 4.614 4.614 4.246 0.368 RESID 289 (S): CA 56.946 56.946 58.339 -1.393 RESID 289 (S): CB 65.642 65.642 64.396 1.246 RESID 289 (S): H 8.786 8.786 8.101 0.685 RESID 290 (E): N 122.996 122.996 126.130 -3.134 RESID 290 (E): HA 3.958 3.958 4.020 -0.062 RESID 290 (E): CA 60.482 60.482 60.230 0.252 RESID 290 (E): CB 30.011 30.011 29.837 0.174 RESID 290 (E): H 9.033 9.033 9.161 -0.128 RESID 291 (E): N 117.079 117.079 118.505 -1.426 RESID 291 (E): HA 3.863 3.863 4.080 -0.217 RESID 291 (E): CA 59.707 59.707 59.003 0.704 RESID 291 (E): CB 29.375 29.375 29.514 -0.139 RESID 291 (E): H 8.461 8.461 8.677 -0.216 RESID 292 (E): N 121.622 121.622 119.459 2.163 RESID 292 (E): HA 3.926 3.926 4.085 -0.159 RESID 292 (E): CA 59.165 59.165 58.709 0.456 RESID 292 (E): CB 30.127 30.127 29.594 0.533 RESID 292 (E): H 7.828 7.828 7.693 0.135 RESID 293 (L): N 122.422 122.422 121.573 0.849 RESID 293 (L): HA 4.163 4.163 4.139 0.024 RESID 293 (L): CA 58.416 58.416 57.804 0.612 RESID 293 (L): CB 42.603 42.603 42.263 0.340 RESID 293 (L): H 8.384 8.384 8.639 -0.255 RESID 294 (K): N 115.705 115.705 116.673 -0.968 RESID 294 (K): HA 3.818 3.818 4.021 -0.203 RESID 294 (K): CA 59.223 59.223 57.332 1.891 RESID 294 (K): CB 32.977 32.977 31.719 1.258 RESID 294 (K): H 8.196 8.196 8.537 -0.341 RESID 295 (G): N 105.521 105.521 106.299 -0.778 RESID 295 (G): CA 44.915 44.915 44.629 0.286 RESID 295 (G): H 7.477 7.477 7.710 -0.233 RESID 296 (V): N 124.484 124.484 118.757 5.727 RESID 296 (V): HA 3.688 3.688 3.997 -0.309 RESID 296 (V): CA 64.080 64.080 62.389 1.690 RESID 296 (V): CB 32.188 32.188 32.306 -0.118 RESID 296 (V): H 7.086 7.086 7.174 -0.088 RESID 297 (K): N 130.868 130.868 123.907 6.961 RESID 297 (K): HA 3.925 3.925 4.358 -0.433 RESID 297 (K): CA 58.613 58.613 57.567 1.046 RESID 297 (K): CB 32.168 32.168 33.108 -0.940 RESID 297 (K): H 8.373 8.373 8.754 -0.381 RESID 298 (N): N 117.231 117.231 117.869 -0.638 RESID 298 (N): HA 4.310 4.310 4.851 -0.541 RESID 298 (N): CA 55.135 55.135 52.882 2.253 RESID 298 (N): CB 36.738 36.738 38.991 -2.253 RESID 298 (N): H 8.862 8.862 8.371 0.491 RESID 299 (M): N 122.013 122.013 120.248 1.765 RESID 299 (M): HA 4.637 4.637 4.223 0.414 RESID 299 (M): CA 56.056 56.056 55.777 0.279 RESID 299 (M): CB 32.369 32.369 32.691 -0.322 RESID 299 (M): H 7.892 7.892 8.262 -0.370 RESID 300 (G): N 115.564 115.564 105.011 10.553 RESID 300 (G): H 8.060 8.060 7.865 0.195 RESID 301 (K): HA 4.080 4.080 3.932 0.148 RESID 301 (K): CA 60.049 60.049 59.430 0.619 RESID 301 (K): CB 32.865 32.865 32.495 0.370 RESID 302 (K): N 117.891 117.891 120.270 -2.379 RESID 302 (K): HA 4.229 4.229 4.209 0.020 RESID 302 (K): CA 59.946 59.946 58.780 1.166 RESID 302 (K): CB 32.163 32.163 31.672 0.491 RESID 302 (K): H 8.411 8.411 8.508 -0.097 RESID 303 (S): N 118.292 118.292 116.261 2.031 RESID 303 (S): HA 4.470 4.470 4.235 0.235 RESID 303 (S): CA 58.676 58.676 61.754 -3.078 RESID 303 (S): CB 64.022 64.022 62.887 1.135 RESID 303 (S): H 7.862 7.862 8.241 -0.379 RESID 304 (Y): N 124.601 124.601 122.590 2.011 RESID 304 (Y): HA 3.993 3.993 4.172 -0.179 RESID 304 (Y): CA 62.840 62.840 61.656 1.184 RESID 304 (Y): CB 38.111 38.111 38.650 -0.539 RESID 304 (Y): H 8.317 8.317 8.090 0.227 RESID 305 (D): N 119.911 119.911 118.912 0.999 RESID 305 (D): HA 4.208 4.208 4.292 -0.084 RESID 305 (D): CA 57.475 57.475 58.040 -0.565 RESID 305 (D): CB 40.059 40.059 40.848 -0.789 RESID 305 (D): H 8.735 8.735 7.992 0.743 RESID 306 (E): N 121.824 121.824 119.147 2.677 RESID 306 (E): HA 4.087 4.087 4.062 0.025 RESID 306 (E): CA 59.651 59.651 58.880 0.771 RESID 306 (E): CB 29.867 29.867 29.364 0.503 RESID 306 (E): H 7.685 7.685 7.991 -0.306 RESID 307 (I): N 121.131 121.131 122.446 -1.315 RESID 307 (I): HA 3.573 3.573 3.499 0.074 RESID 307 (I): CA 64.250 64.250 65.510 -1.260 RESID 307 (I): CB 38.330 38.330 37.864 0.466 RESID 307 (I): H 7.913 7.913 8.320 -0.407 RESID 308 (A): N 123.780 123.780 120.498 3.282 RESID 308 (A): HA 4.275 4.275 3.777 0.498 RESID 308 (A): CA 55.502 55.502 55.038 0.464 RESID 308 (A): CB 17.311 17.311 17.997 -0.686 RESID 308 (A): H 8.841 8.841 8.144 0.697 RESID 309 (E): N 120.518 120.518 119.269 1.249 RESID 309 (E): HA 4.051 4.051 3.975 0.076 RESID 309 (E): CA 59.445 59.445 59.547 -0.103 RESID 309 (E): CB 29.561 29.561 29.701 -0.140 RESID 309 (E): H 8.063 8.063 8.305 -0.242 RESID 310 (K): N 120.455 120.455 119.482 0.973 RESID 310 (K): HA 4.171 4.171 4.049 0.122 RESID 310 (K): CA 58.771 58.771 58.729 0.042 RESID 310 (K): CB 32.029 32.029 31.954 0.075 RESID 310 (K): H 7.838 7.838 8.184 -0.346 RESID 311 (L): N 120.772 120.772 120.500 0.272 RESID 311 (L): HA 3.955 3.955 4.023 -0.068 RESID 311 (L): CA 58.484 58.484 57.564 0.920 RESID 311 (L): CB 39.768 39.768 41.129 -1.361 RESID 311 (L): H 8.711 8.711 8.372 0.339 RESID 312 (N): N 118.930 118.930 118.383 0.547 RESID 312 (N): HA 4.061 4.061 4.434 -0.373 RESID 312 (N): CA 57.788 57.788 56.002 1.786 RESID 312 (N): CB 39.052 39.052 38.312 0.740 RESID 312 (N): H 7.885 7.885 8.225 -0.340 RESID 313 (D): N 122.333 122.333 119.821 2.512 RESID 313 (D): HA 4.357 4.357 4.390 -0.033 RESID 313 (D): CA 57.478 57.478 56.377 1.101 RESID 313 (D): CB 40.747 40.747 40.872 -0.125 RESID 313 (D): H 8.239 8.239 7.981 0.258 RESID 314 (L): N 119.010 119.010 119.648 -0.638 RESID 314 (L): HA 4.259 4.259 4.030 0.229 RESID 314 (L): CA 55.795 55.795 56.710 -0.915 RESID 314 (L): CB 43.881 43.881 42.662 1.219 RESID 314 (L): H 7.614 7.614 7.520 0.094 RESID 315 (G): N 104.954 104.954 103.698 1.256 RESID 315 (G): CA 44.069 44.069 44.674 -0.605 RESID 315 (G): H 7.692 7.692 7.914 -0.222 RESID 316 (Y): N 119.450 119.450 122.420 -2.970 RESID 316 (Y): HA 4.719 4.719 5.027 -0.308 RESID 316 (Y): CA 55.137 55.137 54.319 0.818 RESID 316 (Y): CB 40.190 40.190 40.419 -0.229 RESID 316 (Y): H 7.928 7.928 7.677 0.251 RESID 317 (P): HA 4.320 4.320 4.268 0.052 RESID 317 (P): CA 62.821 62.821 62.460 0.361 RESID 317 (P): CB 31.673 31.673 32.649 -0.976 RESID 318 (V): N 123.901 123.901 125.589 -1.688 RESID 318 (V): HA 3.827 3.827 3.128 0.699 RESID 318 (V): CA 64.988 64.988 64.317 0.671 RESID 318 (V): CB 31.780 31.780 32.029 -0.249 RESID 318 (V): H 9.153 9.153 8.148 1.005 RESID 319 (G): N 115.851 115.851 116.539 -0.688 RESID 319 (G): CA 45.032 45.032 45.341 -0.309 RESID 319 (G): H 9.247 9.247 8.550 0.697 RESID 320 (T): N 119.753 119.753 119.557 0.196 RESID 320 (T): HA 4.166 4.166 4.361 -0.195 RESID 320 (T): CA 64.537 64.537 63.269 1.268 RESID 320 (T): CB 69.713 69.713 67.286 2.427 RESID 320 (T): H 8.026 8.026 7.937 0.089 RESID 321 (E): N 129.217 129.217 125.320 3.897 RESID 321 (E): HA 4.462 4.462 4.334 0.128 RESID 321 (E): CA 55.825 55.825 55.308 0.517 RESID 321 (E): CB 30.777 30.777 28.509 2.268 RESID 321 (E): H 8.775 8.775 8.167 0.608 RESID 322 (L): N 127.196 127.196 120.554 6.642 RESID 322 (L): HA 4.585 4.585 4.204 0.381 RESID 322 (L): CA 54.328 54.328 56.513 -2.185 RESID 322 (L): CB 43.890 43.890 41.775 2.115 RESID 322 (L): H 8.497 8.497 7.634 0.863 RESID 323 (S): N 121.633 121.633 107.420 14.213 RESID 323 (S): HA 4.738 4.738 4.676 0.062 RESID 323 (S): CA 56.957 56.957 57.074 -0.117 RESID 323 (S): CB 62.654 62.654 63.594 -0.940 RESID 323 (S): H 9.063 9.063 8.053 1.010 RESID 324 (P): HA 4.207 4.207 4.578 -0.371 RESID 324 (P): CA 66.415 66.415 62.859 3.556 RESID 324 (P): CB 31.582 31.582 30.555 1.027 RESID 325 (E): N 118.015 118.015 122.448 -4.433 RESID 325 (E): HA 4.104 4.104 3.900 0.204 RESID 325 (E): CA 60.257 60.257 59.223 1.034 RESID 325 (E): CB 29.004 29.004 29.102 -0.098 RESID 325 (E): H 8.816 8.816 8.156 0.660 RESID 326 (Q): N 122.150 122.150 118.304 3.846 RESID 326 (Q): HA 4.087 4.087 4.003 0.084 RESID 326 (Q): CA 58.867 58.867 58.010 0.857 RESID 326 (Q): CB 29.481 29.481 28.251 1.230 RESID 326 (Q): H 7.906 7.906 8.287 -0.381 RESID 327 (R): N 121.206 121.206 120.879 0.327 RESID 327 (R): HA 3.748 3.748 3.831 -0.083 RESID 327 (R): CA 60.546 60.546 60.173 0.373 RESID 327 (R): CB 30.358 30.358 30.148 0.210 RESID 327 (R): H 8.752 8.752 8.445 0.307 RESID 328 (E): N 119.292 119.292 117.846 1.446 RESID 328 (E): HA 4.045 4.045 4.050 -0.005 RESID 328 (E): CA 59.383 59.383 59.414 -0.031 RESID 328 (E): CB 29.376 29.376 29.373 0.003 RESID 328 (E): H 8.134 8.134 7.835 0.299 RESID 329 (S): N 114.822 114.822 115.254 -0.432 RESID 329 (S): HA 4.153 4.153 4.318 -0.165 RESID 329 (S): CA 61.575 61.575 60.461 1.114 RESID 329 (S): CB 62.999 62.999 63.315 -0.316 RESID 329 (S): H 8.019 8.019 7.539 0.480 RESID 330 (L): N 124.262 124.262 124.650 -0.388 RESID 330 (L): HA 4.088 4.088 4.001 0.087 RESID 330 (L): CA 58.055 58.055 57.934 0.121 RESID 330 (L): CB 41.531 41.531 41.742 -0.211 RESID 330 (L): H 8.065 8.065 8.528 -0.463 RESID 331 (K): N 119.787 119.787 118.691 1.096 RESID 331 (K): HA 3.777 3.777 3.891 -0.114 RESID 331 (K): CA 60.542 60.542 59.564 0.978 RESID 331 (K): CB 32.460 32.460 31.674 0.786 RESID 331 (K): H 8.301 8.301 7.750 0.551 RESID 332 (K): N 118.371 118.371 118.668 -0.297 RESID 332 (K): HA 4.051 4.051 4.013 0.038 RESID 332 (K): CA 59.287 59.287 59.286 0.001 RESID 332 (K): CB 32.330 32.330 32.343 -0.013 RESID 332 (K): H 7.949 7.949 7.566 0.383 RESID 333 (R): N 121.162 121.162 119.631 1.531 RESID 333 (R): HA 3.996 3.996 4.108 -0.112 RESID 333 (R): CA 59.384 59.384 58.025 1.359 RESID 333 (R): CB 30.267 30.267 29.748 0.519 RESID 333 (R): H 7.861 7.861 7.850 0.011 RESID 334 (L): N 119.003 119.003 121.128 -2.125 RESID 334 (L): HA 3.809 3.809 4.007 -0.198 RESID 334 (L): CA 57.483 57.483 57.949 -0.466 RESID 334 (L): CB 40.927 40.927 41.936 -1.009 RESID 334 (L): H 8.147 8.147 8.468 -0.321 RESID 335 (E): N 120.234 120.234 117.002 3.232 RESID 335 (E): HA 4.012 4.012 4.023 -0.011 RESID 335 (E): CA 59.212 59.212 58.426 0.786 RESID 335 (E): CB 29.659 29.659 28.551 1.108 RESID 335 (E): H 7.987 7.987 8.373 -0.386 RESID 336 (K): N 118.859 118.859 117.131 1.728 RESID 336 (K): HA 4.222 4.222 4.346 -0.124 RESID 336 (K): CA 57.780 57.780 55.240 2.540 RESID 336 (K): CB 32.314 32.314 32.141 0.173 RESID 336 (K): H 7.516 7.516 7.378 0.138 RESID 337 (L): N 120.668 120.668 120.213 0.455 RESID 337 (L): HA 4.112 4.112 3.968 0.144 RESID 337 (L): CA 56.784 56.784 57.217 -0.433 RESID 337 (L): CB 41.913 41.913 42.000 -0.087 RESID 337 (L): H 7.502 7.502 7.545 -0.043 RESID 338 (E): N 118.940 118.940 117.968 0.972 RESID 338 (E): HA 4.324 4.324 4.453 -0.129 RESID 338 (E): CA 56.672 56.672 55.174 1.498 RESID 338 (E): CB 30.780 30.780 31.190 -0.410 RESID 338 (E): H 7.670 7.670 7.942 -0.272 RESID 339 (D): N 122.178 122.178 123.744 -1.566 RESID 339 (D): HA 4.626 4.626 4.512 0.114 RESID 339 (D): CA 54.801 54.801 54.495 0.306 RESID 339 (D): CB 41.251 41.251 41.529 -0.278 RESID 339 (D): H 8.042 8.042 8.437 -0.395 RESID 340 (K): N 122.889 122.889 122.115 0.774 RESID 340 (K): HA 4.371 4.371 4.524 -0.153 RESID 340 (K): CA 56.560 56.560 55.716 0.844 RESID 340 (K): CB 32.807 32.807 34.222 -1.415 RESID 340 (K): H 8.309 8.309 8.352 -0.043 RESID 341 (G): N 110.423 110.423 107.864 2.559 RESID 341 (G): CA 45.586 45.586 44.676 0.910 RESID 341 (G): H 8.452 8.452 8.312 0.140 RESID 342 (G): N 109.655 109.655 108.736 0.919 RESID 342 (G): CA 45.463 45.463 44.875 0.588 RESID 342 (G): H 8.305 8.305 8.547 -0.242 RESID 343 (N): N 119.720 119.720 118.124 1.596 RESID 343 (N): CA 53.210 53.210 53.042 0.168 RESID 343 (N): CB 39.578 39.578 38.104 1.474 RESID 343 (N): H 8.364 8.364 8.354 0.010 N HA C CA CB H RESID 233 (V): -1.323 0.061 ----- 0.242 1.855 -0.092 RESID 234 (F): 4.463 -0.645 ----- 0.737 -1.239 0.346 RESID 235 (G): 2.340 ----- ----- 0.574 ----- -0.222 RESID 236 (E): 2.623 -0.852 ----- 1.120 -2.573 -0.627 RESID 237 (R): 2.239 ----- ----- ----- ----- -0.246 RESID 238 (P): ----- ----- ----- 0.770 -0.324 ----- RESID 239 (I): 1.874 0.167 ----- -1.131 0.599 0.086 RESID 240 (A): -1.107 ----- ----- 0.895 -0.182 0.032 RESID 241 (N): 0.465 ----- ----- 0.332 0.492 0.376 RESID 242 (T): -2.821 0.205 ----- 0.204 0.680 -0.160 RESID 243 (E): 2.438 0.280 ----- 0.424 0.528 -0.072 RESID 244 (Y): 1.364 -0.488 ----- 1.089 0.651 0.084 RESID 245 (S): 2.190 -0.058 ----- -0.132 0.089 0.417 RESID 246 (G): 0.796 ----- ----- 0.525 ----- -0.609 RESID 247 (D): 1.738 0.263 ----- -0.593 1.793 -0.471 RESID 248 (Y): 0.362 0.270 ----- -2.384 -0.330 0.145 RESID 249 (A): 5.642 0.059 ----- 0.911 0.999 0.010 RESID 250 (Q): -0.454 0.212 ----- -0.980 0.566 0.173 RESID 251 (R): 7.475 0.293 ----- ----- ----- 0.089 RESID 252 (D): ----- 0.139 ----- -0.235 1.583 ----- RESID 253 (D): 1.418 0.204 ----- -2.047 0.936 -0.222 RESID 254 (A): 2.102 0.091 ----- -0.431 0.378 0.061 RESID 255 (K): 1.142 0.103 ----- -1.274 0.465 0.144 RESID 256 (D): 0.832 -0.003 ----- -0.114 ----- 0.524 RESID 257 (L): 0.236 -0.240 ----- 0.365 0.162 0.696 RESID 258 (S): -1.089 0.118 ----- -1.170 0.629 0.156 RESID 259 (A): -2.340 -0.124 ----- 0.184 -0.772 -0.357 RESID 260 (K): -0.464 0.447 ----- -1.215 0.214 0.251 RESID 261 (I): -2.769 -0.044 ----- 0.513 0.421 0.179 RESID 262 (E): 5.241 0.154 ----- 1.112 0.660 0.714 RESID 263 (S): 1.119 0.024 ----- 0.168 0.870 0.101 RESID 264 (M): 1.054 -0.566 ----- ----- ----- 0.023 RESID 265 (N): -1.601 0.096 ----- 0.336 1.321 -0.263 RESID 266 (L): 0.324 0.095 ----- -1.132 1.782 0.581 RESID 267 (S): 4.295 -0.191 ----- 1.395 -1.571 1.409 RESID 268 (A): -2.561 -0.030 ----- 0.838 -0.747 -0.231 RESID 269 (R): -2.370 0.018 ----- 0.909 0.718 0.098 RESID 270 (C): 3.335 -0.074 ----- -0.405 -0.091 -0.701 RESID 271 (F): -0.890 -0.340 ----- 1.400 0.112 0.652 RESID 272 (N): -1.618 -0.226 ----- 0.110 -0.111 0.158 RESID 273 (C): -3.046 0.190 ----- -1.066 -1.142 -0.563 RESID 274 (L): -1.040 0.213 ----- -1.117 0.368 -0.334 RESID 275 (D): 4.311 -0.015 ----- 0.240 2.490 0.582 RESID 276 (K): -1.679 -0.092 ----- 0.554 -0.407 0.462 RESID 277 (I): -1.460 0.393 ----- -1.038 -0.385 -0.722 RESID 278 (G): 1.791 ----- ----- 0.924 ----- 0.107 RESID 279 (I): 0.951 -0.095 ----- -1.541 -0.430 -0.590 RESID 280 (K): 1.879 -0.019 ----- 1.389 -5.260 0.124 RESID 281 (Y): 4.353 0.465 ----- -0.424 1.132 1.317 RESID 282 (V): 1.874 -0.314 ----- 0.008 0.610 0.151 RESID 283 (G): -3.353 ----- ----- 0.546 ----- 0.449 RESID 284 (E): -4.194 -0.337 ----- 1.118 1.427 0.124 RESID 285 (L): -3.952 0.134 ----- -0.789 0.488 -0.517 RESID 286 (V): -0.222 0.100 ----- -2.599 -0.250 -1.316 RESID 287 (L): -2.125 -0.083 ----- -0.225 1.573 -1.270 RESID 288 (M): 1.109 0.135 ----- 1.491 3.800 -0.304 RESID 289 (S): 0.092 0.368 ----- -1.393 1.246 0.685 RESID 290 (E): -3.134 -0.062 ----- 0.252 0.174 -0.128 RESID 291 (E): -1.426 -0.217 ----- 0.704 -0.139 -0.216 RESID 292 (E): 2.163 -0.159 ----- 0.456 0.533 0.135 RESID 293 (L): 0.849 0.024 ----- 0.612 0.340 -0.255 RESID 294 (K): -0.968 -0.203 ----- 1.891 1.258 -0.341 RESID 295 (G): -0.778 ----- ----- 0.286 ----- -0.233 RESID 296 (V): 5.727 -0.309 ----- 1.690 -0.118 -0.088 RESID 297 (K): 6.961 -0.433 ----- 1.046 -0.940 -0.381 RESID 298 (N): -0.638 -0.541 ----- 2.253 -2.253 0.491 RESID 299 (M): 1.765 0.414 ----- 0.279 -0.322 -0.370 RESID 300 (G): 10.553 ----- ----- ----- ----- 0.195 RESID 301 (K): ----- 0.148 ----- 0.619 0.370 ----- RESID 302 (K): -2.379 0.020 ----- 1.166 0.491 -0.097 RESID 303 (S): 2.031 0.235 ----- -3.078 1.135 -0.379 RESID 304 (Y): 2.011 -0.179 ----- 1.184 -0.539 0.227 RESID 305 (D): 0.999 -0.084 ----- -0.565 -0.789 0.743 RESID 306 (E): 2.677 0.025 ----- 0.771 0.503 -0.306 RESID 307 (I): -1.315 0.074 ----- -1.260 0.466 -0.407 RESID 308 (A): 3.282 0.498 ----- 0.464 -0.686 0.697 RESID 309 (E): 1.249 0.076 ----- -0.103 -0.140 -0.242 RESID 310 (K): 0.973 0.122 ----- 0.042 0.075 -0.346 RESID 311 (L): 0.272 -0.068 ----- 0.920 -1.361 0.339 RESID 312 (N): 0.547 -0.373 ----- 1.786 0.740 -0.340 RESID 313 (D): 2.512 -0.033 ----- 1.101 -0.125 0.258 RESID 314 (L): -0.638 0.229 ----- -0.915 1.219 0.094 RESID 315 (G): 1.256 ----- ----- -0.605 ----- -0.222 RESID 316 (Y): -2.970 -0.308 ----- 0.818 -0.229 0.251 RESID 317 (P): ----- 0.052 ----- 0.361 -0.976 ----- RESID 318 (V): -1.688 0.699 ----- 0.671 -0.249 1.005 RESID 319 (G): -0.688 ----- ----- -0.309 ----- 0.697 RESID 320 (T): 0.196 -0.195 ----- 1.268 2.427 0.089 RESID 321 (E): 3.897 0.128 ----- 0.517 2.268 0.608 RESID 322 (L): 6.642 0.381 ----- -2.185 2.115 0.863 RESID 323 (S): 14.213 0.062 ----- -0.117 -0.940 1.010 RESID 324 (P): ----- -0.371 ----- 3.556 1.027 ----- RESID 325 (E): -4.433 0.204 ----- 1.034 -0.098 0.660 RESID 326 (Q): 3.846 0.084 ----- 0.857 1.230 -0.381 RESID 327 (R): 0.327 -0.083 ----- 0.373 0.210 0.307 RESID 328 (E): 1.446 -0.005 ----- -0.031 0.003 0.299 RESID 329 (S): -0.432 -0.165 ----- 1.114 -0.316 0.480 RESID 330 (L): -0.388 0.087 ----- 0.121 -0.211 -0.463 RESID 331 (K): 1.096 -0.114 ----- 0.978 0.786 0.551 RESID 332 (K): -0.297 0.038 ----- 0.001 -0.013 0.383 RESID 333 (R): 1.531 -0.112 ----- 1.359 0.519 0.011 RESID 334 (L): -2.125 -0.198 ----- -0.466 -1.009 -0.321 RESID 335 (E): 3.232 -0.011 ----- 0.786 1.108 -0.386 RESID 336 (K): 1.728 -0.124 ----- 2.540 0.173 0.138 RESID 337 (L): 0.455 0.144 ----- -0.433 -0.087 -0.043 RESID 338 (E): 0.972 -0.129 ----- 1.498 -0.410 -0.272 RESID 339 (D): -1.566 0.114 ----- 0.306 -0.278 -0.395 RESID 340 (K): 0.774 -0.153 ----- 0.844 -1.415 -0.043 RESID 341 (G): 2.559 ----- ----- 0.910 ----- 0.140 RESID 342 (G): 0.919 ----- ----- 0.588 ----- -0.242 RESID 343 (N): 1.596 ----- ----- 0.168 1.474 0.010 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 107 Average Difference: -0.897 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 115 Average Difference: -0.016 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 108 Average Difference: -0.240 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 97 Average Difference: -0.235 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 107 Average Difference: -0.048 +/- 0.469 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 232 (G): N 110.057 110.057 110.800 -0.743 RESID 232 (G): CA 45.411 45.411 44.585 0.826 RESID 232 (G): H 8.313 8.313 8.707 -0.394 RESID 233 (V): N 120.049 120.049 119.354 0.695 RESID 233 (V): HA 4.029 4.029 4.959 -0.930 RESID 233 (V): CA 62.498 62.498 61.358 1.140 RESID 233 (V): CB 32.687 32.687 34.158 -1.471 RESID 233 (V): H 7.866 7.866 9.086 -1.220 RESID 234 (F): N 124.212 124.212 122.860 1.352 RESID 234 (F): HA 4.617 4.617 4.899 -0.282 RESID 234 (F): CA 57.999 57.999 56.991 1.008 RESID 234 (F): CB 39.537 39.537 40.522 -0.985 RESID 234 (F): H 8.342 8.342 7.759 0.583 RESID 235 (G): N 111.312 111.312 109.495 1.817 RESID 235 (G): CA 45.343 45.343 45.348 -0.005 RESID 235 (G): H 8.189 8.189 8.425 -0.236 RESID 236 (E): N 121.464 121.464 119.767 1.697 RESID 236 (E): HA 4.284 4.284 4.416 -0.132 RESID 236 (E): CA 56.450 56.450 56.077 0.373 RESID 236 (E): CB 30.569 30.569 29.420 1.149 RESID 236 (E): H 8.222 8.222 8.697 -0.475 RESID 237 (R): N 124.006 124.006 121.513 2.493 RESID 237 (R): H 8.323 8.323 7.772 0.551 RESID 238 (P): CA 63.221 63.221 62.482 0.739 RESID 238 (P): CB 32.087 32.087 32.258 -0.170 RESID 239 (I): N 122.235 122.235 120.974 1.261 RESID 239 (I): HA 4.101 4.101 4.081 0.020 RESID 239 (I): CA 61.230 61.230 61.056 0.173 RESID 239 (I): CB 38.860 38.860 36.749 2.111 RESID 239 (I): H 8.177 8.177 8.387 -0.210 RESID 240 (A): N 128.772 128.772 127.597 1.175 RESID 240 (A): CA 52.460 52.460 52.011 0.449 RESID 240 (A): CB 19.531 19.531 22.602 -3.071 RESID 240 (A): H 8.328 8.328 8.116 0.212 RESID 241 (N): N 119.442 119.442 116.589 2.853 RESID 241 (N): CA 53.467 53.467 53.264 0.202 RESID 241 (N): CB 39.348 39.348 41.563 -2.215 RESID 241 (N): H 8.422 8.422 9.609 -1.187 RESID 242 (T): N 114.938 114.938 116.177 -1.239 RESID 242 (T): HA 4.307 4.307 4.238 0.069 RESID 242 (T): CA 62.174 62.174 61.644 0.530 RESID 242 (T): CB 69.932 69.932 70.105 -0.173 RESID 242 (T): H 8.082 8.082 8.288 -0.206 RESID 243 (E): N 123.680 123.680 122.940 0.740 RESID 243 (E): HA 4.258 4.258 3.918 0.340 RESID 243 (E): CA 56.781 56.781 57.147 -0.366 RESID 243 (E): CB 30.249 30.249 29.447 0.802 RESID 243 (E): H 8.371 8.371 8.598 -0.227 RESID 244 (Y): N 122.144 122.144 125.430 -3.286 RESID 244 (Y): HA 4.244 4.244 4.262 -0.018 RESID 244 (Y): CA 57.966 57.966 59.703 -1.736 RESID 244 (Y): CB 38.905 38.905 38.198 0.707 RESID 244 (Y): H 8.167 8.167 8.465 -0.298 RESID 245 (S): N 119.209 119.209 114.349 4.860 RESID 245 (S): HA 4.421 4.421 4.398 0.023 RESID 245 (S): CA 58.339 58.339 58.395 -0.056 RESID 245 (S): CB 64.151 64.151 63.629 0.522 RESID 245 (S): H 8.212 8.212 7.987 0.225 RESID 246 (G): N 111.084 111.084 108.239 2.845 RESID 246 (G): CA 45.462 45.462 44.932 0.530 RESID 246 (G): H 7.773 7.773 7.510 0.263 RESID 247 (D): N 121.192 121.192 119.582 1.610 RESID 247 (D): HA 4.572 4.572 4.665 -0.093 RESID 247 (D): CA 54.485 54.485 52.640 1.845 RESID 247 (D): CB 41.262 41.262 43.921 -2.659 RESID 247 (D): H 8.164 8.164 8.507 -0.343 RESID 248 (Y): N 121.775 121.775 120.678 1.097 RESID 248 (Y): HA 4.457 4.457 4.338 0.119 RESID 248 (Y): CA 58.297 58.297 59.569 -1.272 RESID 248 (Y): CB 38.680 38.680 38.744 -0.064 RESID 248 (Y): H 8.089 8.089 8.219 -0.130 RESID 249 (A): N 125.380 125.380 117.700 7.680 RESID 249 (A): HA 4.533 4.533 4.615 -0.082 RESID 249 (A): CA 52.742 52.742 51.700 1.042 RESID 249 (A): CB 19.157 19.157 21.404 -2.248 RESID 249 (A): H 8.070 8.070 9.082 -1.012 RESID 250 (Q): N 119.783 119.783 116.948 2.835 RESID 250 (Q): HA 4.212 4.212 3.899 0.313 RESID 250 (Q): CA 56.009 56.009 57.125 -1.116 RESID 250 (Q): CB 29.327 29.327 28.070 1.257 RESID 250 (Q): H 8.104 8.104 8.992 -0.888 RESID 251 (R): N 123.242 123.242 118.367 4.875 RESID 251 (R): HA 4.286 4.286 3.997 0.289 RESID 251 (R): H 8.201 8.201 8.519 -0.318 RESID 252 (D): HA 4.639 4.639 4.478 0.161 RESID 252 (D): CA 54.426 54.426 56.714 -2.288 RESID 252 (D): CB 41.970 41.970 40.518 1.452 RESID 253 (D): N 122.466 122.466 120.023 2.443 RESID 253 (D): HA 4.550 4.550 4.508 0.042 RESID 253 (D): CA 54.992 54.992 55.716 -0.724 RESID 253 (D): CB 41.071 41.071 40.873 0.198 RESID 253 (D): H 8.357 8.357 7.747 0.610 RESID 254 (A): N 123.795 123.795 121.679 2.116 RESID 254 (A): HA 4.255 4.255 4.211 0.044 RESID 254 (A): CA 53.297 53.297 54.110 -0.813 RESID 254 (A): CB 18.729 18.729 18.243 0.486 RESID 254 (A): H 8.163 8.163 7.570 0.593 RESID 255 (K): N 120.633 120.633 119.179 1.454 RESID 255 (K): HA 4.162 4.162 4.038 0.124 RESID 255 (K): CA 57.764 57.764 58.192 -0.428 RESID 255 (K): CB 32.685 32.685 31.853 0.832 RESID 255 (K): H 8.066 8.066 7.744 0.322 RESID 256 (D): N 120.534 120.534 119.854 0.680 RESID 256 (D): HA 4.534 4.534 4.522 0.012 RESID 256 (D): CA 55.790 55.790 55.758 0.032 RESID 256 (D): H 8.256 8.256 8.211 0.044 RESID 257 (L): N 119.499 119.499 118.717 0.782 RESID 257 (L): HA 4.031 4.031 4.143 -0.112 RESID 257 (L): CA 56.320 56.320 56.574 -0.254 RESID 257 (L): CB 41.589 41.589 41.582 0.007 RESID 257 (L): H 8.090 8.090 7.459 0.631 RESID 258 (S): N 113.507 113.507 114.510 -1.003 RESID 258 (S): HA 4.237 4.237 4.135 0.102 RESID 258 (S): CA 57.679 57.679 58.711 -1.032 RESID 258 (S): CB 63.566 63.566 62.883 0.684 RESID 258 (S): H 7.917 7.917 7.876 0.041 RESID 259 (A): N 123.418 123.418 126.247 -2.829 RESID 259 (A): HA 4.345 4.345 4.345 0.000 RESID 259 (A): CA 52.098 52.098 52.182 -0.084 RESID 259 (A): CB 19.396 19.396 19.652 -0.256 RESID 259 (A): H 7.027 7.027 7.536 -0.509 RESID 260 (K): N 121.080 121.080 121.637 -0.557 RESID 260 (K): HA 4.910 4.910 4.619 0.291 RESID 260 (K): CA 56.080 56.080 57.610 -1.530 RESID 260 (K): CB 33.089 33.089 32.701 0.388 RESID 260 (K): H 8.842 8.842 8.660 0.182 RESID 261 (I): N 120.615 120.615 124.472 -3.857 RESID 261 (I): HA 3.832 3.832 3.780 0.052 RESID 261 (I): CA 65.344 65.344 65.144 0.200 RESID 261 (I): CB 38.132 38.132 37.721 0.411 RESID 261 (I): H 8.526 8.526 8.320 0.206 RESID 262 (E): N 124.074 124.074 119.785 4.289 RESID 262 (E): HA 3.987 3.987 3.805 0.182 RESID 262 (E): CA 59.694 59.694 58.591 1.103 RESID 262 (E): CB 29.039 29.039 28.346 0.693 RESID 262 (E): H 9.534 9.534 8.864 0.670 RESID 263 (S): N 115.833 115.833 114.771 1.062 RESID 263 (S): HA 4.349 4.349 4.306 0.043 RESID 263 (S): CA 60.178 60.178 59.913 0.265 RESID 263 (S): CB 64.041 64.041 63.150 0.891 RESID 263 (S): H 7.929 7.929 7.771 0.158 RESID 264 (M): N 120.055 120.055 117.816 2.239 RESID 264 (M): HA 4.238 4.238 4.473 -0.235 RESID 264 (M): H 7.651 7.651 7.435 0.216 RESID 265 (N): N 116.108 116.108 116.828 -0.720 RESID 265 (N): HA 4.361 4.361 4.324 0.037 RESID 265 (N): CA 54.272 54.272 53.784 0.488 RESID 265 (N): CB 37.620 37.620 37.069 0.550 RESID 265 (N): H 7.876 7.876 7.694 0.182 RESID 266 (L): N 119.318 119.318 117.967 1.351 RESID 266 (L): HA 4.399 4.399 4.339 0.060 RESID 266 (L): CA 54.266 54.266 54.633 -0.367 RESID 266 (L): CB 43.892 43.892 42.782 1.110 RESID 266 (L): H 8.625 8.625 7.864 0.761 RESID 267 (S): N 120.886 120.886 115.721 5.165 RESID 267 (S): HA 4.206 4.206 4.358 -0.152 RESID 267 (S): CA 58.963 58.963 57.762 1.201 RESID 267 (S): CB 63.245 63.245 64.496 -1.251 RESID 267 (S): H 10.436 10.436 8.748 1.688 RESID 268 (A): N 125.713 125.713 129.836 -4.123 RESID 268 (A): HA 4.174 4.174 4.190 -0.016 RESID 268 (A): CA 56.075 56.075 54.465 1.611 RESID 268 (A): CB 17.940 17.940 18.920 -0.980 RESID 268 (A): H 8.709 8.709 8.953 -0.244 RESID 269 (R): N 116.701 116.701 118.449 -1.748 RESID 269 (R): HA 4.103 4.103 4.047 0.056 RESID 269 (R): CA 59.536 59.536 58.925 0.611 RESID 269 (R): CB 29.883 29.883 29.930 -0.047 RESID 269 (R): H 8.452 8.452 8.056 0.396 RESID 270 (C): N 121.875 121.875 119.415 2.460 RESID 270 (C): HA 4.026 4.026 4.086 -0.060 RESID 270 (C): CA 62.503 62.503 62.851 -0.348 RESID 270 (C): CB 26.925 26.925 27.510 -0.585 RESID 270 (C): H 7.600 7.600 7.737 -0.137 RESID 271 (F): N 118.907 118.907 119.982 -1.075 RESID 271 (F): HA 3.780 3.780 4.164 -0.384 RESID 271 (F): CA 62.526 62.526 61.242 1.284 RESID 271 (F): CB 39.345 39.345 39.259 0.086 RESID 271 (F): H 8.982 8.982 7.805 1.177 RESID 272 (N): N 116.571 116.571 118.235 -1.664 RESID 272 (N): HA 4.214 4.214 4.427 -0.213 RESID 272 (N): CA 56.645 56.645 56.968 -0.323 RESID 272 (N): CB 38.451 38.451 38.537 -0.086 RESID 272 (N): H 8.791 8.791 8.709 0.082 RESID 273 (C): N 117.576 117.576 120.226 -2.650 RESID 273 (C): HA 4.189 4.189 3.992 0.197 RESID 273 (C): CA 62.465 62.465 63.466 -1.001 RESID 273 (C): CB 26.474 26.474 27.739 -1.265 RESID 273 (C): H 7.483 7.483 7.955 -0.472 RESID 274 (L): N 118.779 118.779 119.717 -0.938 RESID 274 (L): HA 3.983 3.983 3.815 0.168 RESID 274 (L): CA 56.598 56.598 57.564 -0.966 RESID 274 (L): CB 41.839 41.839 41.563 0.276 RESID 274 (L): H 7.122 7.122 7.806 -0.684 RESID 275 (D): N 121.170 121.170 117.432 3.738 RESID 275 (D): HA 4.084 4.084 4.106 -0.022 RESID 275 (D): CA 57.349 57.349 57.155 0.194 RESID 275 (D): CB 43.084 43.084 40.593 2.491 RESID 275 (D): H 8.736 8.736 8.187 0.549 RESID 276 (K): N 117.184 117.184 118.899 -1.715 RESID 276 (K): HA 4.042 4.042 4.118 -0.076 RESID 276 (K): CA 58.516 58.516 58.047 0.469 RESID 276 (K): CB 32.087 32.087 32.368 -0.281 RESID 276 (K): H 7.873 7.873 7.328 0.545 RESID 277 (I): N 111.434 111.434 112.657 -1.223 RESID 277 (I): HA 4.553 4.553 4.192 0.361 RESID 277 (I): CA 61.255 61.255 62.174 -0.919 RESID 277 (I): CB 37.994 37.994 38.528 -0.534 RESID 277 (I): H 6.951 6.951 7.507 -0.556 RESID 278 (G): N 110.193 110.193 108.093 2.100 RESID 278 (G): CA 45.897 45.897 44.758 1.139 RESID 278 (G): H 7.704 7.704 7.541 0.163 RESID 279 (I): N 122.450 122.450 122.972 -0.522 RESID 279 (I): HA 3.902 3.902 3.885 0.017 RESID 279 (I): CA 61.185 61.185 62.847 -1.663 RESID 279 (I): CB 36.251 36.251 36.968 -0.717 RESID 279 (I): H 7.428 7.428 7.872 -0.444 RESID 280 (K): N 127.058 127.058 124.128 2.930 RESID 280 (K): HA 4.335 4.335 4.290 0.045 RESID 280 (K): CA 57.172 57.172 56.054 1.117 RESID 280 (K): CB 28.810 28.810 33.875 -5.065 RESID 280 (K): H 9.492 9.492 9.040 0.452 RESID 281 (Y): N 121.504 121.504 117.614 3.890 RESID 281 (Y): HA 5.385 5.385 5.079 0.306 RESID 281 (Y): CA 56.978 56.978 57.041 -0.063 RESID 281 (Y): CB 42.226 42.226 40.729 1.497 RESID 281 (Y): H 9.048 9.048 8.348 0.700 RESID 282 (V): N 124.328 124.328 122.646 1.682 RESID 282 (V): HA 3.396 3.396 3.738 -0.342 RESID 282 (V): CA 67.157 67.157 66.792 0.365 RESID 282 (V): CB 32.199 32.199 31.540 0.660 RESID 282 (V): H 9.168 9.168 9.046 0.122 RESID 283 (G): N 104.049 104.049 107.713 -3.664 RESID 283 (G): CA 48.390 48.390 47.941 0.449 RESID 283 (G): H 8.949 8.949 8.777 0.172 RESID 284 (E): N 117.609 117.609 121.896 -4.287 RESID 284 (E): HA 3.900 3.900 4.131 -0.231 RESID 284 (E): CA 59.978 59.978 58.919 1.059 RESID 284 (E): CB 30.941 30.941 29.355 1.586 RESID 284 (E): H 7.669 7.669 7.553 0.116 RESID 285 (L): N 116.945 116.945 121.090 -4.145 RESID 285 (L): HA 4.203 4.203 4.052 0.151 RESID 285 (L): CA 57.098 57.098 57.839 -0.741 RESID 285 (L): CB 42.620 42.620 42.125 0.495 RESID 285 (L): H 7.433 7.433 7.818 -0.385 RESID 286 (V): N 118.498 118.498 118.772 -0.274 RESID 286 (V): HA 3.895 3.895 3.838 0.057 RESID 286 (V): CA 64.261 64.261 66.965 -2.704 RESID 286 (V): CB 31.886 31.886 32.137 -0.251 RESID 286 (V): H 6.921 6.921 8.307 -1.386 RESID 287 (L): N 116.687 116.687 118.786 -2.099 RESID 287 (L): HA 4.062 4.062 4.214 -0.152 RESID 287 (L): CA 55.996 55.996 55.706 0.290 RESID 287 (L): CB 43.645 43.645 42.056 1.589 RESID 287 (L): H 6.993 6.993 8.266 -1.273 RESID 288 (M): N 120.843 120.843 120.681 0.162 RESID 288 (M): HA 4.402 4.402 4.307 0.095 RESID 288 (M): CA 56.789 56.789 55.023 1.766 RESID 288 (M): CB 34.830 34.830 31.092 3.738 RESID 288 (M): H 7.253 7.253 7.659 -0.406 RESID 289 (S): N 118.474 118.474 118.256 0.218 RESID 289 (S): HA 4.614 4.614 4.397 0.217 RESID 289 (S): CA 56.946 56.946 58.412 -1.466 RESID 289 (S): CB 65.642 65.642 64.515 1.127 RESID 289 (S): H 8.786 8.786 8.093 0.693 RESID 290 (E): N 122.996 122.996 123.688 -0.692 RESID 290 (E): HA 3.958 3.958 4.003 -0.045 RESID 290 (E): CA 60.482 60.482 60.313 0.169 RESID 290 (E): CB 30.011 30.011 29.803 0.208 RESID 290 (E): H 9.033 9.033 8.757 0.276 RESID 291 (E): N 117.079 117.079 117.261 -0.182 RESID 291 (E): HA 3.863 3.863 4.082 -0.219 RESID 291 (E): CA 59.707 59.707 59.299 0.408 RESID 291 (E): CB 29.375 29.375 28.785 0.591 RESID 291 (E): H 8.461 8.461 8.649 -0.188 RESID 292 (E): N 121.622 121.622 119.376 2.246 RESID 292 (E): HA 3.926 3.926 4.158 -0.232 RESID 292 (E): CA 59.165 59.165 58.266 0.899 RESID 292 (E): CB 30.127 30.127 29.444 0.683 RESID 292 (E): H 7.828 7.828 7.887 -0.059 RESID 293 (L): N 122.422 122.422 121.970 0.452 RESID 293 (L): HA 4.163 4.163 4.138 0.025 RESID 293 (L): CA 58.416 58.416 57.843 0.573 RESID 293 (L): CB 42.603 42.603 42.212 0.391 RESID 293 (L): H 8.384 8.384 8.483 -0.099 RESID 294 (K): N 115.705 115.705 115.409 0.296 RESID 294 (K): HA 3.818 3.818 3.971 -0.153 RESID 294 (K): CA 59.223 59.223 57.398 1.825 RESID 294 (K): CB 32.977 32.977 31.710 1.267 RESID 294 (K): H 8.196 8.196 8.529 -0.333 RESID 295 (G): N 105.521 105.521 105.817 -0.296 RESID 295 (G): CA 44.915 44.915 44.671 0.244 RESID 295 (G): H 7.477 7.477 7.712 -0.235 RESID 296 (V): N 124.484 124.484 119.051 5.433 RESID 296 (V): HA 3.688 3.688 3.951 -0.263 RESID 296 (V): CA 64.080 64.080 61.932 2.148 RESID 296 (V): CB 32.188 32.188 32.237 -0.049 RESID 296 (V): H 7.086 7.086 7.122 -0.036 RESID 297 (K): N 130.868 130.868 125.519 5.349 RESID 297 (K): HA 3.925 3.925 4.176 -0.251 RESID 297 (K): CA 58.613 58.613 58.325 0.288 RESID 297 (K): CB 32.168 32.168 32.517 -0.349 RESID 297 (K): H 8.373 8.373 8.684 -0.311 RESID 298 (N): N 117.231 117.231 116.508 0.723 RESID 298 (N): HA 4.310 4.310 4.906 -0.596 RESID 298 (N): CA 55.135 55.135 52.552 2.583 RESID 298 (N): CB 36.738 36.738 39.051 -2.313 RESID 298 (N): H 8.862 8.862 8.267 0.595 RESID 299 (M): N 122.013 122.013 122.891 -0.878 RESID 299 (M): HA 4.637 4.637 4.541 0.096 RESID 299 (M): CA 56.056 56.056 53.176 2.880 RESID 299 (M): CB 32.369 32.369 30.381 1.988 RESID 299 (M): H 7.892 7.892 7.988 -0.096 RESID 300 (G): N 115.564 115.564 110.260 5.304 RESID 300 (G): H 8.060 8.060 8.139 -0.078 RESID 301 (K): HA 4.080 4.080 3.938 0.142 RESID 301 (K): CA 60.049 60.049 59.362 0.687 RESID 301 (K): CB 32.865 32.865 32.213 0.652 RESID 302 (K): N 117.891 117.891 117.923 -0.032 RESID 302 (K): HA 4.229 4.229 4.128 0.101 RESID 302 (K): CA 59.946 59.946 59.111 0.835 RESID 302 (K): CB 32.163 32.163 31.798 0.365 RESID 302 (K): H 8.411 8.411 8.454 -0.043 RESID 303 (S): N 118.292 118.292 117.241 1.051 RESID 303 (S): HA 4.470 4.470 4.200 0.270 RESID 303 (S): CA 58.676 58.676 61.200 -2.524 RESID 303 (S): CB 64.022 64.022 63.156 0.866 RESID 303 (S): H 7.862 7.862 7.651 0.211 RESID 304 (Y): N 124.601 124.601 122.469 2.132 RESID 304 (Y): HA 3.993 3.993 4.198 -0.205 RESID 304 (Y): CA 62.840 62.840 61.781 1.059 RESID 304 (Y): CB 38.111 38.111 38.674 -0.563 RESID 304 (Y): H 8.317 8.317 8.288 0.029 RESID 305 (D): N 119.911 119.911 119.079 0.832 RESID 305 (D): HA 4.208 4.208 4.262 -0.054 RESID 305 (D): CA 57.475 57.475 58.240 -0.765 RESID 305 (D): CB 40.059 40.059 40.839 -0.780 RESID 305 (D): H 8.735 8.735 8.454 0.281 RESID 306 (E): N 121.824 121.824 118.899 2.925 RESID 306 (E): HA 4.087 4.087 4.047 0.040 RESID 306 (E): CA 59.651 59.651 58.950 0.701 RESID 306 (E): CB 29.867 29.867 29.374 0.493 RESID 306 (E): H 7.685 7.685 7.876 -0.191 RESID 307 (I): N 121.131 121.131 122.459 -1.328 RESID 307 (I): HA 3.573 3.573 3.574 -0.001 RESID 307 (I): CA 64.250 64.250 65.159 -0.909 RESID 307 (I): CB 38.330 38.330 37.808 0.522 RESID 307 (I): H 7.913 7.913 8.007 -0.094 RESID 308 (A): N 123.780 123.780 120.449 3.331 RESID 308 (A): HA 4.275 4.275 3.741 0.534 RESID 308 (A): CA 55.502 55.502 55.168 0.334 RESID 308 (A): CB 17.311 17.311 17.954 -0.643 RESID 308 (A): H 8.841 8.841 8.190 0.651 RESID 309 (E): N 120.518 120.518 119.071 1.447 RESID 309 (E): HA 4.051 4.051 4.046 0.005 RESID 309 (E): CA 59.445 59.445 59.432 0.013 RESID 309 (E): CB 29.561 29.561 29.666 -0.105 RESID 309 (E): H 8.063 8.063 8.208 -0.145 RESID 310 (K): N 120.455 120.455 118.876 1.579 RESID 310 (K): HA 4.171 4.171 4.144 0.027 RESID 310 (K): CA 58.771 58.771 57.357 1.414 RESID 310 (K): CB 32.029 32.029 32.188 -0.159 RESID 310 (K): H 7.838 7.838 7.766 0.072 RESID 311 (L): N 120.772 120.772 121.117 -0.345 RESID 311 (L): HA 3.955 3.955 3.988 -0.033 RESID 311 (L): CA 58.484 58.484 57.818 0.666 RESID 311 (L): CB 39.768 39.768 41.181 -1.413 RESID 311 (L): H 8.711 8.711 8.296 0.415 RESID 312 (N): N 118.930 118.930 118.188 0.742 RESID 312 (N): HA 4.061 4.061 4.442 -0.381 RESID 312 (N): CA 57.788 57.788 56.019 1.769 RESID 312 (N): CB 39.052 39.052 38.272 0.780 RESID 312 (N): H 7.885 7.885 8.267 -0.382 RESID 313 (D): N 122.333 122.333 119.784 2.549 RESID 313 (D): HA 4.357 4.357 4.518 -0.161 RESID 313 (D): CA 57.478 57.478 56.243 1.235 RESID 313 (D): CB 40.747 40.747 40.392 0.355 RESID 313 (D): H 8.239 8.239 7.988 0.251 RESID 314 (L): N 119.010 119.010 117.016 1.994 RESID 314 (L): HA 4.259 4.259 4.216 0.043 RESID 314 (L): CA 55.795 55.795 55.996 -0.201 RESID 314 (L): CB 43.881 43.881 42.920 0.961 RESID 314 (L): H 7.614 7.614 7.544 0.070 RESID 315 (G): N 104.954 104.954 103.707 1.247 RESID 315 (G): CA 44.069 44.069 44.552 -0.483 RESID 315 (G): H 7.692 7.692 7.911 -0.219 RESID 316 (Y): N 119.450 119.450 122.661 -3.211 RESID 316 (Y): HA 4.719 4.719 4.979 -0.260 RESID 316 (Y): CA 55.137 55.137 54.480 0.657 RESID 316 (Y): CB 40.190 40.190 40.598 -0.408 RESID 316 (Y): H 7.928 7.928 7.580 0.348 RESID 317 (P): HA 4.320 4.320 4.268 0.052 RESID 317 (P): CA 62.821 62.821 62.489 0.332 RESID 317 (P): CB 31.673 31.673 32.535 -0.862 RESID 318 (V): N 123.901 123.901 125.198 -1.297 RESID 318 (V): HA 3.827 3.827 3.126 0.701 RESID 318 (V): CA 64.988 64.988 63.884 1.104 RESID 318 (V): CB 31.780 31.780 32.263 -0.483 RESID 318 (V): H 9.153 9.153 8.169 0.984 RESID 319 (G): N 115.851 115.851 115.530 0.321 RESID 319 (G): CA 45.032 45.032 45.123 -0.091 RESID 319 (G): H 9.247 9.247 8.349 0.898 RESID 320 (T): N 119.753 119.753 115.767 3.986 RESID 320 (T): HA 4.166 4.166 4.499 -0.333 RESID 320 (T): CA 64.537 64.537 62.719 1.818 RESID 320 (T): CB 69.713 69.713 69.379 0.334 RESID 320 (T): H 8.026 8.026 7.785 0.241 RESID 321 (E): N 129.217 129.217 126.314 2.903 RESID 321 (E): HA 4.462 4.462 4.623 -0.161 RESID 321 (E): CA 55.825 55.825 55.665 0.160 RESID 321 (E): CB 30.777 30.777 29.922 0.856 RESID 321 (E): H 8.775 8.775 8.782 -0.007 RESID 322 (L): N 127.196 127.196 117.719 9.477 RESID 322 (L): HA 4.585 4.585 4.206 0.379 RESID 322 (L): CA 54.328 54.328 56.915 -2.587 RESID 322 (L): CB 43.890 43.890 41.764 2.126 RESID 322 (L): H 8.497 8.497 8.086 0.411 RESID 323 (S): N 121.633 121.633 112.809 8.824 RESID 323 (S): HA 4.738 4.738 4.622 0.116 RESID 323 (S): CA 56.957 56.957 56.949 0.008 RESID 323 (S): CB 62.654 62.654 63.693 -1.038 RESID 323 (S): H 9.063 9.063 7.880 1.183 RESID 324 (P): HA 4.207 4.207 4.593 -0.386 RESID 324 (P): CA 66.415 66.415 63.017 3.398 RESID 324 (P): CB 31.582 31.582 30.974 0.608 RESID 325 (E): N 118.015 118.015 120.407 -2.392 RESID 325 (E): HA 4.104 4.104 4.023 0.081 RESID 325 (E): CA 60.257 60.257 58.612 1.645 RESID 325 (E): CB 29.004 29.004 28.782 0.222 RESID 325 (E): H 8.816 8.816 7.875 0.941 RESID 326 (Q): N 122.150 122.150 117.286 4.864 RESID 326 (Q): HA 4.087 4.087 4.103 -0.016 RESID 326 (Q): CA 58.867 58.867 57.286 1.581 RESID 326 (Q): CB 29.481 29.481 28.003 1.478 RESID 326 (Q): H 7.906 7.906 8.191 -0.285 RESID 327 (R): N 121.206 121.206 120.953 0.253 RESID 327 (R): HA 3.748 3.748 3.792 -0.044 RESID 327 (R): CA 60.546 60.546 60.694 -0.148 RESID 327 (R): CB 30.358 30.358 30.164 0.194 RESID 327 (R): H 8.752 8.752 8.450 0.302 RESID 328 (E): N 119.292 119.292 118.098 1.194 RESID 328 (E): HA 4.045 4.045 4.025 0.020 RESID 328 (E): CA 59.383 59.383 59.683 -0.300 RESID 328 (E): CB 29.376 29.376 29.029 0.346 RESID 328 (E): H 8.134 8.134 8.439 -0.305 RESID 329 (S): N 114.822 114.822 116.416 -1.594 RESID 329 (S): HA 4.153 4.153 4.152 0.001 RESID 329 (S): CA 61.575 61.575 60.977 0.598 RESID 329 (S): CB 62.999 62.999 63.258 -0.259 RESID 329 (S): H 8.019 8.019 7.903 0.116 RESID 330 (L): N 124.262 124.262 123.523 0.739 RESID 330 (L): HA 4.088 4.088 4.012 0.076 RESID 330 (L): CA 58.055 58.055 57.770 0.285 RESID 330 (L): CB 41.531 41.531 41.794 -0.263 RESID 330 (L): H 8.065 8.065 8.532 -0.467 RESID 331 (K): N 119.787 119.787 119.426 0.361 RESID 331 (K): HA 3.777 3.777 3.915 -0.138 RESID 331 (K): CA 60.542 60.542 59.590 0.952 RESID 331 (K): CB 32.460 32.460 32.004 0.456 RESID 331 (K): H 8.301 8.301 8.304 -0.003 RESID 332 (K): N 118.371 118.371 117.587 0.784 RESID 332 (K): HA 4.051 4.051 4.069 -0.018 RESID 332 (K): CA 59.287 59.287 58.590 0.697 RESID 332 (K): CB 32.330 32.330 31.911 0.419 RESID 332 (K): H 7.949 7.949 7.630 0.319 RESID 333 (R): N 121.162 121.162 120.054 1.108 RESID 333 (R): HA 3.996 3.996 4.102 -0.106 RESID 333 (R): CA 59.384 59.384 57.996 1.388 RESID 333 (R): CB 30.267 30.267 29.624 0.643 RESID 333 (R): H 7.861 7.861 7.721 0.140 RESID 334 (L): N 119.003 119.003 119.796 -0.793 RESID 334 (L): HA 3.809 3.809 4.027 -0.218 RESID 334 (L): CA 57.483 57.483 58.103 -0.620 RESID 334 (L): CB 40.927 40.927 41.830 -0.903 RESID 334 (L): H 8.147 8.147 8.474 -0.327 RESID 335 (E): N 120.234 120.234 116.412 3.822 RESID 335 (E): HA 4.012 4.012 4.082 -0.070 RESID 335 (E): CA 59.212 59.212 58.465 0.747 RESID 335 (E): CB 29.659 29.659 28.821 0.838 RESID 335 (E): H 7.987 7.987 8.199 -0.212 RESID 336 (K): N 118.859 118.859 117.580 1.279 RESID 336 (K): HA 4.222 4.222 4.395 -0.173 RESID 336 (K): CA 57.780 57.780 55.255 2.525 RESID 336 (K): CB 32.314 32.314 32.147 0.167 RESID 336 (K): H 7.516 7.516 7.584 -0.068 RESID 337 (L): N 120.668 120.668 120.175 0.493 RESID 337 (L): HA 4.112 4.112 4.009 0.103 RESID 337 (L): CA 56.784 56.784 57.088 -0.304 RESID 337 (L): CB 41.913 41.913 42.038 -0.125 RESID 337 (L): H 7.502 7.502 7.660 -0.158 RESID 338 (E): N 118.940 118.940 115.705 3.235 RESID 338 (E): HA 4.324 4.324 4.565 -0.241 RESID 338 (E): CA 56.672 56.672 54.981 1.691 RESID 338 (E): CB 30.780 30.780 31.372 -0.592 RESID 338 (E): H 7.670 7.670 7.874 -0.204 RESID 339 (D): N 122.178 122.178 125.214 -3.036 RESID 339 (D): HA 4.626 4.626 4.375 0.251 RESID 339 (D): CA 54.801 54.801 55.449 -0.648 RESID 339 (D): CB 41.251 41.251 40.543 0.708 RESID 339 (D): H 8.042 8.042 8.876 -0.834 RESID 340 (K): N 122.889 122.889 119.581 3.308 RESID 340 (K): HA 4.371 4.371 4.213 0.158 RESID 340 (K): CA 56.560 56.560 56.736 -0.176 RESID 340 (K): CB 32.807 32.807 32.395 0.411 RESID 340 (K): H 8.309 8.309 7.852 0.457 RESID 341 (G): N 110.423 110.423 108.499 1.924 RESID 341 (G): CA 45.586 45.586 44.578 1.008 RESID 341 (G): H 8.452 8.452 7.675 0.777 RESID 342 (G): N 109.655 109.655 106.148 3.507 RESID 342 (G): CA 45.463 45.463 45.210 0.253 RESID 342 (G): H 8.305 8.305 8.233 0.072 RESID 343 (N): N 119.720 119.720 117.809 1.911 RESID 343 (N): CA 53.210 53.210 53.975 -0.765 RESID 343 (N): CB 39.578 39.578 38.923 0.654 RESID 343 (N): H 8.364 8.364 8.469 -0.105 N HA C CA CB H RESID 233 (V): 0.695 -0.930 ----- 1.140 -1.471 -1.220 RESID 234 (F): 1.352 -0.282 ----- 1.008 -0.985 0.583 RESID 235 (G): 1.817 ----- ----- -0.005 ----- -0.236 RESID 236 (E): 1.697 -0.132 ----- 0.373 1.149 -0.475 RESID 237 (R): 2.493 ----- ----- ----- ----- 0.551 RESID 238 (P): ----- ----- ----- 0.739 -0.170 ----- RESID 239 (I): 1.261 0.020 ----- 0.173 2.111 -0.210 RESID 240 (A): 1.175 ----- ----- 0.449 -3.071 0.212 RESID 241 (N): 2.853 ----- ----- 0.202 -2.215 -1.187 RESID 242 (T): -1.239 0.069 ----- 0.530 -0.173 -0.206 RESID 243 (E): 0.740 0.340 ----- -0.366 0.802 -0.227 RESID 244 (Y): -3.286 -0.018 ----- -1.736 0.707 -0.298 RESID 245 (S): 4.860 0.023 ----- -0.056 0.522 0.225 RESID 246 (G): 2.845 ----- ----- 0.530 ----- 0.263 RESID 247 (D): 1.610 -0.093 ----- 1.845 -2.659 -0.343 RESID 248 (Y): 1.097 0.119 ----- -1.272 -0.064 -0.130 RESID 249 (A): 7.680 -0.082 ----- 1.042 -2.248 -1.012 RESID 250 (Q): 2.835 0.313 ----- -1.116 1.257 -0.888 RESID 251 (R): 4.875 0.289 ----- ----- ----- -0.318 RESID 252 (D): ----- 0.161 ----- -2.288 1.452 ----- RESID 253 (D): 2.443 0.042 ----- -0.724 0.198 0.610 RESID 254 (A): 2.116 0.044 ----- -0.813 0.486 0.593 RESID 255 (K): 1.454 0.124 ----- -0.428 0.832 0.322 RESID 256 (D): 0.680 0.012 ----- 0.032 ----- 0.044 RESID 257 (L): 0.782 -0.112 ----- -0.254 0.007 0.631 RESID 258 (S): -1.003 0.102 ----- -1.032 0.684 0.041 RESID 259 (A): -2.829 0.000 ----- -0.084 -0.256 -0.509 RESID 260 (K): -0.557 0.291 ----- -1.530 0.388 0.182 RESID 261 (I): -3.857 0.052 ----- 0.200 0.411 0.206 RESID 262 (E): 4.289 0.182 ----- 1.103 0.693 0.670 RESID 263 (S): 1.062 0.043 ----- 0.265 0.891 0.158 RESID 264 (M): 2.239 -0.235 ----- ----- ----- 0.216 RESID 265 (N): -0.720 0.037 ----- 0.488 0.550 0.182 RESID 266 (L): 1.351 0.060 ----- -0.367 1.110 0.761 RESID 267 (S): 5.165 -0.152 ----- 1.201 -1.251 1.688 RESID 268 (A): -4.123 -0.016 ----- 1.611 -0.980 -0.244 RESID 269 (R): -1.748 0.056 ----- 0.611 -0.047 0.396 RESID 270 (C): 2.460 -0.060 ----- -0.348 -0.585 -0.137 RESID 271 (F): -1.075 -0.384 ----- 1.284 0.086 1.177 RESID 272 (N): -1.664 -0.213 ----- -0.323 -0.086 0.082 RESID 273 (C): -2.650 0.197 ----- -1.001 -1.265 -0.472 RESID 274 (L): -0.938 0.168 ----- -0.966 0.276 -0.684 RESID 275 (D): 3.738 -0.022 ----- 0.194 2.491 0.549 RESID 276 (K): -1.715 -0.076 ----- 0.469 -0.281 0.545 RESID 277 (I): -1.223 0.361 ----- -0.919 -0.534 -0.556 RESID 278 (G): 2.100 ----- ----- 1.139 ----- 0.163 RESID 279 (I): -0.522 0.017 ----- -1.663 -0.717 -0.444 RESID 280 (K): 2.930 0.045 ----- 1.117 -5.065 0.452 RESID 281 (Y): 3.890 0.306 ----- -0.063 1.497 0.700 RESID 282 (V): 1.682 -0.342 ----- 0.365 0.660 0.122 RESID 283 (G): -3.664 ----- ----- 0.449 ----- 0.172 RESID 284 (E): -4.287 -0.231 ----- 1.059 1.586 0.116 RESID 285 (L): -4.145 0.151 ----- -0.741 0.495 -0.385 RESID 286 (V): -0.274 0.057 ----- -2.704 -0.251 -1.386 RESID 287 (L): -2.099 -0.152 ----- 0.290 1.589 -1.273 RESID 288 (M): 0.162 0.095 ----- 1.766 3.738 -0.406 RESID 289 (S): 0.218 0.217 ----- -1.466 1.127 0.693 RESID 290 (E): -0.692 -0.045 ----- 0.169 0.208 0.276 RESID 291 (E): -0.182 -0.219 ----- 0.408 0.591 -0.188 RESID 292 (E): 2.246 -0.232 ----- 0.899 0.683 -0.059 RESID 293 (L): 0.452 0.025 ----- 0.573 0.391 -0.099 RESID 294 (K): 0.296 -0.153 ----- 1.825 1.267 -0.333 RESID 295 (G): -0.296 ----- ----- 0.244 ----- -0.235 RESID 296 (V): 5.433 -0.263 ----- 2.148 -0.049 -0.036 RESID 297 (K): 5.349 -0.251 ----- 0.288 -0.349 -0.311 RESID 298 (N): 0.723 -0.596 ----- 2.583 -2.313 0.595 RESID 299 (M): -0.878 0.096 ----- 2.880 1.988 -0.096 RESID 300 (G): 5.304 ----- ----- ----- ----- -0.078 RESID 301 (K): ----- 0.142 ----- 0.687 0.652 ----- RESID 302 (K): -0.032 0.101 ----- 0.835 0.365 -0.043 RESID 303 (S): 1.051 0.270 ----- -2.524 0.866 0.211 RESID 304 (Y): 2.132 -0.205 ----- 1.059 -0.563 0.029 RESID 305 (D): 0.832 -0.054 ----- -0.765 -0.780 0.281 RESID 306 (E): 2.925 0.040 ----- 0.701 0.493 -0.191 RESID 307 (I): -1.328 -0.001 ----- -0.909 0.522 -0.094 RESID 308 (A): 3.331 0.534 ----- 0.334 -0.643 0.651 RESID 309 (E): 1.447 0.005 ----- 0.013 -0.105 -0.145 RESID 310 (K): 1.579 0.027 ----- 1.414 -0.159 0.072 RESID 311 (L): -0.345 -0.033 ----- 0.666 -1.413 0.415 RESID 312 (N): 0.742 -0.381 ----- 1.769 0.780 -0.382 RESID 313 (D): 2.549 -0.161 ----- 1.235 0.355 0.251 RESID 314 (L): 1.994 0.043 ----- -0.201 0.961 0.070 RESID 315 (G): 1.247 ----- ----- -0.483 ----- -0.219 RESID 316 (Y): -3.211 -0.260 ----- 0.657 -0.408 0.348 RESID 317 (P): ----- 0.052 ----- 0.332 -0.862 ----- RESID 318 (V): -1.297 0.701 ----- 1.104 -0.483 0.984 RESID 319 (G): 0.321 ----- ----- -0.091 ----- 0.898 RESID 320 (T): 3.986 -0.333 ----- 1.818 0.334 0.241 RESID 321 (E): 2.903 -0.161 ----- 0.160 0.856 -0.007 RESID 322 (L): 9.477 0.379 ----- -2.587 2.126 0.411 RESID 323 (S): 8.824 0.116 ----- 0.008 -1.038 1.183 RESID 324 (P): ----- -0.386 ----- 3.398 0.608 ----- RESID 325 (E): -2.392 0.081 ----- 1.645 0.222 0.941 RESID 326 (Q): 4.864 -0.016 ----- 1.581 1.478 -0.285 RESID 327 (R): 0.253 -0.044 ----- -0.148 0.194 0.302 RESID 328 (E): 1.194 0.020 ----- -0.300 0.346 -0.305 RESID 329 (S): -1.594 0.001 ----- 0.598 -0.259 0.116 RESID 330 (L): 0.739 0.076 ----- 0.285 -0.263 -0.467 RESID 331 (K): 0.361 -0.138 ----- 0.952 0.456 -0.003 RESID 332 (K): 0.784 -0.018 ----- 0.697 0.419 0.319 RESID 333 (R): 1.108 -0.106 ----- 1.388 0.643 0.140 RESID 334 (L): -0.793 -0.218 ----- -0.620 -0.903 -0.327 RESID 335 (E): 3.822 -0.070 ----- 0.747 0.838 -0.212 RESID 336 (K): 1.279 -0.173 ----- 2.525 0.167 -0.068 RESID 337 (L): 0.493 0.103 ----- -0.304 -0.125 -0.158 RESID 338 (E): 3.235 -0.241 ----- 1.691 -0.592 -0.204 RESID 339 (D): -3.036 0.251 ----- -0.648 0.708 -0.834 RESID 340 (K): 3.308 0.158 ----- -0.176 0.411 0.457 RESID 341 (G): 1.924 ----- ----- 1.008 ----- 0.777 RESID 342 (G): 3.507 ----- ----- 0.253 ----- 0.072 RESID 343 (N): 1.911 ----- ----- -0.765 0.654 -0.105 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 107 Average Difference: -1.048 +/- 2.618 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 115 Average Difference: 0.010 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 108 Average Difference: -0.290 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 97 Average Difference: -0.131 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 107 Average Difference: -0.039 +/- 0.522 ppm