For BMRB entry 25498: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.133 0.135 RESID 261 (S): CA 58.056 58.056 57.378 0.678 RESID 261 (S): CB 64.198 64.198 65.517 -1.319 RESID 262 (E): N 122.466 122.466 117.698 4.768 RESID 262 (E): HA 5.306 5.306 4.069 1.237 RESID 262 (E): C 176.146 176.146 174.865 1.281 RESID 262 (E): CA 55.340 55.340 57.725 -2.385 RESID 262 (E): CB 33.413 33.413 29.858 3.555 RESID 262 (E): H 8.517 8.517 8.595 -0.078 RESID 263 (V): N 116.297 116.297 112.573 3.724 RESID 263 (V): HA 4.961 4.961 5.126 -0.165 RESID 263 (V): C 174.278 174.278 174.210 0.068 RESID 263 (V): CA 59.126 59.126 59.916 -0.790 RESID 263 (V): CB 33.779 33.779 35.768 -1.989 RESID 263 (V): H 9.133 9.133 8.645 0.488 RESID 264 (I): N 121.990 121.990 121.483 0.507 RESID 264 (I): HA 4.815 4.815 4.887 -0.072 RESID 264 (I): C 174.622 174.622 174.820 -0.198 RESID 264 (I): CA 58.793 58.793 59.880 -1.087 RESID 264 (I): CB 40.049 40.049 41.399 -1.350 RESID 264 (I): H 9.118 9.118 8.880 0.238 RESID 265 (V): N 128.300 128.300 121.719 6.581 RESID 265 (V): HA 5.080 5.080 5.217 -0.137 RESID 265 (V): C 173.923 173.923 175.824 -1.901 RESID 265 (V): CA 60.044 60.044 60.486 -0.442 RESID 265 (V): CB 33.882 33.882 33.904 -0.022 RESID 265 (V): H 8.946 8.946 9.276 -0.330 RESID 266 (K): N 124.310 124.310 125.727 -1.417 RESID 266 (K): HA 5.244 5.244 4.755 0.489 RESID 266 (K): C 175.941 175.941 175.280 0.661 RESID 266 (K): CA 54.595 54.595 55.928 -1.333 RESID 266 (K): CB 36.287 36.287 32.245 4.042 RESID 266 (K): H 9.313 9.313 8.560 0.753 RESID 267 (N): N 114.896 114.896 115.652 -0.756 RESID 267 (N): HA 4.374 4.374 4.695 -0.321 RESID 267 (N): C 176.057 176.057 174.079 1.978 RESID 267 (N): CA 53.649 53.649 53.588 0.061 RESID 267 (N): CB 37.770 37.770 39.134 -1.364 RESID 267 (N): H 8.292 8.292 8.215 0.077 RESID 268 (L): N 118.978 118.978 124.494 -5.516 RESID 268 (L): HA 4.108 4.108 4.337 -0.229 RESID 268 (L): CA 53.461 53.461 54.412 -0.951 RESID 268 (L): CB 42.731 42.731 41.924 0.807 RESID 268 (L): H 9.053 9.053 8.041 1.012 RESID 269 (P): HA 4.446 4.446 4.681 -0.235 RESID 269 (P): C 178.123 178.123 177.481 0.642 RESID 269 (P): CA 62.348 62.348 61.937 0.411 RESID 269 (P): CB 31.766 31.766 33.114 -1.347 RESID 270 (A): N 126.727 126.727 121.652 5.075 RESID 270 (A): HA 3.971 3.971 4.191 -0.220 RESID 270 (A): C 177.118 177.118 178.265 -1.147 RESID 270 (A): CA 54.690 54.690 54.077 0.613 RESID 270 (A): CB 18.042 18.042 18.262 -0.220 RESID 270 (A): H 8.991 8.991 8.559 0.432 RESID 271 (S): N 108.301 108.301 112.835 -4.534 RESID 271 (S): HA 4.171 4.171 4.321 -0.150 RESID 271 (S): C 175.441 175.441 174.628 0.813 RESID 271 (S): CA 58.570 58.570 59.876 -1.306 RESID 271 (S): CB 62.829 62.829 63.305 -0.476 RESID 271 (S): H 7.685 7.685 7.995 -0.310 RESID 272 (V): N 123.305 123.305 120.698 2.607 RESID 272 (V): HA 3.777 3.777 4.193 -0.416 RESID 272 (V): C 174.279 174.279 173.735 0.544 RESID 272 (V): CA 63.763 63.763 60.400 3.363 RESID 272 (V): CB 31.343 31.343 34.159 -2.816 RESID 272 (V): H 7.331 7.331 7.609 -0.278 RESID 273 (N): N 126.197 126.197 124.729 1.468 RESID 273 (N): HA 4.975 4.975 5.004 -0.029 RESID 273 (N): C 176.019 176.019 175.647 0.372 RESID 273 (N): CA 50.787 50.787 52.163 -1.376 RESID 273 (N): CB 39.270 39.270 41.380 -2.110 RESID 273 (N): H 7.378 7.378 8.260 -0.882 RESID 274 (W): N 118.287 118.287 123.827 -5.540 RESID 274 (W): HA 3.981 3.981 4.109 -0.128 RESID 274 (W): C 176.644 176.644 176.649 -0.005 RESID 274 (W): CA 61.017 61.017 61.757 -0.740 RESID 274 (W): CB 27.390 27.390 29.326 -1.936 RESID 274 (W): H 8.812 8.812 9.113 -0.301 RESID 275 (Q): N 122.205 122.205 116.603 5.602 RESID 275 (Q): HA 3.179 3.179 3.113 0.066 RESID 275 (Q): C 177.836 177.836 177.482 0.354 RESID 275 (Q): CA 59.238 59.238 57.578 1.660 RESID 275 (Q): CB 27.180 27.180 27.325 -0.145 RESID 275 (Q): H 6.826 6.826 8.179 -1.353 RESID 276 (A): N 122.157 122.157 122.841 -0.684 RESID 276 (A): HA 4.154 4.154 4.033 0.121 RESID 276 (A): C 179.907 179.907 179.085 0.822 RESID 276 (A): CA 54.336 54.336 54.248 0.088 RESID 276 (A): CB 18.551 18.551 18.580 -0.029 RESID 276 (A): H 7.716 7.716 7.558 0.158 RESID 277 (L): N 119.644 119.644 120.386 -0.742 RESID 277 (L): HA 3.930 3.930 3.837 0.093 RESID 277 (L): C 178.144 178.144 179.079 -0.935 RESID 277 (L): CA 57.713 57.713 57.662 0.051 RESID 277 (L): CB 41.636 41.636 41.877 -0.241 RESID 277 (L): H 8.380 8.380 8.244 0.136 RESID 278 (K): N 118.856 118.856 119.452 -0.596 RESID 278 (K): HA 3.649 3.649 3.869 -0.220 RESID 278 (K): C 177.396 177.396 178.079 -0.683 RESID 278 (K): CA 60.681 60.681 60.158 0.523 RESID 278 (K): CB 32.020 32.020 31.691 0.329 RESID 278 (K): H 8.093 8.093 8.083 0.010 RESID 279 (D): N 117.543 117.543 117.145 0.398 RESID 279 (D): HA 4.394 4.394 4.365 0.029 RESID 279 (D): C 178.768 178.768 178.445 0.323 RESID 279 (D): CA 57.440 57.440 57.026 0.414 RESID 279 (D): CB 40.328 40.328 40.333 -0.005 RESID 279 (D): H 7.878 7.878 7.648 0.230 RESID 280 (I): N 119.942 119.942 118.396 1.546 RESID 280 (I): HA 3.713 3.713 3.452 0.261 RESID 280 (I): C 178.626 178.626 176.424 2.202 RESID 280 (I): CA 64.997 64.997 63.689 1.308 RESID 280 (I): CB 38.933 38.933 37.360 1.573 RESID 280 (I): H 8.019 8.019 7.402 0.617 RESID 281 (F): N 117.034 117.034 114.363 2.671 RESID 281 (F): HA 4.046 4.046 4.520 -0.474 RESID 281 (F): C 177.395 177.395 177.254 0.141 RESID 281 (F): CA 61.843 61.843 58.692 3.151 RESID 281 (F): CB 39.057 39.057 40.100 -1.043 RESID 281 (F): H 7.797 7.797 7.617 0.180 RESID 282 (K): N 120.974 120.974 123.095 -2.121 RESID 282 (K): HA 5.024 5.024 4.607 0.417 RESID 282 (K): CA 57.912 57.912 58.137 -0.225 RESID 282 (K): CB 31.334 31.334 32.074 -0.740 RESID 282 (K): H 8.570 8.570 8.639 -0.069 RESID 283 (E): HA 4.251 4.251 4.184 0.067 RESID 283 (E): C 177.719 177.719 178.016 -0.297 RESID 283 (E): CA 58.107 58.107 58.606 -0.499 RESID 283 (E): CB 29.676 29.676 28.368 1.308 RESID 284 (C): N 115.390 115.390 118.253 -2.863 RESID 284 (C): HA 4.380 4.380 4.410 -0.030 RESID 284 (C): C 172.561 172.561 176.150 -3.589 RESID 284 (C): CA 59.478 59.478 59.938 -0.460 RESID 284 (C): CB 28.969 28.969 27.434 1.535 RESID 284 (C): H 8.256 8.256 7.801 0.455 RESID 285 (G): N 104.599 104.599 109.255 -4.656 RESID 285 (G): C 171.719 171.719 173.631 -1.912 RESID 285 (G): CA 44.256 44.256 45.376 -1.120 RESID 285 (G): H 7.442 7.442 8.256 -0.814 RESID 286 (N): N 115.645 115.645 117.330 -1.685 RESID 286 (N): HA 4.846 4.846 5.135 -0.289 RESID 286 (N): C 175.699 175.699 173.069 2.630 RESID 286 (N): CA 53.958 53.958 52.333 1.625 RESID 286 (N): CB 38.340 38.340 41.368 -3.028 RESID 286 (N): H 8.269 8.269 8.110 0.159 RESID 287 (V): N 127.952 127.952 117.320 10.632 RESID 287 (V): HA 3.695 3.695 4.478 -0.783 RESID 287 (V): C 175.170 175.170 174.958 0.212 RESID 287 (V): CA 62.414 62.414 61.385 1.029 RESID 287 (V): CB 33.631 33.631 34.663 -1.032 RESID 287 (V): H 8.543 8.543 8.535 0.008 RESID 288 (A): N 131.483 131.483 130.372 1.111 RESID 288 (A): HA 3.997 3.997 4.432 -0.435 RESID 288 (A): C 177.456 177.456 176.254 1.202 RESID 288 (A): CA 53.564 53.564 51.769 1.795 RESID 288 (A): CB 18.061 18.061 19.497 -1.436 RESID 288 (A): H 8.655 8.655 7.910 0.745 RESID 289 (H): N 114.051 114.051 116.732 -2.681 RESID 289 (H): HA 4.488 4.488 4.853 -0.365 RESID 289 (H): C 171.348 171.348 172.827 -1.479 RESID 289 (H): CA 55.454 55.454 56.063 -0.609 RESID 289 (H): CB 32.093 32.093 33.055 -0.962 RESID 289 (H): H 7.212 7.212 7.977 -0.765 RESID 290 (A): N 124.846 124.846 124.622 0.224 RESID 290 (A): HA 5.005 5.005 4.492 0.513 RESID 290 (A): C 174.099 174.099 174.644 -0.545 RESID 290 (A): CA 51.062 51.062 51.488 -0.426 RESID 290 (A): CB 22.636 22.636 22.683 -0.047 RESID 290 (A): H 7.907 7.907 7.524 0.383 RESID 291 (D): N 118.737 118.737 117.191 1.546 RESID 291 (D): HA 4.819 4.819 4.720 0.099 RESID 291 (D): C 173.359 173.359 173.845 -0.486 RESID 291 (D): CA 53.586 53.586 53.626 -0.040 RESID 291 (D): CB 45.457 45.457 44.782 0.675 RESID 291 (D): H 8.679 8.679 8.586 0.093 RESID 292 (V): N 120.248 120.248 115.342 4.906 RESID 292 (V): HA 4.343 4.343 4.548 -0.205 RESID 292 (V): C 175.184 175.184 174.135 1.049 RESID 292 (V): CA 61.907 61.907 60.493 1.414 RESID 292 (V): CB 35.015 35.015 35.384 -0.369 RESID 292 (V): H 7.817 7.817 8.214 -0.397 RESID 293 (E): N 129.140 129.140 122.731 6.409 RESID 293 (E): HA 4.172 4.172 4.557 -0.385 RESID 293 (E): C 174.799 174.799 175.552 -0.753 RESID 293 (E): CA 57.115 57.115 55.248 1.867 RESID 293 (E): CB 29.614 29.614 31.107 -1.493 RESID 293 (E): H 8.873 8.873 8.552 0.321 RESID 294 (L): N 126.161 126.161 126.950 -0.789 RESID 294 (L): HA 5.005 5.005 4.354 0.651 RESID 294 (L): C 177.922 177.922 176.917 1.005 RESID 294 (L): CA 52.857 52.857 54.885 -2.028 RESID 294 (L): CB 44.511 44.511 42.559 1.952 RESID 294 (L): H 8.577 8.577 8.251 0.326 RESID 295 (D): N 121.816 121.816 122.843 -1.027 RESID 295 (D): HA 4.617 4.617 4.578 0.039 RESID 295 (D): C 178.594 178.594 178.293 0.301 RESID 295 (D): CA 52.092 52.092 54.547 -2.455 RESID 295 (D): CB 40.970 40.970 42.850 -1.880 RESID 295 (D): H 8.946 8.946 8.322 0.624 RESID 296 (G): N 105.753 105.753 111.207 -5.454 RESID 296 (G): C 174.888 174.888 175.275 -0.387 RESID 296 (G): CA 46.632 46.632 46.348 0.284 RESID 296 (G): H 8.620 8.620 8.757 -0.137 RESID 297 (D): N 119.386 119.386 121.093 -1.707 RESID 297 (D): HA 4.892 4.892 4.615 0.277 RESID 297 (D): C 176.510 176.510 177.216 -0.706 RESID 297 (D): CA 53.998 53.998 54.195 -0.197 RESID 297 (D): CB 41.832 41.832 41.106 0.726 RESID 297 (D): H 8.382 8.382 8.178 0.204 RESID 298 (G): N 108.803 108.803 108.620 0.183 RESID 298 (G): C 173.448 173.448 175.189 -1.741 RESID 298 (G): CA 45.954 45.954 45.856 0.098 RESID 298 (G): H 8.296 8.296 8.270 0.026 RESID 299 (V): N 123.791 123.791 114.687 9.104 RESID 299 (V): HA 4.010 4.010 4.280 -0.270 RESID 299 (V): C 175.904 175.904 176.284 -0.380 RESID 299 (V): CA 61.718 61.718 60.719 0.999 RESID 299 (V): CB 32.150 32.150 32.528 -0.378 RESID 299 (V): H 8.371 8.371 7.652 0.719 RESID 300 (S): N 119.975 119.975 115.470 4.505 RESID 300 (S): HA 4.707 4.707 4.163 0.544 RESID 300 (S): C 177.741 177.741 174.722 3.019 RESID 300 (S): CA 58.471 58.471 59.355 -0.884 RESID 300 (S): CB 63.660 63.660 63.006 0.654 RESID 300 (S): H 8.660 8.660 8.309 0.351 RESID 301 (T): N 117.522 117.522 110.460 7.062 RESID 301 (T): HA 4.457 4.457 4.586 -0.129 RESID 301 (T): C 176.867 176.867 175.762 1.105 RESID 301 (T): CA 62.090 62.090 62.232 -0.142 RESID 301 (T): CB 70.195 70.195 70.672 -0.477 RESID 301 (T): H 8.780 8.780 8.710 0.070 RESID 302 (G): N 111.817 111.817 112.282 -0.465 RESID 302 (G): C 172.472 172.472 174.484 -2.012 RESID 302 (G): CA 45.221 45.221 45.733 -0.512 RESID 302 (G): H 9.374 9.374 8.042 1.332 RESID 303 (S): N 113.609 113.609 121.776 -8.167 RESID 303 (S): HA 5.783 5.783 4.232 1.551 RESID 303 (S): C 172.913 172.913 174.375 -1.462 RESID 303 (S): CA 56.175 56.175 59.207 -3.032 RESID 303 (S): CB 65.255 65.255 63.201 2.054 RESID 303 (S): H 7.446 7.446 8.037 -0.591 RESID 304 (G): N 110.511 110.511 113.229 -2.718 RESID 304 (G): C 172.114 172.114 171.876 0.238 RESID 304 (G): CA 45.456 45.456 45.419 0.037 RESID 304 (G): H 9.372 9.372 8.476 0.895 RESID 305 (T): N 114.043 114.043 113.287 0.756 RESID 305 (T): HA 5.370 5.370 4.896 0.474 RESID 305 (T): C 173.358 173.358 173.971 -0.613 RESID 305 (T): CA 60.382 60.382 60.181 0.201 RESID 305 (T): CB 72.058 72.058 70.676 1.382 RESID 305 (T): H 8.749 8.749 8.407 0.342 RESID 306 (V): N 121.878 121.878 124.242 -2.364 RESID 306 (V): HA 4.334 4.334 4.328 0.006 RESID 306 (V): C 173.782 173.782 174.781 -0.999 RESID 306 (V): CA 60.893 60.893 61.291 -0.398 RESID 306 (V): CB 34.654 34.654 33.671 0.983 RESID 306 (V): H 8.296 8.296 9.220 -0.924 RESID 307 (S): N 119.963 119.963 122.967 -3.004 RESID 307 (S): HA 5.085 5.085 4.838 0.247 RESID 307 (S): C 173.704 173.704 173.618 0.086 RESID 307 (S): CA 55.881 55.881 57.722 -1.841 RESID 307 (S): CB 64.821 64.821 63.320 1.501 RESID 307 (S): H 8.612 8.612 8.494 0.118 RESID 308 (F): N 122.794 122.794 125.814 -3.020 RESID 308 (F): HA 4.849 4.849 4.211 0.638 RESID 308 (F): C 175.685 175.685 177.015 -1.330 RESID 308 (F): CA 57.582 57.582 58.634 -1.052 RESID 308 (F): CB 42.226 42.226 40.718 1.508 RESID 308 (F): H 8.774 8.774 8.528 0.246 RESID 309 (Y): N 118.692 118.692 121.192 -2.500 RESID 309 (Y): HA 4.360 4.360 4.261 0.099 RESID 309 (Y): C 175.916 175.916 175.477 0.439 RESID 309 (Y): CA 61.346 61.346 60.239 1.107 RESID 309 (Y): CB 38.808 38.808 38.683 0.125 RESID 309 (Y): H 8.017 8.017 7.899 0.118 RESID 310 (D): N 119.062 119.062 115.160 3.902 RESID 310 (D): HA 5.041 5.041 4.962 0.079 RESID 310 (D): C 176.836 176.836 176.174 0.662 RESID 310 (D): CA 52.683 52.683 53.645 -0.962 RESID 310 (D): CB 44.104 44.104 42.812 1.292 RESID 310 (D): H 8.624 8.624 7.972 0.652 RESID 311 (I): N 127.591 127.591 122.785 4.806 RESID 311 (I): HA 4.000 4.000 3.792 0.208 RESID 311 (I): C 176.573 176.573 177.307 -0.734 RESID 311 (I): CA 62.739 62.739 65.210 -2.471 RESID 311 (I): CB 38.342 38.342 37.941 0.401 RESID 311 (I): H 8.715 8.715 8.584 0.131 RESID 312 (K): N 122.127 122.127 118.998 3.129 RESID 312 (K): HA 4.099 4.099 4.016 0.083 RESID 312 (K): C 179.385 179.385 177.884 1.501 RESID 312 (K): CA 59.436 59.436 58.885 0.551 RESID 312 (K): CB 31.522 31.522 31.464 0.058 RESID 312 (K): H 8.771 8.771 8.335 0.436 RESID 313 (D): N 120.462 120.462 118.567 1.895 RESID 313 (D): HA 4.318 4.318 4.886 -0.568 RESID 313 (D): C 176.665 176.665 177.656 -0.991 RESID 313 (D): CA 56.269 56.269 54.913 1.356 RESID 313 (D): CB 40.393 40.393 42.407 -2.014 RESID 313 (D): H 7.497 7.497 7.782 -0.285 RESID 314 (L): N 120.966 120.966 122.700 -1.734 RESID 314 (L): HA 3.323 3.323 2.603 0.720 RESID 314 (L): C 178.254 178.254 177.757 0.497 RESID 314 (L): CA 58.940 58.940 58.328 0.612 RESID 314 (L): CB 40.961 40.961 41.745 -0.784 RESID 314 (L): H 6.796 6.796 8.070 -1.274 RESID 315 (H): N 116.437 116.437 115.804 0.633 RESID 315 (H): HA 4.218 4.218 4.195 0.023 RESID 315 (H): C 178.165 178.165 178.013 0.152 RESID 315 (H): CA 59.444 59.444 59.717 -0.273 RESID 315 (H): CB 29.267 29.267 29.698 -0.431 RESID 315 (H): H 7.763 7.763 7.803 -0.040 RESID 316 (R): N 119.648 119.648 118.961 0.687 RESID 316 (R): HA 4.077 4.077 4.077 -0.000 RESID 316 (R): C 178.106 178.106 178.271 -0.165 RESID 316 (R): CA 59.167 59.167 59.379 -0.212 RESID 316 (R): CB 30.209 30.209 30.198 0.011 RESID 316 (R): H 7.535 7.535 8.124 -0.589 RESID 317 (A): N 122.271 122.271 122.845 -0.574 RESID 317 (A): HA 4.664 4.664 4.199 0.465 RESID 317 (A): C 179.631 179.631 179.230 0.401 RESID 317 (A): CA 55.333 55.333 55.075 0.258 RESID 317 (A): CB 19.326 19.326 18.961 0.365 RESID 317 (A): H 8.093 8.093 8.449 -0.356 RESID 318 (I): N 117.899 117.899 118.322 -0.423 RESID 318 (I): HA 3.546 3.546 3.769 -0.223 RESID 318 (I): C 177.860 177.860 177.966 -0.106 RESID 318 (I): CA 65.722 65.722 64.700 1.022 RESID 318 (I): CB 38.656 38.656 37.436 1.220 RESID 318 (I): H 7.856 7.856 8.628 -0.772 RESID 319 (E): N 117.559 117.559 115.473 2.086 RESID 319 (E): HA 3.981 3.981 4.140 -0.159 RESID 319 (E): C 178.569 178.569 177.097 1.472 RESID 319 (E): CA 59.117 59.117 57.885 1.232 RESID 319 (E): CB 29.743 29.743 29.480 0.263 RESID 319 (E): H 7.751 7.751 8.041 -0.290 RESID 320 (K): N 115.932 115.932 118.754 -2.822 RESID 320 (K): HA 3.954 3.954 4.049 -0.095 RESID 320 (K): C 178.029 178.029 177.560 0.469 RESID 320 (K): CA 58.287 58.287 57.619 0.668 RESID 320 (K): CB 33.204 33.204 32.494 0.710 RESID 320 (K): H 8.138 8.138 7.389 0.749 RESID 321 (Y): N 111.650 111.650 113.896 -2.246 RESID 321 (Y): HA 4.641 4.641 4.623 0.018 RESID 321 (Y): C 176.952 176.952 175.291 1.661 RESID 321 (Y): CA 60.163 60.163 58.396 1.767 RESID 321 (Y): CB 39.407 39.407 39.271 0.136 RESID 321 (Y): H 8.026 8.026 8.000 0.026 RESID 322 (N): N 118.891 118.891 119.446 -0.555 RESID 322 (N): HA 4.715 4.715 4.620 0.095 RESID 322 (N): C 176.755 176.755 176.419 0.336 RESID 322 (N): CA 56.550 56.550 54.844 1.706 RESID 322 (N): CB 38.690 38.690 38.457 0.233 RESID 322 (N): H 8.280 8.280 7.551 0.729 RESID 323 (G): N 117.951 117.951 113.622 4.329 RESID 323 (G): C 173.038 173.038 173.819 -0.781 RESID 323 (G): CA 45.729 45.729 45.168 0.561 RESID 323 (G): H 8.985 8.985 9.007 -0.022 RESID 324 (Y): N 124.372 124.372 122.971 1.401 RESID 324 (Y): HA 4.426 4.426 4.849 -0.423 RESID 324 (Y): C 174.379 174.379 174.311 0.068 RESID 324 (Y): CA 58.062 58.062 57.524 0.538 RESID 324 (Y): CB 41.386 41.386 40.627 0.759 RESID 324 (Y): H 7.914 7.914 8.091 -0.177 RESID 325 (S): N 120.876 120.876 116.616 4.260 RESID 325 (S): HA 5.384 5.384 5.170 0.214 RESID 325 (S): C 173.776 173.776 173.053 0.723 RESID 325 (S): CA 56.680 56.680 56.925 -0.245 RESID 325 (S): CB 64.167 64.167 65.477 -1.310 RESID 325 (S): H 7.632 7.632 7.389 0.243 RESID 326 (I): N 124.535 124.535 124.365 0.170 RESID 326 (I): HA 4.321 4.321 4.314 0.007 RESID 326 (I): C 174.606 174.606 175.183 -0.577 RESID 326 (I): CA 59.740 59.740 61.498 -1.758 RESID 326 (I): CB 40.124 40.124 39.756 0.368 RESID 326 (I): H 8.808 8.808 8.540 0.268 RESID 327 (E): N 124.750 124.750 121.788 2.962 RESID 327 (E): HA 3.776 3.776 4.042 -0.266 RESID 327 (E): C 175.857 175.857 175.337 0.520 RESID 327 (E): CA 57.053 57.053 56.766 0.287 RESID 327 (E): CB 27.724 27.724 29.660 -1.936 RESID 327 (E): H 9.208 9.208 8.832 0.376 RESID 328 (G): N 104.063 104.063 105.564 -1.501 RESID 328 (G): C 173.704 173.704 173.000 0.704 RESID 328 (G): CA 45.264 45.264 44.971 0.293 RESID 328 (G): H 8.218 8.218 7.893 0.325 RESID 329 (N): N 122.740 122.740 117.829 4.911 RESID 329 (N): HA 4.741 4.741 4.852 -0.111 RESID 329 (N): C 173.952 173.952 174.935 -0.983 RESID 329 (N): CA 51.900 51.900 52.467 -0.567 RESID 329 (N): CB 38.606 38.606 40.219 -1.613 RESID 329 (N): H 8.177 8.177 8.252 -0.075 RESID 330 (V): N 122.449 122.449 119.769 2.680 RESID 330 (V): HA 4.182 4.182 4.017 0.165 RESID 330 (V): C 176.850 176.850 175.743 1.107 RESID 330 (V): CA 62.411 62.411 63.848 -1.437 RESID 330 (V): CB 31.616 31.616 32.447 -0.831 RESID 330 (V): H 8.486 8.486 8.265 0.221 RESID 331 (L): N 128.505 128.505 127.570 0.935 RESID 331 (L): HA 4.595 4.595 4.949 -0.354 RESID 331 (L): C 176.869 176.869 174.961 1.908 RESID 331 (L): CA 55.864 55.864 53.728 2.136 RESID 331 (L): CB 42.605 42.605 45.072 -2.467 RESID 331 (L): H 9.306 9.306 9.058 0.248 RESID 332 (D): N 123.937 123.937 122.412 1.525 RESID 332 (D): HA 5.207 5.207 5.423 -0.216 RESID 332 (D): C 175.510 175.510 174.972 0.538 RESID 332 (D): CA 52.698 52.698 53.861 -1.163 RESID 332 (D): CB 43.615 43.615 45.281 -1.666 RESID 332 (D): H 8.046 8.046 8.513 -0.467 RESID 333 (V): N 125.781 125.781 121.902 3.879 RESID 333 (V): HA 5.108 5.108 4.878 0.230 RESID 333 (V): C 173.920 173.920 175.449 -1.529 RESID 333 (V): CA 61.360 61.360 61.057 0.303 RESID 333 (V): CB 34.667 34.667 34.181 0.486 RESID 333 (V): H 8.849 8.849 9.428 -0.579 RESID 334 (K): N 123.704 123.704 127.508 -3.804 RESID 334 (K): HA 4.779 4.779 4.848 -0.069 RESID 334 (K): C 175.297 175.297 174.707 0.590 RESID 334 (K): CA 54.057 54.057 53.996 0.061 RESID 334 (K): CB 37.317 37.317 36.420 0.897 RESID 334 (K): H 8.488 8.488 9.121 -0.633 RESID 335 (S): N 115.337 115.337 114.891 0.446 RESID 335 (S): HA 4.561 4.561 4.788 -0.227 RESID 335 (S): C 175.109 175.109 174.599 0.510 RESID 335 (S): CA 58.691 58.691 56.760 1.931 RESID 335 (S): CB 63.513 63.513 66.370 -2.857 RESID 335 (S): H 8.855 8.855 8.498 0.357 RESID 336 (K): N 126.504 126.504 120.676 5.828 RESID 336 (K): HA 4.183 4.183 4.285 -0.102 RESID 336 (K): C 176.453 176.453 176.839 -0.386 RESID 336 (K): CA 57.761 57.761 57.183 0.578 RESID 336 (K): CB 33.776 33.776 32.710 1.066 RESID 336 (K): H 8.593 8.593 8.689 -0.096 RESID 337 (E): N 121.885 121.885 117.102 4.783 RESID 337 (E): HA 4.398 4.398 3.964 0.434 RESID 337 (E): C 176.505 176.505 175.011 1.494 RESID 337 (E): CA 56.377 56.377 57.023 -0.646 RESID 337 (E): CB 30.428 30.428 29.532 0.896 RESID 337 (E): H 8.559 8.559 8.056 0.503 RESID 338 (S): N 117.544 117.544 114.294 3.250 RESID 338 (S): HA 4.468 4.468 4.579 -0.111 RESID 338 (S): C 174.613 174.613 172.656 1.957 RESID 338 (S): CA 58.407 58.407 57.600 0.807 RESID 338 (S): CB 63.833 63.833 64.382 -0.549 RESID 338 (S): H 8.395 8.395 8.370 0.025 RESID 339 (V): N 121.396 121.396 121.411 -0.015 RESID 339 (V): HA 4.096 4.096 4.427 -0.331 RESID 339 (V): C 175.875 175.875 175.037 0.838 RESID 339 (V): CA 62.414 62.414 62.693 -0.279 RESID 339 (V): CB 32.530 32.530 33.488 -0.958 RESID 339 (V): H 8.101 8.101 8.589 -0.488 RESID 340 (H): N 122.057 122.057 121.529 0.528 RESID 340 (H): HA 4.697 4.697 4.784 -0.087 RESID 340 (H): CA 55.454 55.454 56.119 -0.665 RESID 340 (H): CB 29.823 29.823 29.595 0.228 RESID 340 (H): H 8.418 8.418 8.041 0.377 RESID 341 (N): HA 4.690 4.690 4.578 0.112 RESID 341 (N): CA 53.004 53.004 53.309 -0.305 RESID 341 (N): CB 38.889 38.889 38.441 0.448 RESID 341 (N): H 8.230 8.230 8.239 -0.009 RESID 342 (H): N 114.997 114.997 117.304 -2.307 RESID 342 (H): HA 4.689 4.689 4.364 0.325 RESID 342 (H): C 174.685 174.685 173.778 0.907 RESID 342 (H): CA 56.000 56.000 55.970 0.030 RESID 342 (H): CB 29.497 29.497 29.754 -0.257 RESID 342 (H): H 7.931 7.931 7.855 0.076 RESID 343 (S): N 117.719 117.719 116.194 1.525 RESID 343 (S): HA 4.713 4.713 4.500 0.213 RESID 343 (S): C 174.201 174.201 172.868 1.333 RESID 343 (S): CA 58.170 58.170 58.388 -0.218 RESID 343 (S): CB 64.034 64.034 65.162 -1.128 RESID 343 (S): H 8.453 8.453 7.005 1.448 RESID 344 (D): N 122.534 122.534 123.899 -1.365 RESID 344 (D): HA 4.620 4.620 4.735 -0.115 RESID 344 (D): C 176.646 176.646 176.238 0.408 RESID 344 (D): CA 54.865 54.865 53.764 1.101 RESID 344 (D): CB 41.186 41.186 41.676 -0.490 RESID 344 (D): H 8.493 8.493 8.803 -0.310 RESID 345 (G): N 108.984 108.984 109.081 -0.097 RESID 345 (G): C 174.009 174.009 174.381 -0.372 RESID 345 (G): CA 45.311 45.311 44.861 0.450 RESID 345 (G): H 8.333 8.333 8.072 0.261 RESID 346 (D): N 120.258 120.258 119.503 0.755 RESID 346 (D): HA 4.625 4.625 4.713 -0.088 RESID 346 (D): C 176.036 176.036 176.277 -0.241 RESID 346 (D): CA 54.404 54.404 54.699 -0.295 RESID 346 (D): CB 41.245 41.245 41.823 -0.578 RESID 346 (D): H 8.184 8.184 8.556 -0.372 RESID 347 (D): N 120.309 120.309 120.074 0.235 RESID 347 (D): HA 4.620 4.620 4.779 -0.159 RESID 347 (D): C 176.037 176.037 174.396 1.641 RESID 347 (D): CA 54.339 54.339 53.449 0.890 RESID 347 (D): CB 40.920 40.920 42.585 -1.665 RESID 347 (D): H 8.366 8.366 7.789 0.577 RESID 348 (V): N 119.000 119.000 117.059 1.941 RESID 348 (V): HA 4.131 4.131 4.592 -0.461 RESID 348 (V): C 175.657 175.657 174.276 1.381 RESID 348 (V): CA 62.011 62.011 61.736 0.275 RESID 348 (V): CB 32.924 32.924 35.145 -2.221 RESID 348 (V): H 7.953 7.953 7.831 0.122 RESID 349 (D): N 123.953 123.953 121.154 2.799 RESID 349 (D): HA 4.627 4.627 4.809 -0.182 RESID 349 (D): C 175.592 175.592 174.590 1.002 RESID 349 (D): CA 54.263 54.263 54.299 -0.036 RESID 349 (D): CB 41.188 41.188 40.508 0.680 RESID 349 (D): H 8.389 8.389 8.655 -0.266 RESID 350 (I): N 122.861 122.861 117.064 5.797 RESID 350 (I): HA 4.444 4.444 4.787 -0.343 RESID 350 (I): CA 58.382 58.382 58.530 -0.148 RESID 350 (I): CB 38.699 38.699 39.613 -0.914 RESID 350 (I): H 8.039 8.039 7.673 0.366 RESID 351 (P): HA 4.410 4.410 4.840 -0.430 RESID 351 (P): C 176.898 176.898 175.358 1.540 RESID 351 (P): CA 63.021 63.021 62.647 0.374 RESID 351 (P): CB 32.127 32.127 33.520 -1.393 RESID 352 (M): N 121.346 121.346 120.029 1.317 RESID 352 (M): HA 4.477 4.477 4.727 -0.250 RESID 352 (M): C 176.030 176.030 174.023 2.007 RESID 352 (M): CA 55.216 55.216 55.159 0.057 RESID 352 (M): CB 33.310 33.310 35.138 -1.828 RESID 352 (M): H 8.498 8.498 8.591 -0.093 RESID 353 (D): N 121.843 121.843 122.886 -1.043 RESID 353 (D): HA 4.620 4.620 4.790 -0.170 RESID 353 (D): C 175.777 175.777 174.190 1.587 RESID 353 (D): CA 54.312 54.312 54.041 0.272 RESID 353 (D): CB 41.331 41.331 42.405 -1.074 RESID 353 (D): H 8.370 8.370 8.553 -0.183 RESID 354 (D): N 121.165 121.165 120.288 0.877 RESID 354 (D): HA 4.629 4.629 4.886 -0.257 RESID 354 (D): C 176.066 176.066 175.178 0.888 RESID 354 (D): CA 53.996 53.996 54.012 -0.016 RESID 354 (D): CB 41.084 41.084 41.916 -0.832 RESID 354 (D): H 8.337 8.337 8.423 -0.086 RESID 355 (S): N 117.366 117.366 119.527 -2.161 RESID 355 (S): HA 4.696 4.696 4.744 -0.048 RESID 355 (S): CA 56.639 56.639 55.866 0.773 RESID 355 (S): CB 63.179 63.179 64.085 -0.907 RESID 355 (S): H 8.238 8.238 7.988 0.250 RESID 356 (P): HA 4.484 4.484 4.570 -0.086 RESID 356 (P): C 176.944 176.944 175.637 1.307 RESID 356 (P): CA 63.156 63.156 63.311 -0.155 RESID 356 (P): CB 32.041 32.041 32.146 -0.105 RESID 357 (V): N 120.070 120.070 121.813 -1.743 RESID 357 (V): HA 4.129 4.129 4.302 -0.173 RESID 357 (V): C 175.274 175.274 174.153 1.121 RESID 357 (V): CA 62.292 62.292 61.977 0.315 RESID 357 (V): CB 32.704 32.704 33.943 -1.239 RESID 357 (V): H 8.255 8.255 8.062 0.193 N HA C CA CB H RESID 262 (E): 4.768 1.237 1.281 -2.385 3.555 -0.078 RESID 263 (V): 3.724 -0.165 0.068 -0.790 -1.989 0.488 RESID 264 (I): 0.507 -0.072 -0.198 -1.087 -1.350 0.238 RESID 265 (V): 6.581 -0.137 -1.901 -0.442 -0.022 -0.330 RESID 266 (K): -1.417 0.489 0.661 -1.333 4.042 0.753 RESID 267 (N): -0.756 -0.321 1.978 0.061 -1.364 0.077 RESID 268 (L): -5.516 -0.229 ----- -0.951 0.807 1.012 RESID 269 (P): ----- -0.235 0.642 0.411 -1.347 ----- RESID 270 (A): 5.075 -0.220 -1.147 0.613 -0.220 0.432 RESID 271 (S): -4.534 -0.150 0.813 -1.306 -0.476 -0.310 RESID 272 (V): 2.607 -0.416 0.544 3.363 -2.816 -0.278 RESID 273 (N): 1.468 -0.029 0.372 -1.376 -2.110 -0.882 RESID 274 (W): -5.540 -0.128 -0.005 -0.740 -1.936 -0.301 RESID 275 (Q): 5.602 0.066 0.354 1.660 -0.145 -1.353 RESID 276 (A): -0.684 0.121 0.822 0.088 -0.029 0.158 RESID 277 (L): -0.742 0.093 -0.935 0.051 -0.241 0.136 RESID 278 (K): -0.596 -0.220 -0.683 0.523 0.329 0.010 RESID 279 (D): 0.398 0.029 0.323 0.414 -0.005 0.230 RESID 280 (I): 1.546 0.261 2.202 1.308 1.573 0.617 RESID 281 (F): 2.671 -0.474 0.141 3.151 -1.043 0.180 RESID 282 (K): -2.121 0.417 ----- -0.225 -0.740 -0.069 RESID 283 (E): ----- 0.067 -0.297 -0.499 1.308 ----- RESID 284 (C): -2.863 -0.030 -3.589 -0.460 1.535 0.455 RESID 285 (G): -4.656 ----- -1.912 -1.120 ----- -0.814 RESID 286 (N): -1.685 -0.289 2.630 1.625 -3.028 0.159 RESID 287 (V): 10.632 -0.783 0.212 1.029 -1.032 0.008 RESID 288 (A): 1.111 -0.435 1.202 1.795 -1.436 0.745 RESID 289 (H): -2.681 -0.365 -1.479 -0.609 -0.962 -0.765 RESID 290 (A): 0.224 0.513 -0.545 -0.426 -0.047 0.383 RESID 291 (D): 1.546 0.099 -0.486 -0.040 0.675 0.093 RESID 292 (V): 4.906 -0.205 1.049 1.414 -0.369 -0.397 RESID 293 (E): 6.409 -0.385 -0.753 1.867 -1.493 0.321 RESID 294 (L): -0.789 0.651 1.005 -2.028 1.952 0.326 RESID 295 (D): -1.027 0.039 0.301 -2.455 -1.880 0.624 RESID 296 (G): -5.454 ----- -0.387 0.284 ----- -0.137 RESID 297 (D): -1.707 0.277 -0.706 -0.197 0.726 0.204 RESID 298 (G): 0.183 ----- -1.741 0.098 ----- 0.026 RESID 299 (V): 9.104 -0.270 -0.380 0.999 -0.378 0.719 RESID 300 (S): 4.505 0.544 3.019 -0.884 0.654 0.351 RESID 301 (T): 7.062 -0.129 1.105 -0.142 -0.477 0.070 RESID 302 (G): -0.465 ----- -2.012 -0.512 ----- 1.332 RESID 303 (S): -8.167 1.551 -1.462 -3.032 2.054 -0.591 RESID 304 (G): -2.718 ----- 0.238 0.037 ----- 0.895 RESID 305 (T): 0.756 0.474 -0.613 0.201 1.382 0.342 RESID 306 (V): -2.364 0.006 -0.999 -0.398 0.983 -0.924 RESID 307 (S): -3.004 0.247 0.086 -1.841 1.501 0.118 RESID 308 (F): -3.020 0.638 -1.330 -1.052 1.508 0.246 RESID 309 (Y): -2.500 0.099 0.439 1.107 0.125 0.118 RESID 310 (D): 3.902 0.079 0.662 -0.962 1.292 0.652 RESID 311 (I): 4.806 0.208 -0.734 -2.471 0.401 0.131 RESID 312 (K): 3.129 0.083 1.501 0.551 0.058 0.436 RESID 313 (D): 1.895 -0.568 -0.991 1.356 -2.014 -0.285 RESID 314 (L): -1.734 0.720 0.497 0.612 -0.784 -1.274 RESID 315 (H): 0.633 0.023 0.152 -0.273 -0.431 -0.040 RESID 316 (R): 0.687 -0.000 -0.165 -0.212 0.011 -0.589 RESID 317 (A): -0.574 0.465 0.401 0.258 0.365 -0.356 RESID 318 (I): -0.423 -0.223 -0.106 1.022 1.220 -0.772 RESID 319 (E): 2.086 -0.159 1.472 1.232 0.263 -0.290 RESID 320 (K): -2.822 -0.095 0.469 0.668 0.710 0.749 RESID 321 (Y): -2.246 0.018 1.661 1.767 0.136 0.026 RESID 322 (N): -0.555 0.095 0.336 1.706 0.233 0.729 RESID 323 (G): 4.329 ----- -0.781 0.561 ----- -0.022 RESID 324 (Y): 1.401 -0.423 0.068 0.538 0.759 -0.177 RESID 325 (S): 4.260 0.214 0.723 -0.245 -1.310 0.243 RESID 326 (I): 0.170 0.007 -0.577 -1.758 0.368 0.268 RESID 327 (E): 2.962 -0.266 0.520 0.287 -1.936 0.376 RESID 328 (G): -1.501 ----- 0.704 0.293 ----- 0.325 RESID 329 (N): 4.911 -0.111 -0.983 -0.567 -1.613 -0.075 RESID 330 (V): 2.680 0.165 1.107 -1.437 -0.831 0.221 RESID 331 (L): 0.935 -0.354 1.908 2.136 -2.467 0.248 RESID 332 (D): 1.525 -0.216 0.538 -1.163 -1.666 -0.467 RESID 333 (V): 3.879 0.230 -1.529 0.303 0.486 -0.579 RESID 334 (K): -3.804 -0.069 0.590 0.061 0.897 -0.633 RESID 335 (S): 0.446 -0.227 0.510 1.931 -2.857 0.357 RESID 336 (K): 5.828 -0.102 -0.386 0.578 1.066 -0.096 RESID 337 (E): 4.783 0.434 1.494 -0.646 0.896 0.503 RESID 338 (S): 3.250 -0.111 1.957 0.807 -0.549 0.025 RESID 339 (V): -0.015 -0.331 0.838 -0.279 -0.958 -0.488 RESID 340 (H): 0.528 -0.087 ----- -0.665 0.228 0.377 RESID 341 (N): ----- 0.112 ----- -0.305 0.448 -0.009 RESID 342 (H): -2.307 0.325 0.907 0.030 -0.257 0.076 RESID 343 (S): 1.525 0.213 1.333 -0.218 -1.128 1.448 RESID 344 (D): -1.365 -0.115 0.408 1.101 -0.490 -0.310 RESID 345 (G): -0.097 ----- -0.372 0.450 ----- 0.261 RESID 346 (D): 0.755 -0.088 -0.241 -0.295 -0.578 -0.372 RESID 347 (D): 0.235 -0.159 1.641 0.890 -1.665 0.577 RESID 348 (V): 1.941 -0.461 1.381 0.275 -2.221 0.122 RESID 349 (D): 2.799 -0.182 1.002 -0.036 0.680 -0.266 RESID 350 (I): 5.797 -0.343 ----- -0.148 -0.914 0.366 RESID 351 (P): ----- -0.430 1.540 0.374 -1.393 ----- RESID 352 (M): 1.317 -0.250 2.007 0.057 -1.828 -0.093 RESID 353 (D): -1.043 -0.170 1.587 0.272 -1.074 -0.183 RESID 354 (D): 0.877 -0.257 0.888 -0.016 -0.832 -0.086 RESID 355 (S): -2.161 -0.048 ----- 0.773 -0.907 0.250 RESID 356 (P): ----- -0.086 1.307 -0.155 -0.105 ----- RESID 357 (V): -1.743 -0.173 1.121 0.315 -1.239 0.193 DATA CS_STAT_INFO N RMS: 3.449 ppm Count: 91 Average Difference: -0.750 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 104 Average Difference: -0.035 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 91 Average Difference: -0.268 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 97 Average Difference: -0.060 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 89 Average Difference: 0.282 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 92 Average Difference: -0.067 +/- 0.500 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.355 -0.087 RESID 261 (S): CA 58.056 58.056 58.168 -0.112 RESID 261 (S): CB 64.198 64.198 63.651 0.547 RESID 262 (E): N 122.466 122.466 115.416 7.050 RESID 262 (E): HA 5.306 5.306 4.001 1.305 RESID 262 (E): C 176.146 176.146 174.935 1.211 RESID 262 (E): CA 55.340 55.340 57.458 -2.118 RESID 262 (E): CB 33.413 33.413 29.919 3.494 RESID 262 (E): H 8.517 8.517 8.411 0.106 RESID 263 (V): N 116.297 116.297 112.286 4.011 RESID 263 (V): HA 4.961 4.961 4.950 0.011 RESID 263 (V): C 174.278 174.278 174.417 -0.139 RESID 263 (V): CA 59.126 59.126 60.083 -0.957 RESID 263 (V): CB 33.779 33.779 35.099 -1.320 RESID 263 (V): H 9.133 9.133 8.571 0.562 RESID 264 (I): N 121.990 121.990 123.388 -1.398 RESID 264 (I): HA 4.815 4.815 4.909 -0.094 RESID 264 (I): C 174.622 174.622 175.387 -0.765 RESID 264 (I): CA 58.793 58.793 59.715 -0.922 RESID 264 (I): CB 40.049 40.049 39.779 0.270 RESID 264 (I): H 9.118 9.118 8.898 0.220 RESID 265 (V): N 128.300 128.300 119.639 8.661 RESID 265 (V): HA 5.080 5.080 5.007 0.073 RESID 265 (V): C 173.923 173.923 175.320 -1.397 RESID 265 (V): CA 60.044 60.044 60.234 -0.191 RESID 265 (V): CB 33.882 33.882 35.439 -1.557 RESID 265 (V): H 8.946 8.946 9.169 -0.223 RESID 266 (K): N 124.310 124.310 125.957 -1.647 RESID 266 (K): HA 5.244 5.244 4.678 0.566 RESID 266 (K): C 175.941 175.941 175.499 0.442 RESID 266 (K): CA 54.595 54.595 56.572 -1.977 RESID 266 (K): CB 36.287 36.287 32.645 3.642 RESID 266 (K): H 9.313 9.313 8.998 0.315 RESID 267 (N): N 114.896 114.896 115.980 -1.084 RESID 267 (N): HA 4.374 4.374 4.712 -0.338 RESID 267 (N): C 176.057 176.057 174.229 1.828 RESID 267 (N): CA 53.649 53.649 53.648 0.001 RESID 267 (N): CB 37.770 37.770 39.272 -1.502 RESID 267 (N): H 8.292 8.292 8.260 0.032 RESID 268 (L): N 118.978 118.978 124.028 -5.050 RESID 268 (L): HA 4.108 4.108 4.329 -0.221 RESID 268 (L): CA 53.461 53.461 54.699 -1.238 RESID 268 (L): CB 42.731 42.731 41.772 0.959 RESID 268 (L): H 9.053 9.053 8.196 0.857 RESID 269 (P): HA 4.446 4.446 4.606 -0.160 RESID 269 (P): C 178.123 178.123 177.241 0.882 RESID 269 (P): CA 62.348 62.348 62.309 0.039 RESID 269 (P): CB 31.766 31.766 32.626 -0.860 RESID 270 (A): N 126.727 126.727 121.522 5.205 RESID 270 (A): HA 3.971 3.971 4.101 -0.130 RESID 270 (A): C 177.118 177.118 179.562 -2.444 RESID 270 (A): CA 54.690 54.690 54.886 -0.196 RESID 270 (A): CB 18.042 18.042 18.233 -0.192 RESID 270 (A): H 8.991 8.991 8.589 0.402 RESID 271 (S): N 108.301 108.301 112.318 -4.017 RESID 271 (S): HA 4.171 4.171 4.302 -0.131 RESID 271 (S): C 175.441 175.441 174.765 0.676 RESID 271 (S): CA 58.570 58.570 59.839 -1.268 RESID 271 (S): CB 62.829 62.829 63.244 -0.415 RESID 271 (S): H 7.685 7.685 8.080 -0.395 RESID 272 (V): N 123.305 123.305 121.811 1.494 RESID 272 (V): HA 3.777 3.777 4.232 -0.455 RESID 272 (V): C 174.279 174.279 173.654 0.625 RESID 272 (V): CA 63.763 63.763 59.783 3.980 RESID 272 (V): CB 31.343 31.343 32.053 -0.711 RESID 272 (V): H 7.331 7.331 7.550 -0.219 RESID 273 (N): N 126.197 126.197 121.453 4.744 RESID 273 (N): HA 4.975 4.975 4.760 0.215 RESID 273 (N): C 176.019 176.019 176.819 -0.800 RESID 273 (N): CA 50.787 50.787 53.135 -2.348 RESID 273 (N): CB 39.270 39.270 39.305 -0.035 RESID 273 (N): H 7.378 7.378 7.593 -0.215 RESID 274 (W): N 118.287 118.287 122.446 -4.159 RESID 274 (W): HA 3.981 3.981 4.149 -0.168 RESID 274 (W): C 176.644 176.644 177.149 -0.505 RESID 274 (W): CA 61.017 61.017 61.273 -0.257 RESID 274 (W): CB 27.390 27.390 28.909 -1.519 RESID 274 (W): H 8.812 8.812 8.973 -0.161 RESID 275 (Q): N 122.205 122.205 117.620 4.585 RESID 275 (Q): HA 3.179 3.179 3.056 0.123 RESID 275 (Q): C 177.836 177.836 178.039 -0.203 RESID 275 (Q): CA 59.238 59.238 58.186 1.052 RESID 275 (Q): CB 27.180 27.180 27.686 -0.506 RESID 275 (Q): H 6.826 6.826 8.102 -1.276 RESID 276 (A): N 122.157 122.157 122.860 -0.703 RESID 276 (A): HA 4.154 4.154 4.030 0.124 RESID 276 (A): C 179.907 179.907 179.332 0.575 RESID 276 (A): CA 54.336 54.336 54.532 -0.196 RESID 276 (A): CB 18.551 18.551 18.085 0.466 RESID 276 (A): H 7.716 7.716 7.556 0.160 RESID 277 (L): N 119.644 119.644 120.378 -0.734 RESID 277 (L): HA 3.930 3.930 3.840 0.090 RESID 277 (L): C 178.144 178.144 178.275 -0.131 RESID 277 (L): CA 57.713 57.713 57.841 -0.128 RESID 277 (L): CB 41.636 41.636 41.933 -0.297 RESID 277 (L): H 8.380 8.380 8.289 0.091 RESID 278 (K): N 118.856 118.856 118.232 0.624 RESID 278 (K): HA 3.649 3.649 3.947 -0.298 RESID 278 (K): C 177.396 177.396 178.805 -1.409 RESID 278 (K): CA 60.681 60.681 59.246 1.435 RESID 278 (K): CB 32.020 32.020 31.661 0.359 RESID 278 (K): H 8.093 8.093 7.895 0.198 RESID 279 (D): N 117.543 117.543 118.312 -0.769 RESID 279 (D): HA 4.394 4.394 4.407 -0.013 RESID 279 (D): C 178.768 178.768 178.298 0.470 RESID 279 (D): CA 57.440 57.440 56.746 0.694 RESID 279 (D): CB 40.328 40.328 40.586 -0.258 RESID 279 (D): H 7.878 7.878 7.591 0.287 RESID 280 (I): N 119.942 119.942 119.402 0.540 RESID 280 (I): HA 3.713 3.713 3.518 0.195 RESID 280 (I): C 178.626 178.626 177.719 0.907 RESID 280 (I): CA 64.997 64.997 64.453 0.544 RESID 280 (I): CB 38.933 38.933 37.548 1.385 RESID 280 (I): H 8.019 8.019 7.446 0.573 RESID 281 (F): N 117.034 117.034 117.430 -0.396 RESID 281 (F): HA 4.046 4.046 4.180 -0.134 RESID 281 (F): C 177.395 177.395 177.734 -0.339 RESID 281 (F): CA 61.843 61.843 60.106 1.737 RESID 281 (F): CB 39.057 39.057 38.228 0.829 RESID 281 (F): H 7.797 7.797 7.437 0.360 RESID 282 (K): N 120.974 120.974 121.241 -0.267 RESID 282 (K): HA 5.024 5.024 4.290 0.734 RESID 282 (K): CA 57.912 57.912 59.380 -1.468 RESID 282 (K): CB 31.334 31.334 32.073 -0.739 RESID 282 (K): H 8.570 8.570 7.904 0.666 RESID 283 (E): HA 4.251 4.251 4.144 0.107 RESID 283 (E): C 177.719 177.719 178.427 -0.708 RESID 283 (E): CA 58.107 58.107 58.404 -0.297 RESID 283 (E): CB 29.676 29.676 28.870 0.806 RESID 284 (C): N 115.390 115.390 116.495 -1.105 RESID 284 (C): HA 4.380 4.380 4.304 0.075 RESID 284 (C): C 172.561 172.561 176.031 -3.470 RESID 284 (C): CA 59.478 59.478 60.464 -0.986 RESID 284 (C): CB 28.969 28.969 27.773 1.196 RESID 284 (C): H 8.256 8.256 8.222 0.034 RESID 285 (G): N 104.599 104.599 108.847 -4.248 RESID 285 (G): C 171.719 171.719 173.382 -1.663 RESID 285 (G): CA 44.256 44.256 45.391 -1.135 RESID 285 (G): H 7.442 7.442 8.290 -0.848 RESID 286 (N): N 115.645 115.645 117.586 -1.941 RESID 286 (N): HA 4.846 4.846 5.136 -0.290 RESID 286 (N): C 175.699 175.699 173.361 2.338 RESID 286 (N): CA 53.958 53.958 52.586 1.372 RESID 286 (N): CB 38.340 38.340 42.260 -3.920 RESID 286 (N): H 8.269 8.269 7.937 0.332 RESID 287 (V): N 127.952 127.952 117.696 10.256 RESID 287 (V): HA 3.695 3.695 4.598 -0.903 RESID 287 (V): C 175.170 175.170 175.025 0.145 RESID 287 (V): CA 62.414 62.414 60.834 1.580 RESID 287 (V): CB 33.631 33.631 34.240 -0.609 RESID 287 (V): H 8.543 8.543 8.565 -0.022 RESID 288 (A): N 131.483 131.483 130.197 1.286 RESID 288 (A): HA 3.997 3.997 4.581 -0.584 RESID 288 (A): C 177.456 177.456 176.053 1.403 RESID 288 (A): CA 53.564 53.564 52.039 1.525 RESID 288 (A): CB 18.061 18.061 19.483 -1.422 RESID 288 (A): H 8.655 8.655 7.822 0.833 RESID 289 (H): N 114.051 114.051 117.211 -3.160 RESID 289 (H): HA 4.488 4.488 4.854 -0.366 RESID 289 (H): C 171.348 171.348 173.002 -1.654 RESID 289 (H): CA 55.454 55.454 55.759 -0.305 RESID 289 (H): CB 32.093 32.093 33.565 -1.472 RESID 289 (H): H 7.212 7.212 7.829 -0.617 RESID 290 (A): N 124.846 124.846 124.381 0.465 RESID 290 (A): HA 5.005 5.005 4.615 0.390 RESID 290 (A): C 174.099 174.099 174.743 -0.644 RESID 290 (A): CA 51.062 51.062 51.524 -0.462 RESID 290 (A): CB 22.636 22.636 22.665 -0.028 RESID 290 (A): H 7.907 7.907 7.532 0.375 RESID 291 (D): N 118.737 118.737 117.149 1.588 RESID 291 (D): HA 4.819 4.819 4.746 0.073 RESID 291 (D): C 173.359 173.359 173.984 -0.625 RESID 291 (D): CA 53.586 53.586 53.512 0.074 RESID 291 (D): CB 45.457 45.457 44.726 0.731 RESID 291 (D): H 8.679 8.679 8.568 0.111 RESID 292 (V): N 120.248 120.248 114.546 5.702 RESID 292 (V): HA 4.343 4.343 4.773 -0.430 RESID 292 (V): C 175.184 175.184 173.921 1.263 RESID 292 (V): CA 61.907 61.907 60.078 1.829 RESID 292 (V): CB 35.015 35.015 35.689 -0.674 RESID 292 (V): H 7.817 7.817 8.273 -0.456 RESID 293 (E): N 129.140 129.140 120.940 8.200 RESID 293 (E): HA 4.172 4.172 4.730 -0.558 RESID 293 (E): C 174.799 174.799 175.084 -0.285 RESID 293 (E): CA 57.115 57.115 54.688 2.426 RESID 293 (E): CB 29.614 29.614 32.464 -2.850 RESID 293 (E): H 8.873 8.873 8.163 0.710 RESID 294 (L): N 126.161 126.161 123.414 2.747 RESID 294 (L): HA 5.005 5.005 4.570 0.435 RESID 294 (L): C 177.922 177.922 176.473 1.449 RESID 294 (L): CA 52.857 52.857 53.946 -1.089 RESID 294 (L): CB 44.511 44.511 44.396 0.115 RESID 294 (L): H 8.577 8.577 8.444 0.133 RESID 295 (D): N 121.816 121.816 122.922 -1.106 RESID 295 (D): HA 4.617 4.617 4.643 -0.026 RESID 295 (D): C 178.594 178.594 177.789 0.805 RESID 295 (D): CA 52.092 52.092 54.843 -2.751 RESID 295 (D): CB 40.970 40.970 42.575 -1.605 RESID 295 (D): H 8.946 8.946 8.484 0.462 RESID 296 (G): N 105.753 105.753 108.569 -2.816 RESID 296 (G): C 174.888 174.888 175.144 -0.256 RESID 296 (G): CA 46.632 46.632 46.288 0.345 RESID 296 (G): H 8.620 8.620 8.591 0.029 RESID 297 (D): N 119.386 119.386 120.787 -1.401 RESID 297 (D): HA 4.892 4.892 4.641 0.251 RESID 297 (D): C 176.510 176.510 176.914 -0.404 RESID 297 (D): CA 53.998 53.998 53.163 0.835 RESID 297 (D): CB 41.832 41.832 41.111 0.722 RESID 297 (D): H 8.382 8.382 7.839 0.543 RESID 298 (G): N 108.803 108.803 108.804 -0.001 RESID 298 (G): C 173.448 173.448 175.241 -1.793 RESID 298 (G): CA 45.954 45.954 46.010 -0.056 RESID 298 (G): H 8.296 8.296 8.048 0.248 RESID 299 (V): N 123.791 123.791 119.264 4.527 RESID 299 (V): HA 4.010 4.010 3.970 0.040 RESID 299 (V): C 175.904 175.904 176.209 -0.305 RESID 299 (V): CA 61.718 61.718 62.712 -0.994 RESID 299 (V): CB 32.150 32.150 32.131 0.019 RESID 299 (V): H 8.371 8.371 8.043 0.328 RESID 300 (S): N 119.975 119.975 112.856 7.119 RESID 300 (S): HA 4.707 4.707 4.153 0.554 RESID 300 (S): C 177.741 177.741 173.197 4.544 RESID 300 (S): CA 58.471 58.471 59.370 -0.899 RESID 300 (S): CB 63.660 63.660 63.081 0.579 RESID 300 (S): H 8.660 8.660 8.018 0.642 RESID 301 (T): N 117.522 117.522 109.879 7.643 RESID 301 (T): HA 4.457 4.457 4.756 -0.299 RESID 301 (T): C 176.867 176.867 174.847 2.020 RESID 301 (T): CA 62.090 62.090 60.711 1.379 RESID 301 (T): CB 70.195 70.195 71.662 -1.468 RESID 301 (T): H 8.780 8.780 7.880 0.900 RESID 302 (G): N 111.817 111.817 107.921 3.896 RESID 302 (G): C 172.472 172.472 174.630 -2.158 RESID 302 (G): CA 45.221 45.221 44.429 0.792 RESID 302 (G): H 9.374 9.374 8.292 1.082 RESID 303 (S): N 113.609 113.609 118.978 -5.369 RESID 303 (S): HA 5.783 5.783 4.319 1.464 RESID 303 (S): C 172.913 172.913 174.096 -1.183 RESID 303 (S): CA 56.175 56.175 59.517 -3.342 RESID 303 (S): CB 65.255 65.255 63.336 1.919 RESID 303 (S): H 7.446 7.446 7.679 -0.233 RESID 304 (G): N 110.511 110.511 113.438 -2.927 RESID 304 (G): C 172.114 172.114 171.797 0.317 RESID 304 (G): CA 45.456 45.456 45.730 -0.274 RESID 304 (G): H 9.372 9.372 8.768 0.604 RESID 305 (T): N 114.043 114.043 113.297 0.746 RESID 305 (T): HA 5.370 5.370 5.340 0.029 RESID 305 (T): C 173.358 173.358 173.746 -0.388 RESID 305 (T): CA 60.382 60.382 59.922 0.460 RESID 305 (T): CB 72.058 72.058 71.857 0.201 RESID 305 (T): H 8.749 8.749 8.414 0.335 RESID 306 (V): N 121.878 121.878 122.677 -0.799 RESID 306 (V): HA 4.334 4.334 4.537 -0.203 RESID 306 (V): C 173.782 173.782 174.256 -0.474 RESID 306 (V): CA 60.893 60.893 61.395 -0.502 RESID 306 (V): CB 34.654 34.654 33.644 1.010 RESID 306 (V): H 8.296 8.296 9.253 -0.957 RESID 307 (S): N 119.963 119.963 121.991 -2.028 RESID 307 (S): HA 5.085 5.085 4.862 0.223 RESID 307 (S): C 173.704 173.704 173.093 0.611 RESID 307 (S): CA 55.881 55.881 56.742 -0.861 RESID 307 (S): CB 64.821 64.821 63.991 0.830 RESID 307 (S): H 8.612 8.612 8.570 0.042 RESID 308 (F): N 122.794 122.794 127.174 -4.380 RESID 308 (F): HA 4.849 4.849 4.284 0.565 RESID 308 (F): C 175.685 175.685 177.048 -1.363 RESID 308 (F): CA 57.582 57.582 58.043 -0.461 RESID 308 (F): CB 42.226 42.226 41.249 0.977 RESID 308 (F): H 8.774 8.774 8.578 0.196 RESID 309 (Y): N 118.692 118.692 120.695 -2.003 RESID 309 (Y): HA 4.360 4.360 4.248 0.112 RESID 309 (Y): C 175.916 175.916 175.435 0.481 RESID 309 (Y): CA 61.346 61.346 60.105 1.241 RESID 309 (Y): CB 38.808 38.808 38.645 0.163 RESID 309 (Y): H 8.017 8.017 8.033 -0.016 RESID 310 (D): N 119.062 119.062 114.946 4.116 RESID 310 (D): HA 5.041 5.041 4.788 0.253 RESID 310 (D): C 176.836 176.836 176.921 -0.085 RESID 310 (D): CA 52.683 52.683 53.469 -0.786 RESID 310 (D): CB 44.104 44.104 42.495 1.609 RESID 310 (D): H 8.624 8.624 7.956 0.668 RESID 311 (I): N 127.591 127.591 122.726 4.865 RESID 311 (I): HA 4.000 4.000 3.748 0.252 RESID 311 (I): C 176.573 176.573 176.709 -0.136 RESID 311 (I): CA 62.739 62.739 63.855 -1.116 RESID 311 (I): CB 38.342 38.342 37.971 0.371 RESID 311 (I): H 8.715 8.715 8.549 0.166 RESID 312 (K): N 122.127 122.127 117.542 4.585 RESID 312 (K): HA 4.099 4.099 3.812 0.287 RESID 312 (K): C 179.385 179.385 178.118 1.267 RESID 312 (K): CA 59.436 59.436 58.527 0.909 RESID 312 (K): CB 31.522 31.522 31.306 0.216 RESID 312 (K): H 8.771 8.771 8.086 0.685 RESID 313 (D): N 120.462 120.462 118.528 1.934 RESID 313 (D): HA 4.318 4.318 4.766 -0.448 RESID 313 (D): C 176.665 176.665 177.732 -1.067 RESID 313 (D): CA 56.269 56.269 55.174 1.095 RESID 313 (D): CB 40.393 40.393 41.293 -0.900 RESID 313 (D): H 7.497 7.497 7.871 -0.374 RESID 314 (L): N 120.966 120.966 120.423 0.543 RESID 314 (L): HA 3.323 3.323 3.615 -0.292 RESID 314 (L): C 178.254 178.254 178.361 -0.107 RESID 314 (L): CA 58.940 58.940 58.737 0.203 RESID 314 (L): CB 40.961 40.961 41.325 -0.364 RESID 314 (L): H 6.796 6.796 7.392 -0.596 RESID 315 (H): N 116.437 116.437 115.797 0.640 RESID 315 (H): HA 4.218 4.218 4.248 -0.030 RESID 315 (H): C 178.165 178.165 177.342 0.823 RESID 315 (H): CA 59.444 59.444 58.446 0.998 RESID 315 (H): CB 29.267 29.267 29.480 -0.213 RESID 315 (H): H 7.763 7.763 7.682 0.081 RESID 316 (R): N 119.648 119.648 118.538 1.110 RESID 316 (R): HA 4.077 4.077 4.169 -0.092 RESID 316 (R): C 178.106 178.106 177.917 0.189 RESID 316 (R): CA 59.167 59.167 58.637 0.530 RESID 316 (R): CB 30.209 30.209 29.880 0.329 RESID 316 (R): H 7.535 7.535 7.536 -0.001 RESID 317 (A): N 122.271 122.271 123.726 -1.455 RESID 317 (A): HA 4.664 4.664 4.250 0.414 RESID 317 (A): C 179.631 179.631 179.441 0.190 RESID 317 (A): CA 55.333 55.333 55.317 0.016 RESID 317 (A): CB 19.326 19.326 19.061 0.265 RESID 317 (A): H 8.093 8.093 8.702 -0.609 RESID 318 (I): N 117.899 117.899 117.413 0.486 RESID 318 (I): HA 3.546 3.546 3.988 -0.442 RESID 318 (I): C 177.860 177.860 177.444 0.416 RESID 318 (I): CA 65.722 65.722 63.515 2.207 RESID 318 (I): CB 38.656 38.656 37.037 1.619 RESID 318 (I): H 7.856 7.856 8.654 -0.798 RESID 319 (E): N 117.559 117.559 119.083 -1.524 RESID 319 (E): HA 3.981 3.981 4.167 -0.186 RESID 319 (E): C 178.569 178.569 177.887 0.682 RESID 319 (E): CA 59.117 59.117 58.441 0.676 RESID 319 (E): CB 29.743 29.743 29.933 -0.191 RESID 319 (E): H 7.751 7.751 7.601 0.150 RESID 320 (K): N 115.932 115.932 118.122 -2.190 RESID 320 (K): HA 3.954 3.954 3.957 -0.003 RESID 320 (K): C 178.029 178.029 178.244 -0.215 RESID 320 (K): CA 58.287 58.287 58.380 -0.094 RESID 320 (K): CB 33.204 33.204 32.681 0.523 RESID 320 (K): H 8.138 8.138 7.853 0.285 RESID 321 (Y): N 111.650 111.650 113.540 -1.890 RESID 321 (Y): HA 4.641 4.641 4.592 0.049 RESID 321 (Y): C 176.952 176.952 174.949 2.003 RESID 321 (Y): CA 60.163 60.163 57.251 2.912 RESID 321 (Y): CB 39.407 39.407 39.156 0.251 RESID 321 (Y): H 8.026 8.026 8.034 -0.008 RESID 322 (N): N 118.891 118.891 119.753 -0.862 RESID 322 (N): HA 4.715 4.715 4.485 0.230 RESID 322 (N): C 176.755 176.755 176.676 0.079 RESID 322 (N): CA 56.550 56.550 55.452 1.098 RESID 322 (N): CB 38.690 38.690 38.389 0.301 RESID 322 (N): H 8.280 8.280 7.727 0.553 RESID 323 (G): N 117.951 117.951 113.437 4.514 RESID 323 (G): C 173.038 173.038 173.831 -0.793 RESID 323 (G): CA 45.729 45.729 45.542 0.187 RESID 323 (G): H 8.985 8.985 8.830 0.155 RESID 324 (Y): N 124.372 124.372 122.410 1.962 RESID 324 (Y): HA 4.426 4.426 4.859 -0.433 RESID 324 (Y): C 174.379 174.379 174.090 0.289 RESID 324 (Y): CA 58.062 58.062 56.788 1.274 RESID 324 (Y): CB 41.386 41.386 40.782 0.604 RESID 324 (Y): H 7.914 7.914 7.995 -0.081 RESID 325 (S): N 120.876 120.876 117.094 3.782 RESID 325 (S): HA 5.384 5.384 5.012 0.372 RESID 325 (S): C 173.776 173.776 173.080 0.696 RESID 325 (S): CA 56.680 56.680 57.056 -0.376 RESID 325 (S): CB 64.167 64.167 65.514 -1.347 RESID 325 (S): H 7.632 7.632 7.498 0.134 RESID 326 (I): N 124.535 124.535 125.284 -0.749 RESID 326 (I): HA 4.321 4.321 4.162 0.159 RESID 326 (I): C 174.606 174.606 175.271 -0.665 RESID 326 (I): CA 59.740 59.740 61.453 -1.712 RESID 326 (I): CB 40.124 40.124 39.342 0.782 RESID 326 (I): H 8.808 8.808 8.455 0.353 RESID 327 (E): N 124.750 124.750 123.043 1.707 RESID 327 (E): HA 3.776 3.776 4.038 -0.262 RESID 327 (E): C 175.857 175.857 175.172 0.685 RESID 327 (E): CA 57.053 57.053 56.821 0.232 RESID 327 (E): CB 27.724 27.724 29.254 -1.530 RESID 327 (E): H 9.208 9.208 8.793 0.415 RESID 328 (G): N 104.063 104.063 103.459 0.604 RESID 328 (G): C 173.704 173.704 172.852 0.852 RESID 328 (G): CA 45.264 45.264 45.024 0.240 RESID 328 (G): H 8.218 8.218 7.847 0.371 RESID 329 (N): N 122.740 122.740 118.391 4.349 RESID 329 (N): HA 4.741 4.741 4.851 -0.110 RESID 329 (N): C 173.952 173.952 174.905 -0.953 RESID 329 (N): CA 51.900 51.900 52.444 -0.543 RESID 329 (N): CB 38.606 38.606 39.946 -1.340 RESID 329 (N): H 8.177 8.177 8.326 -0.149 RESID 330 (V): N 122.449 122.449 119.541 2.908 RESID 330 (V): HA 4.182 4.182 4.082 0.100 RESID 330 (V): C 176.850 176.850 175.834 1.016 RESID 330 (V): CA 62.411 62.411 63.763 -1.352 RESID 330 (V): CB 31.616 31.616 32.536 -0.920 RESID 330 (V): H 8.486 8.486 8.278 0.208 RESID 331 (L): N 128.505 128.505 126.230 2.275 RESID 331 (L): HA 4.595 4.595 4.987 -0.392 RESID 331 (L): C 176.869 176.869 174.778 2.091 RESID 331 (L): CA 55.864 55.864 53.409 2.455 RESID 331 (L): CB 42.605 42.605 45.863 -3.258 RESID 331 (L): H 9.306 9.306 8.831 0.475 RESID 332 (D): N 123.937 123.937 119.686 4.251 RESID 332 (D): HA 5.207 5.207 4.990 0.217 RESID 332 (D): C 175.510 175.510 174.624 0.886 RESID 332 (D): CA 52.698 52.698 52.670 0.028 RESID 332 (D): CB 43.615 43.615 44.512 -0.897 RESID 332 (D): H 8.046 8.046 8.613 -0.567 RESID 333 (V): N 125.781 125.781 119.261 6.520 RESID 333 (V): HA 5.108 5.108 4.895 0.213 RESID 333 (V): C 173.920 173.920 174.957 -1.037 RESID 333 (V): CA 61.360 61.360 61.282 0.078 RESID 333 (V): CB 34.667 34.667 34.551 0.116 RESID 333 (V): H 8.849 8.849 8.502 0.347 RESID 334 (K): N 123.704 123.704 128.119 -4.415 RESID 334 (K): HA 4.779 4.779 4.726 0.053 RESID 334 (K): C 175.297 175.297 174.846 0.451 RESID 334 (K): CA 54.057 54.057 55.119 -1.062 RESID 334 (K): CB 37.317 37.317 36.041 1.276 RESID 334 (K): H 8.488 8.488 8.764 -0.276 RESID 335 (S): N 115.337 115.337 119.960 -4.623 RESID 335 (S): HA 4.561 4.561 4.854 -0.293 RESID 335 (S): C 175.109 175.109 174.517 0.592 RESID 335 (S): CA 58.691 58.691 56.601 2.090 RESID 335 (S): CB 63.513 63.513 65.519 -2.006 RESID 335 (S): H 8.855 8.855 8.550 0.305 RESID 336 (K): N 126.504 126.504 122.299 4.205 RESID 336 (K): HA 4.183 4.183 4.313 -0.130 RESID 336 (K): C 176.453 176.453 175.621 0.832 RESID 336 (K): CA 57.761 57.761 56.123 1.638 RESID 336 (K): CB 33.776 33.776 31.482 2.294 RESID 336 (K): H 8.593 8.593 8.797 -0.204 RESID 337 (E): N 121.885 121.885 122.729 -0.844 RESID 337 (E): HA 4.398 4.398 4.474 -0.076 RESID 337 (E): C 176.505 176.505 174.964 1.541 RESID 337 (E): CA 56.377 56.377 56.593 -0.216 RESID 337 (E): CB 30.428 30.428 32.580 -2.152 RESID 337 (E): H 8.559 8.559 8.201 0.358 RESID 338 (S): N 117.544 117.544 119.208 -1.664 RESID 338 (S): HA 4.468 4.468 5.123 -0.655 RESID 338 (S): C 174.613 174.613 172.197 2.416 RESID 338 (S): CA 58.407 58.407 57.631 0.776 RESID 338 (S): CB 63.833 63.833 64.656 -0.823 RESID 338 (S): H 8.395 8.395 8.554 -0.159 RESID 339 (V): N 121.396 121.396 123.073 -1.677 RESID 339 (V): HA 4.096 4.096 4.572 -0.476 RESID 339 (V): C 175.875 175.875 173.867 2.008 RESID 339 (V): CA 62.414 62.414 62.562 -0.148 RESID 339 (V): CB 32.530 32.530 33.908 -1.379 RESID 339 (V): H 8.101 8.101 9.052 -0.951 RESID 340 (H): N 122.057 122.057 122.723 -0.666 RESID 340 (H): HA 4.697 4.697 5.350 -0.653 RESID 340 (H): CA 55.454 55.454 55.123 0.331 RESID 340 (H): CB 29.823 29.823 32.043 -2.220 RESID 340 (H): H 8.418 8.418 8.583 -0.165 RESID 341 (N): HA 4.690 4.690 4.829 -0.139 RESID 341 (N): CA 53.004 53.004 52.839 0.165 RESID 341 (N): CB 38.889 38.889 40.639 -1.750 RESID 341 (N): H 8.230 8.230 8.424 -0.194 RESID 342 (H): N 114.997 114.997 119.295 -4.298 RESID 342 (H): HA 4.689 4.689 4.734 -0.045 RESID 342 (H): C 174.685 174.685 175.544 -0.859 RESID 342 (H): CA 56.000 56.000 56.497 -0.497 RESID 342 (H): CB 29.497 29.497 30.754 -1.257 RESID 342 (H): H 7.931 7.931 8.659 -0.728 RESID 343 (S): N 117.719 117.719 112.466 5.253 RESID 343 (S): HA 4.713 4.713 4.335 0.379 RESID 343 (S): C 174.201 174.201 172.694 1.507 RESID 343 (S): CA 58.170 58.170 57.315 0.855 RESID 343 (S): CB 64.034 64.034 64.207 -0.173 RESID 343 (S): H 8.453 8.453 7.052 1.401 RESID 344 (D): N 122.534 122.534 123.152 -0.618 RESID 344 (D): HA 4.620 4.620 4.629 -0.009 RESID 344 (D): C 176.646 176.646 176.669 -0.023 RESID 344 (D): CA 54.865 54.865 54.280 0.585 RESID 344 (D): CB 41.186 41.186 40.808 0.378 RESID 344 (D): H 8.493 8.493 8.608 -0.115 RESID 345 (G): N 108.984 108.984 107.748 1.236 RESID 345 (G): C 174.009 174.009 172.900 1.109 RESID 345 (G): CA 45.311 45.311 44.677 0.634 RESID 345 (G): H 8.333 8.333 7.472 0.861 RESID 346 (D): N 120.258 120.258 119.875 0.383 RESID 346 (D): HA 4.625 4.625 4.785 -0.160 RESID 346 (D): C 176.036 176.036 174.218 1.818 RESID 346 (D): CA 54.404 54.404 54.040 0.364 RESID 346 (D): CB 41.245 41.245 42.129 -0.884 RESID 346 (D): H 8.184 8.184 8.108 0.076 RESID 347 (D): N 120.309 120.309 122.844 -2.535 RESID 347 (D): HA 4.620 4.620 5.229 -0.609 RESID 347 (D): C 176.037 176.037 174.053 1.984 RESID 347 (D): CA 54.339 54.339 53.532 0.807 RESID 347 (D): CB 40.920 40.920 43.173 -2.253 RESID 347 (D): H 8.366 8.366 8.578 -0.212 RESID 348 (V): N 119.000 119.000 121.853 -2.853 RESID 348 (V): HA 4.131 4.131 4.432 -0.301 RESID 348 (V): C 175.657 175.657 173.642 2.015 RESID 348 (V): CA 62.011 62.011 62.278 -0.267 RESID 348 (V): CB 32.924 32.924 34.621 -1.697 RESID 348 (V): H 7.953 7.953 8.429 -0.476 RESID 349 (D): N 123.953 123.953 127.004 -3.051 RESID 349 (D): HA 4.627 4.627 4.894 -0.267 RESID 349 (D): C 175.592 175.592 174.419 1.173 RESID 349 (D): CA 54.263 54.263 54.214 0.049 RESID 349 (D): CB 41.188 41.188 41.398 -0.209 RESID 349 (D): H 8.389 8.389 8.515 -0.126 RESID 350 (I): N 122.861 122.861 118.922 3.939 RESID 350 (I): HA 4.444 4.444 4.746 -0.302 RESID 350 (I): CA 58.382 58.382 59.513 -1.131 RESID 350 (I): CB 38.699 38.699 39.001 -0.302 RESID 350 (I): H 8.039 8.039 7.953 0.086 RESID 351 (P): HA 4.410 4.410 4.939 -0.529 RESID 351 (P): C 176.898 176.898 175.510 1.388 RESID 351 (P): CA 63.021 63.021 62.545 0.476 RESID 351 (P): CB 32.127 32.127 33.773 -1.646 RESID 352 (M): N 121.346 121.346 120.440 0.906 RESID 352 (M): HA 4.477 4.477 4.719 -0.242 RESID 352 (M): C 176.030 176.030 173.775 2.255 RESID 352 (M): CA 55.216 55.216 55.293 -0.077 RESID 352 (M): CB 33.310 33.310 34.941 -1.631 RESID 352 (M): H 8.498 8.498 8.620 -0.122 RESID 353 (D): N 121.843 121.843 125.405 -3.562 RESID 353 (D): HA 4.620 4.620 4.961 -0.341 RESID 353 (D): C 175.777 175.777 174.092 1.685 RESID 353 (D): CA 54.312 54.312 54.343 -0.031 RESID 353 (D): CB 41.331 41.331 42.990 -1.659 RESID 353 (D): H 8.370 8.370 8.573 -0.203 RESID 354 (D): N 121.165 121.165 121.572 -0.407 RESID 354 (D): HA 4.629 4.629 4.935 -0.306 RESID 354 (D): C 176.066 176.066 175.485 0.581 RESID 354 (D): CA 53.996 53.996 53.951 0.045 RESID 354 (D): CB 41.084 41.084 42.706 -1.622 RESID 354 (D): H 8.337 8.337 8.351 -0.014 RESID 355 (S): N 117.366 117.366 117.831 -0.465 RESID 355 (S): HA 4.696 4.696 4.954 -0.258 RESID 355 (S): CA 56.639 56.639 57.090 -0.451 RESID 355 (S): CB 63.179 63.179 64.880 -1.701 RESID 355 (S): H 8.238 8.238 8.444 -0.206 RESID 356 (P): HA 4.484 4.484 4.839 -0.355 RESID 356 (P): C 176.944 176.944 175.486 1.458 RESID 356 (P): CA 63.156 63.156 62.738 0.418 RESID 356 (P): CB 32.041 32.041 32.865 -0.824 RESID 357 (V): N 120.070 120.070 121.466 -1.396 RESID 357 (V): HA 4.129 4.129 4.380 -0.251 RESID 357 (V): C 175.274 175.274 174.594 0.680 RESID 357 (V): CA 62.292 62.292 62.317 -0.025 RESID 357 (V): CB 32.704 32.704 33.979 -1.275 RESID 357 (V): H 8.255 8.255 8.649 -0.394 N HA C CA CB H RESID 262 (E): 7.050 1.305 1.211 -2.118 3.494 0.106 RESID 263 (V): 4.011 0.011 -0.139 -0.957 -1.320 0.562 RESID 264 (I): -1.398 -0.094 -0.765 -0.922 0.270 0.220 RESID 265 (V): 8.661 0.073 -1.397 -0.191 -1.557 -0.223 RESID 266 (K): -1.647 0.566 0.442 -1.977 3.642 0.315 RESID 267 (N): -1.084 -0.338 1.828 0.001 -1.502 0.032 RESID 268 (L): -5.050 -0.221 ----- -1.238 0.959 0.857 RESID 269 (P): ----- -0.160 0.882 0.039 -0.860 ----- RESID 270 (A): 5.205 -0.130 -2.444 -0.196 -0.192 0.402 RESID 271 (S): -4.017 -0.131 0.676 -1.268 -0.415 -0.395 RESID 272 (V): 1.494 -0.455 0.625 3.980 -0.711 -0.219 RESID 273 (N): 4.744 0.215 -0.800 -2.348 -0.035 -0.215 RESID 274 (W): -4.159 -0.168 -0.505 -0.257 -1.519 -0.161 RESID 275 (Q): 4.585 0.123 -0.203 1.052 -0.506 -1.276 RESID 276 (A): -0.703 0.124 0.575 -0.196 0.466 0.160 RESID 277 (L): -0.734 0.090 -0.131 -0.128 -0.297 0.091 RESID 278 (K): 0.624 -0.298 -1.409 1.435 0.359 0.198 RESID 279 (D): -0.769 -0.013 0.470 0.694 -0.258 0.287 RESID 280 (I): 0.540 0.195 0.907 0.544 1.385 0.573 RESID 281 (F): -0.396 -0.134 -0.339 1.737 0.829 0.360 RESID 282 (K): -0.267 0.734 ----- -1.468 -0.739 0.666 RESID 283 (E): ----- 0.107 -0.708 -0.297 0.806 ----- RESID 284 (C): -1.105 0.075 -3.470 -0.986 1.196 0.034 RESID 285 (G): -4.248 ----- -1.663 -1.135 ----- -0.848 RESID 286 (N): -1.941 -0.290 2.338 1.372 -3.920 0.332 RESID 287 (V): 10.256 -0.903 0.145 1.580 -0.609 -0.022 RESID 288 (A): 1.286 -0.584 1.403 1.525 -1.422 0.833 RESID 289 (H): -3.160 -0.366 -1.654 -0.305 -1.472 -0.617 RESID 290 (A): 0.465 0.390 -0.644 -0.462 -0.028 0.375 RESID 291 (D): 1.588 0.073 -0.625 0.074 0.731 0.111 RESID 292 (V): 5.702 -0.430 1.263 1.829 -0.674 -0.456 RESID 293 (E): 8.200 -0.558 -0.285 2.426 -2.850 0.710 RESID 294 (L): 2.747 0.435 1.449 -1.089 0.115 0.133 RESID 295 (D): -1.106 -0.026 0.805 -2.751 -1.605 0.462 RESID 296 (G): -2.816 ----- -0.256 0.345 ----- 0.029 RESID 297 (D): -1.401 0.251 -0.404 0.835 0.722 0.543 RESID 298 (G): -0.001 ----- -1.793 -0.056 ----- 0.248 RESID 299 (V): 4.527 0.040 -0.305 -0.994 0.019 0.328 RESID 300 (S): 7.119 0.554 4.544 -0.899 0.579 0.642 RESID 301 (T): 7.643 -0.299 2.020 1.379 -1.468 0.900 RESID 302 (G): 3.896 ----- -2.158 0.792 ----- 1.082 RESID 303 (S): -5.369 1.464 -1.183 -3.342 1.919 -0.233 RESID 304 (G): -2.927 ----- 0.317 -0.274 ----- 0.604 RESID 305 (T): 0.746 0.029 -0.388 0.460 0.201 0.335 RESID 306 (V): -0.799 -0.203 -0.474 -0.502 1.010 -0.957 RESID 307 (S): -2.028 0.223 0.611 -0.861 0.830 0.042 RESID 308 (F): -4.380 0.565 -1.363 -0.461 0.977 0.196 RESID 309 (Y): -2.003 0.112 0.481 1.241 0.163 -0.016 RESID 310 (D): 4.116 0.253 -0.085 -0.786 1.609 0.668 RESID 311 (I): 4.865 0.252 -0.136 -1.116 0.371 0.166 RESID 312 (K): 4.585 0.287 1.267 0.909 0.216 0.685 RESID 313 (D): 1.934 -0.448 -1.067 1.095 -0.900 -0.374 RESID 314 (L): 0.543 -0.292 -0.107 0.203 -0.364 -0.596 RESID 315 (H): 0.640 -0.030 0.823 0.998 -0.213 0.081 RESID 316 (R): 1.110 -0.092 0.189 0.530 0.329 -0.001 RESID 317 (A): -1.455 0.414 0.190 0.016 0.265 -0.609 RESID 318 (I): 0.486 -0.442 0.416 2.207 1.619 -0.798 RESID 319 (E): -1.524 -0.186 0.682 0.676 -0.191 0.150 RESID 320 (K): -2.190 -0.003 -0.215 -0.094 0.523 0.285 RESID 321 (Y): -1.890 0.049 2.003 2.912 0.251 -0.008 RESID 322 (N): -0.862 0.230 0.079 1.098 0.301 0.553 RESID 323 (G): 4.514 ----- -0.793 0.187 ----- 0.155 RESID 324 (Y): 1.962 -0.433 0.289 1.274 0.604 -0.081 RESID 325 (S): 3.782 0.372 0.696 -0.376 -1.347 0.134 RESID 326 (I): -0.749 0.159 -0.665 -1.712 0.782 0.353 RESID 327 (E): 1.707 -0.262 0.685 0.232 -1.530 0.415 RESID 328 (G): 0.604 ----- 0.852 0.240 ----- 0.371 RESID 329 (N): 4.349 -0.110 -0.953 -0.543 -1.340 -0.149 RESID 330 (V): 2.908 0.100 1.016 -1.352 -0.920 0.208 RESID 331 (L): 2.275 -0.392 2.091 2.455 -3.258 0.475 RESID 332 (D): 4.251 0.217 0.886 0.028 -0.897 -0.567 RESID 333 (V): 6.520 0.213 -1.037 0.078 0.116 0.347 RESID 334 (K): -4.415 0.053 0.451 -1.062 1.276 -0.276 RESID 335 (S): -4.623 -0.293 0.592 2.090 -2.006 0.305 RESID 336 (K): 4.205 -0.130 0.832 1.638 2.294 -0.204 RESID 337 (E): -0.844 -0.076 1.541 -0.216 -2.152 0.358 RESID 338 (S): -1.664 -0.655 2.416 0.776 -0.823 -0.159 RESID 339 (V): -1.677 -0.476 2.008 -0.148 -1.379 -0.951 RESID 340 (H): -0.666 -0.653 ----- 0.331 -2.220 -0.165 RESID 341 (N): ----- -0.139 ----- 0.165 -1.750 -0.194 RESID 342 (H): -4.298 -0.045 -0.859 -0.497 -1.257 -0.728 RESID 343 (S): 5.253 0.379 1.507 0.855 -0.173 1.401 RESID 344 (D): -0.618 -0.009 -0.023 0.585 0.378 -0.115 RESID 345 (G): 1.236 ----- 1.109 0.634 ----- 0.861 RESID 346 (D): 0.383 -0.160 1.818 0.364 -0.884 0.076 RESID 347 (D): -2.535 -0.609 1.984 0.807 -2.253 -0.212 RESID 348 (V): -2.853 -0.301 2.015 -0.267 -1.697 -0.476 RESID 349 (D): -3.051 -0.267 1.173 0.049 -0.209 -0.126 RESID 350 (I): 3.939 -0.302 ----- -1.131 -0.302 0.086 RESID 351 (P): ----- -0.529 1.388 0.476 -1.646 ----- RESID 352 (M): 0.906 -0.242 2.255 -0.077 -1.631 -0.122 RESID 353 (D): -3.562 -0.341 1.685 -0.031 -1.659 -0.203 RESID 354 (D): -0.407 -0.306 0.581 0.045 -1.622 -0.014 RESID 355 (S): -0.465 -0.258 ----- -0.451 -1.701 -0.206 RESID 356 (P): ----- -0.355 1.458 0.418 -0.824 ----- RESID 357 (V): -1.396 -0.251 0.680 -0.025 -1.275 -0.394 DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 91 Average Difference: -0.691 +/- 3.487 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 104 Average Difference: 0.002 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 91 Average Difference: -0.320 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 97 Average Difference: -0.103 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 89 Average Difference: 0.340 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 92 Average Difference: -0.082 +/- 0.473 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 172.389 0.879 RESID 261 (S): CA 58.056 58.056 57.880 0.176 RESID 261 (S): CB 64.198 64.198 65.406 -1.208 RESID 262 (E): N 122.466 122.466 119.588 2.878 RESID 262 (E): HA 5.306 5.306 5.092 0.214 RESID 262 (E): C 176.146 176.146 174.434 1.712 RESID 262 (E): CA 55.340 55.340 55.584 -0.244 RESID 262 (E): CB 33.413 33.413 33.501 -0.088 RESID 262 (E): H 8.517 8.517 8.406 0.111 RESID 263 (V): N 116.297 116.297 114.263 2.034 RESID 263 (V): HA 4.961 4.961 4.893 0.068 RESID 263 (V): C 174.278 174.278 173.960 0.318 RESID 263 (V): CA 59.126 59.126 60.030 -0.904 RESID 263 (V): CB 33.779 33.779 35.095 -1.316 RESID 263 (V): H 9.133 9.133 9.128 0.005 RESID 264 (I): N 121.990 121.990 124.124 -2.134 RESID 264 (I): HA 4.815 4.815 4.478 0.337 RESID 264 (I): C 174.622 174.622 175.035 -0.413 RESID 264 (I): CA 58.793 58.793 60.350 -1.557 RESID 264 (I): CB 40.049 40.049 39.596 0.453 RESID 264 (I): H 9.118 9.118 9.033 0.085 RESID 265 (V): N 128.300 128.300 121.373 6.927 RESID 265 (V): HA 5.080 5.080 5.075 0.005 RESID 265 (V): C 173.923 173.923 174.705 -0.782 RESID 265 (V): CA 60.044 60.044 60.357 -0.313 RESID 265 (V): CB 33.882 33.882 34.364 -0.482 RESID 265 (V): H 8.946 8.946 9.136 -0.190 RESID 266 (K): N 124.310 124.310 128.575 -4.265 RESID 266 (K): HA 5.244 5.244 4.684 0.560 RESID 266 (K): C 175.941 175.941 174.657 1.284 RESID 266 (K): CA 54.595 54.595 56.491 -1.896 RESID 266 (K): CB 36.287 36.287 32.935 3.352 RESID 266 (K): H 9.313 9.313 8.245 1.068 RESID 267 (N): N 114.896 114.896 118.212 -3.316 RESID 267 (N): HA 4.374 4.374 4.682 -0.308 RESID 267 (N): C 176.057 176.057 174.267 1.790 RESID 267 (N): CA 53.649 53.649 53.703 -0.054 RESID 267 (N): CB 37.770 37.770 39.305 -1.535 RESID 267 (N): H 8.292 8.292 8.421 -0.129 RESID 268 (L): N 118.978 118.978 124.593 -5.615 RESID 268 (L): HA 4.108 4.108 4.177 -0.069 RESID 268 (L): CA 53.461 53.461 54.789 -1.328 RESID 268 (L): CB 42.731 42.731 41.519 1.212 RESID 268 (L): H 9.053 9.053 8.173 0.880 RESID 269 (P): HA 4.446 4.446 4.815 -0.369 RESID 269 (P): C 178.123 178.123 177.825 0.298 RESID 269 (P): CA 62.348 62.348 61.834 0.514 RESID 269 (P): CB 31.766 31.766 33.152 -1.386 RESID 270 (A): N 126.727 126.727 122.430 4.297 RESID 270 (A): HA 3.971 3.971 4.065 -0.094 RESID 270 (A): C 177.118 177.118 180.319 -3.201 RESID 270 (A): CA 54.690 54.690 55.140 -0.450 RESID 270 (A): CB 18.042 18.042 18.278 -0.236 RESID 270 (A): H 8.991 8.991 8.651 0.340 RESID 271 (S): N 108.301 108.301 112.181 -3.880 RESID 271 (S): HA 4.171 4.171 4.342 -0.171 RESID 271 (S): C 175.441 175.441 174.580 0.861 RESID 271 (S): CA 58.570 58.570 59.186 -0.616 RESID 271 (S): CB 62.829 62.829 63.333 -0.504 RESID 271 (S): H 7.685 7.685 8.156 -0.471 RESID 272 (V): N 123.305 123.305 123.080 0.225 RESID 272 (V): HA 3.777 3.777 4.341 -0.564 RESID 272 (V): C 174.279 174.279 173.945 0.334 RESID 272 (V): CA 63.763 63.763 59.790 3.973 RESID 272 (V): CB 31.343 31.343 31.720 -0.377 RESID 272 (V): H 7.331 7.331 7.754 -0.423 RESID 273 (N): N 126.197 126.197 126.467 -0.270 RESID 273 (N): HA 4.975 4.975 4.754 0.221 RESID 273 (N): C 176.019 176.019 176.784 -0.765 RESID 273 (N): CA 50.787 50.787 53.946 -3.159 RESID 273 (N): CB 39.270 39.270 39.163 0.107 RESID 273 (N): H 7.378 7.378 7.821 -0.443 RESID 274 (W): N 118.287 118.287 121.251 -2.964 RESID 274 (W): HA 3.981 3.981 4.307 -0.326 RESID 274 (W): C 176.644 176.644 176.796 -0.152 RESID 274 (W): CA 61.017 61.017 61.195 -0.178 RESID 274 (W): CB 27.390 27.390 29.096 -1.706 RESID 274 (W): H 8.812 8.812 8.790 0.022 RESID 275 (Q): N 122.205 122.205 118.045 4.160 RESID 275 (Q): HA 3.179 3.179 3.068 0.111 RESID 275 (Q): C 177.836 177.836 177.980 -0.144 RESID 275 (Q): CA 59.238 59.238 58.627 0.611 RESID 275 (Q): CB 27.180 27.180 26.985 0.195 RESID 275 (Q): H 6.826 6.826 8.187 -1.361 RESID 276 (A): N 122.157 122.157 122.304 -0.147 RESID 276 (A): HA 4.154 4.154 4.056 0.098 RESID 276 (A): C 179.907 179.907 179.262 0.645 RESID 276 (A): CA 54.336 54.336 54.297 0.039 RESID 276 (A): CB 18.551 18.551 18.080 0.471 RESID 276 (A): H 7.716 7.716 7.299 0.417 RESID 277 (L): N 119.644 119.644 120.173 -0.529 RESID 277 (L): HA 3.930 3.930 3.905 0.025 RESID 277 (L): C 178.144 178.144 178.371 -0.227 RESID 277 (L): CA 57.713 57.713 57.730 -0.017 RESID 277 (L): CB 41.636 41.636 41.899 -0.263 RESID 277 (L): H 8.380 8.380 8.239 0.141 RESID 278 (K): N 118.856 118.856 118.720 0.136 RESID 278 (K): HA 3.649 3.649 3.897 -0.248 RESID 278 (K): C 177.396 177.396 178.215 -0.819 RESID 278 (K): CA 60.681 60.681 60.173 0.508 RESID 278 (K): CB 32.020 32.020 31.864 0.156 RESID 278 (K): H 8.093 8.093 7.825 0.268 RESID 279 (D): N 117.543 117.543 117.113 0.430 RESID 279 (D): HA 4.394 4.394 4.424 -0.030 RESID 279 (D): C 178.768 178.768 177.844 0.924 RESID 279 (D): CA 57.440 57.440 56.383 1.058 RESID 279 (D): CB 40.328 40.328 40.374 -0.046 RESID 279 (D): H 7.878 7.878 7.628 0.250 RESID 280 (I): N 119.942 119.942 118.377 1.565 RESID 280 (I): HA 3.713 3.713 3.565 0.148 RESID 280 (I): C 178.626 178.626 176.806 1.820 RESID 280 (I): CA 64.997 64.997 63.843 1.154 RESID 280 (I): CB 38.933 38.933 37.587 1.345 RESID 280 (I): H 8.019 8.019 7.292 0.727 RESID 281 (F): N 117.034 117.034 114.471 2.563 RESID 281 (F): HA 4.046 4.046 4.444 -0.398 RESID 281 (F): C 177.395 177.395 176.958 0.437 RESID 281 (F): CA 61.843 61.843 58.538 3.305 RESID 281 (F): CB 39.057 39.057 39.669 -0.612 RESID 281 (F): H 7.797 7.797 7.382 0.415 RESID 282 (K): N 120.974 120.974 121.803 -0.829 RESID 282 (K): HA 5.024 5.024 4.505 0.519 RESID 282 (K): CA 57.912 57.912 58.022 -0.110 RESID 282 (K): CB 31.334 31.334 31.755 -0.420 RESID 282 (K): H 8.570 8.570 8.341 0.229 RESID 283 (E): HA 4.251 4.251 4.110 0.141 RESID 283 (E): C 177.719 177.719 177.772 -0.053 RESID 283 (E): CA 58.107 58.107 58.800 -0.694 RESID 283 (E): CB 29.676 29.676 28.778 0.898 RESID 284 (C): N 115.390 115.390 118.281 -2.891 RESID 284 (C): HA 4.380 4.380 4.070 0.310 RESID 284 (C): C 172.561 172.561 176.445 -3.884 RESID 284 (C): CA 59.478 59.478 60.342 -0.864 RESID 284 (C): CB 28.969 28.969 28.263 0.706 RESID 284 (C): H 8.256 8.256 7.655 0.601 RESID 285 (G): N 104.599 104.599 107.452 -2.853 RESID 285 (G): C 171.719 171.719 173.595 -1.876 RESID 285 (G): CA 44.256 44.256 45.171 -0.915 RESID 285 (G): H 7.442 7.442 8.237 -0.795 RESID 286 (N): N 115.645 115.645 117.476 -1.831 RESID 286 (N): HA 4.846 4.846 5.149 -0.303 RESID 286 (N): C 175.699 175.699 173.437 2.262 RESID 286 (N): CA 53.958 53.958 52.561 1.397 RESID 286 (N): CB 38.340 38.340 42.245 -3.905 RESID 286 (N): H 8.269 8.269 7.966 0.303 RESID 287 (V): N 127.952 127.952 117.553 10.399 RESID 287 (V): HA 3.695 3.695 4.555 -0.860 RESID 287 (V): C 175.170 175.170 175.284 -0.114 RESID 287 (V): CA 62.414 62.414 61.038 1.376 RESID 287 (V): CB 33.631 33.631 34.426 -0.795 RESID 287 (V): H 8.543 8.543 8.521 0.022 RESID 288 (A): N 131.483 131.483 130.572 0.911 RESID 288 (A): HA 3.997 3.997 4.182 -0.185 RESID 288 (A): C 177.456 177.456 176.548 0.908 RESID 288 (A): CA 53.564 53.564 52.721 0.843 RESID 288 (A): CB 18.061 18.061 18.921 -0.860 RESID 288 (A): H 8.655 8.655 7.656 0.999 RESID 289 (H): N 114.051 114.051 114.985 -0.934 RESID 289 (H): HA 4.488 4.488 4.666 -0.178 RESID 289 (H): C 171.348 171.348 172.718 -1.370 RESID 289 (H): CA 55.454 55.454 56.190 -0.736 RESID 289 (H): CB 32.093 32.093 33.083 -0.990 RESID 289 (H): H 7.212 7.212 7.873 -0.661 RESID 290 (A): N 124.846 124.846 126.185 -1.339 RESID 290 (A): HA 5.005 5.005 4.485 0.520 RESID 290 (A): C 174.099 174.099 174.715 -0.616 RESID 290 (A): CA 51.062 51.062 51.547 -0.485 RESID 290 (A): CB 22.636 22.636 22.590 0.046 RESID 290 (A): H 7.907 7.907 7.767 0.140 RESID 291 (D): N 118.737 118.737 117.538 1.199 RESID 291 (D): HA 4.819 4.819 4.682 0.137 RESID 291 (D): C 173.359 173.359 173.936 -0.577 RESID 291 (D): CA 53.586 53.586 53.489 0.097 RESID 291 (D): CB 45.457 45.457 44.634 0.823 RESID 291 (D): H 8.679 8.679 8.431 0.248 RESID 292 (V): N 120.248 120.248 114.554 5.694 RESID 292 (V): HA 4.343 4.343 4.646 -0.303 RESID 292 (V): C 175.184 175.184 174.391 0.793 RESID 292 (V): CA 61.907 61.907 60.757 1.150 RESID 292 (V): CB 35.015 35.015 35.591 -0.576 RESID 292 (V): H 7.817 7.817 8.277 -0.460 RESID 293 (E): N 129.140 129.140 123.975 5.165 RESID 293 (E): HA 4.172 4.172 4.711 -0.539 RESID 293 (E): C 174.799 174.799 175.909 -1.110 RESID 293 (E): CA 57.115 57.115 55.200 1.915 RESID 293 (E): CB 29.614 29.614 30.375 -0.761 RESID 293 (E): H 8.873 8.873 8.644 0.229 RESID 294 (L): N 126.161 126.161 126.776 -0.615 RESID 294 (L): HA 5.005 5.005 4.610 0.395 RESID 294 (L): C 177.922 177.922 177.129 0.793 RESID 294 (L): CA 52.857 52.857 53.790 -0.933 RESID 294 (L): CB 44.511 44.511 42.967 1.544 RESID 294 (L): H 8.577 8.577 8.684 -0.107 RESID 295 (D): N 121.816 121.816 121.630 0.186 RESID 295 (D): HA 4.617 4.617 4.726 -0.109 RESID 295 (D): C 178.594 178.594 177.790 0.804 RESID 295 (D): CA 52.092 52.092 54.090 -1.998 RESID 295 (D): CB 40.970 40.970 43.769 -2.799 RESID 295 (D): H 8.946 8.946 8.197 0.749 RESID 296 (G): N 105.753 105.753 111.650 -5.897 RESID 296 (G): C 174.888 174.888 175.299 -0.411 RESID 296 (G): CA 46.632 46.632 46.502 0.131 RESID 296 (G): H 8.620 8.620 8.784 -0.164 RESID 297 (D): N 119.386 119.386 121.073 -1.687 RESID 297 (D): HA 4.892 4.892 4.622 0.270 RESID 297 (D): C 176.510 176.510 176.837 -0.327 RESID 297 (D): CA 53.998 53.998 54.251 -0.253 RESID 297 (D): CB 41.832 41.832 40.978 0.854 RESID 297 (D): H 8.382 8.382 8.228 0.154 RESID 298 (G): N 108.803 108.803 108.982 -0.179 RESID 298 (G): C 173.448 173.448 173.436 0.012 RESID 298 (G): CA 45.954 45.954 45.448 0.506 RESID 298 (G): H 8.296 8.296 7.863 0.433 RESID 299 (V): N 123.791 123.791 119.788 4.003 RESID 299 (V): HA 4.010 4.010 4.456 -0.446 RESID 299 (V): C 175.904 175.904 174.611 1.293 RESID 299 (V): CA 61.718 61.718 60.472 1.246 RESID 299 (V): CB 32.150 32.150 34.653 -2.503 RESID 299 (V): H 8.371 8.371 7.650 0.721 RESID 300 (S): N 119.975 119.975 120.167 -0.192 RESID 300 (S): HA 4.707 4.707 4.518 0.189 RESID 300 (S): C 177.741 177.741 174.034 3.707 RESID 300 (S): CA 58.471 58.471 59.877 -1.406 RESID 300 (S): CB 63.660 63.660 63.797 -0.137 RESID 300 (S): H 8.660 8.660 8.583 0.077 RESID 301 (T): N 117.522 117.522 110.384 7.138 RESID 301 (T): HA 4.457 4.457 4.456 0.001 RESID 301 (T): C 176.867 176.867 175.215 1.652 RESID 301 (T): CA 62.090 62.090 62.114 -0.023 RESID 301 (T): CB 70.195 70.195 70.325 -0.130 RESID 301 (T): H 8.780 8.780 8.320 0.460 RESID 302 (G): N 111.817 111.817 112.075 -0.258 RESID 302 (G): C 172.472 172.472 174.436 -1.964 RESID 302 (G): CA 45.221 45.221 45.895 -0.674 RESID 302 (G): H 9.374 9.374 8.320 1.054 RESID 303 (S): N 113.609 113.609 119.649 -6.040 RESID 303 (S): HA 5.783 5.783 4.350 1.433 RESID 303 (S): C 172.913 172.913 174.596 -1.683 RESID 303 (S): CA 56.175 56.175 58.996 -2.821 RESID 303 (S): CB 65.255 65.255 63.533 1.722 RESID 303 (S): H 7.446 7.446 7.770 -0.324 RESID 304 (G): N 110.511 110.511 110.930 -0.419 RESID 304 (G): C 172.114 172.114 171.872 0.242 RESID 304 (G): CA 45.456 45.456 45.908 -0.452 RESID 304 (G): H 9.372 9.372 9.050 0.322 RESID 305 (T): N 114.043 114.043 112.411 1.632 RESID 305 (T): HA 5.370 5.370 5.240 0.130 RESID 305 (T): C 173.358 173.358 173.337 0.021 RESID 305 (T): CA 60.382 60.382 60.320 0.062 RESID 305 (T): CB 72.058 72.058 72.550 -0.492 RESID 305 (T): H 8.749 8.749 8.621 0.128 RESID 306 (V): N 121.878 121.878 121.085 0.793 RESID 306 (V): HA 4.334 4.334 4.516 -0.182 RESID 306 (V): C 173.782 173.782 173.782 0.000 RESID 306 (V): CA 60.893 60.893 61.605 -0.712 RESID 306 (V): CB 34.654 34.654 34.172 0.482 RESID 306 (V): H 8.296 8.296 9.117 -0.821 RESID 307 (S): N 119.963 119.963 121.137 -1.174 RESID 307 (S): HA 5.085 5.085 5.133 -0.048 RESID 307 (S): C 173.704 173.704 173.134 0.570 RESID 307 (S): CA 55.881 55.881 56.415 -0.534 RESID 307 (S): CB 64.821 64.821 64.746 0.075 RESID 307 (S): H 8.612 8.612 8.745 -0.133 RESID 308 (F): N 122.794 122.794 127.080 -4.286 RESID 308 (F): HA 4.849 4.849 4.396 0.453 RESID 308 (F): C 175.685 175.685 177.007 -1.322 RESID 308 (F): CA 57.582 57.582 58.118 -0.536 RESID 308 (F): CB 42.226 42.226 41.472 0.754 RESID 308 (F): H 8.774 8.774 8.721 0.053 RESID 309 (Y): N 118.692 118.692 121.016 -2.324 RESID 309 (Y): HA 4.360 4.360 4.300 0.060 RESID 309 (Y): C 175.916 175.916 175.679 0.237 RESID 309 (Y): CA 61.346 61.346 60.451 0.895 RESID 309 (Y): CB 38.808 38.808 38.669 0.139 RESID 309 (Y): H 8.017 8.017 8.095 -0.078 RESID 310 (D): N 119.062 119.062 114.502 4.560 RESID 310 (D): HA 5.041 5.041 4.912 0.129 RESID 310 (D): C 176.836 176.836 176.378 0.458 RESID 310 (D): CA 52.683 52.683 53.531 -0.848 RESID 310 (D): CB 44.104 44.104 42.370 1.734 RESID 310 (D): H 8.624 8.624 8.039 0.585 RESID 311 (I): N 127.591 127.591 123.228 4.363 RESID 311 (I): HA 4.000 4.000 3.732 0.268 RESID 311 (I): C 176.573 176.573 176.497 0.076 RESID 311 (I): CA 62.739 62.739 64.908 -2.169 RESID 311 (I): CB 38.342 38.342 38.466 -0.124 RESID 311 (I): H 8.715 8.715 8.677 0.038 RESID 312 (K): N 122.127 122.127 118.065 4.062 RESID 312 (K): HA 4.099 4.099 3.844 0.255 RESID 312 (K): C 179.385 179.385 178.333 1.052 RESID 312 (K): CA 59.436 59.436 59.236 0.200 RESID 312 (K): CB 31.522 31.522 31.126 0.396 RESID 312 (K): H 8.771 8.771 8.336 0.435 RESID 313 (D): N 120.462 120.462 119.561 0.901 RESID 313 (D): HA 4.318 4.318 4.771 -0.453 RESID 313 (D): C 176.665 176.665 178.096 -1.431 RESID 313 (D): CA 56.269 56.269 55.956 0.313 RESID 313 (D): CB 40.393 40.393 41.746 -1.353 RESID 313 (D): H 7.497 7.497 7.789 -0.292 RESID 314 (L): N 120.966 120.966 122.626 -1.660 RESID 314 (L): HA 3.323 3.323 2.977 0.346 RESID 314 (L): C 178.254 178.254 177.946 0.308 RESID 314 (L): CA 58.940 58.940 58.391 0.549 RESID 314 (L): CB 40.961 40.961 41.658 -0.697 RESID 314 (L): H 6.796 6.796 8.000 -1.204 RESID 315 (H): N 116.437 116.437 116.384 0.053 RESID 315 (H): HA 4.218 4.218 4.121 0.097 RESID 315 (H): C 178.165 178.165 177.829 0.336 RESID 315 (H): CA 59.444 59.444 59.215 0.229 RESID 315 (H): CB 29.267 29.267 29.770 -0.503 RESID 315 (H): H 7.763 7.763 8.069 -0.306 RESID 316 (R): N 119.648 119.648 119.038 0.610 RESID 316 (R): HA 4.077 4.077 4.100 -0.023 RESID 316 (R): C 178.106 178.106 178.133 -0.027 RESID 316 (R): CA 59.167 59.167 58.272 0.895 RESID 316 (R): CB 30.209 30.209 29.590 0.619 RESID 316 (R): H 7.535 7.535 7.482 0.053 RESID 317 (A): N 122.271 122.271 123.246 -0.975 RESID 317 (A): HA 4.664 4.664 4.089 0.575 RESID 317 (A): C 179.631 179.631 179.337 0.294 RESID 317 (A): CA 55.333 55.333 55.417 -0.084 RESID 317 (A): CB 19.326 19.326 18.856 0.470 RESID 317 (A): H 8.093 8.093 8.679 -0.586 RESID 318 (I): N 117.899 117.899 117.921 -0.022 RESID 318 (I): HA 3.546 3.546 3.874 -0.328 RESID 318 (I): C 177.860 177.860 177.841 0.019 RESID 318 (I): CA 65.722 65.722 64.383 1.339 RESID 318 (I): CB 38.656 38.656 37.153 1.503 RESID 318 (I): H 7.856 7.856 8.742 -0.886 RESID 319 (E): N 117.559 117.559 119.325 -1.766 RESID 319 (E): HA 3.981 3.981 4.104 -0.123 RESID 319 (E): C 178.569 178.569 178.130 0.439 RESID 319 (E): CA 59.117 59.117 58.644 0.473 RESID 319 (E): CB 29.743 29.743 29.782 -0.039 RESID 319 (E): H 7.751 7.751 7.643 0.108 RESID 320 (K): N 115.932 115.932 118.959 -3.027 RESID 320 (K): HA 3.954 3.954 3.944 0.010 RESID 320 (K): C 178.029 178.029 178.273 -0.244 RESID 320 (K): CA 58.287 58.287 57.854 0.433 RESID 320 (K): CB 33.204 33.204 32.170 1.034 RESID 320 (K): H 8.138 8.138 7.939 0.199 RESID 321 (Y): N 111.650 111.650 112.496 -0.846 RESID 321 (Y): HA 4.641 4.641 4.547 0.094 RESID 321 (Y): C 176.952 176.952 175.066 1.886 RESID 321 (Y): CA 60.163 60.163 57.321 2.842 RESID 321 (Y): CB 39.407 39.407 38.994 0.413 RESID 321 (Y): H 8.026 8.026 7.936 0.090 RESID 322 (N): N 118.891 118.891 120.012 -1.121 RESID 322 (N): HA 4.715 4.715 4.763 -0.048 RESID 322 (N): C 176.755 176.755 176.580 0.175 RESID 322 (N): CA 56.550 56.550 54.492 2.058 RESID 322 (N): CB 38.690 38.690 38.034 0.656 RESID 322 (N): H 8.280 8.280 7.666 0.614 RESID 323 (G): N 117.951 117.951 114.823 3.128 RESID 323 (G): C 173.038 173.038 173.823 -0.785 RESID 323 (G): CA 45.729 45.729 45.257 0.472 RESID 323 (G): H 8.985 8.985 8.967 0.018 RESID 324 (Y): N 124.372 124.372 123.204 1.168 RESID 324 (Y): HA 4.426 4.426 4.600 -0.174 RESID 324 (Y): C 174.379 174.379 174.421 -0.042 RESID 324 (Y): CA 58.062 58.062 57.125 0.937 RESID 324 (Y): CB 41.386 41.386 39.897 1.489 RESID 324 (Y): H 7.914 7.914 7.730 0.184 RESID 325 (S): N 120.876 120.876 121.849 -0.973 RESID 325 (S): HA 5.384 5.384 5.120 0.264 RESID 325 (S): C 173.776 173.776 173.454 0.322 RESID 325 (S): CA 56.680 56.680 56.821 -0.141 RESID 325 (S): CB 64.167 64.167 64.101 0.066 RESID 325 (S): H 7.632 7.632 8.110 -0.478 RESID 326 (I): N 124.535 124.535 124.746 -0.211 RESID 326 (I): HA 4.321 4.321 4.184 0.137 RESID 326 (I): C 174.606 174.606 175.059 -0.453 RESID 326 (I): CA 59.740 59.740 60.804 -1.064 RESID 326 (I): CB 40.124 40.124 38.200 1.924 RESID 326 (I): H 8.808 8.808 7.964 0.844 RESID 327 (E): N 124.750 124.750 122.425 2.325 RESID 327 (E): HA 3.776 3.776 3.958 -0.182 RESID 327 (E): C 175.857 175.857 175.470 0.387 RESID 327 (E): CA 57.053 57.053 57.012 0.041 RESID 327 (E): CB 27.724 27.724 29.562 -1.838 RESID 327 (E): H 9.208 9.208 8.802 0.406 RESID 328 (G): N 104.063 104.063 104.389 -0.326 RESID 328 (G): C 173.704 173.704 172.960 0.744 RESID 328 (G): CA 45.264 45.264 45.059 0.205 RESID 328 (G): H 8.218 8.218 7.865 0.353 RESID 329 (N): N 122.740 122.740 119.061 3.679 RESID 329 (N): HA 4.741 4.741 4.944 -0.203 RESID 329 (N): C 173.952 173.952 175.398 -1.446 RESID 329 (N): CA 51.900 51.900 52.351 -0.451 RESID 329 (N): CB 38.606 38.606 39.603 -0.997 RESID 329 (N): H 8.177 8.177 8.372 -0.195 RESID 330 (V): N 122.449 122.449 116.059 6.390 RESID 330 (V): HA 4.182 4.182 4.118 0.064 RESID 330 (V): C 176.850 176.850 175.886 0.964 RESID 330 (V): CA 62.411 62.411 63.029 -0.618 RESID 330 (V): CB 31.616 31.616 32.308 -0.692 RESID 330 (V): H 8.486 8.486 8.202 0.284 RESID 331 (L): N 128.505 128.505 127.485 1.020 RESID 331 (L): HA 4.595 4.595 4.579 0.016 RESID 331 (L): C 176.869 176.869 175.307 1.562 RESID 331 (L): CA 55.864 55.864 54.403 1.462 RESID 331 (L): CB 42.605 42.605 43.289 -0.684 RESID 331 (L): H 9.306 9.306 8.745 0.561 RESID 332 (D): N 123.937 123.937 126.790 -2.853 RESID 332 (D): HA 5.207 5.207 5.108 0.099 RESID 332 (D): C 175.510 175.510 175.158 0.352 RESID 332 (D): CA 52.698 52.698 52.748 -0.050 RESID 332 (D): CB 43.615 43.615 43.622 -0.007 RESID 332 (D): H 8.046 8.046 8.636 -0.590 RESID 333 (V): N 125.781 125.781 123.078 2.703 RESID 333 (V): HA 5.108 5.108 4.794 0.314 RESID 333 (V): C 173.920 173.920 175.208 -1.288 RESID 333 (V): CA 61.360 61.360 61.367 -0.007 RESID 333 (V): CB 34.667 34.667 34.572 0.095 RESID 333 (V): H 8.849 8.849 8.438 0.411 RESID 334 (K): N 123.704 123.704 127.581 -3.877 RESID 334 (K): HA 4.779 4.779 4.794 -0.015 RESID 334 (K): C 175.297 175.297 175.640 -0.343 RESID 334 (K): CA 54.057 54.057 54.752 -0.695 RESID 334 (K): CB 37.317 37.317 36.717 0.600 RESID 334 (K): H 8.488 8.488 9.176 -0.688 RESID 335 (S): N 115.337 115.337 118.941 -3.604 RESID 335 (S): HA 4.561 4.561 4.583 -0.022 RESID 335 (S): C 175.109 175.109 174.596 0.513 RESID 335 (S): CA 58.691 58.691 57.511 1.180 RESID 335 (S): CB 63.513 63.513 64.290 -0.777 RESID 335 (S): H 8.855 8.855 8.594 0.261 RESID 336 (K): N 126.504 126.504 122.667 3.837 RESID 336 (K): HA 4.183 4.183 4.186 -0.003 RESID 336 (K): C 176.453 176.453 176.436 0.017 RESID 336 (K): CA 57.761 57.761 56.598 1.163 RESID 336 (K): CB 33.776 33.776 32.935 0.841 RESID 336 (K): H 8.593 8.593 8.531 0.062 RESID 337 (E): N 121.885 121.885 123.148 -1.263 RESID 337 (E): HA 4.398 4.398 4.391 0.007 RESID 337 (E): C 176.505 176.505 176.454 0.051 RESID 337 (E): CA 56.377 56.377 56.878 -0.501 RESID 337 (E): CB 30.428 30.428 30.155 0.273 RESID 337 (E): H 8.559 8.559 8.504 0.055 RESID 338 (S): N 117.544 117.544 116.754 0.790 RESID 338 (S): HA 4.468 4.468 4.659 -0.191 RESID 338 (S): C 174.613 174.613 172.485 2.128 RESID 338 (S): CA 58.407 58.407 57.845 0.562 RESID 338 (S): CB 63.833 63.833 63.902 -0.069 RESID 338 (S): H 8.395 8.395 8.327 0.068 RESID 339 (V): N 121.396 121.396 118.762 2.634 RESID 339 (V): HA 4.096 4.096 4.702 -0.606 RESID 339 (V): C 175.875 175.875 173.669 2.206 RESID 339 (V): CA 62.414 62.414 61.809 0.605 RESID 339 (V): CB 32.530 32.530 34.047 -1.518 RESID 339 (V): H 8.101 8.101 8.377 -0.276 RESID 340 (H): N 122.057 122.057 121.883 0.174 RESID 340 (H): HA 4.697 4.697 4.837 -0.140 RESID 340 (H): CA 55.454 55.454 55.478 -0.024 RESID 340 (H): CB 29.823 29.823 32.272 -2.449 RESID 340 (H): H 8.418 8.418 8.242 0.176 RESID 341 (N): HA 4.690 4.690 4.937 -0.247 RESID 341 (N): CA 53.004 53.004 52.640 0.364 RESID 341 (N): CB 38.889 38.889 40.844 -1.955 RESID 341 (N): H 8.230 8.230 8.739 -0.509 RESID 342 (H): N 114.997 114.997 118.416 -3.419 RESID 342 (H): HA 4.689 4.689 5.090 -0.401 RESID 342 (H): C 174.685 174.685 174.009 0.676 RESID 342 (H): CA 56.000 56.000 55.315 0.685 RESID 342 (H): CB 29.497 29.497 31.495 -1.998 RESID 342 (H): H 7.931 7.931 8.763 -0.832 RESID 343 (S): N 117.719 117.719 114.945 2.774 RESID 343 (S): HA 4.713 4.713 4.367 0.346 RESID 343 (S): C 174.201 174.201 173.483 0.718 RESID 343 (S): CA 58.170 58.170 58.265 -0.095 RESID 343 (S): CB 64.034 64.034 63.742 0.292 RESID 343 (S): H 8.453 8.453 8.639 -0.186 RESID 344 (D): N 122.534 122.534 123.073 -0.539 RESID 344 (D): HA 4.620 4.620 4.758 -0.138 RESID 344 (D): C 176.646 176.646 176.905 -0.259 RESID 344 (D): CA 54.865 54.865 54.111 0.754 RESID 344 (D): CB 41.186 41.186 41.063 0.123 RESID 344 (D): H 8.493 8.493 8.732 -0.239 RESID 345 (G): N 108.984 108.984 110.507 -1.523 RESID 345 (G): C 174.009 174.009 173.534 0.475 RESID 345 (G): CA 45.311 45.311 45.272 0.039 RESID 345 (G): H 8.333 8.333 8.187 0.146 RESID 346 (D): N 120.258 120.258 121.291 -1.033 RESID 346 (D): HA 4.625 4.625 4.901 -0.276 RESID 346 (D): C 176.036 176.036 174.132 1.904 RESID 346 (D): CA 54.404 54.404 53.805 0.599 RESID 346 (D): CB 41.245 41.245 42.600 -1.355 RESID 346 (D): H 8.184 8.184 8.248 -0.064 RESID 347 (D): N 120.309 120.309 122.908 -2.599 RESID 347 (D): HA 4.620 4.620 5.182 -0.562 RESID 347 (D): C 176.037 176.037 174.030 2.007 RESID 347 (D): CA 54.339 54.339 53.511 0.828 RESID 347 (D): CB 40.920 40.920 43.081 -2.161 RESID 347 (D): H 8.366 8.366 8.564 -0.198 RESID 348 (V): N 119.000 119.000 121.669 -2.669 RESID 348 (V): HA 4.131 4.131 4.569 -0.438 RESID 348 (V): C 175.657 175.657 173.517 2.140 RESID 348 (V): CA 62.011 62.011 62.290 -0.279 RESID 348 (V): CB 32.924 32.924 34.471 -1.547 RESID 348 (V): H 7.953 7.953 8.497 -0.544 RESID 349 (D): N 123.953 123.953 127.012 -3.059 RESID 349 (D): HA 4.627 4.627 4.862 -0.235 RESID 349 (D): C 175.592 175.592 174.347 1.245 RESID 349 (D): CA 54.263 54.263 53.841 0.422 RESID 349 (D): CB 41.188 41.188 42.654 -1.466 RESID 349 (D): H 8.389 8.389 8.656 -0.267 RESID 350 (I): N 122.861 122.861 124.901 -2.040 RESID 350 (I): HA 4.444 4.444 4.425 0.019 RESID 350 (I): CA 58.382 58.382 59.997 -1.615 RESID 350 (I): CB 38.699 38.699 38.674 0.025 RESID 350 (I): H 8.039 8.039 8.503 -0.464 RESID 351 (P): HA 4.410 4.410 4.528 -0.118 RESID 351 (P): C 176.898 176.898 175.401 1.497 RESID 351 (P): CA 63.021 63.021 62.859 0.162 RESID 351 (P): CB 32.127 32.127 32.514 -0.387 RESID 352 (M): N 121.346 121.346 120.386 0.960 RESID 352 (M): HA 4.477 4.477 4.602 -0.125 RESID 352 (M): C 176.030 176.030 174.108 1.922 RESID 352 (M): CA 55.216 55.216 54.840 0.376 RESID 352 (M): CB 33.310 33.310 35.133 -1.823 RESID 352 (M): H 8.498 8.498 8.098 0.400 RESID 353 (D): N 121.843 121.843 123.206 -1.363 RESID 353 (D): HA 4.620 4.620 4.951 -0.331 RESID 353 (D): C 175.777 175.777 175.529 0.248 RESID 353 (D): CA 54.312 54.312 53.735 0.577 RESID 353 (D): CB 41.331 41.331 42.365 -1.034 RESID 353 (D): H 8.370 8.370 8.340 0.030 RESID 354 (D): N 121.165 121.165 119.521 1.644 RESID 354 (D): HA 4.629 4.629 4.658 -0.029 RESID 354 (D): C 176.066 176.066 175.789 0.277 RESID 354 (D): CA 53.996 53.996 53.949 0.047 RESID 354 (D): CB 41.084 41.084 40.985 0.099 RESID 354 (D): H 8.337 8.337 8.383 -0.046 RESID 355 (S): N 117.366 117.366 120.021 -2.655 RESID 355 (S): HA 4.696 4.696 4.777 -0.082 RESID 355 (S): CA 56.639 56.639 56.773 -0.134 RESID 355 (S): CB 63.179 63.179 63.411 -0.232 RESID 355 (S): H 8.238 8.238 8.538 -0.300 RESID 356 (P): HA 4.484 4.484 4.686 -0.202 RESID 356 (P): C 176.944 176.944 175.531 1.413 RESID 356 (P): CA 63.156 63.156 63.020 0.136 RESID 356 (P): CB 32.041 32.041 32.057 -0.016 RESID 357 (V): N 120.070 120.070 120.862 -0.792 RESID 357 (V): HA 4.129 4.129 4.531 -0.402 RESID 357 (V): C 175.274 175.274 174.213 1.061 RESID 357 (V): CA 62.292 62.292 62.125 0.167 RESID 357 (V): CB 32.704 32.704 34.447 -1.743 RESID 357 (V): H 8.255 8.255 8.784 -0.529 N HA C CA CB H RESID 262 (E): 2.878 0.214 1.712 -0.244 -0.088 0.111 RESID 263 (V): 2.034 0.068 0.318 -0.904 -1.316 0.005 RESID 264 (I): -2.134 0.337 -0.413 -1.557 0.453 0.085 RESID 265 (V): 6.927 0.005 -0.782 -0.313 -0.482 -0.190 RESID 266 (K): -4.265 0.560 1.284 -1.896 3.352 1.068 RESID 267 (N): -3.316 -0.308 1.790 -0.054 -1.535 -0.129 RESID 268 (L): -5.615 -0.069 ----- -1.328 1.212 0.880 RESID 269 (P): ----- -0.369 0.298 0.514 -1.386 ----- RESID 270 (A): 4.297 -0.094 -3.201 -0.450 -0.236 0.340 RESID 271 (S): -3.880 -0.171 0.861 -0.616 -0.504 -0.471 RESID 272 (V): 0.225 -0.564 0.334 3.973 -0.377 -0.423 RESID 273 (N): -0.270 0.221 -0.765 -3.159 0.107 -0.443 RESID 274 (W): -2.964 -0.326 -0.152 -0.178 -1.706 0.022 RESID 275 (Q): 4.160 0.111 -0.144 0.611 0.195 -1.361 RESID 276 (A): -0.147 0.098 0.645 0.039 0.471 0.417 RESID 277 (L): -0.529 0.025 -0.227 -0.017 -0.263 0.141 RESID 278 (K): 0.136 -0.248 -0.819 0.508 0.156 0.268 RESID 279 (D): 0.430 -0.030 0.924 1.058 -0.046 0.250 RESID 280 (I): 1.565 0.148 1.820 1.154 1.345 0.727 RESID 281 (F): 2.563 -0.398 0.437 3.305 -0.612 0.415 RESID 282 (K): -0.829 0.519 ----- -0.110 -0.420 0.229 RESID 283 (E): ----- 0.141 -0.053 -0.694 0.898 ----- RESID 284 (C): -2.891 0.310 -3.884 -0.864 0.706 0.601 RESID 285 (G): -2.853 ----- -1.876 -0.915 ----- -0.795 RESID 286 (N): -1.831 -0.303 2.262 1.397 -3.905 0.303 RESID 287 (V): 10.399 -0.860 -0.114 1.376 -0.795 0.022 RESID 288 (A): 0.911 -0.185 0.908 0.843 -0.860 0.999 RESID 289 (H): -0.934 -0.178 -1.370 -0.736 -0.990 -0.661 RESID 290 (A): -1.339 0.520 -0.616 -0.485 0.046 0.140 RESID 291 (D): 1.199 0.137 -0.577 0.097 0.823 0.248 RESID 292 (V): 5.694 -0.303 0.793 1.150 -0.576 -0.460 RESID 293 (E): 5.165 -0.539 -1.110 1.915 -0.761 0.229 RESID 294 (L): -0.615 0.395 0.793 -0.933 1.544 -0.107 RESID 295 (D): 0.186 -0.109 0.804 -1.998 -2.799 0.749 RESID 296 (G): -5.897 ----- -0.411 0.131 ----- -0.164 RESID 297 (D): -1.687 0.270 -0.327 -0.253 0.854 0.154 RESID 298 (G): -0.179 ----- 0.012 0.506 ----- 0.433 RESID 299 (V): 4.003 -0.446 1.293 1.246 -2.503 0.721 RESID 300 (S): -0.192 0.189 3.707 -1.406 -0.137 0.077 RESID 301 (T): 7.138 0.001 1.652 -0.023 -0.130 0.460 RESID 302 (G): -0.258 ----- -1.964 -0.674 ----- 1.054 RESID 303 (S): -6.040 1.433 -1.683 -2.821 1.722 -0.324 RESID 304 (G): -0.419 ----- 0.242 -0.452 ----- 0.322 RESID 305 (T): 1.632 0.130 0.021 0.062 -0.492 0.128 RESID 306 (V): 0.793 -0.182 0.000 -0.712 0.482 -0.821 RESID 307 (S): -1.174 -0.048 0.570 -0.534 0.075 -0.133 RESID 308 (F): -4.286 0.453 -1.322 -0.536 0.754 0.053 RESID 309 (Y): -2.324 0.060 0.237 0.895 0.139 -0.078 RESID 310 (D): 4.560 0.129 0.458 -0.848 1.734 0.585 RESID 311 (I): 4.363 0.268 0.076 -2.169 -0.124 0.038 RESID 312 (K): 4.062 0.255 1.052 0.200 0.396 0.435 RESID 313 (D): 0.901 -0.453 -1.431 0.313 -1.353 -0.292 RESID 314 (L): -1.660 0.346 0.308 0.549 -0.697 -1.204 RESID 315 (H): 0.053 0.097 0.336 0.229 -0.503 -0.306 RESID 316 (R): 0.610 -0.023 -0.027 0.895 0.619 0.053 RESID 317 (A): -0.975 0.575 0.294 -0.084 0.470 -0.586 RESID 318 (I): -0.022 -0.328 0.019 1.339 1.503 -0.886 RESID 319 (E): -1.766 -0.123 0.439 0.473 -0.039 0.108 RESID 320 (K): -3.027 0.010 -0.244 0.433 1.034 0.199 RESID 321 (Y): -0.846 0.094 1.886 2.842 0.413 0.090 RESID 322 (N): -1.121 -0.048 0.175 2.058 0.656 0.614 RESID 323 (G): 3.128 ----- -0.785 0.472 ----- 0.018 RESID 324 (Y): 1.168 -0.174 -0.042 0.937 1.489 0.184 RESID 325 (S): -0.973 0.264 0.322 -0.141 0.066 -0.478 RESID 326 (I): -0.211 0.137 -0.453 -1.064 1.924 0.844 RESID 327 (E): 2.325 -0.182 0.387 0.041 -1.838 0.406 RESID 328 (G): -0.326 ----- 0.744 0.205 ----- 0.353 RESID 329 (N): 3.679 -0.203 -1.446 -0.451 -0.997 -0.195 RESID 330 (V): 6.390 0.064 0.964 -0.618 -0.692 0.284 RESID 331 (L): 1.020 0.016 1.562 1.462 -0.684 0.561 RESID 332 (D): -2.853 0.099 0.352 -0.050 -0.007 -0.590 RESID 333 (V): 2.703 0.314 -1.288 -0.007 0.095 0.411 RESID 334 (K): -3.877 -0.015 -0.343 -0.695 0.600 -0.688 RESID 335 (S): -3.604 -0.022 0.513 1.180 -0.777 0.261 RESID 336 (K): 3.837 -0.003 0.017 1.163 0.841 0.062 RESID 337 (E): -1.263 0.007 0.051 -0.501 0.273 0.055 RESID 338 (S): 0.790 -0.191 2.128 0.562 -0.069 0.068 RESID 339 (V): 2.634 -0.606 2.206 0.605 -1.518 -0.276 RESID 340 (H): 0.174 -0.140 ----- -0.024 -2.449 0.176 RESID 341 (N): ----- -0.247 ----- 0.364 -1.955 -0.509 RESID 342 (H): -3.419 -0.401 0.676 0.685 -1.998 -0.832 RESID 343 (S): 2.774 0.346 0.718 -0.095 0.292 -0.186 RESID 344 (D): -0.539 -0.138 -0.259 0.754 0.123 -0.239 RESID 345 (G): -1.523 ----- 0.475 0.039 ----- 0.146 RESID 346 (D): -1.033 -0.276 1.904 0.599 -1.355 -0.064 RESID 347 (D): -2.599 -0.562 2.007 0.828 -2.161 -0.198 RESID 348 (V): -2.669 -0.438 2.140 -0.279 -1.547 -0.544 RESID 349 (D): -3.059 -0.235 1.245 0.422 -1.466 -0.267 RESID 350 (I): -2.040 0.019 ----- -1.615 0.025 -0.464 RESID 351 (P): ----- -0.118 1.497 0.162 -0.387 ----- RESID 352 (M): 0.960 -0.125 1.922 0.376 -1.823 0.400 RESID 353 (D): -1.363 -0.331 0.248 0.577 -1.034 0.030 RESID 354 (D): 1.644 -0.029 0.277 0.047 0.099 -0.046 RESID 355 (S): -2.655 -0.082 ----- -0.134 -0.232 -0.300 RESID 356 (P): ----- -0.202 1.413 0.136 -0.016 ----- RESID 357 (V): -0.792 -0.402 1.061 0.167 -1.743 -0.529 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 91 Average Difference: -0.099 +/- 3.049 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 104 Average Difference: -0.019 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 91 Average Difference: -0.289 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 97 Average Difference: -0.087 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 89 Average Difference: 0.265 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 92 Average Difference: -0.019 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 172.480 0.788 RESID 261 (S): CA 58.056 58.056 58.712 -0.656 RESID 261 (S): CB 64.198 64.198 64.041 0.157 RESID 262 (E): N 122.466 122.466 126.813 -4.347 RESID 262 (E): HA 5.306 5.306 5.061 0.245 RESID 262 (E): C 176.146 176.146 173.876 2.270 RESID 262 (E): CA 55.340 55.340 56.525 -1.185 RESID 262 (E): CB 33.413 33.413 33.139 0.274 RESID 262 (E): H 8.517 8.517 8.311 0.206 RESID 263 (V): N 116.297 116.297 118.325 -2.028 RESID 263 (V): HA 4.961 4.961 4.840 0.121 RESID 263 (V): C 174.278 174.278 173.468 0.810 RESID 263 (V): CA 59.126 59.126 59.550 -0.424 RESID 263 (V): CB 33.779 33.779 35.168 -1.389 RESID 263 (V): H 9.133 9.133 9.132 0.001 RESID 264 (I): N 121.990 121.990 121.798 0.192 RESID 264 (I): HA 4.815 4.815 4.624 0.191 RESID 264 (I): C 174.622 174.622 174.933 -0.311 RESID 264 (I): CA 58.793 58.793 60.109 -1.316 RESID 264 (I): CB 40.049 40.049 40.088 -0.039 RESID 264 (I): H 9.118 9.118 8.926 0.192 RESID 265 (V): N 128.300 128.300 120.909 7.391 RESID 265 (V): HA 5.080 5.080 5.069 0.011 RESID 265 (V): C 173.923 173.923 174.518 -0.595 RESID 265 (V): CA 60.044 60.044 60.577 -0.533 RESID 265 (V): CB 33.882 33.882 34.187 -0.305 RESID 265 (V): H 8.946 8.946 9.158 -0.212 RESID 266 (K): N 124.310 124.310 126.663 -2.353 RESID 266 (K): HA 5.244 5.244 4.662 0.582 RESID 266 (K): C 175.941 175.941 174.824 1.117 RESID 266 (K): CA 54.595 54.595 55.395 -0.800 RESID 266 (K): CB 36.287 36.287 32.108 4.178 RESID 266 (K): H 9.313 9.313 8.175 1.138 RESID 267 (N): N 114.896 114.896 116.984 -2.088 RESID 267 (N): HA 4.374 4.374 4.745 -0.371 RESID 267 (N): C 176.057 176.057 174.577 1.480 RESID 267 (N): CA 53.649 53.649 53.310 0.339 RESID 267 (N): CB 37.770 37.770 40.179 -2.409 RESID 267 (N): H 8.292 8.292 8.305 -0.013 RESID 268 (L): N 118.978 118.978 123.989 -5.011 RESID 268 (L): HA 4.108 4.108 4.399 -0.291 RESID 268 (L): CA 53.461 53.461 53.854 -0.393 RESID 268 (L): CB 42.731 42.731 42.217 0.514 RESID 268 (L): H 9.053 9.053 7.991 1.062 RESID 269 (P): HA 4.446 4.446 4.604 -0.158 RESID 269 (P): C 178.123 178.123 177.560 0.563 RESID 269 (P): CA 62.348 62.348 61.769 0.579 RESID 269 (P): CB 31.766 31.766 33.161 -1.395 RESID 270 (A): N 126.727 126.727 122.061 4.666 RESID 270 (A): HA 3.971 3.971 4.120 -0.149 RESID 270 (A): C 177.118 177.118 178.805 -1.687 RESID 270 (A): CA 54.690 54.690 53.975 0.715 RESID 270 (A): CB 18.042 18.042 18.205 -0.163 RESID 270 (A): H 8.991 8.991 8.522 0.469 RESID 271 (S): N 108.301 108.301 112.708 -4.407 RESID 271 (S): HA 4.171 4.171 4.280 -0.109 RESID 271 (S): C 175.441 175.441 174.862 0.579 RESID 271 (S): CA 58.570 58.570 59.514 -0.944 RESID 271 (S): CB 62.829 62.829 63.280 -0.451 RESID 271 (S): H 7.685 7.685 7.784 -0.099 RESID 272 (V): N 123.305 123.305 121.522 1.783 RESID 272 (V): HA 3.777 3.777 4.048 -0.271 RESID 272 (V): C 174.279 174.279 174.530 -0.251 RESID 272 (V): CA 63.763 63.763 61.400 2.363 RESID 272 (V): CB 31.343 31.343 33.202 -1.859 RESID 272 (V): H 7.331 7.331 7.540 -0.209 RESID 273 (N): N 126.197 126.197 126.322 -0.125 RESID 273 (N): HA 4.975 4.975 4.773 0.202 RESID 273 (N): C 176.019 176.019 176.340 -0.321 RESID 273 (N): CA 50.787 50.787 52.608 -1.821 RESID 273 (N): CB 39.270 39.270 40.187 -0.917 RESID 273 (N): H 7.378 7.378 8.616 -1.238 RESID 274 (W): N 118.287 118.287 125.257 -6.970 RESID 274 (W): HA 3.981 3.981 4.197 -0.216 RESID 274 (W): C 176.644 176.644 177.076 -0.432 RESID 274 (W): CA 61.017 61.017 60.367 0.650 RESID 274 (W): CB 27.390 27.390 29.147 -1.757 RESID 274 (W): H 8.812 8.812 9.172 -0.360 RESID 275 (Q): N 122.205 122.205 117.948 4.257 RESID 275 (Q): HA 3.179 3.179 3.012 0.167 RESID 275 (Q): C 177.836 177.836 177.664 0.172 RESID 275 (Q): CA 59.238 59.238 57.643 1.595 RESID 275 (Q): CB 27.180 27.180 27.365 -0.185 RESID 275 (Q): H 6.826 6.826 8.077 -1.251 RESID 276 (A): N 122.157 122.157 123.208 -1.051 RESID 276 (A): HA 4.154 4.154 4.016 0.138 RESID 276 (A): C 179.907 179.907 179.298 0.609 RESID 276 (A): CA 54.336 54.336 54.393 -0.057 RESID 276 (A): CB 18.551 18.551 18.047 0.504 RESID 276 (A): H 7.716 7.716 7.455 0.261 RESID 277 (L): N 119.644 119.644 119.755 -0.111 RESID 277 (L): HA 3.930 3.930 3.901 0.029 RESID 277 (L): C 178.144 178.144 178.291 -0.147 RESID 277 (L): CA 57.713 57.713 57.790 -0.077 RESID 277 (L): CB 41.636 41.636 41.871 -0.235 RESID 277 (L): H 8.380 8.380 8.098 0.282 RESID 278 (K): N 118.856 118.856 118.502 0.354 RESID 278 (K): HA 3.649 3.649 3.900 -0.251 RESID 278 (K): C 177.396 177.396 178.296 -0.900 RESID 278 (K): CA 60.681 60.681 59.717 0.964 RESID 278 (K): CB 32.020 32.020 32.087 -0.067 RESID 278 (K): H 8.093 8.093 7.748 0.345 RESID 279 (D): N 117.543 117.543 119.110 -1.567 RESID 279 (D): HA 4.394 4.394 4.371 0.023 RESID 279 (D): C 178.768 178.768 178.516 0.252 RESID 279 (D): CA 57.440 57.440 56.843 0.597 RESID 279 (D): CB 40.328 40.328 40.361 -0.033 RESID 279 (D): H 7.878 7.878 7.643 0.235 RESID 280 (I): N 119.942 119.942 117.504 2.438 RESID 280 (I): HA 3.713 3.713 3.466 0.247 RESID 280 (I): C 178.626 178.626 175.429 3.197 RESID 280 (I): CA 64.997 64.997 64.132 0.865 RESID 280 (I): CB 38.933 38.933 37.305 1.628 RESID 280 (I): H 8.019 8.019 7.261 0.758 RESID 281 (F): N 117.034 117.034 112.597 4.437 RESID 281 (F): HA 4.046 4.046 4.559 -0.513 RESID 281 (F): C 177.395 177.395 177.193 0.202 RESID 281 (F): CA 61.843 61.843 58.177 3.666 RESID 281 (F): CB 39.057 39.057 40.319 -1.262 RESID 281 (F): H 7.797 7.797 7.438 0.359 RESID 282 (K): N 120.974 120.974 122.442 -1.468 RESID 282 (K): HA 5.024 5.024 4.575 0.449 RESID 282 (K): CA 57.912 57.912 57.982 -0.070 RESID 282 (K): CB 31.334 31.334 31.897 -0.563 RESID 282 (K): H 8.570 8.570 8.635 -0.065 RESID 283 (E): HA 4.251 4.251 4.171 0.080 RESID 283 (E): C 177.719 177.719 177.897 -0.178 RESID 283 (E): CA 58.107 58.107 58.690 -0.583 RESID 283 (E): CB 29.676 29.676 28.302 1.373 RESID 284 (C): N 115.390 115.390 118.332 -2.942 RESID 284 (C): HA 4.380 4.380 4.278 0.102 RESID 284 (C): C 172.561 172.561 176.021 -3.460 RESID 284 (C): CA 59.478 59.478 60.825 -1.347 RESID 284 (C): CB 28.969 28.969 27.479 1.490 RESID 284 (C): H 8.256 8.256 8.017 0.239 RESID 285 (G): N 104.599 104.599 109.470 -4.871 RESID 285 (G): C 171.719 171.719 173.805 -2.086 RESID 285 (G): CA 44.256 44.256 45.722 -1.466 RESID 285 (G): H 7.442 7.442 8.430 -0.988 RESID 286 (N): N 115.645 115.645 120.678 -5.033 RESID 286 (N): HA 4.846 4.846 4.843 0.003 RESID 286 (N): C 175.699 175.699 174.327 1.372 RESID 286 (N): CA 53.958 53.958 53.312 0.645 RESID 286 (N): CB 38.340 38.340 39.778 -1.438 RESID 286 (N): H 8.269 8.269 7.712 0.557 RESID 287 (V): N 127.952 127.952 119.167 8.785 RESID 287 (V): HA 3.695 3.695 4.572 -0.877 RESID 287 (V): C 175.170 175.170 175.024 0.146 RESID 287 (V): CA 62.414 62.414 61.444 0.970 RESID 287 (V): CB 33.631 33.631 34.972 -1.341 RESID 287 (V): H 8.543 8.543 8.502 0.041 RESID 288 (A): N 131.483 131.483 130.901 0.582 RESID 288 (A): HA 3.997 3.997 4.331 -0.334 RESID 288 (A): C 177.456 177.456 176.714 0.742 RESID 288 (A): CA 53.564 53.564 52.490 1.074 RESID 288 (A): CB 18.061 18.061 18.887 -0.827 RESID 288 (A): H 8.655 8.655 8.065 0.590 RESID 289 (H): N 114.051 114.051 115.738 -1.687 RESID 289 (H): HA 4.488 4.488 4.738 -0.250 RESID 289 (H): C 171.348 171.348 172.696 -1.348 RESID 289 (H): CA 55.454 55.454 55.957 -0.503 RESID 289 (H): CB 32.093 32.093 32.342 -0.249 RESID 289 (H): H 7.212 7.212 8.144 -0.932 RESID 290 (A): N 124.846 124.846 124.505 0.341 RESID 290 (A): HA 5.005 5.005 4.646 0.359 RESID 290 (A): C 174.099 174.099 174.881 -0.782 RESID 290 (A): CA 51.062 51.062 51.653 -0.591 RESID 290 (A): CB 22.636 22.636 22.628 0.008 RESID 290 (A): H 7.907 7.907 7.657 0.250 RESID 291 (D): N 118.737 118.737 118.131 0.606 RESID 291 (D): HA 4.819 4.819 4.739 0.080 RESID 291 (D): C 173.359 173.359 174.002 -0.643 RESID 291 (D): CA 53.586 53.586 53.605 -0.019 RESID 291 (D): CB 45.457 45.457 44.824 0.633 RESID 291 (D): H 8.679 8.679 8.635 0.044 RESID 292 (V): N 120.248 120.248 114.460 5.788 RESID 292 (V): HA 4.343 4.343 4.517 -0.174 RESID 292 (V): C 175.184 175.184 174.353 0.831 RESID 292 (V): CA 61.907 61.907 60.589 1.318 RESID 292 (V): CB 35.015 35.015 35.489 -0.473 RESID 292 (V): H 7.817 7.817 8.230 -0.413 RESID 293 (E): N 129.140 129.140 122.113 7.027 RESID 293 (E): HA 4.172 4.172 4.697 -0.525 RESID 293 (E): C 174.799 174.799 175.622 -0.823 RESID 293 (E): CA 57.115 57.115 55.676 1.439 RESID 293 (E): CB 29.614 29.614 30.564 -0.950 RESID 293 (E): H 8.873 8.873 8.338 0.535 RESID 294 (L): N 126.161 126.161 121.515 4.646 RESID 294 (L): HA 5.005 5.005 4.717 0.288 RESID 294 (L): C 177.922 177.922 176.068 1.854 RESID 294 (L): CA 52.857 52.857 53.660 -0.803 RESID 294 (L): CB 44.511 44.511 43.182 1.329 RESID 294 (L): H 8.577 8.577 8.140 0.437 RESID 295 (D): N 121.816 121.816 120.269 1.547 RESID 295 (D): HA 4.617 4.617 4.636 -0.019 RESID 295 (D): C 178.594 178.594 178.022 0.572 RESID 295 (D): CA 52.092 52.092 54.218 -2.126 RESID 295 (D): CB 40.970 40.970 43.254 -2.284 RESID 295 (D): H 8.946 8.946 8.484 0.462 RESID 296 (G): N 105.753 105.753 111.077 -5.324 RESID 296 (G): C 174.888 174.888 175.157 -0.269 RESID 296 (G): CA 46.632 46.632 46.371 0.261 RESID 296 (G): H 8.620 8.620 8.743 -0.123 RESID 297 (D): N 119.386 119.386 120.698 -1.312 RESID 297 (D): HA 4.892 4.892 4.506 0.386 RESID 297 (D): C 176.510 176.510 177.875 -1.365 RESID 297 (D): CA 53.998 53.998 53.474 0.524 RESID 297 (D): CB 41.832 41.832 40.422 1.410 RESID 297 (D): H 8.382 8.382 7.964 0.418 RESID 298 (G): N 108.803 108.803 108.987 -0.184 RESID 298 (G): C 173.448 173.448 175.851 -2.403 RESID 298 (G): CA 45.954 45.954 45.795 0.158 RESID 298 (G): H 8.296 8.296 7.902 0.394 RESID 299 (V): N 123.791 123.791 115.732 8.059 RESID 299 (V): HA 4.010 4.010 3.945 0.065 RESID 299 (V): C 175.904 175.904 176.340 -0.436 RESID 299 (V): CA 61.718 61.718 63.126 -1.408 RESID 299 (V): CB 32.150 32.150 31.974 0.176 RESID 299 (V): H 8.371 8.371 8.295 0.076 RESID 300 (S): N 119.975 119.975 113.651 6.324 RESID 300 (S): HA 4.707 4.707 4.284 0.423 RESID 300 (S): C 177.741 177.741 173.087 4.654 RESID 300 (S): CA 58.471 58.471 58.808 -0.337 RESID 300 (S): CB 63.660 63.660 63.328 0.332 RESID 300 (S): H 8.660 8.660 8.185 0.475 RESID 301 (T): N 117.522 117.522 112.637 4.885 RESID 301 (T): HA 4.457 4.457 4.632 -0.175 RESID 301 (T): C 176.867 176.867 173.790 3.077 RESID 301 (T): CA 62.090 62.090 61.030 1.060 RESID 301 (T): CB 70.195 70.195 71.119 -0.924 RESID 301 (T): H 8.780 8.780 8.111 0.669 RESID 302 (G): N 111.817 111.817 109.939 1.878 RESID 302 (G): C 172.472 172.472 174.985 -2.513 RESID 302 (G): CA 45.221 45.221 45.426 -0.205 RESID 302 (G): H 9.374 9.374 8.645 0.729 RESID 303 (S): N 113.609 113.609 118.266 -4.657 RESID 303 (S): HA 5.783 5.783 4.480 1.303 RESID 303 (S): C 172.913 172.913 174.421 -1.508 RESID 303 (S): CA 56.175 56.175 58.824 -2.649 RESID 303 (S): CB 65.255 65.255 63.001 2.254 RESID 303 (S): H 7.446 7.446 7.527 -0.081 RESID 304 (G): N 110.511 110.511 111.810 -1.299 RESID 304 (G): C 172.114 172.114 171.916 0.198 RESID 304 (G): CA 45.456 45.456 45.628 -0.172 RESID 304 (G): H 9.372 9.372 8.647 0.725 RESID 305 (T): N 114.043 114.043 115.863 -1.820 RESID 305 (T): HA 5.370 5.370 5.113 0.257 RESID 305 (T): C 173.358 173.358 173.081 0.277 RESID 305 (T): CA 60.382 60.382 62.119 -1.737 RESID 305 (T): CB 72.058 72.058 71.880 0.178 RESID 305 (T): H 8.749 8.749 8.190 0.559 RESID 306 (V): N 121.878 121.878 121.667 0.211 RESID 306 (V): HA 4.334 4.334 4.570 -0.236 RESID 306 (V): C 173.782 173.782 174.058 -0.276 RESID 306 (V): CA 60.893 60.893 59.920 0.973 RESID 306 (V): CB 34.654 34.654 33.603 1.051 RESID 306 (V): H 8.296 8.296 9.127 -0.831 RESID 307 (S): N 119.963 119.963 121.550 -1.587 RESID 307 (S): HA 5.085 5.085 4.777 0.308 RESID 307 (S): C 173.704 173.704 173.857 -0.153 RESID 307 (S): CA 55.881 55.881 58.768 -2.887 RESID 307 (S): CB 64.821 64.821 64.137 0.684 RESID 307 (S): H 8.612 8.612 8.404 0.208 RESID 308 (F): N 122.794 122.794 122.404 0.390 RESID 308 (F): HA 4.849 4.849 4.514 0.335 RESID 308 (F): C 175.685 175.685 176.926 -1.241 RESID 308 (F): CA 57.582 57.582 57.245 0.337 RESID 308 (F): CB 42.226 42.226 42.054 0.172 RESID 308 (F): H 8.774 8.774 8.641 0.133 RESID 309 (Y): N 118.692 118.692 121.823 -3.131 RESID 309 (Y): HA 4.360 4.360 4.227 0.133 RESID 309 (Y): C 175.916 175.916 175.795 0.121 RESID 309 (Y): CA 61.346 61.346 60.572 0.774 RESID 309 (Y): CB 38.808 38.808 38.548 0.260 RESID 309 (Y): H 8.017 8.017 8.214 -0.197 RESID 310 (D): N 119.062 119.062 115.589 3.473 RESID 310 (D): HA 5.041 5.041 4.877 0.164 RESID 310 (D): C 176.836 176.836 176.685 0.151 RESID 310 (D): CA 52.683 52.683 53.279 -0.596 RESID 310 (D): CB 44.104 44.104 41.829 2.275 RESID 310 (D): H 8.624 8.624 7.960 0.664 RESID 311 (I): N 127.591 127.591 122.836 4.755 RESID 311 (I): HA 4.000 4.000 3.885 0.115 RESID 311 (I): C 176.573 176.573 176.802 -0.229 RESID 311 (I): CA 62.739 62.739 64.621 -1.882 RESID 311 (I): CB 38.342 38.342 38.605 -0.263 RESID 311 (I): H 8.715 8.715 8.604 0.111 RESID 312 (K): N 122.127 122.127 118.738 3.389 RESID 312 (K): HA 4.099 4.099 4.080 0.019 RESID 312 (K): C 179.385 179.385 177.967 1.418 RESID 312 (K): CA 59.436 59.436 58.940 0.497 RESID 312 (K): CB 31.522 31.522 31.444 0.078 RESID 312 (K): H 8.771 8.771 8.291 0.480 RESID 313 (D): N 120.462 120.462 118.632 1.830 RESID 313 (D): HA 4.318 4.318 4.861 -0.543 RESID 313 (D): C 176.665 176.665 177.702 -1.037 RESID 313 (D): CA 56.269 56.269 55.147 1.122 RESID 313 (D): CB 40.393 40.393 42.265 -1.872 RESID 313 (D): H 7.497 7.497 7.795 -0.298 RESID 314 (L): N 120.966 120.966 122.241 -1.275 RESID 314 (L): HA 3.323 3.323 2.691 0.632 RESID 314 (L): C 178.254 178.254 177.575 0.679 RESID 314 (L): CA 58.940 58.940 58.204 0.736 RESID 314 (L): CB 40.961 40.961 41.741 -0.780 RESID 314 (L): H 6.796 6.796 7.823 -1.027 RESID 315 (H): N 116.437 116.437 115.118 1.319 RESID 315 (H): HA 4.218 4.218 4.296 -0.078 RESID 315 (H): C 178.165 178.165 177.691 0.474 RESID 315 (H): CA 59.444 59.444 59.317 0.127 RESID 315 (H): CB 29.267 29.267 29.865 -0.598 RESID 315 (H): H 7.763 7.763 7.668 0.095 RESID 316 (R): N 119.648 119.648 119.681 -0.033 RESID 316 (R): HA 4.077 4.077 4.130 -0.053 RESID 316 (R): C 178.106 178.106 178.063 0.043 RESID 316 (R): CA 59.167 59.167 58.971 0.196 RESID 316 (R): CB 30.209 30.209 30.203 0.007 RESID 316 (R): H 7.535 7.535 8.038 -0.503 RESID 317 (A): N 122.271 122.271 122.313 -0.042 RESID 317 (A): HA 4.664 4.664 4.204 0.460 RESID 317 (A): C 179.631 179.631 179.475 0.156 RESID 317 (A): CA 55.333 55.333 55.022 0.311 RESID 317 (A): CB 19.326 19.326 19.286 0.040 RESID 317 (A): H 8.093 8.093 8.279 -0.186 RESID 318 (I): N 117.899 117.899 114.763 3.136 RESID 318 (I): HA 3.546 3.546 3.922 -0.376 RESID 318 (I): C 177.860 177.860 177.698 0.162 RESID 318 (I): CA 65.722 65.722 64.473 1.249 RESID 318 (I): CB 38.656 38.656 37.464 1.192 RESID 318 (I): H 7.856 7.856 8.330 -0.474 RESID 319 (E): N 117.559 117.559 117.855 -0.296 RESID 319 (E): HA 3.981 3.981 4.219 -0.238 RESID 319 (E): C 178.569 178.569 177.191 1.378 RESID 319 (E): CA 59.117 59.117 57.935 1.181 RESID 319 (E): CB 29.743 29.743 29.172 0.570 RESID 319 (E): H 7.751 7.751 8.007 -0.256 RESID 320 (K): N 115.932 115.932 118.817 -2.885 RESID 320 (K): HA 3.954 3.954 4.110 -0.156 RESID 320 (K): C 178.029 178.029 177.844 0.185 RESID 320 (K): CA 58.287 58.287 57.435 0.852 RESID 320 (K): CB 33.204 33.204 33.004 0.200 RESID 320 (K): H 8.138 8.138 7.659 0.479 RESID 321 (Y): N 111.650 111.650 115.249 -3.599 RESID 321 (Y): HA 4.641 4.641 4.553 0.088 RESID 321 (Y): C 176.952 176.952 175.325 1.627 RESID 321 (Y): CA 60.163 60.163 59.107 1.056 RESID 321 (Y): CB 39.407 39.407 39.197 0.210 RESID 321 (Y): H 8.026 8.026 8.224 -0.198 RESID 322 (N): N 118.891 118.891 118.197 0.694 RESID 322 (N): HA 4.715 4.715 4.578 0.137 RESID 322 (N): C 176.755 176.755 176.366 0.389 RESID 322 (N): CA 56.550 56.550 54.999 1.551 RESID 322 (N): CB 38.690 38.690 38.555 0.135 RESID 322 (N): H 8.280 8.280 7.741 0.539 RESID 323 (G): N 117.951 117.951 113.471 4.480 RESID 323 (G): C 173.038 173.038 173.935 -0.897 RESID 323 (G): CA 45.729 45.729 45.232 0.497 RESID 323 (G): H 8.985 8.985 8.738 0.247 RESID 324 (Y): N 124.372 124.372 123.063 1.309 RESID 324 (Y): HA 4.426 4.426 4.885 -0.459 RESID 324 (Y): C 174.379 174.379 174.114 0.265 RESID 324 (Y): CA 58.062 58.062 56.916 1.146 RESID 324 (Y): CB 41.386 41.386 40.492 0.894 RESID 324 (Y): H 7.914 7.914 8.252 -0.338 RESID 325 (S): N 120.876 120.876 115.691 5.185 RESID 325 (S): HA 5.384 5.384 4.997 0.387 RESID 325 (S): C 173.776 173.776 172.988 0.788 RESID 325 (S): CA 56.680 56.680 56.983 -0.303 RESID 325 (S): CB 64.167 64.167 65.540 -1.373 RESID 325 (S): H 7.632 7.632 7.247 0.385 RESID 326 (I): N 124.535 124.535 124.680 -0.145 RESID 326 (I): HA 4.321 4.321 4.183 0.138 RESID 326 (I): C 174.606 174.606 175.160 -0.554 RESID 326 (I): CA 59.740 59.740 61.221 -1.480 RESID 326 (I): CB 40.124 40.124 39.875 0.249 RESID 326 (I): H 8.808 8.808 8.340 0.468 RESID 327 (E): N 124.750 124.750 121.272 3.478 RESID 327 (E): HA 3.776 3.776 4.032 -0.256 RESID 327 (E): C 175.857 175.857 175.453 0.404 RESID 327 (E): CA 57.053 57.053 57.334 -0.281 RESID 327 (E): CB 27.724 27.724 29.007 -1.283 RESID 327 (E): H 9.208 9.208 8.834 0.374 RESID 328 (G): N 104.063 104.063 105.220 -1.157 RESID 328 (G): C 173.704 173.704 172.986 0.718 RESID 328 (G): CA 45.264 45.264 45.295 -0.031 RESID 328 (G): H 8.218 8.218 7.886 0.332 RESID 329 (N): N 122.740 122.740 119.001 3.739 RESID 329 (N): HA 4.741 4.741 4.793 -0.052 RESID 329 (N): C 173.952 173.952 174.645 -0.693 RESID 329 (N): CA 51.900 51.900 52.231 -0.331 RESID 329 (N): CB 38.606 38.606 39.862 -1.256 RESID 329 (N): H 8.177 8.177 8.304 -0.127 RESID 330 (V): N 122.449 122.449 120.676 1.773 RESID 330 (V): HA 4.182 4.182 4.098 0.084 RESID 330 (V): C 176.850 176.850 176.399 0.451 RESID 330 (V): CA 62.411 62.411 62.930 -0.519 RESID 330 (V): CB 31.616 31.616 32.336 -0.720 RESID 330 (V): H 8.486 8.486 8.192 0.294 RESID 331 (L): N 128.505 128.505 130.262 -1.757 RESID 331 (L): HA 4.595 4.595 4.293 0.302 RESID 331 (L): C 176.869 176.869 175.867 1.002 RESID 331 (L): CA 55.864 55.864 55.742 0.122 RESID 331 (L): CB 42.605 42.605 42.382 0.223 RESID 331 (L): H 9.306 9.306 8.952 0.354 RESID 332 (D): N 123.937 123.937 123.618 0.319 RESID 332 (D): HA 5.207 5.207 5.420 -0.213 RESID 332 (D): C 175.510 175.510 174.925 0.585 RESID 332 (D): CA 52.698 52.698 53.227 -0.529 RESID 332 (D): CB 43.615 43.615 43.785 -0.169 RESID 332 (D): H 8.046 8.046 8.397 -0.351 RESID 333 (V): N 125.781 125.781 125.445 0.336 RESID 333 (V): HA 5.108 5.108 5.154 -0.046 RESID 333 (V): C 173.920 173.920 175.537 -1.617 RESID 333 (V): CA 61.360 61.360 61.022 0.338 RESID 333 (V): CB 34.667 34.667 34.380 0.287 RESID 333 (V): H 8.849 8.849 9.368 -0.519 RESID 334 (K): N 123.704 123.704 127.378 -3.674 RESID 334 (K): HA 4.779 4.779 4.799 -0.020 RESID 334 (K): C 175.297 175.297 174.453 0.844 RESID 334 (K): CA 54.057 54.057 54.945 -0.888 RESID 334 (K): CB 37.317 37.317 36.931 0.387 RESID 334 (K): H 8.488 8.488 9.095 -0.607 RESID 335 (S): N 115.337 115.337 113.725 1.612 RESID 335 (S): HA 4.561 4.561 4.807 -0.246 RESID 335 (S): C 175.109 175.109 173.938 1.171 RESID 335 (S): CA 58.691 58.691 57.199 1.492 RESID 335 (S): CB 63.513 63.513 65.569 -2.056 RESID 335 (S): H 8.855 8.855 8.257 0.598 RESID 336 (K): N 126.504 126.504 123.132 3.372 RESID 336 (K): HA 4.183 4.183 4.242 -0.059 RESID 336 (K): C 176.453 176.453 176.282 0.171 RESID 336 (K): CA 57.761 57.761 57.815 -0.054 RESID 336 (K): CB 33.776 33.776 32.938 0.838 RESID 336 (K): H 8.593 8.593 8.632 -0.039 RESID 337 (E): N 121.885 121.885 117.407 4.478 RESID 337 (E): HA 4.398 4.398 4.648 -0.250 RESID 337 (E): C 176.505 176.505 174.824 1.681 RESID 337 (E): CA 56.377 56.377 55.628 0.749 RESID 337 (E): CB 30.428 30.428 33.396 -2.968 RESID 337 (E): H 8.559 8.559 7.925 0.634 RESID 338 (S): N 117.544 117.544 115.131 2.413 RESID 338 (S): HA 4.468 4.468 4.824 -0.356 RESID 338 (S): C 174.613 174.613 172.823 1.790 RESID 338 (S): CA 58.407 58.407 57.992 0.415 RESID 338 (S): CB 63.833 63.833 63.603 0.230 RESID 338 (S): H 8.395 8.395 8.540 -0.145 RESID 339 (V): N 121.396 121.396 119.745 1.651 RESID 339 (V): HA 4.096 4.096 4.583 -0.487 RESID 339 (V): C 175.875 175.875 174.262 1.613 RESID 339 (V): CA 62.414 62.414 61.241 1.173 RESID 339 (V): CB 32.530 32.530 34.318 -1.788 RESID 339 (V): H 8.101 8.101 8.229 -0.128 RESID 340 (H): N 122.057 122.057 122.449 -0.392 RESID 340 (H): HA 4.697 4.697 4.827 -0.130 RESID 340 (H): CA 55.454 55.454 55.970 -0.516 RESID 340 (H): CB 29.823 29.823 32.014 -2.191 RESID 340 (H): H 8.418 8.418 8.569 -0.151 RESID 341 (N): HA 4.690 4.690 4.696 -0.006 RESID 341 (N): CA 53.004 53.004 52.302 0.702 RESID 341 (N): CB 38.889 38.889 41.989 -3.100 RESID 341 (N): H 8.230 8.230 8.268 -0.038 RESID 342 (H): N 114.997 114.997 118.449 -3.452 RESID 342 (H): HA 4.689 4.689 5.042 -0.353 RESID 342 (H): C 174.685 174.685 173.343 1.342 RESID 342 (H): CA 56.000 56.000 55.886 0.114 RESID 342 (H): CB 29.497 29.497 31.541 -2.044 RESID 342 (H): H 7.931 7.931 8.753 -0.822 RESID 343 (S): N 117.719 117.719 118.792 -1.073 RESID 343 (S): HA 4.713 4.713 4.272 0.441 RESID 343 (S): C 174.201 174.201 173.656 0.545 RESID 343 (S): CA 58.170 58.170 57.448 0.722 RESID 343 (S): CB 64.034 64.034 65.805 -1.771 RESID 343 (S): H 8.453 8.453 8.318 0.135 RESID 344 (D): N 122.534 122.534 122.463 0.071 RESID 344 (D): HA 4.620 4.620 4.511 0.109 RESID 344 (D): C 176.646 176.646 176.762 -0.116 RESID 344 (D): CA 54.865 54.865 53.828 1.037 RESID 344 (D): CB 41.186 41.186 41.206 -0.020 RESID 344 (D): H 8.493 8.493 8.328 0.165 RESID 345 (G): N 108.984 108.984 107.710 1.274 RESID 345 (G): C 174.009 174.009 172.983 1.026 RESID 345 (G): CA 45.311 45.311 44.322 0.989 RESID 345 (G): H 8.333 8.333 7.621 0.712 RESID 346 (D): N 120.258 120.258 119.520 0.738 RESID 346 (D): HA 4.625 4.625 4.800 -0.175 RESID 346 (D): C 176.036 176.036 174.233 1.803 RESID 346 (D): CA 54.404 54.404 54.005 0.399 RESID 346 (D): CB 41.245 41.245 42.049 -0.804 RESID 346 (D): H 8.184 8.184 8.090 0.094 RESID 347 (D): N 120.309 120.309 122.861 -2.552 RESID 347 (D): HA 4.620 4.620 5.189 -0.569 RESID 347 (D): C 176.037 176.037 174.066 1.971 RESID 347 (D): CA 54.339 54.339 53.533 0.806 RESID 347 (D): CB 40.920 40.920 43.199 -2.279 RESID 347 (D): H 8.366 8.366 8.553 -0.187 RESID 348 (V): N 119.000 119.000 121.271 -2.271 RESID 348 (V): HA 4.131 4.131 4.503 -0.371 RESID 348 (V): C 175.657 175.657 173.500 2.157 RESID 348 (V): CA 62.011 62.011 62.115 -0.104 RESID 348 (V): CB 32.924 32.924 34.198 -1.274 RESID 348 (V): H 7.953 7.953 8.551 -0.598 RESID 349 (D): N 123.953 123.953 126.901 -2.948 RESID 349 (D): HA 4.627 4.627 4.861 -0.234 RESID 349 (D): C 175.592 175.592 174.175 1.417 RESID 349 (D): CA 54.263 54.263 53.690 0.573 RESID 349 (D): CB 41.188 41.188 43.127 -1.939 RESID 349 (D): H 8.389 8.389 8.568 -0.179 RESID 350 (I): N 122.861 122.861 123.309 -0.448 RESID 350 (I): HA 4.444 4.444 4.616 -0.172 RESID 350 (I): CA 58.382 58.382 59.603 -1.221 RESID 350 (I): CB 38.699 38.699 39.798 -1.099 RESID 350 (I): H 8.039 8.039 8.451 -0.412 RESID 351 (P): HA 4.410 4.410 4.793 -0.383 RESID 351 (P): C 176.898 176.898 175.311 1.587 RESID 351 (P): CA 63.021 63.021 62.546 0.475 RESID 351 (P): CB 32.127 32.127 32.553 -0.426 RESID 352 (M): N 121.346 121.346 119.388 1.958 RESID 352 (M): HA 4.477 4.477 4.915 -0.438 RESID 352 (M): C 176.030 176.030 174.478 1.552 RESID 352 (M): CA 55.216 55.216 55.652 -0.436 RESID 352 (M): CB 33.310 33.310 34.576 -1.266 RESID 352 (M): H 8.498 8.498 8.284 0.214 RESID 353 (D): N 121.843 121.843 121.356 0.487 RESID 353 (D): HA 4.620 4.620 4.730 -0.110 RESID 353 (D): C 175.777 175.777 176.383 -0.606 RESID 353 (D): CA 54.312 54.312 54.190 0.123 RESID 353 (D): CB 41.331 41.331 41.171 0.160 RESID 353 (D): H 8.370 8.370 8.500 -0.130 RESID 354 (D): N 121.165 121.165 123.710 -2.545 RESID 354 (D): HA 4.629 4.629 4.693 -0.064 RESID 354 (D): C 176.066 176.066 176.121 -0.055 RESID 354 (D): CA 53.996 53.996 54.052 -0.056 RESID 354 (D): CB 41.084 41.084 39.782 1.302 RESID 354 (D): H 8.337 8.337 8.186 0.151 RESID 355 (S): N 117.366 117.366 117.427 -0.061 RESID 355 (S): HA 4.696 4.696 4.477 0.219 RESID 355 (S): CA 56.639 56.639 57.255 -0.616 RESID 355 (S): CB 63.179 63.179 63.505 -0.326 RESID 355 (S): H 8.238 8.238 7.655 0.583 RESID 356 (P): HA 4.484 4.484 4.766 -0.282 RESID 356 (P): C 176.944 176.944 175.704 1.240 RESID 356 (P): CA 63.156 63.156 62.785 0.371 RESID 356 (P): CB 32.041 32.041 32.070 -0.029 RESID 357 (V): N 120.070 120.070 117.778 2.292 RESID 357 (V): HA 4.129 4.129 3.803 0.326 RESID 357 (V): C 175.274 175.274 175.450 -0.176 RESID 357 (V): CA 62.292 62.292 62.776 -0.484 RESID 357 (V): CB 32.704 32.704 31.292 1.412 RESID 357 (V): H 8.255 8.255 8.390 -0.135 N HA C CA CB H RESID 262 (E): -4.347 0.245 2.270 -1.185 0.274 0.206 RESID 263 (V): -2.028 0.121 0.810 -0.424 -1.389 0.001 RESID 264 (I): 0.192 0.191 -0.311 -1.316 -0.039 0.192 RESID 265 (V): 7.391 0.011 -0.595 -0.533 -0.305 -0.212 RESID 266 (K): -2.353 0.582 1.117 -0.800 4.178 1.138 RESID 267 (N): -2.088 -0.371 1.480 0.339 -2.409 -0.013 RESID 268 (L): -5.011 -0.291 ----- -0.393 0.514 1.062 RESID 269 (P): ----- -0.158 0.563 0.579 -1.395 ----- RESID 270 (A): 4.666 -0.149 -1.687 0.715 -0.163 0.469 RESID 271 (S): -4.407 -0.109 0.579 -0.944 -0.451 -0.099 RESID 272 (V): 1.783 -0.271 -0.251 2.363 -1.859 -0.209 RESID 273 (N): -0.125 0.202 -0.321 -1.821 -0.917 -1.238 RESID 274 (W): -6.970 -0.216 -0.432 0.650 -1.757 -0.360 RESID 275 (Q): 4.257 0.167 0.172 1.595 -0.185 -1.251 RESID 276 (A): -1.051 0.138 0.609 -0.057 0.504 0.261 RESID 277 (L): -0.111 0.029 -0.147 -0.077 -0.235 0.282 RESID 278 (K): 0.354 -0.251 -0.900 0.964 -0.067 0.345 RESID 279 (D): -1.567 0.023 0.252 0.597 -0.033 0.235 RESID 280 (I): 2.438 0.247 3.197 0.865 1.628 0.758 RESID 281 (F): 4.437 -0.513 0.202 3.666 -1.262 0.359 RESID 282 (K): -1.468 0.449 ----- -0.070 -0.563 -0.065 RESID 283 (E): ----- 0.080 -0.178 -0.583 1.373 ----- RESID 284 (C): -2.942 0.102 -3.460 -1.347 1.490 0.239 RESID 285 (G): -4.871 ----- -2.086 -1.466 ----- -0.988 RESID 286 (N): -5.033 0.003 1.372 0.645 -1.438 0.557 RESID 287 (V): 8.785 -0.877 0.146 0.970 -1.341 0.041 RESID 288 (A): 0.582 -0.334 0.742 1.074 -0.827 0.590 RESID 289 (H): -1.687 -0.250 -1.348 -0.503 -0.249 -0.932 RESID 290 (A): 0.341 0.359 -0.782 -0.591 0.008 0.250 RESID 291 (D): 0.606 0.080 -0.643 -0.019 0.633 0.044 RESID 292 (V): 5.788 -0.174 0.831 1.318 -0.473 -0.413 RESID 293 (E): 7.027 -0.525 -0.823 1.439 -0.950 0.535 RESID 294 (L): 4.646 0.288 1.854 -0.803 1.329 0.437 RESID 295 (D): 1.547 -0.019 0.572 -2.126 -2.284 0.462 RESID 296 (G): -5.324 ----- -0.269 0.261 ----- -0.123 RESID 297 (D): -1.312 0.386 -1.365 0.524 1.410 0.418 RESID 298 (G): -0.184 ----- -2.403 0.158 ----- 0.394 RESID 299 (V): 8.059 0.065 -0.436 -1.408 0.176 0.076 RESID 300 (S): 6.324 0.423 4.654 -0.337 0.332 0.475 RESID 301 (T): 4.885 -0.175 3.077 1.060 -0.924 0.669 RESID 302 (G): 1.878 ----- -2.513 -0.205 ----- 0.729 RESID 303 (S): -4.657 1.303 -1.508 -2.649 2.254 -0.081 RESID 304 (G): -1.299 ----- 0.198 -0.172 ----- 0.725 RESID 305 (T): -1.820 0.257 0.277 -1.737 0.178 0.559 RESID 306 (V): 0.211 -0.236 -0.276 0.973 1.051 -0.831 RESID 307 (S): -1.587 0.308 -0.153 -2.887 0.684 0.208 RESID 308 (F): 0.390 0.335 -1.241 0.337 0.172 0.133 RESID 309 (Y): -3.131 0.133 0.121 0.774 0.260 -0.197 RESID 310 (D): 3.473 0.164 0.151 -0.596 2.275 0.664 RESID 311 (I): 4.755 0.115 -0.229 -1.882 -0.263 0.111 RESID 312 (K): 3.389 0.019 1.418 0.497 0.078 0.480 RESID 313 (D): 1.830 -0.543 -1.037 1.122 -1.872 -0.298 RESID 314 (L): -1.275 0.632 0.679 0.736 -0.780 -1.027 RESID 315 (H): 1.319 -0.078 0.474 0.127 -0.598 0.095 RESID 316 (R): -0.033 -0.053 0.043 0.196 0.007 -0.503 RESID 317 (A): -0.042 0.460 0.156 0.311 0.040 -0.186 RESID 318 (I): 3.136 -0.376 0.162 1.249 1.192 -0.474 RESID 319 (E): -0.296 -0.238 1.378 1.181 0.570 -0.256 RESID 320 (K): -2.885 -0.156 0.185 0.852 0.200 0.479 RESID 321 (Y): -3.599 0.088 1.627 1.056 0.210 -0.198 RESID 322 (N): 0.694 0.137 0.389 1.551 0.135 0.539 RESID 323 (G): 4.480 ----- -0.897 0.497 ----- 0.247 RESID 324 (Y): 1.309 -0.459 0.265 1.146 0.894 -0.338 RESID 325 (S): 5.185 0.387 0.788 -0.303 -1.373 0.385 RESID 326 (I): -0.145 0.138 -0.554 -1.480 0.249 0.468 RESID 327 (E): 3.478 -0.256 0.404 -0.281 -1.283 0.374 RESID 328 (G): -1.157 ----- 0.718 -0.031 ----- 0.332 RESID 329 (N): 3.739 -0.052 -0.693 -0.331 -1.256 -0.127 RESID 330 (V): 1.773 0.084 0.451 -0.519 -0.720 0.294 RESID 331 (L): -1.757 0.302 1.002 0.122 0.223 0.354 RESID 332 (D): 0.319 -0.213 0.585 -0.529 -0.169 -0.351 RESID 333 (V): 0.336 -0.046 -1.617 0.338 0.287 -0.519 RESID 334 (K): -3.674 -0.020 0.844 -0.888 0.387 -0.607 RESID 335 (S): 1.612 -0.246 1.171 1.492 -2.056 0.598 RESID 336 (K): 3.372 -0.059 0.171 -0.054 0.838 -0.039 RESID 337 (E): 4.478 -0.250 1.681 0.749 -2.968 0.634 RESID 338 (S): 2.413 -0.356 1.790 0.415 0.230 -0.145 RESID 339 (V): 1.651 -0.487 1.613 1.173 -1.788 -0.128 RESID 340 (H): -0.392 -0.130 ----- -0.516 -2.191 -0.151 RESID 341 (N): ----- -0.006 ----- 0.702 -3.100 -0.038 RESID 342 (H): -3.452 -0.353 1.342 0.114 -2.044 -0.822 RESID 343 (S): -1.073 0.441 0.545 0.722 -1.771 0.135 RESID 344 (D): 0.071 0.109 -0.116 1.037 -0.020 0.165 RESID 345 (G): 1.274 ----- 1.026 0.989 ----- 0.712 RESID 346 (D): 0.738 -0.175 1.803 0.399 -0.804 0.094 RESID 347 (D): -2.552 -0.569 1.971 0.806 -2.279 -0.187 RESID 348 (V): -2.271 -0.371 2.157 -0.104 -1.274 -0.598 RESID 349 (D): -2.948 -0.234 1.417 0.573 -1.939 -0.179 RESID 350 (I): -0.448 -0.172 ----- -1.221 -1.099 -0.412 RESID 351 (P): ----- -0.383 1.587 0.475 -0.426 ----- RESID 352 (M): 1.958 -0.438 1.552 -0.436 -1.266 0.214 RESID 353 (D): 0.487 -0.110 -0.606 0.123 0.160 -0.130 RESID 354 (D): -2.545 -0.064 -0.055 -0.056 1.302 0.151 RESID 355 (S): -0.061 0.219 ----- -0.616 -0.326 0.583 RESID 356 (P): ----- -0.282 1.240 0.371 -0.029 ----- RESID 357 (V): 2.292 0.326 -0.176 -0.484 1.412 -0.135 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 91 Average Difference: -0.441 +/- 3.265 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 104 Average Difference: -0.021 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 91 Average Difference: -0.314 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 97 Average Difference: -0.078 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 89 Average Difference: 0.291 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 92 Average Difference: -0.066 +/- 0.483 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.422 -0.154 RESID 261 (S): CA 58.056 58.056 57.804 0.252 RESID 261 (S): CB 64.198 64.198 64.280 -0.082 RESID 262 (E): N 122.466 122.466 121.885 0.581 RESID 262 (E): HA 5.306 5.306 5.412 -0.106 RESID 262 (E): C 176.146 176.146 173.941 2.205 RESID 262 (E): CA 55.340 55.340 56.135 -0.795 RESID 262 (E): CB 33.413 33.413 33.826 -0.413 RESID 262 (E): H 8.517 8.517 7.982 0.535 RESID 263 (V): N 116.297 116.297 119.164 -2.867 RESID 263 (V): HA 4.961 4.961 5.176 -0.215 RESID 263 (V): C 174.278 174.278 173.667 0.611 RESID 263 (V): CA 59.126 59.126 59.576 -0.450 RESID 263 (V): CB 33.779 33.779 35.604 -1.825 RESID 263 (V): H 9.133 9.133 9.370 -0.237 RESID 264 (I): N 121.990 121.990 121.643 0.347 RESID 264 (I): HA 4.815 4.815 4.954 -0.139 RESID 264 (I): C 174.622 174.622 175.155 -0.533 RESID 264 (I): CA 58.793 58.793 59.675 -0.882 RESID 264 (I): CB 40.049 40.049 40.967 -0.918 RESID 264 (I): H 9.118 9.118 8.846 0.272 RESID 265 (V): N 128.300 128.300 122.182 6.118 RESID 265 (V): HA 5.080 5.080 5.016 0.064 RESID 265 (V): C 173.923 173.923 175.009 -1.086 RESID 265 (V): CA 60.044 60.044 59.998 0.046 RESID 265 (V): CB 33.882 33.882 33.499 0.383 RESID 265 (V): H 8.946 8.946 9.059 -0.113 RESID 266 (K): N 124.310 124.310 127.271 -2.961 RESID 266 (K): HA 5.244 5.244 4.590 0.654 RESID 266 (K): C 175.941 175.941 175.204 0.737 RESID 266 (K): CA 54.595 54.595 56.492 -1.897 RESID 266 (K): CB 36.287 36.287 31.937 4.350 RESID 266 (K): H 9.313 9.313 8.319 0.994 RESID 267 (N): N 114.896 114.896 119.303 -4.407 RESID 267 (N): HA 4.374 4.374 4.681 -0.307 RESID 267 (N): C 176.057 176.057 174.120 1.937 RESID 267 (N): CA 53.649 53.649 53.761 -0.112 RESID 267 (N): CB 37.770 37.770 39.814 -2.044 RESID 267 (N): H 8.292 8.292 8.459 -0.167 RESID 268 (L): N 118.978 118.978 123.572 -4.594 RESID 268 (L): HA 4.108 4.108 4.497 -0.389 RESID 268 (L): CA 53.461 53.461 53.620 -0.160 RESID 268 (L): CB 42.731 42.731 41.692 1.039 RESID 268 (L): H 9.053 9.053 8.144 0.909 RESID 269 (P): HA 4.446 4.446 4.619 -0.173 RESID 269 (P): C 178.123 178.123 177.429 0.694 RESID 269 (P): CA 62.348 62.348 62.040 0.308 RESID 269 (P): CB 31.766 31.766 32.625 -0.859 RESID 270 (A): N 126.727 126.727 120.635 6.092 RESID 270 (A): HA 3.971 3.971 4.223 -0.252 RESID 270 (A): C 177.118 177.118 178.527 -1.409 RESID 270 (A): CA 54.690 54.690 54.021 0.669 RESID 270 (A): CB 18.042 18.042 18.279 -0.237 RESID 270 (A): H 8.991 8.991 8.400 0.591 RESID 271 (S): N 108.301 108.301 112.499 -4.198 RESID 271 (S): HA 4.171 4.171 4.301 -0.130 RESID 271 (S): C 175.441 175.441 175.144 0.297 RESID 271 (S): CA 58.570 58.570 60.060 -1.490 RESID 271 (S): CB 62.829 62.829 63.514 -0.685 RESID 271 (S): H 7.685 7.685 7.973 -0.288 RESID 272 (V): N 123.305 123.305 121.358 1.947 RESID 272 (V): HA 3.777 3.777 4.064 -0.287 RESID 272 (V): C 174.279 174.279 174.089 0.190 RESID 272 (V): CA 63.763 63.763 62.173 1.590 RESID 272 (V): CB 31.343 31.343 32.839 -1.496 RESID 272 (V): H 7.331 7.331 7.665 -0.334 RESID 273 (N): N 126.197 126.197 126.237 -0.040 RESID 273 (N): HA 4.975 4.975 4.980 -0.005 RESID 273 (N): C 176.019 176.019 175.973 0.046 RESID 273 (N): CA 50.787 50.787 52.410 -1.623 RESID 273 (N): CB 39.270 39.270 41.482 -2.212 RESID 273 (N): H 7.378 7.378 8.306 -0.928 RESID 274 (W): N 118.287 118.287 123.754 -5.467 RESID 274 (W): HA 3.981 3.981 4.149 -0.168 RESID 274 (W): C 176.644 176.644 177.003 -0.359 RESID 274 (W): CA 61.017 61.017 61.896 -0.879 RESID 274 (W): CB 27.390 27.390 29.339 -1.949 RESID 274 (W): H 8.812 8.812 9.026 -0.214 RESID 275 (Q): N 122.205 122.205 118.216 3.989 RESID 275 (Q): HA 3.179 3.179 3.050 0.129 RESID 275 (Q): C 177.836 177.836 177.799 0.037 RESID 275 (Q): CA 59.238 59.238 58.292 0.946 RESID 275 (Q): CB 27.180 27.180 27.769 -0.589 RESID 275 (Q): H 6.826 6.826 8.209 -1.383 RESID 276 (A): N 122.157 122.157 122.662 -0.505 RESID 276 (A): HA 4.154 4.154 3.994 0.160 RESID 276 (A): C 179.907 179.907 179.343 0.564 RESID 276 (A): CA 54.336 54.336 54.519 -0.183 RESID 276 (A): CB 18.551 18.551 18.134 0.416 RESID 276 (A): H 7.716 7.716 7.515 0.201 RESID 277 (L): N 119.644 119.644 119.713 -0.069 RESID 277 (L): HA 3.930 3.930 3.953 -0.023 RESID 277 (L): C 178.144 178.144 178.369 -0.225 RESID 277 (L): CA 57.713 57.713 57.612 0.101 RESID 277 (L): CB 41.636 41.636 41.967 -0.331 RESID 277 (L): H 8.380 8.380 8.197 0.183 RESID 278 (K): N 118.856 118.856 118.835 0.021 RESID 278 (K): HA 3.649 3.649 3.838 -0.189 RESID 278 (K): C 177.396 177.396 178.313 -0.917 RESID 278 (K): CA 60.681 60.681 59.791 0.890 RESID 278 (K): CB 32.020 32.020 31.804 0.216 RESID 278 (K): H 8.093 8.093 7.911 0.182 RESID 279 (D): N 117.543 117.543 118.597 -1.054 RESID 279 (D): HA 4.394 4.394 4.318 0.076 RESID 279 (D): C 178.768 178.768 178.502 0.266 RESID 279 (D): CA 57.440 57.440 56.892 0.548 RESID 279 (D): CB 40.328 40.328 40.406 -0.078 RESID 279 (D): H 7.878 7.878 7.362 0.516 RESID 280 (I): N 119.942 119.942 118.531 1.411 RESID 280 (I): HA 3.713 3.713 3.352 0.361 RESID 280 (I): C 178.626 178.626 176.173 2.453 RESID 280 (I): CA 64.997 64.997 63.962 1.035 RESID 280 (I): CB 38.933 38.933 37.421 1.512 RESID 280 (I): H 8.019 8.019 7.353 0.666 RESID 281 (F): N 117.034 117.034 112.818 4.216 RESID 281 (F): HA 4.046 4.046 4.365 -0.319 RESID 281 (F): C 177.395 177.395 177.147 0.248 RESID 281 (F): CA 61.843 61.843 58.242 3.601 RESID 281 (F): CB 39.057 39.057 40.371 -1.314 RESID 281 (F): H 7.797 7.797 7.437 0.360 RESID 282 (K): N 120.974 120.974 122.442 -1.468 RESID 282 (K): HA 5.024 5.024 4.530 0.494 RESID 282 (K): CA 57.912 57.912 57.929 -0.017 RESID 282 (K): CB 31.334 31.334 31.580 -0.246 RESID 282 (K): H 8.570 8.570 8.588 -0.018 RESID 283 (E): HA 4.251 4.251 4.114 0.137 RESID 283 (E): C 177.719 177.719 177.548 0.171 RESID 283 (E): CA 58.107 58.107 58.863 -0.756 RESID 283 (E): CB 29.676 29.676 28.686 0.990 RESID 284 (C): N 115.390 115.390 116.843 -1.453 RESID 284 (C): HA 4.380 4.380 4.295 0.085 RESID 284 (C): C 172.561 172.561 176.255 -3.694 RESID 284 (C): CA 59.478 59.478 60.315 -0.837 RESID 284 (C): CB 28.969 28.969 28.105 0.864 RESID 284 (C): H 8.256 8.256 8.039 0.217 RESID 285 (G): N 104.599 104.599 109.503 -4.904 RESID 285 (G): C 171.719 171.719 174.341 -2.622 RESID 285 (G): CA 44.256 44.256 45.898 -1.642 RESID 285 (G): H 7.442 7.442 8.437 -0.995 RESID 286 (N): N 115.645 115.645 120.825 -5.180 RESID 286 (N): HA 4.846 4.846 4.911 -0.065 RESID 286 (N): C 175.699 175.699 174.229 1.470 RESID 286 (N): CA 53.958 53.958 53.138 0.820 RESID 286 (N): CB 38.340 38.340 39.745 -1.405 RESID 286 (N): H 8.269 8.269 7.919 0.350 RESID 287 (V): N 127.952 127.952 118.558 9.394 RESID 287 (V): HA 3.695 3.695 4.496 -0.801 RESID 287 (V): C 175.170 175.170 175.131 0.039 RESID 287 (V): CA 62.414 62.414 61.547 0.867 RESID 287 (V): CB 33.631 33.631 34.763 -1.132 RESID 287 (V): H 8.543 8.543 8.521 0.022 RESID 288 (A): N 131.483 131.483 131.132 0.351 RESID 288 (A): HA 3.997 3.997 4.341 -0.344 RESID 288 (A): C 177.456 177.456 176.395 1.061 RESID 288 (A): CA 53.564 53.564 51.993 1.571 RESID 288 (A): CB 18.061 18.061 19.406 -1.345 RESID 288 (A): H 8.655 8.655 7.900 0.755 RESID 289 (H): N 114.051 114.051 116.698 -2.647 RESID 289 (H): HA 4.488 4.488 4.829 -0.341 RESID 289 (H): C 171.348 171.348 172.784 -1.436 RESID 289 (H): CA 55.454 55.454 56.145 -0.692 RESID 289 (H): CB 32.093 32.093 32.942 -0.849 RESID 289 (H): H 7.212 7.212 7.902 -0.690 RESID 290 (A): N 124.846 124.846 124.825 0.021 RESID 290 (A): HA 5.005 5.005 4.258 0.747 RESID 290 (A): C 174.099 174.099 174.675 -0.576 RESID 290 (A): CA 51.062 51.062 51.587 -0.525 RESID 290 (A): CB 22.636 22.636 22.049 0.588 RESID 290 (A): H 7.907 7.907 7.450 0.457 RESID 291 (D): N 118.737 118.737 118.422 0.315 RESID 291 (D): HA 4.819 4.819 4.723 0.096 RESID 291 (D): C 173.359 173.359 174.067 -0.708 RESID 291 (D): CA 53.586 53.586 53.787 -0.201 RESID 291 (D): CB 45.457 45.457 44.457 1.000 RESID 291 (D): H 8.679 8.679 8.564 0.115 RESID 292 (V): N 120.248 120.248 119.962 0.286 RESID 292 (V): HA 4.343 4.343 4.261 0.082 RESID 292 (V): C 175.184 175.184 174.187 0.997 RESID 292 (V): CA 61.907 61.907 62.177 -0.270 RESID 292 (V): CB 35.015 35.015 35.033 -0.018 RESID 292 (V): H 7.817 7.817 8.305 -0.488 RESID 293 (E): N 129.140 129.140 126.140 3.000 RESID 293 (E): HA 4.172 4.172 4.678 -0.506 RESID 293 (E): C 174.799 174.799 174.939 -0.140 RESID 293 (E): CA 57.115 57.115 54.867 2.248 RESID 293 (E): CB 29.614 29.614 32.529 -2.915 RESID 293 (E): H 8.873 8.873 8.845 0.028 RESID 294 (L): N 126.161 126.161 125.187 0.974 RESID 294 (L): HA 5.005 5.005 4.481 0.524 RESID 294 (L): C 177.922 177.922 176.858 1.064 RESID 294 (L): CA 52.857 52.857 53.940 -1.083 RESID 294 (L): CB 44.511 44.511 42.766 1.745 RESID 294 (L): H 8.577 8.577 8.530 0.047 RESID 295 (D): N 121.816 121.816 122.993 -1.177 RESID 295 (D): HA 4.617 4.617 4.675 -0.058 RESID 295 (D): C 178.594 178.594 177.675 0.919 RESID 295 (D): CA 52.092 52.092 54.436 -2.344 RESID 295 (D): CB 40.970 40.970 43.752 -2.782 RESID 295 (D): H 8.946 8.946 8.670 0.276 RESID 296 (G): N 105.753 105.753 111.955 -6.202 RESID 296 (G): C 174.888 174.888 175.361 -0.473 RESID 296 (G): CA 46.632 46.632 46.455 0.178 RESID 296 (G): H 8.620 8.620 8.792 -0.172 RESID 297 (D): N 119.386 119.386 121.246 -1.860 RESID 297 (D): HA 4.892 4.892 4.589 0.303 RESID 297 (D): C 176.510 176.510 177.066 -0.556 RESID 297 (D): CA 53.998 53.998 54.393 -0.395 RESID 297 (D): CB 41.832 41.832 40.946 0.886 RESID 297 (D): H 8.382 8.382 8.131 0.251 RESID 298 (G): N 108.803 108.803 108.366 0.437 RESID 298 (G): C 173.448 173.448 173.766 -0.318 RESID 298 (G): CA 45.954 45.954 45.311 0.643 RESID 298 (G): H 8.296 8.296 7.991 0.305 RESID 299 (V): N 123.791 123.791 120.090 3.701 RESID 299 (V): HA 4.010 4.010 4.369 -0.359 RESID 299 (V): C 175.904 175.904 175.043 0.861 RESID 299 (V): CA 61.718 61.718 61.030 0.688 RESID 299 (V): CB 32.150 32.150 35.238 -3.088 RESID 299 (V): H 8.371 8.371 7.615 0.756 RESID 300 (S): N 119.975 119.975 122.350 -2.375 RESID 300 (S): HA 4.707 4.707 4.617 0.090 RESID 300 (S): C 177.741 177.741 174.420 3.321 RESID 300 (S): CA 58.471 58.471 58.217 0.254 RESID 300 (S): CB 63.660 63.660 64.015 -0.355 RESID 300 (S): H 8.660 8.660 8.708 -0.048 RESID 301 (T): N 117.522 117.522 116.682 0.840 RESID 301 (T): HA 4.457 4.457 4.374 0.083 RESID 301 (T): C 176.867 176.867 175.179 1.688 RESID 301 (T): CA 62.090 62.090 61.879 0.211 RESID 301 (T): CB 70.195 70.195 68.600 1.595 RESID 301 (T): H 8.780 8.780 8.362 0.418 RESID 302 (G): N 111.817 111.817 111.965 -0.148 RESID 302 (G): C 172.472 172.472 174.717 -2.245 RESID 302 (G): CA 45.221 45.221 45.628 -0.407 RESID 302 (G): H 9.374 9.374 8.183 1.191 RESID 303 (S): N 113.609 113.609 117.753 -4.144 RESID 303 (S): HA 5.783 5.783 4.525 1.258 RESID 303 (S): C 172.913 172.913 174.363 -1.450 RESID 303 (S): CA 56.175 56.175 59.259 -3.084 RESID 303 (S): CB 65.255 65.255 63.152 2.103 RESID 303 (S): H 7.446 7.446 7.961 -0.515 RESID 304 (G): N 110.511 110.511 112.546 -2.035 RESID 304 (G): C 172.114 172.114 172.835 -0.721 RESID 304 (G): CA 45.456 45.456 44.364 1.092 RESID 304 (G): H 9.372 9.372 7.929 1.443 RESID 305 (T): N 114.043 114.043 114.106 -0.063 RESID 305 (T): HA 5.370 5.370 5.160 0.210 RESID 305 (T): C 173.358 173.358 174.434 -1.076 RESID 305 (T): CA 60.382 60.382 60.528 -0.146 RESID 305 (T): CB 72.058 72.058 70.106 1.952 RESID 305 (T): H 8.749 8.749 7.949 0.800 RESID 306 (V): N 121.878 121.878 121.653 0.225 RESID 306 (V): HA 4.334 4.334 4.326 0.008 RESID 306 (V): C 173.782 173.782 173.798 -0.016 RESID 306 (V): CA 60.893 60.893 61.542 -0.649 RESID 306 (V): CB 34.654 34.654 35.193 -0.539 RESID 306 (V): H 8.296 8.296 9.093 -0.797 RESID 307 (S): N 119.963 119.963 118.360 1.603 RESID 307 (S): HA 5.085 5.085 5.206 -0.121 RESID 307 (S): C 173.704 173.704 173.241 0.463 RESID 307 (S): CA 55.881 55.881 55.929 -0.048 RESID 307 (S): CB 64.821 64.821 65.252 -0.431 RESID 307 (S): H 8.612 8.612 8.713 -0.101 RESID 308 (F): N 122.794 122.794 126.962 -4.168 RESID 308 (F): HA 4.849 4.849 4.366 0.483 RESID 308 (F): C 175.685 175.685 177.102 -1.417 RESID 308 (F): CA 57.582 57.582 58.169 -0.587 RESID 308 (F): CB 42.226 42.226 41.386 0.840 RESID 308 (F): H 8.774 8.774 8.008 0.766 RESID 309 (Y): N 118.692 118.692 122.034 -3.342 RESID 309 (Y): HA 4.360 4.360 4.319 0.041 RESID 309 (Y): C 175.916 175.916 175.778 0.138 RESID 309 (Y): CA 61.346 61.346 60.230 1.116 RESID 309 (Y): CB 38.808 38.808 38.688 0.120 RESID 309 (Y): H 8.017 8.017 8.192 -0.175 RESID 310 (D): N 119.062 119.062 114.791 4.271 RESID 310 (D): HA 5.041 5.041 4.851 0.190 RESID 310 (D): C 176.836 176.836 176.653 0.183 RESID 310 (D): CA 52.683 52.683 53.534 -0.851 RESID 310 (D): CB 44.104 44.104 42.536 1.568 RESID 310 (D): H 8.624 8.624 7.939 0.685 RESID 311 (I): N 127.591 127.591 122.812 4.779 RESID 311 (I): HA 4.000 4.000 3.756 0.244 RESID 311 (I): C 176.573 176.573 176.631 -0.058 RESID 311 (I): CA 62.739 62.739 63.992 -1.253 RESID 311 (I): CB 38.342 38.342 38.185 0.157 RESID 311 (I): H 8.715 8.715 8.788 -0.073 RESID 312 (K): N 122.127 122.127 118.267 3.860 RESID 312 (K): HA 4.099 4.099 4.006 0.093 RESID 312 (K): C 179.385 179.385 178.757 0.628 RESID 312 (K): CA 59.436 59.436 59.390 0.046 RESID 312 (K): CB 31.522 31.522 31.286 0.236 RESID 312 (K): H 8.771 8.771 8.390 0.381 RESID 313 (D): N 120.462 120.462 119.653 0.809 RESID 313 (D): HA 4.318 4.318 4.683 -0.365 RESID 313 (D): C 176.665 176.665 178.199 -1.534 RESID 313 (D): CA 56.269 56.269 56.491 -0.222 RESID 313 (D): CB 40.393 40.393 41.333 -0.940 RESID 313 (D): H 7.497 7.497 7.707 -0.210 RESID 314 (L): N 120.966 120.966 122.237 -1.271 RESID 314 (L): HA 3.323 3.323 2.822 0.501 RESID 314 (L): C 178.254 178.254 177.809 0.445 RESID 314 (L): CA 58.940 58.940 57.943 0.997 RESID 314 (L): CB 40.961 40.961 41.566 -0.605 RESID 314 (L): H 6.796 6.796 8.109 -1.313 RESID 315 (H): N 116.437 116.437 116.775 -0.338 RESID 315 (H): HA 4.218 4.218 4.259 -0.041 RESID 315 (H): C 178.165 178.165 177.908 0.257 RESID 315 (H): CA 59.444 59.444 59.822 -0.378 RESID 315 (H): CB 29.267 29.267 29.750 -0.483 RESID 315 (H): H 7.763 7.763 8.131 -0.368 RESID 316 (R): N 119.648 119.648 118.902 0.746 RESID 316 (R): HA 4.077 4.077 4.186 -0.109 RESID 316 (R): C 178.106 178.106 178.132 -0.026 RESID 316 (R): CA 59.167 59.167 57.056 2.111 RESID 316 (R): CB 30.209 30.209 29.152 1.057 RESID 316 (R): H 7.535 7.535 7.519 0.016 RESID 317 (A): N 122.271 122.271 122.982 -0.711 RESID 317 (A): HA 4.664 4.664 4.137 0.527 RESID 317 (A): C 179.631 179.631 179.565 0.066 RESID 317 (A): CA 55.333 55.333 55.121 0.212 RESID 317 (A): CB 19.326 19.326 19.146 0.180 RESID 317 (A): H 8.093 8.093 8.558 -0.465 RESID 318 (I): N 117.899 117.899 115.802 2.097 RESID 318 (I): HA 3.546 3.546 3.866 -0.320 RESID 318 (I): C 177.860 177.860 176.944 0.916 RESID 318 (I): CA 65.722 65.722 64.081 1.641 RESID 318 (I): CB 38.656 38.656 37.423 1.233 RESID 318 (I): H 7.856 7.856 8.219 -0.363 RESID 319 (E): N 117.559 117.559 120.418 -2.859 RESID 319 (E): HA 3.981 3.981 4.087 -0.106 RESID 319 (E): C 178.569 178.569 177.938 0.631 RESID 319 (E): CA 59.117 59.117 58.336 0.781 RESID 319 (E): CB 29.743 29.743 30.029 -0.286 RESID 319 (E): H 7.751 7.751 7.610 0.141 RESID 320 (K): N 115.932 115.932 118.123 -2.191 RESID 320 (K): HA 3.954 3.954 3.923 0.031 RESID 320 (K): C 178.029 178.029 178.400 -0.371 RESID 320 (K): CA 58.287 58.287 58.640 -0.353 RESID 320 (K): CB 33.204 33.204 32.760 0.445 RESID 320 (K): H 8.138 8.138 7.786 0.352 RESID 321 (Y): N 111.650 111.650 113.100 -1.450 RESID 321 (Y): HA 4.641 4.641 4.601 0.040 RESID 321 (Y): C 176.952 176.952 175.537 1.415 RESID 321 (Y): CA 60.163 60.163 57.084 3.079 RESID 321 (Y): CB 39.407 39.407 39.114 0.293 RESID 321 (Y): H 8.026 8.026 7.995 0.031 RESID 322 (N): N 118.891 118.891 120.070 -1.179 RESID 322 (N): HA 4.715 4.715 4.697 0.018 RESID 322 (N): C 176.755 176.755 176.579 0.176 RESID 322 (N): CA 56.550 56.550 54.894 1.656 RESID 322 (N): CB 38.690 38.690 37.827 0.863 RESID 322 (N): H 8.280 8.280 7.632 0.648 RESID 323 (G): N 117.951 117.951 114.597 3.354 RESID 323 (G): C 173.038 173.038 173.389 -0.351 RESID 323 (G): CA 45.729 45.729 45.251 0.478 RESID 323 (G): H 8.985 8.985 9.039 -0.054 RESID 324 (Y): N 124.372 124.372 122.363 2.009 RESID 324 (Y): HA 4.426 4.426 4.789 -0.363 RESID 324 (Y): C 174.379 174.379 173.843 0.536 RESID 324 (Y): CA 58.062 58.062 56.756 1.306 RESID 324 (Y): CB 41.386 41.386 41.208 0.179 RESID 324 (Y): H 7.914 7.914 7.989 -0.075 RESID 325 (S): N 120.876 120.876 119.020 1.856 RESID 325 (S): HA 5.384 5.384 5.286 0.098 RESID 325 (S): C 173.776 173.776 173.141 0.635 RESID 325 (S): CA 56.680 56.680 56.537 0.143 RESID 325 (S): CB 64.167 64.167 64.481 -0.314 RESID 325 (S): H 7.632 7.632 7.672 -0.040 RESID 326 (I): N 124.535 124.535 125.498 -0.963 RESID 326 (I): HA 4.321 4.321 4.214 0.107 RESID 326 (I): C 174.606 174.606 174.540 0.066 RESID 326 (I): CA 59.740 59.740 60.851 -1.111 RESID 326 (I): CB 40.124 40.124 40.348 -0.224 RESID 326 (I): H 8.808 8.808 8.045 0.763 RESID 327 (E): N 124.750 124.750 120.856 3.894 RESID 327 (E): HA 3.776 3.776 4.036 -0.260 RESID 327 (E): C 175.857 175.857 175.723 0.134 RESID 327 (E): CA 57.053 57.053 57.179 -0.126 RESID 327 (E): CB 27.724 27.724 28.582 -0.859 RESID 327 (E): H 9.208 9.208 8.859 0.349 RESID 328 (G): N 104.063 104.063 103.650 0.413 RESID 328 (G): C 173.704 173.704 172.821 0.883 RESID 328 (G): CA 45.264 45.264 44.771 0.493 RESID 328 (G): H 8.218 8.218 8.041 0.177 RESID 329 (N): N 122.740 122.740 120.611 2.129 RESID 329 (N): HA 4.741 4.741 4.885 -0.144 RESID 329 (N): C 173.952 173.952 175.473 -1.521 RESID 329 (N): CA 51.900 51.900 52.591 -0.691 RESID 329 (N): CB 38.606 38.606 39.732 -1.126 RESID 329 (N): H 8.177 8.177 8.397 -0.220 RESID 330 (V): N 122.449 122.449 116.353 6.096 RESID 330 (V): HA 4.182 4.182 4.079 0.103 RESID 330 (V): C 176.850 176.850 176.078 0.772 RESID 330 (V): CA 62.411 62.411 62.714 -0.303 RESID 330 (V): CB 31.616 31.616 32.368 -0.752 RESID 330 (V): H 8.486 8.486 8.025 0.461 RESID 331 (L): N 128.505 128.505 122.449 6.056 RESID 331 (L): HA 4.595 4.595 4.885 -0.290 RESID 331 (L): C 176.869 176.869 175.730 1.139 RESID 331 (L): CA 55.864 55.864 53.904 1.960 RESID 331 (L): CB 42.605 42.605 44.240 -1.635 RESID 331 (L): H 9.306 9.306 8.682 0.624 RESID 332 (D): N 123.937 123.937 121.261 2.676 RESID 332 (D): HA 5.207 5.207 5.034 0.173 RESID 332 (D): C 175.510 175.510 175.325 0.185 RESID 332 (D): CA 52.698 52.698 52.422 0.276 RESID 332 (D): CB 43.615 43.615 44.464 -0.849 RESID 332 (D): H 8.046 8.046 8.696 -0.650 RESID 333 (V): N 125.781 125.781 120.319 5.462 RESID 333 (V): HA 5.108 5.108 4.638 0.470 RESID 333 (V): C 173.920 173.920 175.357 -1.437 RESID 333 (V): CA 61.360 61.360 61.327 0.033 RESID 333 (V): CB 34.667 34.667 34.763 -0.096 RESID 333 (V): H 8.849 8.849 8.467 0.382 RESID 334 (K): N 123.704 123.704 127.362 -3.658 RESID 334 (K): HA 4.779 4.779 4.874 -0.095 RESID 334 (K): C 175.297 175.297 174.639 0.658 RESID 334 (K): CA 54.057 54.057 53.877 0.180 RESID 334 (K): CB 37.317 37.317 36.012 1.305 RESID 334 (K): H 8.488 8.488 9.325 -0.837 RESID 335 (S): N 115.337 115.337 114.399 0.938 RESID 335 (S): HA 4.561 4.561 4.661 -0.100 RESID 335 (S): C 175.109 175.109 173.889 1.220 RESID 335 (S): CA 58.691 58.691 57.592 1.099 RESID 335 (S): CB 63.513 63.513 64.597 -1.084 RESID 335 (S): H 8.855 8.855 8.372 0.483 RESID 336 (K): N 126.504 126.504 123.337 3.167 RESID 336 (K): HA 4.183 4.183 4.376 -0.193 RESID 336 (K): C 176.453 176.453 176.516 -0.063 RESID 336 (K): CA 57.761 57.761 56.380 1.381 RESID 336 (K): CB 33.776 33.776 32.889 0.887 RESID 336 (K): H 8.593 8.593 8.763 -0.170 RESID 337 (E): N 121.885 121.885 117.937 3.948 RESID 337 (E): HA 4.398 4.398 4.480 -0.082 RESID 337 (E): C 176.505 176.505 175.103 1.402 RESID 337 (E): CA 56.377 56.377 55.606 0.771 RESID 337 (E): CB 30.428 30.428 31.835 -1.407 RESID 337 (E): H 8.559 8.559 7.602 0.957 RESID 338 (S): N 117.544 117.544 115.837 1.707 RESID 338 (S): HA 4.468 4.468 4.466 0.002 RESID 338 (S): C 174.613 174.613 172.736 1.877 RESID 338 (S): CA 58.407 58.407 58.821 -0.414 RESID 338 (S): CB 63.833 63.833 63.496 0.337 RESID 338 (S): H 8.395 8.395 8.394 0.001 RESID 339 (V): N 121.396 121.396 123.386 -1.990 RESID 339 (V): HA 4.096 4.096 4.391 -0.295 RESID 339 (V): C 175.875 175.875 174.593 1.282 RESID 339 (V): CA 62.414 62.414 62.441 -0.027 RESID 339 (V): CB 32.530 32.530 33.066 -0.536 RESID 339 (V): H 8.101 8.101 8.537 -0.436 RESID 340 (H): N 122.057 122.057 124.224 -2.167 RESID 340 (H): HA 4.697 4.697 4.920 -0.223 RESID 340 (H): CA 55.454 55.454 54.900 0.554 RESID 340 (H): CB 29.823 29.823 32.520 -2.697 RESID 340 (H): H 8.418 8.418 8.106 0.312 RESID 341 (N): HA 4.690 4.690 4.475 0.215 RESID 341 (N): CA 53.004 53.004 52.676 0.328 RESID 341 (N): CB 38.889 38.889 39.530 -0.641 RESID 341 (N): H 8.230 8.230 8.656 -0.426 RESID 342 (H): N 114.997 114.997 120.329 -5.332 RESID 342 (H): HA 4.689 4.689 5.184 -0.495 RESID 342 (H): C 174.685 174.685 173.346 1.339 RESID 342 (H): CA 56.000 56.000 55.188 0.812 RESID 342 (H): CB 29.497 29.497 31.399 -1.902 RESID 342 (H): H 7.931 7.931 8.233 -0.302 RESID 343 (S): N 117.719 117.719 115.332 2.387 RESID 343 (S): HA 4.713 4.713 4.569 0.144 RESID 343 (S): C 174.201 174.201 174.027 0.174 RESID 343 (S): CA 58.170 58.170 57.893 0.277 RESID 343 (S): CB 64.034 64.034 64.999 -0.965 RESID 343 (S): H 8.453 8.453 8.384 0.069 RESID 344 (D): N 122.534 122.534 121.158 1.376 RESID 344 (D): HA 4.620 4.620 4.653 -0.033 RESID 344 (D): C 176.646 176.646 176.848 -0.202 RESID 344 (D): CA 54.865 54.865 54.294 0.572 RESID 344 (D): CB 41.186 41.186 41.201 -0.015 RESID 344 (D): H 8.493 8.493 8.680 -0.187 RESID 345 (G): N 108.984 108.984 109.000 -0.016 RESID 345 (G): C 174.009 174.009 173.595 0.414 RESID 345 (G): CA 45.311 45.311 45.111 0.200 RESID 345 (G): H 8.333 8.333 8.104 0.229 RESID 346 (D): N 120.258 120.258 119.961 0.297 RESID 346 (D): HA 4.625 4.625 4.655 -0.030 RESID 346 (D): C 176.036 176.036 174.850 1.186 RESID 346 (D): CA 54.404 54.404 53.465 0.939 RESID 346 (D): CB 41.245 41.245 41.917 -0.672 RESID 346 (D): H 8.184 8.184 7.919 0.265 RESID 347 (D): N 120.309 120.309 118.798 1.511 RESID 347 (D): HA 4.620 4.620 4.797 -0.177 RESID 347 (D): C 176.037 176.037 175.648 0.389 RESID 347 (D): CA 54.339 54.339 53.820 0.519 RESID 347 (D): CB 40.920 40.920 41.276 -0.356 RESID 347 (D): H 8.366 8.366 8.562 -0.196 RESID 348 (V): N 119.000 119.000 116.675 2.325 RESID 348 (V): HA 4.131 4.131 4.432 -0.301 RESID 348 (V): C 175.657 175.657 175.153 0.504 RESID 348 (V): CA 62.011 62.011 61.905 0.106 RESID 348 (V): CB 32.924 32.924 34.763 -1.839 RESID 348 (V): H 7.953 7.953 8.384 -0.431 RESID 349 (D): N 123.953 123.953 122.009 1.944 RESID 349 (D): HA 4.627 4.627 4.589 0.038 RESID 349 (D): C 175.592 175.592 175.674 -0.082 RESID 349 (D): CA 54.263 54.263 53.984 0.279 RESID 349 (D): CB 41.188 41.188 40.532 0.655 RESID 349 (D): H 8.389 8.389 8.569 -0.180 RESID 350 (I): N 122.861 122.861 123.135 -0.274 RESID 350 (I): HA 4.444 4.444 4.178 0.266 RESID 350 (I): CA 58.382 58.382 59.654 -1.272 RESID 350 (I): CB 38.699 38.699 38.872 -0.173 RESID 350 (I): H 8.039 8.039 7.621 0.418 RESID 351 (P): HA 4.410 4.410 4.548 -0.138 RESID 351 (P): C 176.898 176.898 175.482 1.416 RESID 351 (P): CA 63.021 63.021 62.944 0.077 RESID 351 (P): CB 32.127 32.127 32.045 0.081 RESID 352 (M): N 121.346 121.346 123.060 -1.714 RESID 352 (M): HA 4.477 4.477 4.696 -0.219 RESID 352 (M): C 176.030 176.030 174.145 1.885 RESID 352 (M): CA 55.216 55.216 55.838 -0.622 RESID 352 (M): CB 33.310 33.310 34.255 -0.945 RESID 352 (M): H 8.498 8.498 8.262 0.236 RESID 353 (D): N 121.843 121.843 123.894 -2.051 RESID 353 (D): HA 4.620 4.620 4.704 -0.084 RESID 353 (D): C 175.777 175.777 175.572 0.205 RESID 353 (D): CA 54.312 54.312 54.081 0.231 RESID 353 (D): CB 41.331 41.331 42.696 -1.365 RESID 353 (D): H 8.370 8.370 8.392 -0.022 RESID 354 (D): N 121.165 121.165 124.630 -3.465 RESID 354 (D): HA 4.629 4.629 4.757 -0.128 RESID 354 (D): C 176.066 176.066 175.841 0.225 RESID 354 (D): CA 53.996 53.996 53.992 0.004 RESID 354 (D): CB 41.084 41.084 39.727 1.357 RESID 354 (D): H 8.337 8.337 8.489 -0.152 RESID 355 (S): N 117.366 117.366 116.986 0.380 RESID 355 (S): HA 4.696 4.696 4.497 0.199 RESID 355 (S): CA 56.639 56.639 57.025 -0.386 RESID 355 (S): CB 63.179 63.179 63.606 -0.427 RESID 355 (S): H 8.238 8.238 7.693 0.545 RESID 356 (P): HA 4.484 4.484 4.553 -0.069 RESID 356 (P): C 176.944 176.944 175.923 1.021 RESID 356 (P): CA 63.156 63.156 63.112 0.044 RESID 356 (P): CB 32.041 32.041 32.282 -0.241 RESID 357 (V): N 120.070 120.070 120.163 -0.093 RESID 357 (V): HA 4.129 4.129 4.251 -0.122 RESID 357 (V): C 175.274 175.274 174.696 0.578 RESID 357 (V): CA 62.292 62.292 62.409 -0.117 RESID 357 (V): CB 32.704 32.704 32.442 0.262 RESID 357 (V): H 8.255 8.255 8.202 0.053 N HA C CA CB H RESID 262 (E): 0.581 -0.106 2.205 -0.795 -0.413 0.535 RESID 263 (V): -2.867 -0.215 0.611 -0.450 -1.825 -0.237 RESID 264 (I): 0.347 -0.139 -0.533 -0.882 -0.918 0.272 RESID 265 (V): 6.118 0.064 -1.086 0.046 0.383 -0.113 RESID 266 (K): -2.961 0.654 0.737 -1.897 4.350 0.994 RESID 267 (N): -4.407 -0.307 1.937 -0.112 -2.044 -0.167 RESID 268 (L): -4.594 -0.389 ----- -0.160 1.039 0.909 RESID 269 (P): ----- -0.173 0.694 0.308 -0.859 ----- RESID 270 (A): 6.092 -0.252 -1.409 0.669 -0.237 0.591 RESID 271 (S): -4.198 -0.130 0.297 -1.490 -0.685 -0.288 RESID 272 (V): 1.947 -0.287 0.190 1.590 -1.496 -0.334 RESID 273 (N): -0.040 -0.005 0.046 -1.623 -2.212 -0.928 RESID 274 (W): -5.467 -0.168 -0.359 -0.879 -1.949 -0.214 RESID 275 (Q): 3.989 0.129 0.037 0.946 -0.589 -1.383 RESID 276 (A): -0.505 0.160 0.564 -0.183 0.416 0.201 RESID 277 (L): -0.069 -0.023 -0.225 0.101 -0.331 0.183 RESID 278 (K): 0.021 -0.189 -0.917 0.890 0.216 0.182 RESID 279 (D): -1.054 0.076 0.266 0.548 -0.078 0.516 RESID 280 (I): 1.411 0.361 2.453 1.035 1.512 0.666 RESID 281 (F): 4.216 -0.319 0.248 3.601 -1.314 0.360 RESID 282 (K): -1.468 0.494 ----- -0.017 -0.246 -0.018 RESID 283 (E): ----- 0.137 0.171 -0.756 0.990 ----- RESID 284 (C): -1.453 0.085 -3.694 -0.837 0.864 0.217 RESID 285 (G): -4.904 ----- -2.622 -1.642 ----- -0.995 RESID 286 (N): -5.180 -0.065 1.470 0.820 -1.405 0.350 RESID 287 (V): 9.394 -0.801 0.039 0.867 -1.132 0.022 RESID 288 (A): 0.351 -0.344 1.061 1.571 -1.345 0.755 RESID 289 (H): -2.647 -0.341 -1.436 -0.692 -0.849 -0.690 RESID 290 (A): 0.021 0.747 -0.576 -0.525 0.588 0.457 RESID 291 (D): 0.315 0.096 -0.708 -0.201 1.000 0.115 RESID 292 (V): 0.286 0.082 0.997 -0.270 -0.018 -0.488 RESID 293 (E): 3.000 -0.506 -0.140 2.248 -2.915 0.028 RESID 294 (L): 0.974 0.524 1.064 -1.083 1.745 0.047 RESID 295 (D): -1.177 -0.058 0.919 -2.344 -2.782 0.276 RESID 296 (G): -6.202 ----- -0.473 0.178 ----- -0.172 RESID 297 (D): -1.860 0.303 -0.556 -0.395 0.886 0.251 RESID 298 (G): 0.437 ----- -0.318 0.643 ----- 0.305 RESID 299 (V): 3.701 -0.359 0.861 0.688 -3.088 0.756 RESID 300 (S): -2.375 0.090 3.321 0.254 -0.355 -0.048 RESID 301 (T): 0.840 0.083 1.688 0.211 1.595 0.418 RESID 302 (G): -0.148 ----- -2.245 -0.407 ----- 1.191 RESID 303 (S): -4.144 1.258 -1.450 -3.084 2.103 -0.515 RESID 304 (G): -2.035 ----- -0.721 1.092 ----- 1.443 RESID 305 (T): -0.063 0.210 -1.076 -0.146 1.952 0.800 RESID 306 (V): 0.225 0.008 -0.016 -0.649 -0.539 -0.797 RESID 307 (S): 1.603 -0.121 0.463 -0.048 -0.431 -0.101 RESID 308 (F): -4.168 0.483 -1.417 -0.587 0.840 0.766 RESID 309 (Y): -3.342 0.041 0.138 1.116 0.120 -0.175 RESID 310 (D): 4.271 0.190 0.183 -0.851 1.568 0.685 RESID 311 (I): 4.779 0.244 -0.058 -1.253 0.157 -0.073 RESID 312 (K): 3.860 0.093 0.628 0.046 0.236 0.381 RESID 313 (D): 0.809 -0.365 -1.534 -0.222 -0.940 -0.210 RESID 314 (L): -1.271 0.501 0.445 0.997 -0.605 -1.313 RESID 315 (H): -0.338 -0.041 0.257 -0.378 -0.483 -0.368 RESID 316 (R): 0.746 -0.109 -0.026 2.111 1.057 0.016 RESID 317 (A): -0.711 0.527 0.066 0.212 0.180 -0.465 RESID 318 (I): 2.097 -0.320 0.916 1.641 1.233 -0.363 RESID 319 (E): -2.859 -0.106 0.631 0.781 -0.286 0.141 RESID 320 (K): -2.191 0.031 -0.371 -0.353 0.445 0.352 RESID 321 (Y): -1.450 0.040 1.415 3.079 0.293 0.031 RESID 322 (N): -1.179 0.018 0.176 1.656 0.863 0.648 RESID 323 (G): 3.354 ----- -0.351 0.478 ----- -0.054 RESID 324 (Y): 2.009 -0.363 0.536 1.306 0.179 -0.075 RESID 325 (S): 1.856 0.098 0.635 0.143 -0.314 -0.040 RESID 326 (I): -0.963 0.107 0.066 -1.111 -0.224 0.763 RESID 327 (E): 3.894 -0.260 0.134 -0.126 -0.859 0.349 RESID 328 (G): 0.413 ----- 0.883 0.493 ----- 0.177 RESID 329 (N): 2.129 -0.144 -1.521 -0.691 -1.126 -0.220 RESID 330 (V): 6.096 0.103 0.772 -0.303 -0.752 0.461 RESID 331 (L): 6.056 -0.290 1.139 1.960 -1.635 0.624 RESID 332 (D): 2.676 0.173 0.185 0.276 -0.849 -0.650 RESID 333 (V): 5.462 0.470 -1.437 0.033 -0.096 0.382 RESID 334 (K): -3.658 -0.095 0.658 0.180 1.305 -0.837 RESID 335 (S): 0.938 -0.100 1.220 1.099 -1.084 0.483 RESID 336 (K): 3.167 -0.193 -0.063 1.381 0.887 -0.170 RESID 337 (E): 3.948 -0.082 1.402 0.771 -1.407 0.957 RESID 338 (S): 1.707 0.002 1.877 -0.414 0.337 0.001 RESID 339 (V): -1.990 -0.295 1.282 -0.027 -0.536 -0.436 RESID 340 (H): -2.167 -0.223 ----- 0.554 -2.697 0.312 RESID 341 (N): ----- 0.215 ----- 0.328 -0.641 -0.426 RESID 342 (H): -5.332 -0.495 1.339 0.812 -1.902 -0.302 RESID 343 (S): 2.387 0.144 0.174 0.277 -0.965 0.069 RESID 344 (D): 1.376 -0.033 -0.202 0.572 -0.015 -0.187 RESID 345 (G): -0.016 ----- 0.414 0.200 ----- 0.229 RESID 346 (D): 0.297 -0.030 1.186 0.939 -0.672 0.265 RESID 347 (D): 1.511 -0.177 0.389 0.519 -0.356 -0.196 RESID 348 (V): 2.325 -0.301 0.504 0.106 -1.839 -0.431 RESID 349 (D): 1.944 0.038 -0.082 0.279 0.655 -0.180 RESID 350 (I): -0.274 0.266 ----- -1.272 -0.173 0.418 RESID 351 (P): ----- -0.138 1.416 0.077 0.081 ----- RESID 352 (M): -1.714 -0.219 1.885 -0.622 -0.945 0.236 RESID 353 (D): -2.051 -0.084 0.205 0.231 -1.365 -0.022 RESID 354 (D): -3.465 -0.128 0.225 0.004 1.357 -0.152 RESID 355 (S): 0.380 0.199 ----- -0.386 -0.427 0.545 RESID 356 (P): ----- -0.069 1.021 0.044 -0.241 ----- RESID 357 (V): -0.093 -0.122 0.578 -0.117 0.262 0.053 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 91 Average Difference: -0.190 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 104 Average Difference: -0.041 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 91 Average Difference: -0.215 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 97 Average Difference: -0.134 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 89 Average Difference: 0.246 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 92 Average Difference: -0.080 +/- 0.515 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.055 0.213 RESID 261 (S): CA 58.056 58.056 58.647 -0.591 RESID 261 (S): CB 64.198 64.198 64.032 0.166 RESID 262 (E): N 122.466 122.466 119.716 2.750 RESID 262 (E): HA 5.306 5.306 5.237 0.069 RESID 262 (E): C 176.146 176.146 174.253 1.893 RESID 262 (E): CA 55.340 55.340 55.368 -0.028 RESID 262 (E): CB 33.413 33.413 34.530 -1.117 RESID 262 (E): H 8.517 8.517 8.146 0.371 RESID 263 (V): N 116.297 116.297 115.546 0.751 RESID 263 (V): HA 4.961 4.961 5.026 -0.065 RESID 263 (V): C 174.278 174.278 173.648 0.630 RESID 263 (V): CA 59.126 59.126 60.028 -0.902 RESID 263 (V): CB 33.779 33.779 35.603 -1.824 RESID 263 (V): H 9.133 9.133 9.200 -0.067 RESID 264 (I): N 121.990 121.990 120.888 1.102 RESID 264 (I): HA 4.815 4.815 4.994 -0.179 RESID 264 (I): C 174.622 174.622 175.061 -0.439 RESID 264 (I): CA 58.793 58.793 59.510 -0.717 RESID 264 (I): CB 40.049 40.049 41.123 -1.074 RESID 264 (I): H 9.118 9.118 8.846 0.272 RESID 265 (V): N 128.300 128.300 120.149 8.151 RESID 265 (V): HA 5.080 5.080 5.374 -0.294 RESID 265 (V): C 173.923 173.923 174.386 -0.463 RESID 265 (V): CA 60.044 60.044 59.394 0.650 RESID 265 (V): CB 33.882 33.882 35.031 -1.149 RESID 265 (V): H 8.946 8.946 9.173 -0.227 RESID 266 (K): N 124.310 124.310 124.423 -0.113 RESID 266 (K): HA 5.244 5.244 4.733 0.511 RESID 266 (K): C 175.941 175.941 175.858 0.083 RESID 266 (K): CA 54.595 54.595 55.539 -0.944 RESID 266 (K): CB 36.287 36.287 36.292 -0.005 RESID 266 (K): H 9.313 9.313 8.348 0.965 RESID 267 (N): N 114.896 114.896 117.767 -2.871 RESID 267 (N): HA 4.374 4.374 4.359 0.015 RESID 267 (N): C 176.057 176.057 174.945 1.112 RESID 267 (N): CA 53.649 53.649 54.645 -0.996 RESID 267 (N): CB 37.770 37.770 38.127 -0.357 RESID 267 (N): H 8.292 8.292 8.829 -0.537 RESID 268 (L): N 118.978 118.978 121.661 -2.683 RESID 268 (L): HA 4.108 4.108 4.140 -0.032 RESID 268 (L): CA 53.461 53.461 54.825 -1.364 RESID 268 (L): CB 42.731 42.731 41.302 1.429 RESID 268 (L): H 9.053 9.053 7.649 1.404 RESID 269 (P): HA 4.446 4.446 4.585 -0.139 RESID 269 (P): C 178.123 178.123 177.467 0.656 RESID 269 (P): CA 62.348 62.348 62.293 0.055 RESID 269 (P): CB 31.766 31.766 32.721 -0.956 RESID 270 (A): N 126.727 126.727 120.641 6.086 RESID 270 (A): HA 3.971 3.971 4.122 -0.151 RESID 270 (A): C 177.118 177.118 179.278 -2.160 RESID 270 (A): CA 54.690 54.690 54.636 0.054 RESID 270 (A): CB 18.042 18.042 18.251 -0.209 RESID 270 (A): H 8.991 8.991 8.549 0.442 RESID 271 (S): N 108.301 108.301 111.510 -3.209 RESID 271 (S): HA 4.171 4.171 4.393 -0.222 RESID 271 (S): C 175.441 175.441 174.347 1.094 RESID 271 (S): CA 58.570 58.570 59.533 -0.963 RESID 271 (S): CB 62.829 62.829 63.567 -0.738 RESID 271 (S): H 7.685 7.685 8.114 -0.429 RESID 272 (V): N 123.305 123.305 122.264 1.041 RESID 272 (V): HA 3.777 3.777 4.227 -0.450 RESID 272 (V): C 174.279 174.279 173.395 0.884 RESID 272 (V): CA 63.763 63.763 60.785 2.978 RESID 272 (V): CB 31.343 31.343 33.732 -2.389 RESID 272 (V): H 7.331 7.331 7.446 -0.115 RESID 273 (N): N 126.197 126.197 126.732 -0.535 RESID 273 (N): HA 4.975 4.975 5.074 -0.099 RESID 273 (N): C 176.019 176.019 175.866 0.153 RESID 273 (N): CA 50.787 50.787 52.275 -1.488 RESID 273 (N): CB 39.270 39.270 40.813 -1.543 RESID 273 (N): H 7.378 7.378 8.304 -0.926 RESID 274 (W): N 118.287 118.287 121.926 -3.639 RESID 274 (W): HA 3.981 3.981 4.145 -0.164 RESID 274 (W): C 176.644 176.644 176.564 0.080 RESID 274 (W): CA 61.017 61.017 61.372 -0.355 RESID 274 (W): CB 27.390 27.390 29.366 -1.976 RESID 274 (W): H 8.812 8.812 8.798 0.014 RESID 275 (Q): N 122.205 122.205 116.922 5.283 RESID 275 (Q): HA 3.179 3.179 3.070 0.109 RESID 275 (Q): C 177.836 177.836 178.182 -0.346 RESID 275 (Q): CA 59.238 59.238 58.213 1.025 RESID 275 (Q): CB 27.180 27.180 27.167 0.013 RESID 275 (Q): H 6.826 6.826 8.211 -1.385 RESID 276 (A): N 122.157 122.157 122.738 -0.581 RESID 276 (A): HA 4.154 4.154 4.040 0.114 RESID 276 (A): C 179.907 179.907 179.336 0.571 RESID 276 (A): CA 54.336 54.336 54.404 -0.068 RESID 276 (A): CB 18.551 18.551 18.396 0.155 RESID 276 (A): H 7.716 7.716 7.419 0.297 RESID 277 (L): N 119.644 119.644 120.003 -0.359 RESID 277 (L): HA 3.930 3.930 3.909 0.021 RESID 277 (L): C 178.144 178.144 178.415 -0.271 RESID 277 (L): CA 57.713 57.713 57.636 0.076 RESID 277 (L): CB 41.636 41.636 41.886 -0.251 RESID 277 (L): H 8.380 8.380 8.310 0.070 RESID 278 (K): N 118.856 118.856 118.810 0.046 RESID 278 (K): HA 3.649 3.649 3.888 -0.239 RESID 278 (K): C 177.396 177.396 178.647 -1.251 RESID 278 (K): CA 60.681 60.681 59.843 0.838 RESID 278 (K): CB 32.020 32.020 31.885 0.135 RESID 278 (K): H 8.093 8.093 7.990 0.103 RESID 279 (D): N 117.543 117.543 118.547 -1.004 RESID 279 (D): HA 4.394 4.394 4.427 -0.033 RESID 279 (D): C 178.768 178.768 178.746 0.022 RESID 279 (D): CA 57.440 57.440 56.866 0.574 RESID 279 (D): CB 40.328 40.328 40.117 0.211 RESID 279 (D): H 7.878 7.878 7.654 0.224 RESID 280 (I): N 119.942 119.942 119.501 0.441 RESID 280 (I): HA 3.713 3.713 3.494 0.219 RESID 280 (I): C 178.626 178.626 176.876 1.750 RESID 280 (I): CA 64.997 64.997 64.157 0.840 RESID 280 (I): CB 38.933 38.933 37.476 1.457 RESID 280 (I): H 8.019 8.019 7.286 0.733 RESID 281 (F): N 117.034 117.034 115.736 1.298 RESID 281 (F): HA 4.046 4.046 4.497 -0.451 RESID 281 (F): C 177.395 177.395 177.751 -0.356 RESID 281 (F): CA 61.843 61.843 59.462 2.381 RESID 281 (F): CB 39.057 39.057 39.705 -0.648 RESID 281 (F): H 7.797 7.797 7.738 0.059 RESID 282 (K): N 120.974 120.974 122.685 -1.711 RESID 282 (K): HA 5.024 5.024 4.531 0.493 RESID 282 (K): CA 57.912 57.912 57.579 0.333 RESID 282 (K): CB 31.334 31.334 31.768 -0.434 RESID 282 (K): H 8.570 8.570 8.548 0.022 RESID 283 (E): HA 4.251 4.251 4.132 0.119 RESID 283 (E): C 177.719 177.719 177.548 0.171 RESID 283 (E): CA 58.107 58.107 58.364 -0.257 RESID 283 (E): CB 29.676 29.676 29.514 0.162 RESID 284 (C): N 115.390 115.390 116.538 -1.148 RESID 284 (C): HA 4.380 4.380 4.271 0.109 RESID 284 (C): C 172.561 172.561 175.988 -3.427 RESID 284 (C): CA 59.478 59.478 59.484 -0.006 RESID 284 (C): CB 28.969 28.969 28.726 0.243 RESID 284 (C): H 8.256 8.256 7.688 0.568 RESID 285 (G): N 104.599 104.599 109.332 -4.733 RESID 285 (G): C 171.719 171.719 173.533 -1.814 RESID 285 (G): CA 44.256 44.256 45.030 -0.774 RESID 285 (G): H 7.442 7.442 8.115 -0.673 RESID 286 (N): N 115.645 115.645 117.564 -1.919 RESID 286 (N): HA 4.846 4.846 4.997 -0.151 RESID 286 (N): C 175.699 175.699 174.087 1.612 RESID 286 (N): CA 53.958 53.958 52.169 1.788 RESID 286 (N): CB 38.340 38.340 41.590 -3.250 RESID 286 (N): H 8.269 8.269 7.949 0.320 RESID 287 (V): N 127.952 127.952 122.709 5.243 RESID 287 (V): HA 3.695 3.695 4.391 -0.696 RESID 287 (V): C 175.170 175.170 175.345 -0.175 RESID 287 (V): CA 62.414 62.414 61.779 0.635 RESID 287 (V): CB 33.631 33.631 34.426 -0.795 RESID 287 (V): H 8.543 8.543 8.469 0.074 RESID 288 (A): N 131.483 131.483 130.511 0.972 RESID 288 (A): HA 3.997 3.997 4.599 -0.602 RESID 288 (A): C 177.456 177.456 176.224 1.232 RESID 288 (A): CA 53.564 53.564 52.259 1.305 RESID 288 (A): CB 18.061 18.061 19.523 -1.462 RESID 288 (A): H 8.655 8.655 8.306 0.349 RESID 289 (H): N 114.051 114.051 115.931 -1.880 RESID 289 (H): HA 4.488 4.488 4.829 -0.341 RESID 289 (H): C 171.348 171.348 172.972 -1.624 RESID 289 (H): CA 55.454 55.454 55.831 -0.377 RESID 289 (H): CB 32.093 32.093 32.868 -0.775 RESID 289 (H): H 7.212 7.212 8.087 -0.875 RESID 290 (A): N 124.846 124.846 123.902 0.944 RESID 290 (A): HA 5.005 5.005 4.401 0.604 RESID 290 (A): C 174.099 174.099 174.724 -0.625 RESID 290 (A): CA 51.062 51.062 51.506 -0.444 RESID 290 (A): CB 22.636 22.636 22.657 -0.021 RESID 290 (A): H 7.907 7.907 7.414 0.493 RESID 291 (D): N 118.737 118.737 118.732 0.005 RESID 291 (D): HA 4.819 4.819 4.715 0.104 RESID 291 (D): C 173.359 173.359 173.793 -0.434 RESID 291 (D): CA 53.586 53.586 53.741 -0.155 RESID 291 (D): CB 45.457 45.457 44.081 1.376 RESID 291 (D): H 8.679 8.679 8.454 0.225 RESID 292 (V): N 120.248 120.248 123.045 -2.797 RESID 292 (V): HA 4.343 4.343 4.364 -0.021 RESID 292 (V): C 175.184 175.184 174.145 1.039 RESID 292 (V): CA 61.907 61.907 62.013 -0.106 RESID 292 (V): CB 35.015 35.015 34.939 0.076 RESID 292 (V): H 7.817 7.817 8.184 -0.367 RESID 293 (E): N 129.140 129.140 126.068 3.072 RESID 293 (E): HA 4.172 4.172 4.601 -0.429 RESID 293 (E): C 174.799 174.799 175.283 -0.484 RESID 293 (E): CA 57.115 57.115 55.926 1.189 RESID 293 (E): CB 29.614 29.614 31.193 -1.579 RESID 293 (E): H 8.873 8.873 8.496 0.377 RESID 294 (L): N 126.161 126.161 125.823 0.338 RESID 294 (L): HA 5.005 5.005 4.498 0.507 RESID 294 (L): C 177.922 177.922 176.681 1.241 RESID 294 (L): CA 52.857 52.857 53.897 -1.040 RESID 294 (L): CB 44.511 44.511 43.197 1.314 RESID 294 (L): H 8.577 8.577 8.480 0.097 RESID 295 (D): N 121.816 121.816 121.004 0.812 RESID 295 (D): HA 4.617 4.617 4.690 -0.073 RESID 295 (D): C 178.594 178.594 177.902 0.692 RESID 295 (D): CA 52.092 52.092 54.242 -2.150 RESID 295 (D): CB 40.970 40.970 43.098 -2.128 RESID 295 (D): H 8.946 8.946 8.137 0.809 RESID 296 (G): N 105.753 105.753 112.261 -6.508 RESID 296 (G): C 174.888 174.888 175.216 -0.328 RESID 296 (G): CA 46.632 46.632 46.517 0.114 RESID 296 (G): H 8.620 8.620 8.827 -0.207 RESID 297 (D): N 119.386 119.386 121.225 -1.839 RESID 297 (D): HA 4.892 4.892 4.599 0.293 RESID 297 (D): C 176.510 176.510 177.020 -0.510 RESID 297 (D): CA 53.998 53.998 54.292 -0.294 RESID 297 (D): CB 41.832 41.832 41.049 0.783 RESID 297 (D): H 8.382 8.382 7.859 0.523 RESID 298 (G): N 108.803 108.803 108.540 0.263 RESID 298 (G): C 173.448 173.448 173.790 -0.342 RESID 298 (G): CA 45.954 45.954 45.245 0.709 RESID 298 (G): H 8.296 8.296 8.030 0.266 RESID 299 (V): N 123.791 123.791 120.317 3.474 RESID 299 (V): HA 4.010 4.010 4.375 -0.365 RESID 299 (V): C 175.904 175.904 175.432 0.472 RESID 299 (V): CA 61.718 61.718 60.688 1.030 RESID 299 (V): CB 32.150 32.150 34.610 -2.460 RESID 299 (V): H 8.371 8.371 7.639 0.732 RESID 300 (S): N 119.975 119.975 123.221 -3.246 RESID 300 (S): HA 4.707 4.707 4.403 0.304 RESID 300 (S): C 177.741 177.741 174.730 3.011 RESID 300 (S): CA 58.471 58.471 59.663 -1.192 RESID 300 (S): CB 63.660 63.660 63.785 -0.124 RESID 300 (S): H 8.660 8.660 8.816 -0.156 RESID 301 (T): N 117.522 117.522 115.550 1.972 RESID 301 (T): HA 4.457 4.457 4.339 0.118 RESID 301 (T): C 176.867 176.867 176.489 0.378 RESID 301 (T): CA 62.090 62.090 62.180 -0.090 RESID 301 (T): CB 70.195 70.195 69.166 1.029 RESID 301 (T): H 8.780 8.780 8.534 0.246 RESID 302 (G): N 111.817 111.817 111.664 0.153 RESID 302 (G): C 172.472 172.472 174.562 -2.090 RESID 302 (G): CA 45.221 45.221 45.385 -0.164 RESID 302 (G): H 9.374 9.374 8.554 0.820 RESID 303 (S): N 113.609 113.609 119.819 -6.210 RESID 303 (S): HA 5.783 5.783 4.501 1.282 RESID 303 (S): C 172.913 172.913 174.267 -1.354 RESID 303 (S): CA 56.175 56.175 58.472 -2.297 RESID 303 (S): CB 65.255 65.255 64.606 0.649 RESID 303 (S): H 7.446 7.446 7.938 -0.492 RESID 304 (G): N 110.511 110.511 108.205 2.306 RESID 304 (G): C 172.114 172.114 172.018 0.096 RESID 304 (G): CA 45.456 45.456 45.495 -0.039 RESID 304 (G): H 9.372 9.372 8.545 0.827 RESID 305 (T): N 114.043 114.043 116.352 -2.309 RESID 305 (T): HA 5.370 5.370 5.170 0.200 RESID 305 (T): C 173.358 173.358 173.881 -0.523 RESID 305 (T): CA 60.382 60.382 61.928 -1.546 RESID 305 (T): CB 72.058 72.058 70.851 1.207 RESID 305 (T): H 8.749 8.749 8.385 0.364 RESID 306 (V): N 121.878 121.878 125.002 -3.124 RESID 306 (V): HA 4.334 4.334 4.510 -0.176 RESID 306 (V): C 173.782 173.782 174.423 -0.641 RESID 306 (V): CA 60.893 60.893 60.864 0.029 RESID 306 (V): CB 34.654 34.654 34.617 0.037 RESID 306 (V): H 8.296 8.296 9.303 -1.007 RESID 307 (S): N 119.963 119.963 121.126 -1.163 RESID 307 (S): HA 5.085 5.085 4.870 0.215 RESID 307 (S): C 173.704 173.704 173.386 0.318 RESID 307 (S): CA 55.881 55.881 57.881 -2.000 RESID 307 (S): CB 64.821 64.821 64.191 0.630 RESID 307 (S): H 8.612 8.612 8.634 -0.022 RESID 308 (F): N 122.794 122.794 125.585 -2.791 RESID 308 (F): HA 4.849 4.849 4.088 0.761 RESID 308 (F): C 175.685 175.685 176.941 -1.256 RESID 308 (F): CA 57.582 57.582 58.736 -1.154 RESID 308 (F): CB 42.226 42.226 40.612 1.614 RESID 308 (F): H 8.774 8.774 8.419 0.355 RESID 309 (Y): N 118.692 118.692 119.976 -1.284 RESID 309 (Y): HA 4.360 4.360 4.298 0.062 RESID 309 (Y): C 175.916 175.916 175.434 0.482 RESID 309 (Y): CA 61.346 61.346 59.672 1.674 RESID 309 (Y): CB 38.808 38.808 38.585 0.223 RESID 309 (Y): H 8.017 8.017 7.582 0.435 RESID 310 (D): N 119.062 119.062 115.991 3.071 RESID 310 (D): HA 5.041 5.041 4.877 0.164 RESID 310 (D): C 176.836 176.836 176.072 0.764 RESID 310 (D): CA 52.683 52.683 53.468 -0.785 RESID 310 (D): CB 44.104 44.104 42.835 1.269 RESID 310 (D): H 8.624 8.624 7.941 0.683 RESID 311 (I): N 127.591 127.591 122.290 5.301 RESID 311 (I): HA 4.000 4.000 3.835 0.165 RESID 311 (I): C 176.573 176.573 177.209 -0.636 RESID 311 (I): CA 62.739 62.739 64.326 -1.587 RESID 311 (I): CB 38.342 38.342 37.942 0.400 RESID 311 (I): H 8.715 8.715 8.559 0.156 RESID 312 (K): N 122.127 122.127 118.685 3.442 RESID 312 (K): HA 4.099 4.099 4.012 0.087 RESID 312 (K): C 179.385 179.385 178.265 1.120 RESID 312 (K): CA 59.436 59.436 58.987 0.449 RESID 312 (K): CB 31.522 31.522 31.415 0.107 RESID 312 (K): H 8.771 8.771 8.340 0.431 RESID 313 (D): N 120.462 120.462 118.786 1.676 RESID 313 (D): HA 4.318 4.318 4.899 -0.581 RESID 313 (D): C 176.665 176.665 177.684 -1.019 RESID 313 (D): CA 56.269 56.269 54.866 1.403 RESID 313 (D): CB 40.393 40.393 42.157 -1.764 RESID 313 (D): H 7.497 7.497 7.766 -0.269 RESID 314 (L): N 120.966 120.966 122.513 -1.547 RESID 314 (L): HA 3.323 3.323 2.746 0.577 RESID 314 (L): C 178.254 178.254 177.700 0.554 RESID 314 (L): CA 58.940 58.940 58.274 0.666 RESID 314 (L): CB 40.961 40.961 41.667 -0.706 RESID 314 (L): H 6.796 6.796 7.539 -0.743 RESID 315 (H): N 116.437 116.437 115.557 0.880 RESID 315 (H): HA 4.218 4.218 4.215 0.003 RESID 315 (H): C 178.165 178.165 178.039 0.126 RESID 315 (H): CA 59.444 59.444 59.506 -0.062 RESID 315 (H): CB 29.267 29.267 29.671 -0.404 RESID 315 (H): H 7.763 7.763 7.795 -0.032 RESID 316 (R): N 119.648 119.648 119.595 0.053 RESID 316 (R): HA 4.077 4.077 4.103 -0.026 RESID 316 (R): C 178.106 178.106 178.343 -0.237 RESID 316 (R): CA 59.167 59.167 59.074 0.093 RESID 316 (R): CB 30.209 30.209 30.124 0.085 RESID 316 (R): H 7.535 7.535 8.184 -0.649 RESID 317 (A): N 122.271 122.271 123.752 -1.481 RESID 317 (A): HA 4.664 4.664 4.170 0.494 RESID 317 (A): C 179.631 179.631 179.847 -0.216 RESID 317 (A): CA 55.333 55.333 55.103 0.230 RESID 317 (A): CB 19.326 19.326 18.668 0.658 RESID 317 (A): H 8.093 8.093 8.554 -0.461 RESID 318 (I): N 117.899 117.899 117.671 0.228 RESID 318 (I): HA 3.546 3.546 3.769 -0.223 RESID 318 (I): C 177.860 177.860 177.789 0.071 RESID 318 (I): CA 65.722 65.722 64.779 0.943 RESID 318 (I): CB 38.656 38.656 37.008 1.648 RESID 318 (I): H 7.856 7.856 8.547 -0.691 RESID 319 (E): N 117.559 117.559 118.001 -0.442 RESID 319 (E): HA 3.981 3.981 4.072 -0.091 RESID 319 (E): C 178.569 178.569 177.772 0.797 RESID 319 (E): CA 59.117 59.117 58.435 0.681 RESID 319 (E): CB 29.743 29.743 29.962 -0.219 RESID 319 (E): H 7.751 7.751 7.649 0.102 RESID 320 (K): N 115.932 115.932 118.218 -2.286 RESID 320 (K): HA 3.954 3.954 4.017 -0.063 RESID 320 (K): C 178.029 178.029 178.547 -0.518 RESID 320 (K): CA 58.287 58.287 58.347 -0.060 RESID 320 (K): CB 33.204 33.204 32.526 0.678 RESID 320 (K): H 8.138 8.138 7.471 0.667 RESID 321 (Y): N 111.650 111.650 114.292 -2.642 RESID 321 (Y): HA 4.641 4.641 4.500 0.141 RESID 321 (Y): C 176.952 176.952 175.449 1.503 RESID 321 (Y): CA 60.163 60.163 58.611 1.552 RESID 321 (Y): CB 39.407 39.407 38.793 0.614 RESID 321 (Y): H 8.026 8.026 7.825 0.201 RESID 322 (N): N 118.891 118.891 118.724 0.167 RESID 322 (N): HA 4.715 4.715 4.607 0.108 RESID 322 (N): C 176.755 176.755 176.259 0.496 RESID 322 (N): CA 56.550 56.550 54.836 1.714 RESID 322 (N): CB 38.690 38.690 38.482 0.208 RESID 322 (N): H 8.280 8.280 7.825 0.455 RESID 323 (G): N 117.951 117.951 113.497 4.454 RESID 323 (G): C 173.038 173.038 173.781 -0.743 RESID 323 (G): CA 45.729 45.729 45.193 0.536 RESID 323 (G): H 8.985 8.985 8.984 0.001 RESID 324 (Y): N 124.372 124.372 122.846 1.526 RESID 324 (Y): HA 4.426 4.426 4.889 -0.463 RESID 324 (Y): C 174.379 174.379 174.062 0.317 RESID 324 (Y): CA 58.062 58.062 56.884 1.178 RESID 324 (Y): CB 41.386 41.386 40.591 0.795 RESID 324 (Y): H 7.914 7.914 8.140 -0.226 RESID 325 (S): N 120.876 120.876 116.336 4.540 RESID 325 (S): HA 5.384 5.384 5.105 0.279 RESID 325 (S): C 173.776 173.776 172.990 0.786 RESID 325 (S): CA 56.680 56.680 56.966 -0.286 RESID 325 (S): CB 64.167 64.167 65.443 -1.276 RESID 325 (S): H 7.632 7.632 7.261 0.371 RESID 326 (I): N 124.535 124.535 124.734 -0.199 RESID 326 (I): HA 4.321 4.321 4.192 0.129 RESID 326 (I): C 174.606 174.606 175.085 -0.479 RESID 326 (I): CA 59.740 59.740 61.046 -1.306 RESID 326 (I): CB 40.124 40.124 40.211 -0.086 RESID 326 (I): H 8.808 8.808 8.216 0.592 RESID 327 (E): N 124.750 124.750 121.451 3.299 RESID 327 (E): HA 3.776 3.776 4.051 -0.275 RESID 327 (E): C 175.857 175.857 175.527 0.330 RESID 327 (E): CA 57.053 57.053 56.968 0.085 RESID 327 (E): CB 27.724 27.724 29.012 -1.288 RESID 327 (E): H 9.208 9.208 8.839 0.369 RESID 328 (G): N 104.063 104.063 105.166 -1.103 RESID 328 (G): C 173.704 173.704 173.064 0.640 RESID 328 (G): CA 45.264 45.264 45.250 0.014 RESID 328 (G): H 8.218 8.218 7.923 0.295 RESID 329 (N): N 122.740 122.740 119.389 3.351 RESID 329 (N): HA 4.741 4.741 4.880 -0.139 RESID 329 (N): C 173.952 173.952 174.686 -0.734 RESID 329 (N): CA 51.900 51.900 52.333 -0.433 RESID 329 (N): CB 38.606 38.606 39.985 -1.379 RESID 329 (N): H 8.177 8.177 8.288 -0.111 RESID 330 (V): N 122.449 122.449 119.654 2.795 RESID 330 (V): HA 4.182 4.182 4.028 0.154 RESID 330 (V): C 176.850 176.850 175.774 1.076 RESID 330 (V): CA 62.411 62.411 63.956 -1.545 RESID 330 (V): CB 31.616 31.616 32.474 -0.858 RESID 330 (V): H 8.486 8.486 8.274 0.212 RESID 331 (L): N 128.505 128.505 127.376 1.129 RESID 331 (L): HA 4.595 4.595 5.292 -0.697 RESID 331 (L): C 176.869 176.869 175.575 1.294 RESID 331 (L): CA 55.864 55.864 52.987 2.877 RESID 331 (L): CB 42.605 42.605 45.355 -2.750 RESID 331 (L): H 9.306 9.306 8.977 0.329 RESID 332 (D): N 123.937 123.937 121.172 2.765 RESID 332 (D): HA 5.207 5.207 5.333 -0.126 RESID 332 (D): C 175.510 175.510 175.259 0.251 RESID 332 (D): CA 52.698 52.698 54.028 -1.330 RESID 332 (D): CB 43.615 43.615 44.746 -1.131 RESID 332 (D): H 8.046 8.046 8.696 -0.650 RESID 333 (V): N 125.781 125.781 120.084 5.697 RESID 333 (V): HA 5.108 5.108 5.085 0.023 RESID 333 (V): C 173.920 173.920 174.838 -0.918 RESID 333 (V): CA 61.360 61.360 60.798 0.562 RESID 333 (V): CB 34.667 34.667 35.028 -0.361 RESID 333 (V): H 8.849 8.849 9.215 -0.366 RESID 334 (K): N 123.704 123.704 125.581 -1.877 RESID 334 (K): HA 4.779 4.779 4.682 0.097 RESID 334 (K): C 175.297 175.297 173.921 1.376 RESID 334 (K): CA 54.057 54.057 55.204 -1.147 RESID 334 (K): CB 37.317 37.317 36.909 0.408 RESID 334 (K): H 8.488 8.488 8.934 -0.446 RESID 335 (S): N 115.337 115.337 116.095 -0.758 RESID 335 (S): HA 4.561 4.561 4.730 -0.169 RESID 335 (S): C 175.109 175.109 174.127 0.982 RESID 335 (S): CA 58.691 58.691 57.295 1.396 RESID 335 (S): CB 63.513 63.513 63.900 -0.387 RESID 335 (S): H 8.855 8.855 8.264 0.591 RESID 336 (K): N 126.504 126.504 124.079 2.425 RESID 336 (K): HA 4.183 4.183 4.242 -0.059 RESID 336 (K): C 176.453 176.453 176.889 -0.436 RESID 336 (K): CA 57.761 57.761 57.174 0.587 RESID 336 (K): CB 33.776 33.776 32.577 1.199 RESID 336 (K): H 8.593 8.593 8.693 -0.100 RESID 337 (E): N 121.885 121.885 117.299 4.586 RESID 337 (E): HA 4.398 4.398 4.075 0.323 RESID 337 (E): C 176.505 176.505 175.390 1.115 RESID 337 (E): CA 56.377 56.377 57.180 -0.803 RESID 337 (E): CB 30.428 30.428 29.830 0.598 RESID 337 (E): H 8.559 8.559 8.073 0.486 RESID 338 (S): N 117.544 117.544 115.621 1.923 RESID 338 (S): HA 4.468 4.468 4.630 -0.162 RESID 338 (S): C 174.613 174.613 172.308 2.305 RESID 338 (S): CA 58.407 58.407 58.040 0.367 RESID 338 (S): CB 63.833 63.833 63.757 0.076 RESID 338 (S): H 8.395 8.395 8.262 0.133 RESID 339 (V): N 121.396 121.396 125.967 -4.571 RESID 339 (V): HA 4.096 4.096 4.565 -0.469 RESID 339 (V): C 175.875 175.875 173.750 2.125 RESID 339 (V): CA 62.414 62.414 62.410 0.004 RESID 339 (V): CB 32.530 32.530 34.026 -1.496 RESID 339 (V): H 8.101 8.101 8.858 -0.757 RESID 340 (H): N 122.057 122.057 126.985 -4.928 RESID 340 (H): HA 4.697 4.697 5.054 -0.357 RESID 340 (H): CA 55.454 55.454 55.696 -0.242 RESID 340 (H): CB 29.823 29.823 32.082 -2.259 RESID 340 (H): H 8.418 8.418 9.013 -0.595 RESID 341 (N): HA 4.690 4.690 4.723 -0.033 RESID 341 (N): CA 53.004 53.004 52.634 0.370 RESID 341 (N): CB 38.889 38.889 41.241 -2.352 RESID 341 (N): H 8.230 8.230 8.597 -0.367 RESID 342 (H): N 114.997 114.997 119.869 -4.872 RESID 342 (H): HA 4.689 4.689 5.050 -0.361 RESID 342 (H): C 174.685 174.685 173.301 1.384 RESID 342 (H): CA 56.000 56.000 55.736 0.264 RESID 342 (H): CB 29.497 29.497 31.465 -1.968 RESID 342 (H): H 7.931 7.931 8.799 -0.868 RESID 343 (S): N 117.719 117.719 118.803 -1.084 RESID 343 (S): HA 4.713 4.713 4.288 0.425 RESID 343 (S): C 174.201 174.201 173.503 0.698 RESID 343 (S): CA 58.170 58.170 57.882 0.288 RESID 343 (S): CB 64.034 64.034 65.800 -1.766 RESID 343 (S): H 8.453 8.453 7.478 0.975 RESID 344 (D): N 122.534 122.534 123.966 -1.432 RESID 344 (D): HA 4.620 4.620 4.548 0.072 RESID 344 (D): C 176.646 176.646 177.156 -0.510 RESID 344 (D): CA 54.865 54.865 54.520 0.345 RESID 344 (D): CB 41.186 41.186 40.966 0.220 RESID 344 (D): H 8.493 8.493 8.515 -0.022 RESID 345 (G): N 108.984 108.984 108.720 0.264 RESID 345 (G): C 174.009 174.009 172.901 1.108 RESID 345 (G): CA 45.311 45.311 44.413 0.898 RESID 345 (G): H 8.333 8.333 7.653 0.680 RESID 346 (D): N 120.258 120.258 119.462 0.796 RESID 346 (D): HA 4.625 4.625 4.763 -0.138 RESID 346 (D): C 176.036 176.036 174.231 1.805 RESID 346 (D): CA 54.404 54.404 53.974 0.430 RESID 346 (D): CB 41.245 41.245 41.834 -0.590 RESID 346 (D): H 8.184 8.184 8.154 0.030 RESID 347 (D): N 120.309 120.309 123.064 -2.755 RESID 347 (D): HA 4.620 4.620 5.078 -0.458 RESID 347 (D): C 176.037 176.037 174.500 1.537 RESID 347 (D): CA 54.339 54.339 53.522 0.817 RESID 347 (D): CB 40.920 40.920 43.900 -2.980 RESID 347 (D): H 8.366 8.366 8.563 -0.197 RESID 348 (V): N 119.000 119.000 121.356 -2.356 RESID 348 (V): HA 4.131 4.131 4.440 -0.309 RESID 348 (V): C 175.657 175.657 173.668 1.989 RESID 348 (V): CA 62.011 62.011 62.135 -0.124 RESID 348 (V): CB 32.924 32.924 34.333 -1.409 RESID 348 (V): H 7.953 7.953 8.480 -0.527 RESID 349 (D): N 123.953 123.953 127.432 -3.479 RESID 349 (D): HA 4.627 4.627 4.954 -0.327 RESID 349 (D): C 175.592 175.592 174.406 1.186 RESID 349 (D): CA 54.263 54.263 53.677 0.586 RESID 349 (D): CB 41.188 41.188 42.728 -1.540 RESID 349 (D): H 8.389 8.389 8.704 -0.315 RESID 350 (I): N 122.861 122.861 118.583 4.278 RESID 350 (I): HA 4.444 4.444 4.833 -0.389 RESID 350 (I): CA 58.382 58.382 59.263 -0.881 RESID 350 (I): CB 38.699 38.699 39.973 -1.274 RESID 350 (I): H 8.039 8.039 8.273 -0.234 RESID 351 (P): HA 4.410 4.410 4.830 -0.420 RESID 351 (P): C 176.898 176.898 175.388 1.510 RESID 351 (P): CA 63.021 63.021 62.728 0.293 RESID 351 (P): CB 32.127 32.127 33.558 -1.431 RESID 352 (M): N 121.346 121.346 120.808 0.538 RESID 352 (M): HA 4.477 4.477 4.524 -0.047 RESID 352 (M): C 176.030 176.030 174.695 1.335 RESID 352 (M): CA 55.216 55.216 54.642 0.574 RESID 352 (M): CB 33.310 33.310 34.784 -1.474 RESID 352 (M): H 8.498 8.498 8.086 0.412 RESID 353 (D): N 121.843 121.843 123.276 -1.433 RESID 353 (D): HA 4.620 4.620 4.750 -0.130 RESID 353 (D): C 175.777 175.777 174.823 0.954 RESID 353 (D): CA 54.312 54.312 54.067 0.245 RESID 353 (D): CB 41.331 41.331 41.458 -0.127 RESID 353 (D): H 8.370 8.370 8.315 0.055 RESID 354 (D): N 121.165 121.165 120.240 0.925 RESID 354 (D): HA 4.629 4.629 4.733 -0.104 RESID 354 (D): C 176.066 176.066 174.833 1.233 RESID 354 (D): CA 53.996 53.996 54.450 -0.455 RESID 354 (D): CB 41.084 41.084 41.800 -0.716 RESID 354 (D): H 8.337 8.337 8.369 -0.032 RESID 355 (S): N 117.366 117.366 119.351 -1.985 RESID 355 (S): HA 4.696 4.696 5.050 -0.354 RESID 355 (S): CA 56.639 56.639 56.932 -0.293 RESID 355 (S): CB 63.179 63.179 64.050 -0.871 RESID 355 (S): H 8.238 8.238 8.394 -0.156 RESID 356 (P): HA 4.484 4.484 4.716 -0.232 RESID 356 (P): C 176.944 176.944 175.458 1.486 RESID 356 (P): CA 63.156 63.156 62.914 0.241 RESID 356 (P): CB 32.041 32.041 32.858 -0.817 RESID 357 (V): N 120.070 120.070 121.421 -1.351 RESID 357 (V): HA 4.129 4.129 4.481 -0.352 RESID 357 (V): C 175.274 175.274 174.096 1.178 RESID 357 (V): CA 62.292 62.292 62.112 0.180 RESID 357 (V): CB 32.704 32.704 34.380 -1.676 RESID 357 (V): H 8.255 8.255 8.909 -0.654 N HA C CA CB H RESID 262 (E): 2.750 0.069 1.893 -0.028 -1.117 0.371 RESID 263 (V): 0.751 -0.065 0.630 -0.902 -1.824 -0.067 RESID 264 (I): 1.102 -0.179 -0.439 -0.717 -1.074 0.272 RESID 265 (V): 8.151 -0.294 -0.463 0.650 -1.149 -0.227 RESID 266 (K): -0.113 0.511 0.083 -0.944 -0.005 0.965 RESID 267 (N): -2.871 0.015 1.112 -0.996 -0.357 -0.537 RESID 268 (L): -2.683 -0.032 ----- -1.364 1.429 1.404 RESID 269 (P): ----- -0.139 0.656 0.055 -0.956 ----- RESID 270 (A): 6.086 -0.151 -2.160 0.054 -0.209 0.442 RESID 271 (S): -3.209 -0.222 1.094 -0.963 -0.738 -0.429 RESID 272 (V): 1.041 -0.450 0.884 2.978 -2.389 -0.115 RESID 273 (N): -0.535 -0.099 0.153 -1.488 -1.543 -0.926 RESID 274 (W): -3.639 -0.164 0.080 -0.355 -1.976 0.014 RESID 275 (Q): 5.283 0.109 -0.346 1.025 0.013 -1.385 RESID 276 (A): -0.581 0.114 0.571 -0.068 0.155 0.297 RESID 277 (L): -0.359 0.021 -0.271 0.076 -0.251 0.070 RESID 278 (K): 0.046 -0.239 -1.251 0.838 0.135 0.103 RESID 279 (D): -1.004 -0.033 0.022 0.574 0.211 0.224 RESID 280 (I): 0.441 0.219 1.750 0.840 1.457 0.733 RESID 281 (F): 1.298 -0.451 -0.356 2.381 -0.648 0.059 RESID 282 (K): -1.711 0.493 ----- 0.333 -0.434 0.022 RESID 283 (E): ----- 0.119 0.171 -0.257 0.162 ----- RESID 284 (C): -1.148 0.109 -3.427 -0.006 0.243 0.568 RESID 285 (G): -4.733 ----- -1.814 -0.774 ----- -0.673 RESID 286 (N): -1.919 -0.151 1.612 1.788 -3.250 0.320 RESID 287 (V): 5.243 -0.696 -0.175 0.635 -0.795 0.074 RESID 288 (A): 0.972 -0.602 1.232 1.305 -1.462 0.349 RESID 289 (H): -1.880 -0.341 -1.624 -0.377 -0.775 -0.875 RESID 290 (A): 0.944 0.604 -0.625 -0.444 -0.021 0.493 RESID 291 (D): 0.005 0.104 -0.434 -0.155 1.376 0.225 RESID 292 (V): -2.797 -0.021 1.039 -0.106 0.076 -0.367 RESID 293 (E): 3.072 -0.429 -0.484 1.189 -1.579 0.377 RESID 294 (L): 0.338 0.507 1.241 -1.040 1.314 0.097 RESID 295 (D): 0.812 -0.073 0.692 -2.150 -2.128 0.809 RESID 296 (G): -6.508 ----- -0.328 0.114 ----- -0.207 RESID 297 (D): -1.839 0.293 -0.510 -0.294 0.783 0.523 RESID 298 (G): 0.263 ----- -0.342 0.709 ----- 0.266 RESID 299 (V): 3.474 -0.365 0.472 1.030 -2.460 0.732 RESID 300 (S): -3.246 0.304 3.011 -1.192 -0.124 -0.156 RESID 301 (T): 1.972 0.118 0.378 -0.090 1.029 0.246 RESID 302 (G): 0.153 ----- -2.090 -0.164 ----- 0.820 RESID 303 (S): -6.210 1.282 -1.354 -2.297 0.649 -0.492 RESID 304 (G): 2.306 ----- 0.096 -0.039 ----- 0.827 RESID 305 (T): -2.309 0.200 -0.523 -1.546 1.207 0.364 RESID 306 (V): -3.124 -0.176 -0.641 0.029 0.037 -1.007 RESID 307 (S): -1.163 0.215 0.318 -2.000 0.630 -0.022 RESID 308 (F): -2.791 0.761 -1.256 -1.154 1.614 0.355 RESID 309 (Y): -1.284 0.062 0.482 1.674 0.223 0.435 RESID 310 (D): 3.071 0.164 0.764 -0.785 1.269 0.683 RESID 311 (I): 5.301 0.165 -0.636 -1.587 0.400 0.156 RESID 312 (K): 3.442 0.087 1.120 0.449 0.107 0.431 RESID 313 (D): 1.676 -0.581 -1.019 1.403 -1.764 -0.269 RESID 314 (L): -1.547 0.577 0.554 0.666 -0.706 -0.743 RESID 315 (H): 0.880 0.003 0.126 -0.062 -0.404 -0.032 RESID 316 (R): 0.053 -0.026 -0.237 0.093 0.085 -0.649 RESID 317 (A): -1.481 0.494 -0.216 0.230 0.658 -0.461 RESID 318 (I): 0.228 -0.223 0.071 0.943 1.648 -0.691 RESID 319 (E): -0.442 -0.091 0.797 0.681 -0.219 0.102 RESID 320 (K): -2.286 -0.063 -0.518 -0.060 0.678 0.667 RESID 321 (Y): -2.642 0.141 1.503 1.552 0.614 0.201 RESID 322 (N): 0.167 0.108 0.496 1.714 0.208 0.455 RESID 323 (G): 4.454 ----- -0.743 0.536 ----- 0.001 RESID 324 (Y): 1.526 -0.463 0.317 1.178 0.795 -0.226 RESID 325 (S): 4.540 0.279 0.786 -0.286 -1.276 0.371 RESID 326 (I): -0.199 0.129 -0.479 -1.306 -0.086 0.592 RESID 327 (E): 3.299 -0.275 0.330 0.085 -1.288 0.369 RESID 328 (G): -1.103 ----- 0.640 0.014 ----- 0.295 RESID 329 (N): 3.351 -0.139 -0.734 -0.433 -1.379 -0.111 RESID 330 (V): 2.795 0.154 1.076 -1.545 -0.858 0.212 RESID 331 (L): 1.129 -0.697 1.294 2.877 -2.750 0.329 RESID 332 (D): 2.765 -0.126 0.251 -1.330 -1.131 -0.650 RESID 333 (V): 5.697 0.023 -0.918 0.562 -0.361 -0.366 RESID 334 (K): -1.877 0.097 1.376 -1.147 0.408 -0.446 RESID 335 (S): -0.758 -0.169 0.982 1.396 -0.387 0.591 RESID 336 (K): 2.425 -0.059 -0.436 0.587 1.199 -0.100 RESID 337 (E): 4.586 0.323 1.115 -0.803 0.598 0.486 RESID 338 (S): 1.923 -0.162 2.305 0.367 0.076 0.133 RESID 339 (V): -4.571 -0.469 2.125 0.004 -1.496 -0.757 RESID 340 (H): -4.928 -0.357 ----- -0.242 -2.259 -0.595 RESID 341 (N): ----- -0.033 ----- 0.370 -2.352 -0.367 RESID 342 (H): -4.872 -0.361 1.384 0.264 -1.968 -0.868 RESID 343 (S): -1.084 0.425 0.698 0.288 -1.766 0.975 RESID 344 (D): -1.432 0.072 -0.510 0.345 0.220 -0.022 RESID 345 (G): 0.264 ----- 1.108 0.898 ----- 0.680 RESID 346 (D): 0.796 -0.138 1.805 0.430 -0.590 0.030 RESID 347 (D): -2.755 -0.458 1.537 0.817 -2.980 -0.197 RESID 348 (V): -2.356 -0.309 1.989 -0.124 -1.409 -0.527 RESID 349 (D): -3.479 -0.327 1.186 0.586 -1.540 -0.315 RESID 350 (I): 4.278 -0.389 ----- -0.881 -1.274 -0.234 RESID 351 (P): ----- -0.420 1.510 0.293 -1.431 ----- RESID 352 (M): 0.538 -0.047 1.335 0.574 -1.474 0.412 RESID 353 (D): -1.433 -0.130 0.954 0.245 -0.127 0.055 RESID 354 (D): 0.925 -0.104 1.233 -0.455 -0.716 -0.032 RESID 355 (S): -1.985 -0.354 ----- -0.293 -0.871 -0.156 RESID 356 (P): ----- -0.232 1.486 0.241 -0.817 ----- RESID 357 (V): -1.351 -0.352 1.178 0.180 -1.676 -0.654 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 91 Average Difference: -0.070 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 104 Average Difference: -0.009 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 91 Average Difference: -0.307 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 97 Average Difference: -0.055 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 89 Average Difference: 0.480 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 92 Average Difference: -0.045 +/- 0.513 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.406 -0.138 RESID 261 (S): CA 58.056 58.056 59.012 -0.956 RESID 261 (S): CB 64.198 64.198 63.595 0.603 RESID 262 (E): N 122.466 122.466 116.215 6.251 RESID 262 (E): HA 5.306 5.306 4.038 1.268 RESID 262 (E): C 176.146 176.146 174.903 1.243 RESID 262 (E): CA 55.340 55.340 57.592 -2.252 RESID 262 (E): CB 33.413 33.413 29.600 3.813 RESID 262 (E): H 8.517 8.517 8.423 0.094 RESID 263 (V): N 116.297 116.297 113.212 3.085 RESID 263 (V): HA 4.961 4.961 5.157 -0.196 RESID 263 (V): C 174.278 174.278 174.241 0.037 RESID 263 (V): CA 59.126 59.126 59.807 -0.681 RESID 263 (V): CB 33.779 33.779 35.451 -1.672 RESID 263 (V): H 9.133 9.133 8.754 0.379 RESID 264 (I): N 121.990 121.990 121.277 0.713 RESID 264 (I): HA 4.815 4.815 4.876 -0.061 RESID 264 (I): C 174.622 174.622 174.598 0.024 RESID 264 (I): CA 58.793 58.793 59.935 -1.142 RESID 264 (I): CB 40.049 40.049 41.777 -1.728 RESID 264 (I): H 9.118 9.118 8.757 0.361 RESID 265 (V): N 128.300 128.300 120.519 7.781 RESID 265 (V): HA 5.080 5.080 5.054 0.026 RESID 265 (V): C 173.923 173.923 174.855 -0.932 RESID 265 (V): CA 60.044 60.044 60.174 -0.130 RESID 265 (V): CB 33.882 33.882 34.342 -0.459 RESID 265 (V): H 8.946 8.946 9.144 -0.198 RESID 266 (K): N 124.310 124.310 126.720 -2.410 RESID 266 (K): HA 5.244 5.244 4.671 0.573 RESID 266 (K): C 175.941 175.941 174.781 1.160 RESID 266 (K): CA 54.595 54.595 56.044 -1.449 RESID 266 (K): CB 36.287 36.287 32.198 4.089 RESID 266 (K): H 9.313 9.313 8.231 1.082 RESID 267 (N): N 114.896 114.896 118.320 -3.424 RESID 267 (N): HA 4.374 4.374 4.715 -0.341 RESID 267 (N): C 176.057 176.057 174.524 1.533 RESID 267 (N): CA 53.649 53.649 53.651 -0.002 RESID 267 (N): CB 37.770 37.770 39.889 -2.119 RESID 267 (N): H 8.292 8.292 8.649 -0.357 RESID 268 (L): N 118.978 118.978 125.203 -6.225 RESID 268 (L): HA 4.108 4.108 4.283 -0.175 RESID 268 (L): CA 53.461 53.461 55.182 -1.722 RESID 268 (L): CB 42.731 42.731 41.761 0.970 RESID 268 (L): H 9.053 9.053 8.397 0.656 RESID 269 (P): HA 4.446 4.446 4.796 -0.350 RESID 269 (P): C 178.123 178.123 177.933 0.190 RESID 269 (P): CA 62.348 62.348 61.797 0.551 RESID 269 (P): CB 31.766 31.766 33.026 -1.260 RESID 270 (A): N 126.727 126.727 121.303 5.424 RESID 270 (A): HA 3.971 3.971 4.105 -0.134 RESID 270 (A): C 177.118 177.118 178.639 -1.521 RESID 270 (A): CA 54.690 54.690 54.309 0.381 RESID 270 (A): CB 18.042 18.042 18.203 -0.161 RESID 270 (A): H 8.991 8.991 8.543 0.448 RESID 271 (S): N 108.301 108.301 113.273 -4.972 RESID 271 (S): HA 4.171 4.171 4.341 -0.170 RESID 271 (S): C 175.441 175.441 174.514 0.927 RESID 271 (S): CA 58.570 58.570 59.483 -0.913 RESID 271 (S): CB 62.829 62.829 63.199 -0.370 RESID 271 (S): H 7.685 7.685 8.223 -0.538 RESID 272 (V): N 123.305 123.305 120.799 2.506 RESID 272 (V): HA 3.777 3.777 4.192 -0.415 RESID 272 (V): C 174.279 174.279 174.000 0.279 RESID 272 (V): CA 63.763 63.763 60.745 3.018 RESID 272 (V): CB 31.343 31.343 34.539 -3.196 RESID 272 (V): H 7.331 7.331 7.732 -0.401 RESID 273 (N): N 126.197 126.197 124.405 1.792 RESID 273 (N): HA 4.975 4.975 5.037 -0.062 RESID 273 (N): C 176.019 176.019 175.816 0.203 RESID 273 (N): CA 50.787 50.787 52.271 -1.484 RESID 273 (N): CB 39.270 39.270 41.117 -1.847 RESID 273 (N): H 7.378 7.378 8.217 -0.839 RESID 274 (W): N 118.287 118.287 122.181 -3.894 RESID 274 (W): HA 3.981 3.981 4.296 -0.315 RESID 274 (W): C 176.644 176.644 176.636 0.008 RESID 274 (W): CA 61.017 61.017 61.334 -0.317 RESID 274 (W): CB 27.390 27.390 29.353 -1.963 RESID 274 (W): H 8.812 8.812 8.909 -0.097 RESID 275 (Q): N 122.205 122.205 117.727 4.478 RESID 275 (Q): HA 3.179 3.179 3.053 0.126 RESID 275 (Q): C 177.836 177.836 177.994 -0.158 RESID 275 (Q): CA 59.238 59.238 58.051 1.187 RESID 275 (Q): CB 27.180 27.180 27.653 -0.473 RESID 275 (Q): H 6.826 6.826 8.101 -1.275 RESID 276 (A): N 122.157 122.157 122.687 -0.530 RESID 276 (A): HA 4.154 4.154 4.037 0.117 RESID 276 (A): C 179.907 179.907 179.297 0.610 RESID 276 (A): CA 54.336 54.336 54.413 -0.077 RESID 276 (A): CB 18.551 18.551 18.180 0.371 RESID 276 (A): H 7.716 7.716 7.512 0.204 RESID 277 (L): N 119.644 119.644 119.858 -0.214 RESID 277 (L): HA 3.930 3.930 4.010 -0.080 RESID 277 (L): C 178.144 178.144 179.126 -0.982 RESID 277 (L): CA 57.713 57.713 57.887 -0.174 RESID 277 (L): CB 41.636 41.636 42.013 -0.377 RESID 277 (L): H 8.380 8.380 8.072 0.308 RESID 278 (K): N 118.856 118.856 119.149 -0.293 RESID 278 (K): HA 3.649 3.649 3.986 -0.337 RESID 278 (K): C 177.396 177.396 178.519 -1.123 RESID 278 (K): CA 60.681 60.681 59.107 1.574 RESID 278 (K): CB 32.020 32.020 31.649 0.371 RESID 278 (K): H 8.093 8.093 7.844 0.249 RESID 279 (D): N 117.543 117.543 118.769 -1.226 RESID 279 (D): HA 4.394 4.394 4.401 -0.007 RESID 279 (D): C 178.768 178.768 177.740 1.028 RESID 279 (D): CA 57.440 57.440 56.208 1.232 RESID 279 (D): CB 40.328 40.328 40.576 -0.248 RESID 279 (D): H 7.878 7.878 7.504 0.374 RESID 280 (I): N 119.942 119.942 118.350 1.592 RESID 280 (I): HA 3.713 3.713 3.531 0.182 RESID 280 (I): C 178.626 178.626 176.561 2.065 RESID 280 (I): CA 64.997 64.997 63.960 1.037 RESID 280 (I): CB 38.933 38.933 37.713 1.220 RESID 280 (I): H 8.019 8.019 7.230 0.789 RESID 281 (F): N 117.034 117.034 113.666 3.368 RESID 281 (F): HA 4.046 4.046 4.443 -0.397 RESID 281 (F): C 177.395 177.395 177.190 0.205 RESID 281 (F): CA 61.843 61.843 58.103 3.740 RESID 281 (F): CB 39.057 39.057 39.360 -0.303 RESID 281 (F): H 7.797 7.797 7.619 0.178 RESID 282 (K): N 120.974 120.974 122.654 -1.680 RESID 282 (K): HA 5.024 5.024 4.221 0.803 RESID 282 (K): CA 57.912 57.912 59.040 -1.128 RESID 282 (K): CB 31.334 31.334 31.908 -0.574 RESID 282 (K): H 8.570 8.570 7.653 0.917 RESID 283 (E): HA 4.251 4.251 4.215 0.036 RESID 283 (E): C 177.719 177.719 177.859 -0.140 RESID 283 (E): CA 58.107 58.107 58.090 0.017 RESID 283 (E): CB 29.676 29.676 28.755 0.921 RESID 284 (C): N 115.390 115.390 119.307 -3.917 RESID 284 (C): HA 4.380 4.380 4.236 0.144 RESID 284 (C): C 172.561 172.561 174.272 -1.711 RESID 284 (C): CA 59.478 59.478 59.284 0.194 RESID 284 (C): CB 28.969 28.969 28.228 0.741 RESID 284 (C): H 8.256 8.256 7.887 0.369 RESID 285 (G): N 104.599 104.599 105.926 -1.327 RESID 285 (G): C 171.719 171.719 171.826 -0.107 RESID 285 (G): CA 44.256 44.256 44.190 0.066 RESID 285 (G): H 7.442 7.442 7.224 0.218 RESID 286 (N): N 115.645 115.645 119.869 -4.224 RESID 286 (N): HA 4.846 4.846 4.575 0.271 RESID 286 (N): C 175.699 175.699 175.190 0.509 RESID 286 (N): CA 53.958 53.958 53.577 0.381 RESID 286 (N): CB 38.340 38.340 38.438 -0.098 RESID 286 (N): H 8.269 8.269 8.447 -0.178 RESID 287 (V): N 127.952 127.952 123.402 4.550 RESID 287 (V): HA 3.695 3.695 4.122 -0.427 RESID 287 (V): C 175.170 175.170 176.452 -1.282 RESID 287 (V): CA 62.414 62.414 63.689 -1.275 RESID 287 (V): CB 33.631 33.631 32.759 0.872 RESID 287 (V): H 8.543 8.543 8.342 0.201 RESID 288 (A): N 131.483 131.483 130.819 0.664 RESID 288 (A): HA 3.997 3.997 4.053 -0.056 RESID 288 (A): C 177.456 177.456 176.486 0.970 RESID 288 (A): CA 53.564 53.564 52.790 0.774 RESID 288 (A): CB 18.061 18.061 18.924 -0.862 RESID 288 (A): H 8.655 8.655 7.999 0.656 RESID 289 (H): N 114.051 114.051 115.690 -1.639 RESID 289 (H): HA 4.488 4.488 4.776 -0.288 RESID 289 (H): C 171.348 171.348 172.825 -1.477 RESID 289 (H): CA 55.454 55.454 55.778 -0.324 RESID 289 (H): CB 32.093 32.093 32.298 -0.206 RESID 289 (H): H 7.212 7.212 8.125 -0.913 RESID 290 (A): N 124.846 124.846 123.229 1.617 RESID 290 (A): HA 5.005 5.005 4.181 0.824 RESID 290 (A): C 174.099 174.099 174.782 -0.683 RESID 290 (A): CA 51.062 51.062 51.936 -0.874 RESID 290 (A): CB 22.636 22.636 22.366 0.270 RESID 290 (A): H 7.907 7.907 7.614 0.293 RESID 291 (D): N 118.737 118.737 117.985 0.752 RESID 291 (D): HA 4.819 4.819 4.649 0.170 RESID 291 (D): C 173.359 173.359 173.677 -0.318 RESID 291 (D): CA 53.586 53.586 53.571 0.015 RESID 291 (D): CB 45.457 45.457 44.606 0.851 RESID 291 (D): H 8.679 8.679 8.639 0.040 RESID 292 (V): N 120.248 120.248 120.443 -0.195 RESID 292 (V): HA 4.343 4.343 4.335 0.008 RESID 292 (V): C 175.184 175.184 174.533 0.651 RESID 292 (V): CA 61.907 61.907 61.740 0.167 RESID 292 (V): CB 35.015 35.015 34.771 0.244 RESID 292 (V): H 7.817 7.817 8.297 -0.480 RESID 293 (E): N 129.140 129.140 124.688 4.452 RESID 293 (E): HA 4.172 4.172 4.695 -0.523 RESID 293 (E): C 174.799 174.799 175.422 -0.623 RESID 293 (E): CA 57.115 57.115 55.358 1.757 RESID 293 (E): CB 29.614 29.614 32.534 -2.920 RESID 293 (E): H 8.873 8.873 8.542 0.331 RESID 294 (L): N 126.161 126.161 121.990 4.171 RESID 294 (L): HA 5.005 5.005 4.577 0.428 RESID 294 (L): C 177.922 177.922 176.440 1.482 RESID 294 (L): CA 52.857 52.857 53.952 -1.095 RESID 294 (L): CB 44.511 44.511 43.309 1.202 RESID 294 (L): H 8.577 8.577 8.525 0.052 RESID 295 (D): N 121.816 121.816 118.023 3.793 RESID 295 (D): HA 4.617 4.617 4.701 -0.084 RESID 295 (D): C 178.594 178.594 176.583 2.011 RESID 295 (D): CA 52.092 52.092 53.156 -1.064 RESID 295 (D): CB 40.970 40.970 44.166 -3.196 RESID 295 (D): H 8.946 8.946 8.347 0.599 RESID 296 (G): N 105.753 105.753 110.139 -4.386 RESID 296 (G): C 174.888 174.888 174.826 0.062 RESID 296 (G): CA 46.632 46.632 46.836 -0.204 RESID 296 (G): H 8.620 8.620 8.716 -0.096 RESID 297 (D): N 119.386 119.386 119.129 0.257 RESID 297 (D): HA 4.892 4.892 4.749 0.143 RESID 297 (D): C 176.510 176.510 177.593 -1.083 RESID 297 (D): CA 53.998 53.998 53.835 0.163 RESID 297 (D): CB 41.832 41.832 41.051 0.781 RESID 297 (D): H 8.382 8.382 8.287 0.096 RESID 298 (G): N 108.803 108.803 109.142 -0.339 RESID 298 (G): C 173.448 173.448 175.447 -1.999 RESID 298 (G): CA 45.954 45.954 46.385 -0.431 RESID 298 (G): H 8.296 8.296 8.040 0.256 RESID 299 (V): N 123.791 123.791 116.552 7.239 RESID 299 (V): HA 4.010 4.010 3.662 0.348 RESID 299 (V): C 175.904 175.904 174.296 1.608 RESID 299 (V): CA 61.718 61.718 63.804 -2.086 RESID 299 (V): CB 32.150 32.150 30.239 1.911 RESID 299 (V): H 8.371 8.371 8.634 -0.263 RESID 300 (S): N 119.975 119.975 109.939 10.036 RESID 300 (S): HA 4.707 4.707 4.630 0.077 RESID 300 (S): C 177.741 177.741 173.309 4.432 RESID 300 (S): CA 58.471 58.471 57.762 0.709 RESID 300 (S): CB 63.660 63.660 65.063 -1.403 RESID 300 (S): H 8.660 8.660 7.610 1.050 RESID 301 (T): N 117.522 117.522 112.322 5.200 RESID 301 (T): HA 4.457 4.457 4.420 0.037 RESID 301 (T): C 176.867 176.867 176.189 0.678 RESID 301 (T): CA 62.090 62.090 62.365 -0.275 RESID 301 (T): CB 70.195 70.195 70.385 -0.190 RESID 301 (T): H 8.780 8.780 8.547 0.233 RESID 302 (G): N 111.817 111.817 110.617 1.200 RESID 302 (G): C 172.472 172.472 174.717 -2.245 RESID 302 (G): CA 45.221 45.221 45.958 -0.737 RESID 302 (G): H 9.374 9.374 8.178 1.196 RESID 303 (S): N 113.609 113.609 121.859 -8.250 RESID 303 (S): HA 5.783 5.783 4.273 1.510 RESID 303 (S): C 172.913 172.913 174.011 -1.098 RESID 303 (S): CA 56.175 56.175 60.787 -4.612 RESID 303 (S): CB 65.255 65.255 63.314 1.941 RESID 303 (S): H 7.446 7.446 8.052 -0.606 RESID 304 (G): N 110.511 110.511 111.871 -1.360 RESID 304 (G): C 172.114 172.114 172.530 -0.416 RESID 304 (G): CA 45.456 45.456 45.221 0.235 RESID 304 (G): H 9.372 9.372 7.779 1.593 RESID 305 (T): N 114.043 114.043 113.362 0.681 RESID 305 (T): HA 5.370 5.370 5.077 0.293 RESID 305 (T): C 173.358 173.358 174.038 -0.680 RESID 305 (T): CA 60.382 60.382 60.195 0.187 RESID 305 (T): CB 72.058 72.058 70.915 1.143 RESID 305 (T): H 8.749 8.749 8.638 0.111 RESID 306 (V): N 121.878 121.878 122.888 -1.010 RESID 306 (V): HA 4.334 4.334 4.368 -0.034 RESID 306 (V): C 173.782 173.782 174.807 -1.025 RESID 306 (V): CA 60.893 60.893 61.240 -0.347 RESID 306 (V): CB 34.654 34.654 34.349 0.305 RESID 306 (V): H 8.296 8.296 9.186 -0.890 RESID 307 (S): N 119.963 119.963 120.663 -0.700 RESID 307 (S): HA 5.085 5.085 4.828 0.257 RESID 307 (S): C 173.704 173.704 173.537 0.167 RESID 307 (S): CA 55.881 55.881 58.715 -2.834 RESID 307 (S): CB 64.821 64.821 64.563 0.258 RESID 307 (S): H 8.612 8.612 8.510 0.102 RESID 308 (F): N 122.794 122.794 122.059 0.735 RESID 308 (F): HA 4.849 4.849 4.461 0.388 RESID 308 (F): C 175.685 175.685 176.498 -0.813 RESID 308 (F): CA 57.582 57.582 57.235 0.347 RESID 308 (F): CB 42.226 42.226 42.737 -0.511 RESID 308 (F): H 8.774 8.774 8.347 0.427 RESID 309 (Y): N 118.692 118.692 120.108 -1.416 RESID 309 (Y): HA 4.360 4.360 4.273 0.087 RESID 309 (Y): C 175.916 175.916 175.911 0.005 RESID 309 (Y): CA 61.346 61.346 60.019 1.327 RESID 309 (Y): CB 38.808 38.808 38.830 -0.022 RESID 309 (Y): H 8.017 8.017 7.833 0.184 RESID 310 (D): N 119.062 119.062 113.696 5.366 RESID 310 (D): HA 5.041 5.041 4.860 0.181 RESID 310 (D): C 176.836 176.836 176.363 0.473 RESID 310 (D): CA 52.683 52.683 53.303 -0.620 RESID 310 (D): CB 44.104 44.104 41.938 2.166 RESID 310 (D): H 8.624 8.624 8.059 0.565 RESID 311 (I): N 127.591 127.591 122.027 5.564 RESID 311 (I): HA 4.000 4.000 3.732 0.268 RESID 311 (I): C 176.573 176.573 177.755 -1.182 RESID 311 (I): CA 62.739 62.739 65.060 -2.321 RESID 311 (I): CB 38.342 38.342 37.990 0.352 RESID 311 (I): H 8.715 8.715 8.731 -0.016 RESID 312 (K): N 122.127 122.127 119.084 3.043 RESID 312 (K): HA 4.099 4.099 3.847 0.252 RESID 312 (K): C 179.385 179.385 178.605 0.780 RESID 312 (K): CA 59.436 59.436 59.490 -0.054 RESID 312 (K): CB 31.522 31.522 31.658 -0.136 RESID 312 (K): H 8.771 8.771 8.466 0.305 RESID 313 (D): N 120.462 120.462 120.208 0.254 RESID 313 (D): HA 4.318 4.318 4.854 -0.536 RESID 313 (D): C 176.665 176.665 178.454 -1.789 RESID 313 (D): CA 56.269 56.269 55.830 0.439 RESID 313 (D): CB 40.393 40.393 41.749 -1.357 RESID 313 (D): H 7.497 7.497 7.851 -0.354 RESID 314 (L): N 120.966 120.966 123.345 -2.379 RESID 314 (L): HA 3.323 3.323 2.981 0.342 RESID 314 (L): C 178.254 178.254 177.867 0.387 RESID 314 (L): CA 58.940 58.940 58.515 0.425 RESID 314 (L): CB 40.961 40.961 41.828 -0.867 RESID 314 (L): H 6.796 6.796 8.280 -1.484 RESID 315 (H): N 116.437 116.437 116.119 0.318 RESID 315 (H): HA 4.218 4.218 4.150 0.068 RESID 315 (H): C 178.165 178.165 177.916 0.249 RESID 315 (H): CA 59.444 59.444 59.522 -0.078 RESID 315 (H): CB 29.267 29.267 29.756 -0.489 RESID 315 (H): H 7.763 7.763 8.226 -0.463 RESID 316 (R): N 119.648 119.648 118.942 0.706 RESID 316 (R): HA 4.077 4.077 4.080 -0.003 RESID 316 (R): C 178.106 178.106 178.028 0.078 RESID 316 (R): CA 59.167 59.167 58.822 0.345 RESID 316 (R): CB 30.209 30.209 29.611 0.598 RESID 316 (R): H 7.535 7.535 7.994 -0.459 RESID 317 (A): N 122.271 122.271 123.801 -1.530 RESID 317 (A): HA 4.664 4.664 4.255 0.409 RESID 317 (A): C 179.631 179.631 180.104 -0.473 RESID 317 (A): CA 55.333 55.333 55.238 0.095 RESID 317 (A): CB 19.326 19.326 18.544 0.782 RESID 317 (A): H 8.093 8.093 8.575 -0.482 RESID 318 (I): N 117.899 117.899 118.040 -0.141 RESID 318 (I): HA 3.546 3.546 3.806 -0.260 RESID 318 (I): C 177.860 177.860 177.998 -0.138 RESID 318 (I): CA 65.722 65.722 64.779 0.943 RESID 318 (I): CB 38.656 38.656 37.148 1.508 RESID 318 (I): H 7.856 7.856 8.672 -0.816 RESID 319 (E): N 117.559 117.559 118.961 -1.402 RESID 319 (E): HA 3.981 3.981 4.084 -0.103 RESID 319 (E): C 178.569 178.569 177.724 0.845 RESID 319 (E): CA 59.117 59.117 58.387 0.730 RESID 319 (E): CB 29.743 29.743 29.771 -0.028 RESID 319 (E): H 7.751 7.751 7.676 0.075 RESID 320 (K): N 115.932 115.932 118.255 -2.323 RESID 320 (K): HA 3.954 3.954 3.979 -0.025 RESID 320 (K): C 178.029 178.029 178.472 -0.443 RESID 320 (K): CA 58.287 58.287 57.975 0.312 RESID 320 (K): CB 33.204 33.204 32.253 0.951 RESID 320 (K): H 8.138 8.138 7.858 0.280 RESID 321 (Y): N 111.650 111.650 113.120 -1.470 RESID 321 (Y): HA 4.641 4.641 4.522 0.118 RESID 321 (Y): C 176.952 176.952 175.501 1.451 RESID 321 (Y): CA 60.163 60.163 58.728 1.435 RESID 321 (Y): CB 39.407 39.407 38.856 0.551 RESID 321 (Y): H 8.026 8.026 7.845 0.181 RESID 322 (N): N 118.891 118.891 119.010 -0.119 RESID 322 (N): HA 4.715 4.715 4.643 0.072 RESID 322 (N): C 176.755 176.755 176.401 0.354 RESID 322 (N): CA 56.550 56.550 54.818 1.732 RESID 322 (N): CB 38.690 38.690 37.903 0.787 RESID 322 (N): H 8.280 8.280 7.679 0.601 RESID 323 (G): N 117.951 117.951 113.653 4.298 RESID 323 (G): C 173.038 173.038 174.127 -1.089 RESID 323 (G): CA 45.729 45.729 45.193 0.536 RESID 323 (G): H 8.985 8.985 8.942 0.043 RESID 324 (Y): N 124.372 124.372 122.821 1.551 RESID 324 (Y): HA 4.426 4.426 4.738 -0.312 RESID 324 (Y): C 174.379 174.379 174.402 -0.023 RESID 324 (Y): CA 58.062 58.062 58.486 -0.424 RESID 324 (Y): CB 41.386 41.386 40.054 1.332 RESID 324 (Y): H 7.914 7.914 7.881 0.033 RESID 325 (S): N 120.876 120.876 115.687 5.189 RESID 325 (S): HA 5.384 5.384 5.115 0.269 RESID 325 (S): C 173.776 173.776 172.777 0.999 RESID 325 (S): CA 56.680 56.680 57.098 -0.418 RESID 325 (S): CB 64.167 64.167 64.976 -0.809 RESID 325 (S): H 7.632 7.632 7.275 0.357 RESID 326 (I): N 124.535 124.535 124.985 -0.450 RESID 326 (I): HA 4.321 4.321 4.182 0.139 RESID 326 (I): C 174.606 174.606 174.909 -0.303 RESID 326 (I): CA 59.740 59.740 60.905 -1.165 RESID 326 (I): CB 40.124 40.124 39.797 0.327 RESID 326 (I): H 8.808 8.808 8.302 0.506 RESID 327 (E): N 124.750 124.750 120.830 3.920 RESID 327 (E): HA 3.776 3.776 4.062 -0.286 RESID 327 (E): C 175.857 175.857 175.508 0.349 RESID 327 (E): CA 57.053 57.053 57.156 -0.103 RESID 327 (E): CB 27.724 27.724 28.420 -0.696 RESID 327 (E): H 9.208 9.208 8.840 0.368 RESID 328 (G): N 104.063 104.063 104.346 -0.283 RESID 328 (G): C 173.704 173.704 172.508 1.196 RESID 328 (G): CA 45.264 45.264 44.728 0.536 RESID 328 (G): H 8.218 8.218 7.921 0.297 RESID 329 (N): N 122.740 122.740 119.168 3.572 RESID 329 (N): HA 4.741 4.741 4.911 -0.170 RESID 329 (N): C 173.952 173.952 175.693 -1.741 RESID 329 (N): CA 51.900 51.900 52.541 -0.641 RESID 329 (N): CB 38.606 38.606 39.669 -1.063 RESID 329 (N): H 8.177 8.177 8.386 -0.209 RESID 330 (V): N 122.449 122.449 116.334 6.115 RESID 330 (V): HA 4.182 4.182 4.243 -0.061 RESID 330 (V): C 176.850 176.850 176.436 0.414 RESID 330 (V): CA 62.411 62.411 63.130 -0.719 RESID 330 (V): CB 31.616 31.616 32.327 -0.711 RESID 330 (V): H 8.486 8.486 8.125 0.361 RESID 331 (L): N 128.505 128.505 127.355 1.150 RESID 331 (L): HA 4.595 4.595 4.353 0.242 RESID 331 (L): C 176.869 176.869 176.268 0.601 RESID 331 (L): CA 55.864 55.864 55.091 0.773 RESID 331 (L): CB 42.605 42.605 42.126 0.479 RESID 331 (L): H 9.306 9.306 8.916 0.390 RESID 332 (D): N 123.937 123.937 124.413 -0.476 RESID 332 (D): HA 5.207 5.207 4.963 0.244 RESID 332 (D): C 175.510 175.510 175.345 0.165 RESID 332 (D): CA 52.698 52.698 52.636 0.062 RESID 332 (D): CB 43.615 43.615 43.758 -0.143 RESID 332 (D): H 8.046 8.046 8.578 -0.532 RESID 333 (V): N 125.781 125.781 122.013 3.768 RESID 333 (V): HA 5.108 5.108 4.867 0.241 RESID 333 (V): C 173.920 173.920 175.288 -1.368 RESID 333 (V): CA 61.360 61.360 61.135 0.225 RESID 333 (V): CB 34.667 34.667 35.136 -0.469 RESID 333 (V): H 8.849 8.849 8.482 0.367 RESID 334 (K): N 123.704 123.704 126.978 -3.274 RESID 334 (K): HA 4.779 4.779 4.787 -0.008 RESID 334 (K): C 175.297 175.297 174.456 0.841 RESID 334 (K): CA 54.057 54.057 54.461 -0.404 RESID 334 (K): CB 37.317 37.317 36.244 1.073 RESID 334 (K): H 8.488 8.488 9.329 -0.841 RESID 335 (S): N 115.337 115.337 114.456 0.881 RESID 335 (S): HA 4.561 4.561 4.880 -0.319 RESID 335 (S): C 175.109 175.109 173.997 1.112 RESID 335 (S): CA 58.691 58.691 56.607 2.084 RESID 335 (S): CB 63.513 63.513 64.614 -1.101 RESID 335 (S): H 8.855 8.855 8.264 0.591 RESID 336 (K): N 126.504 126.504 123.798 2.706 RESID 336 (K): HA 4.183 4.183 4.313 -0.130 RESID 336 (K): C 176.453 176.453 175.494 0.959 RESID 336 (K): CA 57.761 57.761 57.016 0.745 RESID 336 (K): CB 33.776 33.776 33.019 0.757 RESID 336 (K): H 8.593 8.593 8.671 -0.078 RESID 337 (E): N 121.885 121.885 119.427 2.458 RESID 337 (E): HA 4.398 4.398 4.479 -0.081 RESID 337 (E): C 176.505 176.505 174.752 1.753 RESID 337 (E): CA 56.377 56.377 56.370 0.007 RESID 337 (E): CB 30.428 30.428 30.812 -0.384 RESID 337 (E): H 8.559 8.559 7.885 0.674 RESID 338 (S): N 117.544 117.544 118.920 -1.376 RESID 338 (S): HA 4.468 4.468 4.644 -0.176 RESID 338 (S): C 174.613 174.613 173.120 1.493 RESID 338 (S): CA 58.407 58.407 58.273 0.134 RESID 338 (S): CB 63.833 63.833 63.844 -0.011 RESID 338 (S): H 8.395 8.395 8.416 -0.021 RESID 339 (V): N 121.396 121.396 121.378 0.018 RESID 339 (V): HA 4.096 4.096 4.030 0.066 RESID 339 (V): C 175.875 175.875 174.606 1.269 RESID 339 (V): CA 62.414 62.414 62.848 -0.434 RESID 339 (V): CB 32.530 32.530 32.934 -0.404 RESID 339 (V): H 8.101 8.101 8.457 -0.356 RESID 340 (H): N 122.057 122.057 118.727 3.330 RESID 340 (H): HA 4.697 4.697 4.935 -0.238 RESID 340 (H): CA 55.454 55.454 55.586 -0.132 RESID 340 (H): CB 29.823 29.823 31.515 -1.692 RESID 340 (H): H 8.418 8.418 7.781 0.637 RESID 341 (N): HA 4.690 4.690 4.937 -0.247 RESID 341 (N): CA 53.004 53.004 53.115 -0.111 RESID 341 (N): CB 38.889 38.889 39.705 -0.816 RESID 341 (N): H 8.230 8.230 8.916 -0.686 RESID 342 (H): N 114.997 114.997 118.375 -3.378 RESID 342 (H): HA 4.689 4.689 4.318 0.371 RESID 342 (H): C 174.685 174.685 175.948 -1.263 RESID 342 (H): CA 56.000 56.000 56.244 -0.244 RESID 342 (H): CB 29.497 29.497 28.772 0.725 RESID 342 (H): H 7.931 7.931 8.489 -0.558 RESID 343 (S): N 117.719 117.719 114.057 3.662 RESID 343 (S): HA 4.713 4.713 4.263 0.450 RESID 343 (S): C 174.201 174.201 175.568 -1.367 RESID 343 (S): CA 58.170 58.170 59.890 -1.720 RESID 343 (S): CB 64.034 64.034 62.918 1.116 RESID 343 (S): H 8.453 8.453 8.394 0.059 RESID 344 (D): N 122.534 122.534 120.462 2.072 RESID 344 (D): HA 4.620 4.620 4.642 -0.022 RESID 344 (D): C 176.646 176.646 176.456 0.190 RESID 344 (D): CA 54.865 54.865 53.798 1.067 RESID 344 (D): CB 41.186 41.186 41.138 0.048 RESID 344 (D): H 8.493 8.493 8.196 0.297 RESID 345 (G): N 108.984 108.984 108.043 0.941 RESID 345 (G): C 174.009 174.009 173.011 0.998 RESID 345 (G): CA 45.311 45.311 44.867 0.444 RESID 345 (G): H 8.333 8.333 7.182 1.151 RESID 346 (D): N 120.258 120.258 120.171 0.087 RESID 346 (D): HA 4.625 4.625 4.665 -0.040 RESID 346 (D): C 176.036 176.036 174.431 1.605 RESID 346 (D): CA 54.404 54.404 54.142 0.262 RESID 346 (D): CB 41.245 41.245 43.129 -1.883 RESID 346 (D): H 8.184 8.184 7.954 0.230 RESID 347 (D): N 120.309 120.309 122.572 -2.263 RESID 347 (D): HA 4.620 4.620 5.123 -0.503 RESID 347 (D): C 176.037 176.037 174.322 1.715 RESID 347 (D): CA 54.339 54.339 53.569 0.770 RESID 347 (D): CB 40.920 40.920 42.721 -1.801 RESID 347 (D): H 8.366 8.366 8.508 -0.142 RESID 348 (V): N 119.000 119.000 119.068 -0.068 RESID 348 (V): HA 4.131 4.131 4.907 -0.776 RESID 348 (V): C 175.657 175.657 173.842 1.815 RESID 348 (V): CA 62.011 62.011 61.605 0.406 RESID 348 (V): CB 32.924 32.924 35.255 -2.331 RESID 348 (V): H 7.953 7.953 8.426 -0.473 RESID 349 (D): N 123.953 123.953 122.814 1.139 RESID 349 (D): HA 4.627 4.627 4.929 -0.302 RESID 349 (D): C 175.592 175.592 174.153 1.439 RESID 349 (D): CA 54.263 54.263 54.187 0.076 RESID 349 (D): CB 41.188 41.188 41.997 -0.809 RESID 349 (D): H 8.389 8.389 8.355 0.034 RESID 350 (I): N 122.861 122.861 125.824 -2.963 RESID 350 (I): HA 4.444 4.444 4.439 0.005 RESID 350 (I): CA 58.382 58.382 59.353 -0.971 RESID 350 (I): CB 38.699 38.699 39.252 -0.553 RESID 350 (I): H 8.039 8.039 8.059 -0.020 RESID 351 (P): HA 4.410 4.410 4.616 -0.206 RESID 351 (P): C 176.898 176.898 176.882 0.016 RESID 351 (P): CA 63.021 63.021 62.967 0.054 RESID 351 (P): CB 32.127 32.127 32.322 -0.195 RESID 352 (M): N 121.346 121.346 119.412 1.934 RESID 352 (M): HA 4.477 4.477 4.217 0.260 RESID 352 (M): C 176.030 176.030 174.481 1.549 RESID 352 (M): CA 55.216 55.216 55.687 -0.471 RESID 352 (M): CB 33.310 33.310 32.869 0.441 RESID 352 (M): H 8.498 8.498 8.197 0.301 RESID 353 (D): N 121.843 121.843 121.665 0.178 RESID 353 (D): HA 4.620 4.620 4.574 0.046 RESID 353 (D): C 175.777 175.777 175.541 0.236 RESID 353 (D): CA 54.312 54.312 55.084 -0.771 RESID 353 (D): CB 41.331 41.331 41.472 -0.141 RESID 353 (D): H 8.370 8.370 8.611 -0.241 RESID 354 (D): N 121.165 121.165 119.315 1.850 RESID 354 (D): HA 4.629 4.629 4.864 -0.235 RESID 354 (D): C 176.066 176.066 176.785 -0.719 RESID 354 (D): CA 53.996 53.996 54.304 -0.308 RESID 354 (D): CB 41.084 41.084 41.491 -0.407 RESID 354 (D): H 8.337 8.337 8.603 -0.266 RESID 355 (S): N 117.366 117.366 117.164 0.202 RESID 355 (S): HA 4.696 4.696 4.868 -0.172 RESID 355 (S): CA 56.639 56.639 56.643 -0.004 RESID 355 (S): CB 63.179 63.179 64.257 -1.078 RESID 355 (S): H 8.238 8.238 7.889 0.349 RESID 356 (P): HA 4.484 4.484 4.563 -0.079 RESID 356 (P): C 176.944 176.944 175.817 1.127 RESID 356 (P): CA 63.156 63.156 62.884 0.272 RESID 356 (P): CB 32.041 32.041 32.358 -0.317 RESID 357 (V): N 120.070 120.070 121.664 -1.594 RESID 357 (V): HA 4.129 4.129 4.295 -0.166 RESID 357 (V): C 175.274 175.274 174.769 0.505 RESID 357 (V): CA 62.292 62.292 62.464 -0.172 RESID 357 (V): CB 32.704 32.704 34.094 -1.390 RESID 357 (V): H 8.255 8.255 8.476 -0.221 N HA C CA CB H RESID 262 (E): 6.251 1.268 1.243 -2.252 3.813 0.094 RESID 263 (V): 3.085 -0.196 0.037 -0.681 -1.672 0.379 RESID 264 (I): 0.713 -0.061 0.024 -1.142 -1.728 0.361 RESID 265 (V): 7.781 0.026 -0.932 -0.130 -0.459 -0.198 RESID 266 (K): -2.410 0.573 1.160 -1.449 4.089 1.082 RESID 267 (N): -3.424 -0.341 1.533 -0.002 -2.119 -0.357 RESID 268 (L): -6.225 -0.175 ----- -1.722 0.970 0.656 RESID 269 (P): ----- -0.350 0.190 0.551 -1.260 ----- RESID 270 (A): 5.424 -0.134 -1.521 0.381 -0.161 0.448 RESID 271 (S): -4.972 -0.170 0.927 -0.913 -0.370 -0.538 RESID 272 (V): 2.506 -0.415 0.279 3.018 -3.196 -0.401 RESID 273 (N): 1.792 -0.062 0.203 -1.484 -1.847 -0.839 RESID 274 (W): -3.894 -0.315 0.008 -0.317 -1.963 -0.097 RESID 275 (Q): 4.478 0.126 -0.158 1.187 -0.473 -1.275 RESID 276 (A): -0.530 0.117 0.610 -0.077 0.371 0.204 RESID 277 (L): -0.214 -0.080 -0.982 -0.174 -0.377 0.308 RESID 278 (K): -0.293 -0.337 -1.123 1.574 0.371 0.249 RESID 279 (D): -1.226 -0.007 1.028 1.232 -0.248 0.374 RESID 280 (I): 1.592 0.182 2.065 1.037 1.220 0.789 RESID 281 (F): 3.368 -0.397 0.205 3.740 -0.303 0.178 RESID 282 (K): -1.680 0.803 ----- -1.128 -0.574 0.917 RESID 283 (E): ----- 0.036 -0.140 0.017 0.921 ----- RESID 284 (C): -3.917 0.144 -1.711 0.194 0.741 0.369 RESID 285 (G): -1.327 ----- -0.107 0.066 ----- 0.218 RESID 286 (N): -4.224 0.271 0.509 0.381 -0.098 -0.178 RESID 287 (V): 4.550 -0.427 -1.282 -1.275 0.872 0.201 RESID 288 (A): 0.664 -0.056 0.970 0.774 -0.862 0.656 RESID 289 (H): -1.639 -0.288 -1.477 -0.324 -0.206 -0.913 RESID 290 (A): 1.617 0.824 -0.683 -0.874 0.270 0.293 RESID 291 (D): 0.752 0.170 -0.318 0.015 0.851 0.040 RESID 292 (V): -0.195 0.008 0.651 0.167 0.244 -0.480 RESID 293 (E): 4.452 -0.523 -0.623 1.757 -2.920 0.331 RESID 294 (L): 4.171 0.428 1.482 -1.095 1.202 0.052 RESID 295 (D): 3.793 -0.084 2.011 -1.064 -3.196 0.599 RESID 296 (G): -4.386 ----- 0.062 -0.204 ----- -0.096 RESID 297 (D): 0.257 0.143 -1.083 0.163 0.781 0.096 RESID 298 (G): -0.339 ----- -1.999 -0.431 ----- 0.256 RESID 299 (V): 7.239 0.348 1.608 -2.086 1.911 -0.263 RESID 300 (S): 10.036 0.077 4.432 0.709 -1.403 1.050 RESID 301 (T): 5.200 0.037 0.678 -0.275 -0.190 0.233 RESID 302 (G): 1.200 ----- -2.245 -0.737 ----- 1.196 RESID 303 (S): -8.250 1.510 -1.098 -4.612 1.941 -0.606 RESID 304 (G): -1.360 ----- -0.416 0.235 ----- 1.593 RESID 305 (T): 0.681 0.293 -0.680 0.187 1.143 0.111 RESID 306 (V): -1.010 -0.034 -1.025 -0.347 0.305 -0.890 RESID 307 (S): -0.700 0.257 0.167 -2.834 0.258 0.102 RESID 308 (F): 0.735 0.388 -0.813 0.347 -0.511 0.427 RESID 309 (Y): -1.416 0.087 0.005 1.327 -0.022 0.184 RESID 310 (D): 5.366 0.181 0.473 -0.620 2.166 0.565 RESID 311 (I): 5.564 0.268 -1.182 -2.321 0.352 -0.016 RESID 312 (K): 3.043 0.252 0.780 -0.054 -0.136 0.305 RESID 313 (D): 0.254 -0.536 -1.789 0.439 -1.357 -0.354 RESID 314 (L): -2.379 0.342 0.387 0.425 -0.867 -1.484 RESID 315 (H): 0.318 0.068 0.249 -0.078 -0.489 -0.463 RESID 316 (R): 0.706 -0.003 0.078 0.345 0.598 -0.459 RESID 317 (A): -1.530 0.409 -0.473 0.095 0.782 -0.482 RESID 318 (I): -0.141 -0.260 -0.138 0.943 1.508 -0.816 RESID 319 (E): -1.402 -0.103 0.845 0.730 -0.028 0.075 RESID 320 (K): -2.323 -0.025 -0.443 0.312 0.951 0.280 RESID 321 (Y): -1.470 0.118 1.451 1.435 0.551 0.181 RESID 322 (N): -0.119 0.072 0.354 1.732 0.787 0.601 RESID 323 (G): 4.298 ----- -1.089 0.536 ----- 0.043 RESID 324 (Y): 1.551 -0.312 -0.023 -0.424 1.332 0.033 RESID 325 (S): 5.189 0.269 0.999 -0.418 -0.809 0.357 RESID 326 (I): -0.450 0.139 -0.303 -1.165 0.327 0.506 RESID 327 (E): 3.920 -0.286 0.349 -0.103 -0.696 0.368 RESID 328 (G): -0.283 ----- 1.196 0.536 ----- 0.297 RESID 329 (N): 3.572 -0.170 -1.741 -0.641 -1.063 -0.209 RESID 330 (V): 6.115 -0.061 0.414 -0.719 -0.711 0.361 RESID 331 (L): 1.150 0.242 0.601 0.773 0.479 0.390 RESID 332 (D): -0.476 0.244 0.165 0.062 -0.143 -0.532 RESID 333 (V): 3.768 0.241 -1.368 0.225 -0.469 0.367 RESID 334 (K): -3.274 -0.008 0.841 -0.404 1.073 -0.841 RESID 335 (S): 0.881 -0.319 1.112 2.084 -1.101 0.591 RESID 336 (K): 2.706 -0.130 0.959 0.745 0.757 -0.078 RESID 337 (E): 2.458 -0.081 1.753 0.007 -0.384 0.674 RESID 338 (S): -1.376 -0.176 1.493 0.134 -0.011 -0.021 RESID 339 (V): 0.018 0.066 1.269 -0.434 -0.404 -0.356 RESID 340 (H): 3.330 -0.238 ----- -0.132 -1.692 0.637 RESID 341 (N): ----- -0.247 ----- -0.111 -0.816 -0.686 RESID 342 (H): -3.378 0.371 -1.263 -0.244 0.725 -0.558 RESID 343 (S): 3.662 0.450 -1.367 -1.720 1.116 0.059 RESID 344 (D): 2.072 -0.022 0.190 1.067 0.048 0.297 RESID 345 (G): 0.941 ----- 0.998 0.444 ----- 1.151 RESID 346 (D): 0.087 -0.040 1.605 0.262 -1.883 0.230 RESID 347 (D): -2.263 -0.503 1.715 0.770 -1.801 -0.142 RESID 348 (V): -0.068 -0.776 1.815 0.406 -2.331 -0.473 RESID 349 (D): 1.139 -0.302 1.439 0.076 -0.809 0.034 RESID 350 (I): -2.963 0.005 ----- -0.971 -0.553 -0.020 RESID 351 (P): ----- -0.206 0.016 0.054 -0.195 ----- RESID 352 (M): 1.934 0.260 1.549 -0.471 0.441 0.301 RESID 353 (D): 0.178 0.046 0.236 -0.771 -0.141 -0.241 RESID 354 (D): 1.850 -0.235 -0.719 -0.308 -0.407 -0.266 RESID 355 (S): 0.202 -0.172 ----- -0.004 -1.078 0.349 RESID 356 (P): ----- -0.079 1.127 0.272 -0.317 ----- RESID 357 (V): -1.594 -0.166 0.505 -0.172 -1.390 -0.221 DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 91 Average Difference: -0.764 +/- 3.212 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 104 Average Difference: -0.057 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 91 Average Difference: -0.182 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 97 Average Difference: 0.071 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 89 Average Difference: 0.128 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 92 Average Difference: -0.079 +/- 0.536 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.231 0.037 RESID 261 (S): CA 58.056 58.056 58.529 -0.473 RESID 261 (S): CB 64.198 64.198 64.500 -0.302 RESID 262 (E): N 122.466 122.466 121.561 0.905 RESID 262 (E): HA 5.306 5.306 5.121 0.185 RESID 262 (E): C 176.146 176.146 174.082 2.064 RESID 262 (E): CA 55.340 55.340 56.488 -1.148 RESID 262 (E): CB 33.413 33.413 33.526 -0.113 RESID 262 (E): H 8.517 8.517 7.799 0.718 RESID 263 (V): N 116.297 116.297 118.310 -2.013 RESID 263 (V): HA 4.961 4.961 4.907 0.054 RESID 263 (V): C 174.278 174.278 173.802 0.476 RESID 263 (V): CA 59.126 59.126 59.929 -0.803 RESID 263 (V): CB 33.779 33.779 34.788 -1.009 RESID 263 (V): H 9.133 9.133 8.956 0.177 RESID 264 (I): N 121.990 121.990 124.099 -2.109 RESID 264 (I): HA 4.815 4.815 4.617 0.198 RESID 264 (I): C 174.622 174.622 175.292 -0.670 RESID 264 (I): CA 58.793 58.793 60.700 -1.907 RESID 264 (I): CB 40.049 40.049 39.007 1.042 RESID 264 (I): H 9.118 9.118 8.930 0.188 RESID 265 (V): N 128.300 128.300 120.766 7.534 RESID 265 (V): HA 5.080 5.080 5.030 0.050 RESID 265 (V): C 173.923 173.923 174.653 -0.730 RESID 265 (V): CA 60.044 60.044 60.359 -0.316 RESID 265 (V): CB 33.882 33.882 34.919 -1.037 RESID 265 (V): H 8.946 8.946 9.213 -0.267 RESID 266 (K): N 124.310 124.310 126.799 -2.489 RESID 266 (K): HA 5.244 5.244 4.741 0.503 RESID 266 (K): C 175.941 175.941 175.164 0.777 RESID 266 (K): CA 54.595 54.595 57.037 -2.442 RESID 266 (K): CB 36.287 36.287 33.026 3.261 RESID 266 (K): H 9.313 9.313 8.526 0.787 RESID 267 (N): N 114.896 114.896 115.715 -0.819 RESID 267 (N): HA 4.374 4.374 4.706 -0.332 RESID 267 (N): C 176.057 176.057 174.148 1.909 RESID 267 (N): CA 53.649 53.649 53.673 -0.024 RESID 267 (N): CB 37.770 37.770 38.881 -1.111 RESID 267 (N): H 8.292 8.292 8.359 -0.067 RESID 268 (L): N 118.978 118.978 124.266 -5.288 RESID 268 (L): HA 4.108 4.108 4.405 -0.297 RESID 268 (L): CA 53.461 53.461 54.046 -0.585 RESID 268 (L): CB 42.731 42.731 42.279 0.452 RESID 268 (L): H 9.053 9.053 7.905 1.148 RESID 269 (P): HA 4.446 4.446 4.603 -0.157 RESID 269 (P): C 178.123 178.123 177.720 0.403 RESID 269 (P): CA 62.348 62.348 61.827 0.521 RESID 269 (P): CB 31.766 31.766 33.109 -1.343 RESID 270 (A): N 126.727 126.727 121.692 5.035 RESID 270 (A): HA 3.971 3.971 3.959 0.012 RESID 270 (A): C 177.118 177.118 179.460 -2.342 RESID 270 (A): CA 54.690 54.690 54.277 0.413 RESID 270 (A): CB 18.042 18.042 18.304 -0.262 RESID 270 (A): H 8.991 8.991 8.618 0.373 RESID 271 (S): N 108.301 108.301 112.489 -4.188 RESID 271 (S): HA 4.171 4.171 4.288 -0.117 RESID 271 (S): C 175.441 175.441 174.770 0.671 RESID 271 (S): CA 58.570 58.570 60.125 -1.555 RESID 271 (S): CB 62.829 62.829 63.341 -0.512 RESID 271 (S): H 7.685 7.685 7.782 -0.097 RESID 272 (V): N 123.305 123.305 122.189 1.116 RESID 272 (V): HA 3.777 3.777 4.056 -0.279 RESID 272 (V): C 174.279 174.279 174.204 0.075 RESID 272 (V): CA 63.763 63.763 61.474 2.289 RESID 272 (V): CB 31.343 31.343 32.623 -1.280 RESID 272 (V): H 7.331 7.331 7.581 -0.250 RESID 273 (N): N 126.197 126.197 126.453 -0.256 RESID 273 (N): HA 4.975 4.975 4.704 0.271 RESID 273 (N): C 176.019 176.019 176.387 -0.368 RESID 273 (N): CA 50.787 50.787 53.293 -2.506 RESID 273 (N): CB 39.270 39.270 40.469 -1.199 RESID 273 (N): H 7.378 7.378 8.431 -1.053 RESID 274 (W): N 118.287 118.287 124.613 -6.326 RESID 274 (W): HA 3.981 3.981 4.331 -0.350 RESID 274 (W): C 176.644 176.644 176.942 -0.298 RESID 274 (W): CA 61.017 61.017 59.903 1.114 RESID 274 (W): CB 27.390 27.390 29.154 -1.764 RESID 274 (W): H 8.812 8.812 8.935 -0.123 RESID 275 (Q): N 122.205 122.205 118.349 3.856 RESID 275 (Q): HA 3.179 3.179 3.070 0.109 RESID 275 (Q): C 177.836 177.836 178.271 -0.435 RESID 275 (Q): CA 59.238 59.238 58.049 1.189 RESID 275 (Q): CB 27.180 27.180 27.802 -0.622 RESID 275 (Q): H 6.826 6.826 8.037 -1.211 RESID 276 (A): N 122.157 122.157 122.204 -0.047 RESID 276 (A): HA 4.154 4.154 4.077 0.077 RESID 276 (A): C 179.907 179.907 179.324 0.583 RESID 276 (A): CA 54.336 54.336 54.336 0.000 RESID 276 (A): CB 18.551 18.551 18.079 0.472 RESID 276 (A): H 7.716 7.716 7.320 0.396 RESID 277 (L): N 119.644 119.644 120.037 -0.393 RESID 277 (L): HA 3.930 3.930 4.084 -0.154 RESID 277 (L): C 178.144 178.144 178.776 -0.632 RESID 277 (L): CA 57.713 57.713 58.254 -0.541 RESID 277 (L): CB 41.636 41.636 42.248 -0.612 RESID 277 (L): H 8.380 8.380 8.063 0.317 RESID 278 (K): N 118.856 118.856 117.817 1.039 RESID 278 (K): HA 3.649 3.649 4.029 -0.380 RESID 278 (K): C 177.396 177.396 178.386 -0.990 RESID 278 (K): CA 60.681 60.681 58.874 1.807 RESID 278 (K): CB 32.020 32.020 31.141 0.879 RESID 278 (K): H 8.093 8.093 7.963 0.130 RESID 279 (D): N 117.543 117.543 118.815 -1.272 RESID 279 (D): HA 4.394 4.394 4.388 0.006 RESID 279 (D): C 178.768 178.768 177.690 1.078 RESID 279 (D): CA 57.440 57.440 56.473 0.967 RESID 279 (D): CB 40.328 40.328 40.751 -0.423 RESID 279 (D): H 7.878 7.878 7.600 0.278 RESID 280 (I): N 119.942 119.942 119.213 0.729 RESID 280 (I): HA 3.713 3.713 3.609 0.104 RESID 280 (I): C 178.626 178.626 177.731 0.895 RESID 280 (I): CA 64.997 64.997 64.384 0.613 RESID 280 (I): CB 38.933 38.933 37.793 1.140 RESID 280 (I): H 8.019 8.019 7.424 0.595 RESID 281 (F): N 117.034 117.034 116.624 0.410 RESID 281 (F): HA 4.046 4.046 3.957 0.089 RESID 281 (F): C 177.395 177.395 177.462 -0.067 RESID 281 (F): CA 61.843 61.843 59.232 2.611 RESID 281 (F): CB 39.057 39.057 38.132 0.925 RESID 281 (F): H 7.797 7.797 7.554 0.243 RESID 282 (K): N 120.974 120.974 121.546 -0.572 RESID 282 (K): HA 5.024 5.024 4.432 0.592 RESID 282 (K): CA 57.912 57.912 58.944 -1.032 RESID 282 (K): CB 31.334 31.334 31.964 -0.630 RESID 282 (K): H 8.570 8.570 7.736 0.834 RESID 283 (E): HA 4.251 4.251 4.128 0.123 RESID 283 (E): C 177.719 177.719 177.819 -0.100 RESID 283 (E): CA 58.107 58.107 58.366 -0.259 RESID 283 (E): CB 29.676 29.676 28.811 0.865 RESID 284 (C): N 115.390 115.390 116.346 -0.956 RESID 284 (C): HA 4.380 4.380 4.244 0.136 RESID 284 (C): C 172.561 172.561 175.574 -3.013 RESID 284 (C): CA 59.478 59.478 59.528 -0.050 RESID 284 (C): CB 28.969 28.969 27.203 1.766 RESID 284 (C): H 8.256 8.256 8.142 0.114 RESID 285 (G): N 104.599 104.599 107.693 -3.094 RESID 285 (G): C 171.719 171.719 173.645 -1.926 RESID 285 (G): CA 44.256 44.256 45.498 -1.242 RESID 285 (G): H 7.442 7.442 8.296 -0.854 RESID 286 (N): N 115.645 115.645 117.513 -1.868 RESID 286 (N): HA 4.846 4.846 5.164 -0.318 RESID 286 (N): C 175.699 175.699 173.412 2.287 RESID 286 (N): CA 53.958 53.958 52.230 1.728 RESID 286 (N): CB 38.340 38.340 40.826 -2.486 RESID 286 (N): H 8.269 8.269 7.981 0.288 RESID 287 (V): N 127.952 127.952 117.821 10.131 RESID 287 (V): HA 3.695 3.695 4.602 -0.907 RESID 287 (V): C 175.170 175.170 174.612 0.558 RESID 287 (V): CA 62.414 62.414 61.173 1.241 RESID 287 (V): CB 33.631 33.631 34.576 -0.945 RESID 287 (V): H 8.543 8.543 8.518 0.025 RESID 288 (A): N 131.483 131.483 129.886 1.597 RESID 288 (A): HA 3.997 3.997 4.106 -0.109 RESID 288 (A): C 177.456 177.456 175.775 1.681 RESID 288 (A): CA 53.564 53.564 51.707 1.857 RESID 288 (A): CB 18.061 18.061 18.922 -0.861 RESID 288 (A): H 8.655 8.655 7.727 0.928 RESID 289 (H): N 114.051 114.051 114.830 -0.779 RESID 289 (H): HA 4.488 4.488 4.922 -0.434 RESID 289 (H): C 171.348 171.348 173.298 -1.950 RESID 289 (H): CA 55.454 55.454 55.188 0.266 RESID 289 (H): CB 32.093 32.093 33.652 -1.559 RESID 289 (H): H 7.212 7.212 7.664 -0.452 RESID 290 (A): N 124.846 124.846 123.261 1.585 RESID 290 (A): HA 5.005 5.005 4.504 0.501 RESID 290 (A): C 174.099 174.099 175.276 -1.177 RESID 290 (A): CA 51.062 51.062 51.716 -0.654 RESID 290 (A): CB 22.636 22.636 22.729 -0.093 RESID 290 (A): H 7.907 7.907 8.584 -0.677 RESID 291 (D): N 118.737 118.737 116.955 1.782 RESID 291 (D): HA 4.819 4.819 4.807 0.012 RESID 291 (D): C 173.359 173.359 174.534 -1.175 RESID 291 (D): CA 53.586 53.586 53.441 0.145 RESID 291 (D): CB 45.457 45.457 43.587 1.869 RESID 291 (D): H 8.679 8.679 8.731 -0.052 RESID 292 (V): N 120.248 120.248 111.205 9.043 RESID 292 (V): HA 4.343 4.343 4.737 -0.394 RESID 292 (V): C 175.184 175.184 174.227 0.957 RESID 292 (V): CA 61.907 61.907 60.090 1.817 RESID 292 (V): CB 35.015 35.015 35.830 -0.815 RESID 292 (V): H 7.817 7.817 8.239 -0.422 RESID 293 (E): N 129.140 129.140 120.367 8.773 RESID 293 (E): HA 4.172 4.172 4.678 -0.506 RESID 293 (E): C 174.799 174.799 174.622 0.177 RESID 293 (E): CA 57.115 57.115 54.906 2.209 RESID 293 (E): CB 29.614 29.614 32.705 -3.091 RESID 293 (E): H 8.873 8.873 8.454 0.419 RESID 294 (L): N 126.161 126.161 121.898 4.263 RESID 294 (L): HA 5.005 5.005 4.579 0.426 RESID 294 (L): C 177.922 177.922 175.811 2.111 RESID 294 (L): CA 52.857 52.857 54.084 -1.227 RESID 294 (L): CB 44.511 44.511 43.768 0.743 RESID 294 (L): H 8.577 8.577 8.404 0.173 RESID 295 (D): N 121.816 121.816 123.832 -2.016 RESID 295 (D): HA 4.617 4.617 4.604 0.013 RESID 295 (D): C 178.594 178.594 178.396 0.198 RESID 295 (D): CA 52.092 52.092 54.375 -2.283 RESID 295 (D): CB 40.970 40.970 42.860 -1.890 RESID 295 (D): H 8.946 8.946 8.408 0.538 RESID 296 (G): N 105.753 105.753 110.430 -4.677 RESID 296 (G): C 174.888 174.888 175.134 -0.246 RESID 296 (G): CA 46.632 46.632 46.464 0.168 RESID 296 (G): H 8.620 8.620 8.726 -0.106 RESID 297 (D): N 119.386 119.386 121.240 -1.854 RESID 297 (D): HA 4.892 4.892 4.592 0.300 RESID 297 (D): C 176.510 176.510 176.984 -0.474 RESID 297 (D): CA 53.998 53.998 53.575 0.423 RESID 297 (D): CB 41.832 41.832 41.227 0.605 RESID 297 (D): H 8.382 8.382 8.121 0.261 RESID 298 (G): N 108.803 108.803 107.807 0.996 RESID 298 (G): C 173.448 173.448 174.996 -1.548 RESID 298 (G): CA 45.954 45.954 46.003 -0.049 RESID 298 (G): H 8.296 8.296 8.085 0.211 RESID 299 (V): N 123.791 123.791 119.412 4.379 RESID 299 (V): HA 4.010 4.010 4.054 -0.044 RESID 299 (V): C 175.904 175.904 175.877 0.027 RESID 299 (V): CA 61.718 61.718 61.429 0.289 RESID 299 (V): CB 32.150 32.150 31.889 0.261 RESID 299 (V): H 8.371 8.371 7.859 0.512 RESID 300 (S): N 119.975 119.975 113.240 6.735 RESID 300 (S): HA 4.707 4.707 4.357 0.350 RESID 300 (S): C 177.741 177.741 173.636 4.105 RESID 300 (S): CA 58.471 58.471 59.019 -0.548 RESID 300 (S): CB 63.660 63.660 62.808 0.852 RESID 300 (S): H 8.660 8.660 7.939 0.721 RESID 301 (T): N 117.522 117.522 112.329 5.193 RESID 301 (T): HA 4.457 4.457 4.701 -0.244 RESID 301 (T): C 176.867 176.867 174.014 2.853 RESID 301 (T): CA 62.090 62.090 60.473 1.617 RESID 301 (T): CB 70.195 70.195 71.960 -1.765 RESID 301 (T): H 8.780 8.780 7.952 0.828 RESID 302 (G): N 111.817 111.817 108.543 3.274 RESID 302 (G): C 172.472 172.472 174.978 -2.506 RESID 302 (G): CA 45.221 45.221 45.106 0.115 RESID 302 (G): H 9.374 9.374 8.373 1.001 RESID 303 (S): N 113.609 113.609 117.531 -3.922 RESID 303 (S): HA 5.783 5.783 4.398 1.385 RESID 303 (S): C 172.913 172.913 174.458 -1.545 RESID 303 (S): CA 56.175 56.175 59.085 -2.910 RESID 303 (S): CB 65.255 65.255 63.913 1.341 RESID 303 (S): H 7.446 7.446 7.635 -0.189 RESID 304 (G): N 110.511 110.511 110.361 0.150 RESID 304 (G): C 172.114 172.114 171.910 0.204 RESID 304 (G): CA 45.456 45.456 45.928 -0.472 RESID 304 (G): H 9.372 9.372 8.997 0.375 RESID 305 (T): N 114.043 114.043 113.307 0.736 RESID 305 (T): HA 5.370 5.370 5.256 0.114 RESID 305 (T): C 173.358 173.358 173.456 -0.098 RESID 305 (T): CA 60.382 60.382 59.563 0.819 RESID 305 (T): CB 72.058 72.058 72.311 -0.253 RESID 305 (T): H 8.749 8.749 8.319 0.430 RESID 306 (V): N 121.878 121.878 117.674 4.204 RESID 306 (V): HA 4.334 4.334 4.540 -0.206 RESID 306 (V): C 173.782 173.782 174.521 -0.739 RESID 306 (V): CA 60.893 60.893 60.063 0.830 RESID 306 (V): CB 34.654 34.654 33.068 1.586 RESID 306 (V): H 8.296 8.296 8.944 -0.648 RESID 307 (S): N 119.963 119.963 122.342 -2.379 RESID 307 (S): HA 5.085 5.085 4.733 0.352 RESID 307 (S): C 173.704 173.704 173.746 -0.042 RESID 307 (S): CA 55.881 55.881 58.353 -2.472 RESID 307 (S): CB 64.821 64.821 63.551 1.270 RESID 307 (S): H 8.612 8.612 8.530 0.082 RESID 308 (F): N 122.794 122.794 126.274 -3.480 RESID 308 (F): HA 4.849 4.849 4.239 0.610 RESID 308 (F): C 175.685 175.685 176.758 -1.073 RESID 308 (F): CA 57.582 57.582 58.515 -0.933 RESID 308 (F): CB 42.226 42.226 40.742 1.484 RESID 308 (F): H 8.774 8.774 8.396 0.378 RESID 309 (Y): N 118.692 118.692 120.666 -1.974 RESID 309 (Y): HA 4.360 4.360 4.282 0.078 RESID 309 (Y): C 175.916 175.916 176.039 -0.123 RESID 309 (Y): CA 61.346 61.346 60.398 0.948 RESID 309 (Y): CB 38.808 38.808 38.589 0.219 RESID 309 (Y): H 8.017 8.017 8.097 -0.080 RESID 310 (D): N 119.062 119.062 115.052 4.010 RESID 310 (D): HA 5.041 5.041 4.987 0.054 RESID 310 (D): C 176.836 176.836 176.162 0.674 RESID 310 (D): CA 52.683 52.683 53.615 -0.932 RESID 310 (D): CB 44.104 44.104 42.749 1.355 RESID 310 (D): H 8.624 8.624 7.955 0.669 RESID 311 (I): N 127.591 127.591 122.688 4.903 RESID 311 (I): HA 4.000 4.000 3.779 0.221 RESID 311 (I): C 176.573 176.573 177.298 -0.725 RESID 311 (I): CA 62.739 62.739 65.501 -2.762 RESID 311 (I): CB 38.342 38.342 37.889 0.453 RESID 311 (I): H 8.715 8.715 8.569 0.146 RESID 312 (K): N 122.127 122.127 118.712 3.415 RESID 312 (K): HA 4.099 4.099 3.997 0.102 RESID 312 (K): C 179.385 179.385 178.508 0.877 RESID 312 (K): CA 59.436 59.436 59.047 0.389 RESID 312 (K): CB 31.522 31.522 31.336 0.186 RESID 312 (K): H 8.771 8.771 8.449 0.322 RESID 313 (D): N 120.462 120.462 120.359 0.103 RESID 313 (D): HA 4.318 4.318 4.793 -0.475 RESID 313 (D): C 176.665 176.665 178.179 -1.514 RESID 313 (D): CA 56.269 56.269 56.062 0.207 RESID 313 (D): CB 40.393 40.393 41.783 -1.390 RESID 313 (D): H 7.497 7.497 7.834 -0.337 RESID 314 (L): N 120.966 120.966 122.408 -1.442 RESID 314 (L): HA 3.323 3.323 2.556 0.767 RESID 314 (L): C 178.254 178.254 178.034 0.220 RESID 314 (L): CA 58.940 58.940 58.269 0.671 RESID 314 (L): CB 40.961 40.961 41.785 -0.824 RESID 314 (L): H 6.796 6.796 8.292 -1.496 RESID 315 (H): N 116.437 116.437 115.868 0.569 RESID 315 (H): HA 4.218 4.218 4.154 0.064 RESID 315 (H): C 178.165 178.165 177.710 0.455 RESID 315 (H): CA 59.444 59.444 59.670 -0.226 RESID 315 (H): CB 29.267 29.267 29.835 -0.568 RESID 315 (H): H 7.763 7.763 8.108 -0.345 RESID 316 (R): N 119.648 119.648 117.892 1.756 RESID 316 (R): HA 4.077 4.077 4.167 -0.090 RESID 316 (R): C 178.106 178.106 178.004 0.102 RESID 316 (R): CA 59.167 59.167 58.479 0.688 RESID 316 (R): CB 30.209 30.209 29.871 0.338 RESID 316 (R): H 7.535 7.535 7.875 -0.340 RESID 317 (A): N 122.271 122.271 123.132 -0.861 RESID 317 (A): HA 4.664 4.664 4.306 0.357 RESID 317 (A): C 179.631 179.631 179.347 0.284 RESID 317 (A): CA 55.333 55.333 54.764 0.569 RESID 317 (A): CB 19.326 19.326 19.375 -0.049 RESID 317 (A): H 8.093 8.093 8.340 -0.247 RESID 318 (I): N 117.899 117.899 119.588 -1.689 RESID 318 (I): HA 3.546 3.546 3.768 -0.222 RESID 318 (I): C 177.860 177.860 178.021 -0.161 RESID 318 (I): CA 65.722 65.722 64.696 1.026 RESID 318 (I): CB 38.656 38.656 37.665 0.991 RESID 318 (I): H 7.856 7.856 8.442 -0.586 RESID 319 (E): N 117.559 117.559 114.877 2.682 RESID 319 (E): HA 3.981 3.981 4.147 -0.166 RESID 319 (E): C 178.569 178.569 177.011 1.558 RESID 319 (E): CA 59.117 59.117 57.998 1.119 RESID 319 (E): CB 29.743 29.743 29.391 0.352 RESID 319 (E): H 7.751 7.751 7.868 -0.117 RESID 320 (K): N 115.932 115.932 119.122 -3.190 RESID 320 (K): HA 3.954 3.954 4.115 -0.161 RESID 320 (K): C 178.029 178.029 177.765 0.264 RESID 320 (K): CA 58.287 58.287 57.434 0.853 RESID 320 (K): CB 33.204 33.204 33.064 0.140 RESID 320 (K): H 8.138 8.138 7.545 0.593 RESID 321 (Y): N 111.650 111.650 114.988 -3.338 RESID 321 (Y): HA 4.641 4.641 4.467 0.174 RESID 321 (Y): C 176.952 176.952 175.470 1.482 RESID 321 (Y): CA 60.163 60.163 58.971 1.192 RESID 321 (Y): CB 39.407 39.407 38.751 0.656 RESID 321 (Y): H 8.026 8.026 7.940 0.086 RESID 322 (N): N 118.891 118.891 119.334 -0.443 RESID 322 (N): HA 4.715 4.715 4.440 0.275 RESID 322 (N): C 176.755 176.755 176.386 0.369 RESID 322 (N): CA 56.550 56.550 55.375 1.175 RESID 322 (N): CB 38.690 38.690 38.480 0.210 RESID 322 (N): H 8.280 8.280 7.618 0.662 RESID 323 (G): N 117.951 117.951 113.027 4.924 RESID 323 (G): C 173.038 173.038 173.701 -0.663 RESID 323 (G): CA 45.729 45.729 45.464 0.265 RESID 323 (G): H 8.985 8.985 8.709 0.276 RESID 324 (Y): N 124.372 124.372 122.409 1.963 RESID 324 (Y): HA 4.426 4.426 4.883 -0.457 RESID 324 (Y): C 174.379 174.379 174.197 0.182 RESID 324 (Y): CA 58.062 58.062 56.954 1.108 RESID 324 (Y): CB 41.386 41.386 40.953 0.433 RESID 324 (Y): H 7.914 7.914 7.921 -0.007 RESID 325 (S): N 120.876 120.876 117.465 3.411 RESID 325 (S): HA 5.384 5.384 5.208 0.176 RESID 325 (S): C 173.776 173.776 172.989 0.787 RESID 325 (S): CA 56.680 56.680 56.904 -0.223 RESID 325 (S): CB 64.167 64.167 65.465 -1.298 RESID 325 (S): H 7.632 7.632 7.487 0.145 RESID 326 (I): N 124.535 124.535 123.927 0.608 RESID 326 (I): HA 4.321 4.321 4.188 0.133 RESID 326 (I): C 174.606 174.606 175.325 -0.719 RESID 326 (I): CA 59.740 59.740 61.749 -2.009 RESID 326 (I): CB 40.124 40.124 39.709 0.416 RESID 326 (I): H 8.808 8.808 8.474 0.334 RESID 327 (E): N 124.750 124.750 122.761 1.989 RESID 327 (E): HA 3.776 3.776 4.044 -0.268 RESID 327 (E): C 175.857 175.857 175.326 0.531 RESID 327 (E): CA 57.053 57.053 57.102 -0.049 RESID 327 (E): CB 27.724 27.724 29.328 -1.603 RESID 327 (E): H 9.208 9.208 8.829 0.379 RESID 328 (G): N 104.063 104.063 104.529 -0.466 RESID 328 (G): C 173.704 173.704 172.710 0.994 RESID 328 (G): CA 45.264 45.264 45.009 0.255 RESID 328 (G): H 8.218 8.218 7.881 0.337 RESID 329 (N): N 122.740 122.740 118.040 4.700 RESID 329 (N): HA 4.741 4.741 4.859 -0.118 RESID 329 (N): C 173.952 173.952 175.151 -1.199 RESID 329 (N): CA 51.900 51.900 52.522 -0.622 RESID 329 (N): CB 38.606 38.606 40.147 -1.541 RESID 329 (N): H 8.177 8.177 8.286 -0.109 RESID 330 (V): N 122.449 122.449 119.853 2.596 RESID 330 (V): HA 4.182 4.182 4.068 0.114 RESID 330 (V): C 176.850 176.850 175.818 1.032 RESID 330 (V): CA 62.411 62.411 63.688 -1.277 RESID 330 (V): CB 31.616 31.616 32.414 -0.798 RESID 330 (V): H 8.486 8.486 8.284 0.202 RESID 331 (L): N 128.505 128.505 127.288 1.217 RESID 331 (L): HA 4.595 4.595 4.967 -0.372 RESID 331 (L): C 176.869 176.869 175.040 1.829 RESID 331 (L): CA 55.864 55.864 53.557 2.307 RESID 331 (L): CB 42.605 42.605 44.844 -2.239 RESID 331 (L): H 9.306 9.306 8.992 0.314 RESID 332 (D): N 123.937 123.937 120.178 3.759 RESID 332 (D): HA 5.207 5.207 4.975 0.232 RESID 332 (D): C 175.510 175.510 174.841 0.669 RESID 332 (D): CA 52.698 52.698 52.760 -0.062 RESID 332 (D): CB 43.615 43.615 44.465 -0.850 RESID 332 (D): H 8.046 8.046 8.601 -0.555 RESID 333 (V): N 125.781 125.781 119.276 6.505 RESID 333 (V): HA 5.108 5.108 4.910 0.198 RESID 333 (V): C 173.920 173.920 174.827 -0.907 RESID 333 (V): CA 61.360 61.360 61.163 0.197 RESID 333 (V): CB 34.667 34.667 34.932 -0.265 RESID 333 (V): H 8.849 8.849 8.479 0.370 RESID 334 (K): N 123.704 123.704 127.548 -3.844 RESID 334 (K): HA 4.779 4.779 4.734 0.045 RESID 334 (K): C 175.297 175.297 174.967 0.330 RESID 334 (K): CA 54.057 54.057 55.027 -0.970 RESID 334 (K): CB 37.317 37.317 35.754 1.563 RESID 334 (K): H 8.488 8.488 9.108 -0.620 RESID 335 (S): N 115.337 115.337 119.887 -4.550 RESID 335 (S): HA 4.561 4.561 4.841 -0.280 RESID 335 (S): C 175.109 175.109 174.006 1.103 RESID 335 (S): CA 58.691 58.691 57.041 1.650 RESID 335 (S): CB 63.513 63.513 65.537 -2.025 RESID 335 (S): H 8.855 8.855 8.574 0.281 RESID 336 (K): N 126.504 126.504 121.667 4.837 RESID 336 (K): HA 4.183 4.183 4.745 -0.562 RESID 336 (K): C 176.453 176.453 175.698 0.755 RESID 336 (K): CA 57.761 57.761 55.853 1.908 RESID 336 (K): CB 33.776 33.776 33.268 0.508 RESID 336 (K): H 8.593 8.593 8.692 -0.099 RESID 337 (E): N 121.885 121.885 122.532 -0.647 RESID 337 (E): HA 4.398 4.398 4.419 -0.021 RESID 337 (E): C 176.505 176.505 175.728 0.777 RESID 337 (E): CA 56.377 56.377 56.899 -0.522 RESID 337 (E): CB 30.428 30.428 30.747 -0.319 RESID 337 (E): H 8.559 8.559 8.809 -0.250 RESID 338 (S): N 117.544 117.544 114.053 3.491 RESID 338 (S): HA 4.468 4.468 4.720 -0.252 RESID 338 (S): C 174.613 174.613 172.724 1.889 RESID 338 (S): CA 58.407 58.407 57.782 0.625 RESID 338 (S): CB 63.833 63.833 63.713 0.120 RESID 338 (S): H 8.395 8.395 8.033 0.362 RESID 339 (V): N 121.396 121.396 118.067 3.329 RESID 339 (V): HA 4.096 4.096 4.530 -0.434 RESID 339 (V): C 175.875 175.875 174.057 1.818 RESID 339 (V): CA 62.414 62.414 61.667 0.747 RESID 339 (V): CB 32.530 32.530 33.699 -1.169 RESID 339 (V): H 8.101 8.101 7.904 0.197 RESID 340 (H): N 122.057 122.057 121.591 0.466 RESID 340 (H): HA 4.697 4.697 4.889 -0.192 RESID 340 (H): CA 55.454 55.454 55.481 -0.027 RESID 340 (H): CB 29.823 29.823 31.862 -2.039 RESID 340 (H): H 8.418 8.418 8.350 0.068 RESID 341 (N): HA 4.690 4.690 4.861 -0.171 RESID 341 (N): CA 53.004 53.004 52.361 0.643 RESID 341 (N): CB 38.889 38.889 40.358 -1.469 RESID 341 (N): H 8.230 8.230 9.028 -0.798 RESID 342 (H): N 114.997 114.997 118.522 -3.525 RESID 342 (H): HA 4.689 4.689 4.836 -0.147 RESID 342 (H): C 174.685 174.685 175.112 -0.427 RESID 342 (H): CA 56.000 56.000 55.724 0.276 RESID 342 (H): CB 29.497 29.497 30.384 -0.887 RESID 342 (H): H 7.931 7.931 8.613 -0.682 RESID 343 (S): N 117.719 117.719 119.061 -1.342 RESID 343 (S): HA 4.713 4.713 4.363 0.350 RESID 343 (S): C 174.201 174.201 174.446 -0.245 RESID 343 (S): CA 58.170 58.170 59.422 -1.252 RESID 343 (S): CB 64.034 64.034 62.250 1.784 RESID 343 (S): H 8.453 8.453 8.444 0.009 RESID 344 (D): N 122.534 122.534 123.391 -0.857 RESID 344 (D): HA 4.620 4.620 4.570 0.050 RESID 344 (D): C 176.646 176.646 177.229 -0.583 RESID 344 (D): CA 54.865 54.865 54.399 0.466 RESID 344 (D): CB 41.186 41.186 41.091 0.095 RESID 344 (D): H 8.493 8.493 7.898 0.595 RESID 345 (G): N 108.984 108.984 105.700 3.284 RESID 345 (G): C 174.009 174.009 173.588 0.421 RESID 345 (G): CA 45.311 45.311 45.145 0.166 RESID 345 (G): H 8.333 8.333 8.575 -0.242 RESID 346 (D): N 120.258 120.258 120.224 0.034 RESID 346 (D): HA 4.625 4.625 4.715 -0.090 RESID 346 (D): C 176.036 176.036 173.771 2.265 RESID 346 (D): CA 54.404 54.404 53.583 0.821 RESID 346 (D): CB 41.245 41.245 44.132 -2.887 RESID 346 (D): H 8.184 8.184 7.989 0.195 RESID 347 (D): N 120.309 120.309 121.654 -1.345 RESID 347 (D): HA 4.620 4.620 4.800 -0.180 RESID 347 (D): C 176.037 176.037 174.853 1.184 RESID 347 (D): CA 54.339 54.339 53.848 0.491 RESID 347 (D): CB 40.920 40.920 42.054 -1.134 RESID 347 (D): H 8.366 8.366 7.927 0.439 RESID 348 (V): N 119.000 119.000 120.526 -1.526 RESID 348 (V): HA 4.131 4.131 4.440 -0.309 RESID 348 (V): C 175.657 175.657 174.003 1.654 RESID 348 (V): CA 62.011 62.011 61.578 0.433 RESID 348 (V): CB 32.924 32.924 34.557 -1.633 RESID 348 (V): H 7.953 7.953 8.038 -0.085 RESID 349 (D): N 123.953 123.953 125.321 -1.368 RESID 349 (D): HA 4.627 4.627 5.041 -0.414 RESID 349 (D): C 175.592 175.592 174.792 0.800 RESID 349 (D): CA 54.263 54.263 54.557 -0.294 RESID 349 (D): CB 41.188 41.188 41.585 -0.397 RESID 349 (D): H 8.389 8.389 8.576 -0.187 RESID 350 (I): N 122.861 122.861 120.440 2.421 RESID 350 (I): HA 4.444 4.444 4.545 -0.101 RESID 350 (I): CA 58.382 58.382 58.600 -0.218 RESID 350 (I): CB 38.699 38.699 39.246 -0.547 RESID 350 (I): H 8.039 8.039 7.859 0.180 RESID 351 (P): HA 4.410 4.410 4.547 -0.137 RESID 351 (P): C 176.898 176.898 176.520 0.378 RESID 351 (P): CA 63.021 63.021 62.671 0.350 RESID 351 (P): CB 32.127 32.127 32.425 -0.298 RESID 352 (M): N 121.346 121.346 120.920 0.426 RESID 352 (M): HA 4.477 4.477 4.518 -0.041 RESID 352 (M): C 176.030 176.030 176.654 -0.624 RESID 352 (M): CA 55.216 55.216 55.266 -0.050 RESID 352 (M): CB 33.310 33.310 32.908 0.402 RESID 352 (M): H 8.498 8.498 8.241 0.257 RESID 353 (D): N 121.843 121.843 121.727 0.116 RESID 353 (D): HA 4.620 4.620 4.543 0.077 RESID 353 (D): C 175.777 175.777 175.760 0.017 RESID 353 (D): CA 54.312 54.312 55.004 -0.692 RESID 353 (D): CB 41.331 41.331 41.578 -0.247 RESID 353 (D): H 8.370 8.370 8.322 0.048 RESID 354 (D): N 121.165 121.165 122.649 -1.484 RESID 354 (D): HA 4.629 4.629 4.666 -0.037 RESID 354 (D): C 176.066 176.066 175.647 0.419 RESID 354 (D): CA 53.996 53.996 54.007 -0.011 RESID 354 (D): CB 41.084 41.084 41.034 0.050 RESID 354 (D): H 8.337 8.337 8.444 -0.107 RESID 355 (S): N 117.366 117.366 116.684 0.682 RESID 355 (S): HA 4.696 4.696 4.547 0.149 RESID 355 (S): CA 56.639 56.639 57.238 -0.599 RESID 355 (S): CB 63.179 63.179 63.604 -0.425 RESID 355 (S): H 8.238 8.238 8.035 0.203 RESID 356 (P): HA 4.484 4.484 4.735 -0.251 RESID 356 (P): C 176.944 176.944 175.255 1.689 RESID 356 (P): CA 63.156 63.156 62.701 0.455 RESID 356 (P): CB 32.041 32.041 32.509 -0.468 RESID 357 (V): N 120.070 120.070 117.818 2.252 RESID 357 (V): HA 4.129 4.129 4.517 -0.388 RESID 357 (V): C 175.274 175.274 174.005 1.269 RESID 357 (V): CA 62.292 62.292 61.621 0.671 RESID 357 (V): CB 32.704 32.704 33.583 -0.879 RESID 357 (V): H 8.255 8.255 8.056 0.199 N HA C CA CB H RESID 262 (E): 0.905 0.185 2.064 -1.148 -0.113 0.718 RESID 263 (V): -2.013 0.054 0.476 -0.803 -1.009 0.177 RESID 264 (I): -2.109 0.198 -0.670 -1.907 1.042 0.188 RESID 265 (V): 7.534 0.050 -0.730 -0.316 -1.037 -0.267 RESID 266 (K): -2.489 0.503 0.777 -2.442 3.261 0.787 RESID 267 (N): -0.819 -0.332 1.909 -0.024 -1.111 -0.067 RESID 268 (L): -5.288 -0.297 ----- -0.585 0.452 1.148 RESID 269 (P): ----- -0.157 0.403 0.521 -1.343 ----- RESID 270 (A): 5.035 0.012 -2.342 0.413 -0.262 0.373 RESID 271 (S): -4.188 -0.117 0.671 -1.555 -0.512 -0.097 RESID 272 (V): 1.116 -0.279 0.075 2.289 -1.280 -0.250 RESID 273 (N): -0.256 0.271 -0.368 -2.506 -1.199 -1.053 RESID 274 (W): -6.326 -0.350 -0.298 1.114 -1.764 -0.123 RESID 275 (Q): 3.856 0.109 -0.435 1.189 -0.622 -1.211 RESID 276 (A): -0.047 0.077 0.583 0.000 0.472 0.396 RESID 277 (L): -0.393 -0.154 -0.632 -0.541 -0.612 0.317 RESID 278 (K): 1.039 -0.380 -0.990 1.807 0.879 0.130 RESID 279 (D): -1.272 0.006 1.078 0.967 -0.423 0.278 RESID 280 (I): 0.729 0.104 0.895 0.613 1.140 0.595 RESID 281 (F): 0.410 0.089 -0.067 2.611 0.925 0.243 RESID 282 (K): -0.572 0.592 ----- -1.032 -0.630 0.834 RESID 283 (E): ----- 0.123 -0.100 -0.259 0.865 ----- RESID 284 (C): -0.956 0.136 -3.013 -0.050 1.766 0.114 RESID 285 (G): -3.094 ----- -1.926 -1.242 ----- -0.854 RESID 286 (N): -1.868 -0.318 2.287 1.728 -2.486 0.288 RESID 287 (V): 10.131 -0.907 0.558 1.241 -0.945 0.025 RESID 288 (A): 1.597 -0.109 1.681 1.857 -0.861 0.928 RESID 289 (H): -0.779 -0.434 -1.950 0.266 -1.559 -0.452 RESID 290 (A): 1.585 0.501 -1.177 -0.654 -0.093 -0.677 RESID 291 (D): 1.782 0.012 -1.175 0.145 1.869 -0.052 RESID 292 (V): 9.043 -0.394 0.957 1.817 -0.815 -0.422 RESID 293 (E): 8.773 -0.506 0.177 2.209 -3.091 0.419 RESID 294 (L): 4.263 0.426 2.111 -1.227 0.743 0.173 RESID 295 (D): -2.016 0.013 0.198 -2.283 -1.890 0.538 RESID 296 (G): -4.677 ----- -0.246 0.168 ----- -0.106 RESID 297 (D): -1.854 0.300 -0.474 0.423 0.605 0.261 RESID 298 (G): 0.996 ----- -1.548 -0.049 ----- 0.211 RESID 299 (V): 4.379 -0.044 0.027 0.289 0.261 0.512 RESID 300 (S): 6.735 0.350 4.105 -0.548 0.852 0.721 RESID 301 (T): 5.193 -0.244 2.853 1.617 -1.765 0.828 RESID 302 (G): 3.274 ----- -2.506 0.115 ----- 1.001 RESID 303 (S): -3.922 1.385 -1.545 -2.910 1.341 -0.189 RESID 304 (G): 0.150 ----- 0.204 -0.472 ----- 0.375 RESID 305 (T): 0.736 0.114 -0.098 0.819 -0.253 0.430 RESID 306 (V): 4.204 -0.206 -0.739 0.830 1.586 -0.648 RESID 307 (S): -2.379 0.352 -0.042 -2.472 1.270 0.082 RESID 308 (F): -3.480 0.610 -1.073 -0.933 1.484 0.378 RESID 309 (Y): -1.974 0.078 -0.123 0.948 0.219 -0.080 RESID 310 (D): 4.010 0.054 0.674 -0.932 1.355 0.669 RESID 311 (I): 4.903 0.221 -0.725 -2.762 0.453 0.146 RESID 312 (K): 3.415 0.102 0.877 0.389 0.186 0.322 RESID 313 (D): 0.103 -0.475 -1.514 0.207 -1.390 -0.337 RESID 314 (L): -1.442 0.767 0.220 0.671 -0.824 -1.496 RESID 315 (H): 0.569 0.064 0.455 -0.226 -0.568 -0.345 RESID 316 (R): 1.756 -0.090 0.102 0.688 0.338 -0.340 RESID 317 (A): -0.861 0.357 0.284 0.569 -0.049 -0.247 RESID 318 (I): -1.689 -0.222 -0.161 1.026 0.991 -0.586 RESID 319 (E): 2.682 -0.166 1.558 1.119 0.352 -0.117 RESID 320 (K): -3.190 -0.161 0.264 0.853 0.140 0.593 RESID 321 (Y): -3.338 0.174 1.482 1.192 0.656 0.086 RESID 322 (N): -0.443 0.275 0.369 1.175 0.210 0.662 RESID 323 (G): 4.924 ----- -0.663 0.265 ----- 0.276 RESID 324 (Y): 1.963 -0.457 0.182 1.108 0.433 -0.007 RESID 325 (S): 3.411 0.176 0.787 -0.223 -1.298 0.145 RESID 326 (I): 0.608 0.133 -0.719 -2.009 0.416 0.334 RESID 327 (E): 1.989 -0.268 0.531 -0.049 -1.603 0.379 RESID 328 (G): -0.466 ----- 0.994 0.255 ----- 0.337 RESID 329 (N): 4.700 -0.118 -1.199 -0.622 -1.541 -0.109 RESID 330 (V): 2.596 0.114 1.032 -1.277 -0.798 0.202 RESID 331 (L): 1.217 -0.372 1.829 2.307 -2.239 0.314 RESID 332 (D): 3.759 0.232 0.669 -0.062 -0.850 -0.555 RESID 333 (V): 6.505 0.198 -0.907 0.197 -0.265 0.370 RESID 334 (K): -3.844 0.045 0.330 -0.970 1.563 -0.620 RESID 335 (S): -4.550 -0.280 1.103 1.650 -2.025 0.281 RESID 336 (K): 4.837 -0.562 0.755 1.908 0.508 -0.099 RESID 337 (E): -0.647 -0.021 0.777 -0.522 -0.319 -0.250 RESID 338 (S): 3.491 -0.252 1.889 0.625 0.120 0.362 RESID 339 (V): 3.329 -0.434 1.818 0.747 -1.169 0.197 RESID 340 (H): 0.466 -0.192 ----- -0.027 -2.039 0.068 RESID 341 (N): ----- -0.171 ----- 0.643 -1.469 -0.798 RESID 342 (H): -3.525 -0.147 -0.427 0.276 -0.887 -0.682 RESID 343 (S): -1.342 0.350 -0.245 -1.252 1.784 0.009 RESID 344 (D): -0.857 0.050 -0.583 0.466 0.095 0.595 RESID 345 (G): 3.284 ----- 0.421 0.166 ----- -0.242 RESID 346 (D): 0.034 -0.090 2.265 0.821 -2.887 0.195 RESID 347 (D): -1.345 -0.180 1.184 0.491 -1.134 0.439 RESID 348 (V): -1.526 -0.309 1.654 0.433 -1.633 -0.085 RESID 349 (D): -1.368 -0.414 0.800 -0.294 -0.397 -0.187 RESID 350 (I): 2.421 -0.101 ----- -0.218 -0.547 0.180 RESID 351 (P): ----- -0.137 0.378 0.350 -0.298 ----- RESID 352 (M): 0.426 -0.041 -0.624 -0.050 0.402 0.257 RESID 353 (D): 0.116 0.077 0.017 -0.692 -0.247 0.048 RESID 354 (D): -1.484 -0.037 0.419 -0.011 0.050 -0.107 RESID 355 (S): 0.682 0.149 ----- -0.599 -0.425 0.203 RESID 356 (P): ----- -0.251 1.689 0.455 -0.468 ----- RESID 357 (V): 2.252 -0.388 1.269 0.671 -0.879 0.199 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 91 Average Difference: -0.761 +/- 3.317 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 104 Average Difference: -0.026 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 91 Average Difference: -0.233 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 97 Average Difference: -0.088 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 89 Average Difference: 0.260 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 92 Average Difference: -0.082 +/- 0.479 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.051 0.217 RESID 261 (S): CA 58.056 58.056 57.825 0.231 RESID 261 (S): CB 64.198 64.198 65.969 -1.770 RESID 262 (E): N 122.466 122.466 120.523 1.943 RESID 262 (E): HA 5.306 5.306 5.111 0.195 RESID 262 (E): C 176.146 176.146 174.528 1.618 RESID 262 (E): CA 55.340 55.340 55.371 -0.031 RESID 262 (E): CB 33.413 33.413 34.221 -0.808 RESID 262 (E): H 8.517 8.517 8.547 -0.030 RESID 263 (V): N 116.297 116.297 115.376 0.921 RESID 263 (V): HA 4.961 4.961 5.021 -0.060 RESID 263 (V): C 174.278 174.278 173.843 0.435 RESID 263 (V): CA 59.126 59.126 59.929 -0.803 RESID 263 (V): CB 33.779 33.779 35.258 -1.479 RESID 263 (V): H 9.133 9.133 8.996 0.137 RESID 264 (I): N 121.990 121.990 121.774 0.216 RESID 264 (I): HA 4.815 4.815 4.969 -0.154 RESID 264 (I): C 174.622 174.622 174.752 -0.130 RESID 264 (I): CA 58.793 58.793 59.700 -0.907 RESID 264 (I): CB 40.049 40.049 41.157 -1.108 RESID 264 (I): H 9.118 9.118 8.986 0.132 RESID 265 (V): N 128.300 128.300 121.185 7.115 RESID 265 (V): HA 5.080 5.080 5.002 0.078 RESID 265 (V): C 173.923 173.923 175.103 -1.180 RESID 265 (V): CA 60.044 60.044 60.306 -0.262 RESID 265 (V): CB 33.882 33.882 34.035 -0.153 RESID 265 (V): H 8.946 8.946 9.091 -0.145 RESID 266 (K): N 124.310 124.310 127.859 -3.549 RESID 266 (K): HA 5.244 5.244 4.624 0.620 RESID 266 (K): C 175.941 175.941 174.813 1.128 RESID 266 (K): CA 54.595 54.595 56.018 -1.423 RESID 266 (K): CB 36.287 36.287 32.106 4.181 RESID 266 (K): H 9.313 9.313 8.238 1.075 RESID 267 (N): N 114.896 114.896 116.691 -1.795 RESID 267 (N): HA 4.374 4.374 4.708 -0.334 RESID 267 (N): C 176.057 176.057 174.080 1.977 RESID 267 (N): CA 53.649 53.649 54.060 -0.411 RESID 267 (N): CB 37.770 37.770 39.695 -1.925 RESID 267 (N): H 8.292 8.292 8.836 -0.544 RESID 268 (L): N 118.978 118.978 123.954 -4.976 RESID 268 (L): HA 4.108 4.108 4.668 -0.560 RESID 268 (L): CA 53.461 53.461 53.442 0.019 RESID 268 (L): CB 42.731 42.731 41.617 1.114 RESID 268 (L): H 9.053 9.053 7.840 1.213 RESID 269 (P): HA 4.446 4.446 4.789 -0.343 RESID 269 (P): C 178.123 178.123 177.795 0.328 RESID 269 (P): CA 62.348 62.348 61.680 0.668 RESID 269 (P): CB 31.766 31.766 32.884 -1.118 RESID 270 (A): N 126.727 126.727 121.859 4.868 RESID 270 (A): HA 3.971 3.971 4.083 -0.112 RESID 270 (A): C 177.118 177.118 179.098 -1.980 RESID 270 (A): CA 54.690 54.690 54.446 0.244 RESID 270 (A): CB 18.042 18.042 18.092 -0.050 RESID 270 (A): H 8.991 8.991 8.628 0.363 RESID 271 (S): N 108.301 108.301 112.974 -4.673 RESID 271 (S): HA 4.171 4.171 4.219 -0.048 RESID 271 (S): C 175.441 175.441 174.574 0.867 RESID 271 (S): CA 58.570 58.570 59.721 -1.151 RESID 271 (S): CB 62.829 62.829 63.259 -0.430 RESID 271 (S): H 7.685 7.685 7.858 -0.173 RESID 272 (V): N 123.305 123.305 120.619 2.686 RESID 272 (V): HA 3.777 3.777 4.136 -0.359 RESID 272 (V): C 174.279 174.279 173.897 0.382 RESID 272 (V): CA 63.763 63.763 60.712 3.051 RESID 272 (V): CB 31.343 31.343 33.811 -2.468 RESID 272 (V): H 7.331 7.331 7.754 -0.423 RESID 273 (N): N 126.197 126.197 124.990 1.207 RESID 273 (N): HA 4.975 4.975 4.986 -0.011 RESID 273 (N): C 176.019 176.019 175.888 0.131 RESID 273 (N): CA 50.787 50.787 52.416 -1.629 RESID 273 (N): CB 39.270 39.270 41.362 -2.092 RESID 273 (N): H 7.378 7.378 8.332 -0.954 RESID 274 (W): N 118.287 118.287 122.927 -4.640 RESID 274 (W): HA 3.981 3.981 4.224 -0.243 RESID 274 (W): C 176.644 176.644 176.924 -0.280 RESID 274 (W): CA 61.017 61.017 61.894 -0.877 RESID 274 (W): CB 27.390 27.390 29.287 -1.897 RESID 274 (W): H 8.812 8.812 9.006 -0.194 RESID 275 (Q): N 122.205 122.205 117.242 4.963 RESID 275 (Q): HA 3.179 3.179 3.085 0.094 RESID 275 (Q): C 177.836 177.836 178.060 -0.224 RESID 275 (Q): CA 59.238 59.238 58.245 0.993 RESID 275 (Q): CB 27.180 27.180 27.682 -0.502 RESID 275 (Q): H 6.826 6.826 8.262 -1.436 RESID 276 (A): N 122.157 122.157 122.820 -0.663 RESID 276 (A): HA 4.154 4.154 4.000 0.154 RESID 276 (A): C 179.907 179.907 179.301 0.606 RESID 276 (A): CA 54.336 54.336 54.669 -0.333 RESID 276 (A): CB 18.551 18.551 18.235 0.316 RESID 276 (A): H 7.716 7.716 7.484 0.232 RESID 277 (L): N 119.644 119.644 120.069 -0.425 RESID 277 (L): HA 3.930 3.930 3.925 0.005 RESID 277 (L): C 178.144 178.144 178.219 -0.075 RESID 277 (L): CA 57.713 57.713 57.846 -0.133 RESID 277 (L): CB 41.636 41.636 42.054 -0.418 RESID 277 (L): H 8.380 8.380 8.347 0.033 RESID 278 (K): N 118.856 118.856 118.638 0.218 RESID 278 (K): HA 3.649 3.649 3.923 -0.274 RESID 278 (K): C 177.396 177.396 178.676 -1.280 RESID 278 (K): CA 60.681 60.681 59.132 1.549 RESID 278 (K): CB 32.020 32.020 31.613 0.407 RESID 278 (K): H 8.093 8.093 7.714 0.379 RESID 279 (D): N 117.543 117.543 118.440 -0.897 RESID 279 (D): HA 4.394 4.394 4.403 -0.009 RESID 279 (D): C 178.768 178.768 178.313 0.455 RESID 279 (D): CA 57.440 57.440 56.820 0.620 RESID 279 (D): CB 40.328 40.328 40.547 -0.219 RESID 279 (D): H 7.878 7.878 7.845 0.033 RESID 280 (I): N 119.942 119.942 119.044 0.898 RESID 280 (I): HA 3.713 3.713 3.608 0.105 RESID 280 (I): C 178.626 178.626 177.560 1.066 RESID 280 (I): CA 64.997 64.997 64.547 0.450 RESID 280 (I): CB 38.933 38.933 37.655 1.278 RESID 280 (I): H 8.019 8.019 7.359 0.660 RESID 281 (F): N 117.034 117.034 116.973 0.061 RESID 281 (F): HA 4.046 4.046 4.512 -0.466 RESID 281 (F): C 177.395 177.395 178.169 -0.774 RESID 281 (F): CA 61.843 61.843 59.233 2.610 RESID 281 (F): CB 39.057 39.057 38.618 0.439 RESID 281 (F): H 7.797 7.797 7.525 0.272 RESID 282 (K): N 120.974 120.974 121.972 -0.998 RESID 282 (K): HA 5.024 5.024 4.313 0.711 RESID 282 (K): CA 57.912 57.912 59.480 -1.568 RESID 282 (K): CB 31.334 31.334 31.881 -0.547 RESID 282 (K): H 8.570 8.570 7.981 0.589 RESID 283 (E): HA 4.251 4.251 4.203 0.048 RESID 283 (E): C 177.719 177.719 177.910 -0.191 RESID 283 (E): CA 58.107 58.107 58.032 0.075 RESID 283 (E): CB 29.676 29.676 28.743 0.933 RESID 284 (C): N 115.390 115.390 116.939 -1.549 RESID 284 (C): HA 4.380 4.380 4.366 0.014 RESID 284 (C): C 172.561 172.561 175.968 -3.407 RESID 284 (C): CA 59.478 59.478 60.213 -0.735 RESID 284 (C): CB 28.969 28.969 27.430 1.538 RESID 284 (C): H 8.256 8.256 8.090 0.166 RESID 285 (G): N 104.599 104.599 110.824 -6.225 RESID 285 (G): C 171.719 171.719 174.199 -2.480 RESID 285 (G): CA 44.256 44.256 45.245 -0.989 RESID 285 (G): H 7.442 7.442 8.263 -0.821 RESID 286 (N): N 115.645 115.645 121.109 -5.464 RESID 286 (N): HA 4.846 4.846 4.883 -0.037 RESID 286 (N): C 175.699 175.699 174.149 1.550 RESID 286 (N): CA 53.958 53.958 53.507 0.451 RESID 286 (N): CB 38.340 38.340 39.467 -1.127 RESID 286 (N): H 8.269 8.269 8.321 -0.052 RESID 287 (V): N 127.952 127.952 117.139 10.813 RESID 287 (V): HA 3.695 3.695 4.583 -0.888 RESID 287 (V): C 175.170 175.170 175.090 0.080 RESID 287 (V): CA 62.414 62.414 61.209 1.205 RESID 287 (V): CB 33.631 33.631 34.568 -0.937 RESID 287 (V): H 8.543 8.543 8.448 0.095 RESID 288 (A): N 131.483 131.483 130.579 0.904 RESID 288 (A): HA 3.997 3.997 4.184 -0.187 RESID 288 (A): C 177.456 177.456 176.124 1.332 RESID 288 (A): CA 53.564 53.564 51.950 1.614 RESID 288 (A): CB 18.061 18.061 18.963 -0.902 RESID 288 (A): H 8.655 8.655 7.843 0.812 RESID 289 (H): N 114.051 114.051 117.450 -3.399 RESID 289 (H): HA 4.488 4.488 4.859 -0.371 RESID 289 (H): C 171.348 171.348 173.059 -1.711 RESID 289 (H): CA 55.454 55.454 55.627 -0.173 RESID 289 (H): CB 32.093 32.093 33.509 -1.416 RESID 289 (H): H 7.212 7.212 7.870 -0.658 RESID 290 (A): N 124.846 124.846 123.535 1.311 RESID 290 (A): HA 5.005 5.005 4.404 0.601 RESID 290 (A): C 174.099 174.099 174.810 -0.711 RESID 290 (A): CA 51.062 51.062 51.585 -0.523 RESID 290 (A): CB 22.636 22.636 22.599 0.037 RESID 290 (A): H 7.907 7.907 7.468 0.439 RESID 291 (D): N 118.737 118.737 117.583 1.154 RESID 291 (D): HA 4.819 4.819 4.858 -0.039 RESID 291 (D): C 173.359 173.359 173.921 -0.562 RESID 291 (D): CA 53.586 53.586 53.654 -0.068 RESID 291 (D): CB 45.457 45.457 44.762 0.695 RESID 291 (D): H 8.679 8.679 8.683 -0.004 RESID 292 (V): N 120.248 120.248 116.177 4.071 RESID 292 (V): HA 4.343 4.343 4.517 -0.174 RESID 292 (V): C 175.184 175.184 174.197 0.987 RESID 292 (V): CA 61.907 61.907 60.785 1.122 RESID 292 (V): CB 35.015 35.015 35.138 -0.123 RESID 292 (V): H 7.817 7.817 8.302 -0.485 RESID 293 (E): N 129.140 129.140 120.499 8.641 RESID 293 (E): HA 4.172 4.172 4.663 -0.491 RESID 293 (E): C 174.799 174.799 174.763 0.036 RESID 293 (E): CA 57.115 57.115 54.735 2.380 RESID 293 (E): CB 29.614 29.614 33.433 -3.819 RESID 293 (E): H 8.873 8.873 8.420 0.453 RESID 294 (L): N 126.161 126.161 121.152 5.009 RESID 294 (L): HA 5.005 5.005 4.795 0.210 RESID 294 (L): C 177.922 177.922 176.209 1.713 RESID 294 (L): CA 52.857 52.857 54.072 -1.215 RESID 294 (L): CB 44.511 44.511 45.053 -0.542 RESID 294 (L): H 8.577 8.577 8.588 -0.011 RESID 295 (D): N 121.816 121.816 121.770 0.046 RESID 295 (D): HA 4.617 4.617 4.884 -0.267 RESID 295 (D): C 178.594 178.594 177.573 1.021 RESID 295 (D): CA 52.092 52.092 53.936 -1.844 RESID 295 (D): CB 40.970 40.970 43.163 -2.192 RESID 295 (D): H 8.946 8.946 8.808 0.138 RESID 296 (G): N 105.753 105.753 108.187 -2.434 RESID 296 (G): C 174.888 174.888 175.116 -0.228 RESID 296 (G): CA 46.632 46.632 46.678 -0.046 RESID 296 (G): H 8.620 8.620 8.803 -0.183 RESID 297 (D): N 119.386 119.386 120.915 -1.529 RESID 297 (D): HA 4.892 4.892 4.588 0.304 RESID 297 (D): C 176.510 176.510 177.163 -0.653 RESID 297 (D): CA 53.998 53.998 53.482 0.516 RESID 297 (D): CB 41.832 41.832 40.772 1.060 RESID 297 (D): H 8.382 8.382 7.782 0.600 RESID 298 (G): N 108.803 108.803 108.037 0.766 RESID 298 (G): C 173.448 173.448 174.009 -0.561 RESID 298 (G): CA 45.954 45.954 45.252 0.702 RESID 298 (G): H 8.296 8.296 7.951 0.345 RESID 299 (V): N 123.791 123.791 114.175 9.616 RESID 299 (V): HA 4.010 4.010 4.659 -0.649 RESID 299 (V): C 175.904 175.904 174.358 1.546 RESID 299 (V): CA 61.718 61.718 59.327 2.391 RESID 299 (V): CB 32.150 32.150 34.998 -2.848 RESID 299 (V): H 8.371 8.371 7.290 1.081 RESID 300 (S): N 119.975 119.975 117.516 2.459 RESID 300 (S): HA 4.707 4.707 4.712 -0.005 RESID 300 (S): C 177.741 177.741 175.391 2.350 RESID 300 (S): CA 58.471 58.471 58.132 0.339 RESID 300 (S): CB 63.660 63.660 64.456 -0.795 RESID 300 (S): H 8.660 8.660 8.484 0.176 RESID 301 (T): N 117.522 117.522 112.494 5.028 RESID 301 (T): HA 4.457 4.457 4.352 0.105 RESID 301 (T): C 176.867 176.867 176.171 0.696 RESID 301 (T): CA 62.090 62.090 63.123 -1.033 RESID 301 (T): CB 70.195 70.195 69.817 0.379 RESID 301 (T): H 8.780 8.780 8.738 0.042 RESID 302 (G): N 111.817 111.817 110.846 0.971 RESID 302 (G): C 172.472 172.472 174.753 -2.281 RESID 302 (G): CA 45.221 45.221 45.766 -0.545 RESID 302 (G): H 9.374 9.374 8.418 0.956 RESID 303 (S): N 113.609 113.609 122.194 -8.585 RESID 303 (S): HA 5.783 5.783 4.380 1.403 RESID 303 (S): C 172.913 172.913 174.405 -1.492 RESID 303 (S): CA 56.175 56.175 60.530 -4.355 RESID 303 (S): CB 65.255 65.255 63.221 2.034 RESID 303 (S): H 7.446 7.446 8.146 -0.700 RESID 304 (G): N 110.511 110.511 112.670 -2.159 RESID 304 (G): C 172.114 172.114 172.456 -0.342 RESID 304 (G): CA 45.456 45.456 44.956 0.500 RESID 304 (G): H 9.372 9.372 7.851 1.521 RESID 305 (T): N 114.043 114.043 116.576 -2.533 RESID 305 (T): HA 5.370 5.370 5.098 0.272 RESID 305 (T): C 173.358 173.358 173.488 -0.130 RESID 305 (T): CA 60.382 60.382 62.284 -1.902 RESID 305 (T): CB 72.058 72.058 70.905 1.153 RESID 305 (T): H 8.749 8.749 8.282 0.467 RESID 306 (V): N 121.878 121.878 126.534 -4.656 RESID 306 (V): HA 4.334 4.334 4.308 0.026 RESID 306 (V): C 173.782 173.782 174.631 -0.849 RESID 306 (V): CA 60.893 60.893 61.180 -0.287 RESID 306 (V): CB 34.654 34.654 32.900 1.754 RESID 306 (V): H 8.296 8.296 9.266 -0.970 RESID 307 (S): N 119.963 119.963 122.884 -2.921 RESID 307 (S): HA 5.085 5.085 4.754 0.331 RESID 307 (S): C 173.704 173.704 173.631 0.073 RESID 307 (S): CA 55.881 55.881 58.182 -2.301 RESID 307 (S): CB 64.821 64.821 62.945 1.876 RESID 307 (S): H 8.612 8.612 8.557 0.055 RESID 308 (F): N 122.794 122.794 126.133 -3.339 RESID 308 (F): HA 4.849 4.849 4.244 0.605 RESID 308 (F): C 175.685 175.685 177.202 -1.517 RESID 308 (F): CA 57.582 57.582 58.618 -1.036 RESID 308 (F): CB 42.226 42.226 40.788 1.438 RESID 308 (F): H 8.774 8.774 7.812 0.962 RESID 309 (Y): N 118.692 118.692 120.906 -2.214 RESID 309 (Y): HA 4.360 4.360 4.225 0.135 RESID 309 (Y): C 175.916 175.916 175.871 0.045 RESID 309 (Y): CA 61.346 61.346 60.432 0.914 RESID 309 (Y): CB 38.808 38.808 38.652 0.156 RESID 309 (Y): H 8.017 8.017 8.016 0.001 RESID 310 (D): N 119.062 119.062 114.307 4.755 RESID 310 (D): HA 5.041 5.041 4.895 0.146 RESID 310 (D): C 176.836 176.836 176.485 0.351 RESID 310 (D): CA 52.683 52.683 53.380 -0.697 RESID 310 (D): CB 44.104 44.104 41.758 2.346 RESID 310 (D): H 8.624 8.624 7.988 0.636 RESID 311 (I): N 127.591 127.591 122.888 4.703 RESID 311 (I): HA 4.000 4.000 3.787 0.213 RESID 311 (I): C 176.573 176.573 176.743 -0.170 RESID 311 (I): CA 62.739 62.739 65.219 -2.480 RESID 311 (I): CB 38.342 38.342 38.495 -0.153 RESID 311 (I): H 8.715 8.715 8.683 0.032 RESID 312 (K): N 122.127 122.127 117.982 4.145 RESID 312 (K): HA 4.099 4.099 4.005 0.094 RESID 312 (K): C 179.385 179.385 178.474 0.911 RESID 312 (K): CA 59.436 59.436 59.068 0.368 RESID 312 (K): CB 31.522 31.522 31.409 0.113 RESID 312 (K): H 8.771 8.771 8.303 0.469 RESID 313 (D): N 120.462 120.462 119.375 1.087 RESID 313 (D): HA 4.318 4.318 4.818 -0.500 RESID 313 (D): C 176.665 176.665 178.061 -1.396 RESID 313 (D): CA 56.269 56.269 55.693 0.576 RESID 313 (D): CB 40.393 40.393 41.907 -1.514 RESID 313 (D): H 7.497 7.497 7.813 -0.316 RESID 314 (L): N 120.966 120.966 122.713 -1.747 RESID 314 (L): HA 3.323 3.323 3.053 0.270 RESID 314 (L): C 178.254 178.254 177.941 0.313 RESID 314 (L): CA 58.940 58.940 58.499 0.441 RESID 314 (L): CB 40.961 40.961 41.851 -0.890 RESID 314 (L): H 6.796 6.796 8.393 -1.597 RESID 315 (H): N 116.437 116.437 115.719 0.718 RESID 315 (H): HA 4.218 4.218 4.195 0.023 RESID 315 (H): C 178.165 178.165 178.053 0.112 RESID 315 (H): CA 59.444 59.444 59.544 -0.100 RESID 315 (H): CB 29.267 29.267 29.689 -0.421 RESID 315 (H): H 7.763 7.763 8.083 -0.320 RESID 316 (R): N 119.648 119.648 119.153 0.495 RESID 316 (R): HA 4.077 4.077 4.146 -0.069 RESID 316 (R): C 178.106 178.106 178.382 -0.276 RESID 316 (R): CA 59.167 59.167 58.801 0.366 RESID 316 (R): CB 30.209 30.209 30.304 -0.095 RESID 316 (R): H 7.535 7.535 7.879 -0.344 RESID 317 (A): N 122.271 122.271 123.123 -0.852 RESID 317 (A): HA 4.664 4.664 4.394 0.270 RESID 317 (A): C 179.631 179.631 179.213 0.418 RESID 317 (A): CA 55.333 55.333 55.128 0.205 RESID 317 (A): CB 19.326 19.326 19.037 0.289 RESID 317 (A): H 8.093 8.093 8.436 -0.343 RESID 318 (I): N 117.899 117.899 118.991 -1.092 RESID 318 (I): HA 3.546 3.546 3.819 -0.273 RESID 318 (I): C 177.860 177.860 178.151 -0.291 RESID 318 (I): CA 65.722 65.722 64.462 1.260 RESID 318 (I): CB 38.656 38.656 37.360 1.296 RESID 318 (I): H 7.856 7.856 8.688 -0.832 RESID 319 (E): N 117.559 117.559 116.455 1.104 RESID 319 (E): HA 3.981 3.981 4.235 -0.254 RESID 319 (E): C 178.569 178.569 177.117 1.452 RESID 319 (E): CA 59.117 59.117 57.609 1.508 RESID 319 (E): CB 29.743 29.743 29.465 0.278 RESID 319 (E): H 7.751 7.751 8.057 -0.306 RESID 320 (K): N 115.932 115.932 119.014 -3.082 RESID 320 (K): HA 3.954 3.954 4.176 -0.222 RESID 320 (K): C 178.029 178.029 178.065 -0.036 RESID 320 (K): CA 58.287 58.287 58.147 0.140 RESID 320 (K): CB 33.204 33.204 33.120 0.084 RESID 320 (K): H 8.138 8.138 7.679 0.459 RESID 321 (Y): N 111.650 111.650 115.827 -4.177 RESID 321 (Y): HA 4.641 4.641 4.513 0.128 RESID 321 (Y): C 176.952 176.952 175.257 1.695 RESID 321 (Y): CA 60.163 60.163 59.941 0.222 RESID 321 (Y): CB 39.407 39.407 39.614 -0.207 RESID 321 (Y): H 8.026 8.026 8.446 -0.420 RESID 322 (N): N 118.891 118.891 117.811 1.080 RESID 322 (N): HA 4.715 4.715 4.575 0.140 RESID 322 (N): C 176.755 176.755 176.048 0.707 RESID 322 (N): CA 56.550 56.550 55.189 1.361 RESID 322 (N): CB 38.690 38.690 38.506 0.184 RESID 322 (N): H 8.280 8.280 7.642 0.638 RESID 323 (G): N 117.951 117.951 113.985 3.966 RESID 323 (G): C 173.038 173.038 173.614 -0.576 RESID 323 (G): CA 45.729 45.729 45.069 0.660 RESID 323 (G): H 8.985 8.985 8.654 0.331 RESID 324 (Y): N 124.372 124.372 123.126 1.246 RESID 324 (Y): HA 4.426 4.426 4.711 -0.285 RESID 324 (Y): C 174.379 174.379 174.057 0.322 RESID 324 (Y): CA 58.062 58.062 56.772 1.290 RESID 324 (Y): CB 41.386 41.386 40.671 0.715 RESID 324 (Y): H 7.914 7.914 8.030 -0.116 RESID 325 (S): N 120.876 120.876 120.585 0.291 RESID 325 (S): HA 5.384 5.384 5.013 0.371 RESID 325 (S): C 173.776 173.776 173.012 0.764 RESID 325 (S): CA 56.680 56.680 56.604 0.076 RESID 325 (S): CB 64.167 64.167 64.587 -0.420 RESID 325 (S): H 7.632 7.632 7.789 -0.157 RESID 326 (I): N 124.535 124.535 124.876 -0.341 RESID 326 (I): HA 4.321 4.321 4.171 0.150 RESID 326 (I): C 174.606 174.606 175.143 -0.537 RESID 326 (I): CA 59.740 59.740 60.889 -1.149 RESID 326 (I): CB 40.124 40.124 38.781 1.343 RESID 326 (I): H 8.808 8.808 8.142 0.666 RESID 327 (E): N 124.750 124.750 121.396 3.354 RESID 327 (E): HA 3.776 3.776 4.030 -0.254 RESID 327 (E): C 175.857 175.857 175.672 0.185 RESID 327 (E): CA 57.053 57.053 57.281 -0.227 RESID 327 (E): CB 27.724 27.724 28.053 -0.329 RESID 327 (E): H 9.208 9.208 8.834 0.374 RESID 328 (G): N 104.063 104.063 102.723 1.340 RESID 328 (G): C 173.704 173.704 172.821 0.883 RESID 328 (G): CA 45.264 45.264 44.423 0.841 RESID 328 (G): H 8.218 8.218 7.762 0.456 RESID 329 (N): N 122.740 122.740 118.873 3.867 RESID 329 (N): HA 4.741 4.741 4.916 -0.175 RESID 329 (N): C 173.952 173.952 176.112 -2.160 RESID 329 (N): CA 51.900 51.900 52.978 -1.078 RESID 329 (N): CB 38.606 38.606 39.810 -1.204 RESID 329 (N): H 8.177 8.177 8.458 -0.281 RESID 330 (V): N 122.449 122.449 115.052 7.397 RESID 330 (V): HA 4.182 4.182 4.035 0.147 RESID 330 (V): C 176.850 176.850 175.633 1.217 RESID 330 (V): CA 62.411 62.411 63.095 -0.684 RESID 330 (V): CB 31.616 31.616 32.111 -0.495 RESID 330 (V): H 8.486 8.486 8.250 0.236 RESID 331 (L): N 128.505 128.505 127.598 0.907 RESID 331 (L): HA 4.595 4.595 4.403 0.192 RESID 331 (L): C 176.869 176.869 176.692 0.177 RESID 331 (L): CA 55.864 55.864 55.350 0.514 RESID 331 (L): CB 42.605 42.605 41.943 0.662 RESID 331 (L): H 9.306 9.306 8.531 0.775 RESID 332 (D): N 123.937 123.937 127.705 -3.768 RESID 332 (D): HA 5.207 5.207 5.157 0.050 RESID 332 (D): C 175.510 175.510 175.331 0.179 RESID 332 (D): CA 52.698 52.698 53.850 -1.152 RESID 332 (D): CB 43.615 43.615 41.802 1.813 RESID 332 (D): H 8.046 8.046 9.026 -0.980 RESID 333 (V): N 125.781 125.781 125.166 0.615 RESID 333 (V): HA 5.108 5.108 4.573 0.535 RESID 333 (V): C 173.920 173.920 175.563 -1.643 RESID 333 (V): CA 61.360 61.360 61.595 -0.235 RESID 333 (V): CB 34.667 34.667 32.731 1.936 RESID 333 (V): H 8.849 8.849 9.343 -0.494 RESID 334 (K): N 123.704 123.704 128.688 -4.984 RESID 334 (K): HA 4.779 4.779 4.784 -0.005 RESID 334 (K): C 175.297 175.297 175.274 0.023 RESID 334 (K): CA 54.057 54.057 54.619 -0.562 RESID 334 (K): CB 37.317 37.317 36.126 1.191 RESID 334 (K): H 8.488 8.488 8.934 -0.446 RESID 335 (S): N 115.337 115.337 118.428 -3.091 RESID 335 (S): HA 4.561 4.561 4.949 -0.388 RESID 335 (S): C 175.109 175.109 174.524 0.585 RESID 335 (S): CA 58.691 58.691 56.948 1.743 RESID 335 (S): CB 63.513 63.513 64.647 -1.134 RESID 335 (S): H 8.855 8.855 8.618 0.237 RESID 336 (K): N 126.504 126.504 123.563 2.941 RESID 336 (K): HA 4.183 4.183 4.298 -0.115 RESID 336 (K): C 176.453 176.453 175.675 0.778 RESID 336 (K): CA 57.761 57.761 56.078 1.683 RESID 336 (K): CB 33.776 33.776 31.858 1.918 RESID 336 (K): H 8.593 8.593 8.154 0.439 RESID 337 (E): N 121.885 121.885 124.274 -2.389 RESID 337 (E): HA 4.398 4.398 4.669 -0.271 RESID 337 (E): C 176.505 176.505 174.940 1.565 RESID 337 (E): CA 56.377 56.377 55.862 0.515 RESID 337 (E): CB 30.428 30.428 30.753 -0.325 RESID 337 (E): H 8.559 8.559 8.131 0.428 RESID 338 (S): N 117.544 117.544 114.785 2.759 RESID 338 (S): HA 4.468 4.468 4.482 -0.014 RESID 338 (S): C 174.613 174.613 173.016 1.597 RESID 338 (S): CA 58.407 58.407 57.764 0.643 RESID 338 (S): CB 63.833 63.833 63.981 -0.148 RESID 338 (S): H 8.395 8.395 8.346 0.049 RESID 339 (V): N 121.396 121.396 121.723 -0.327 RESID 339 (V): HA 4.096 4.096 4.099 -0.003 RESID 339 (V): C 175.875 175.875 176.185 -0.310 RESID 339 (V): CA 62.414 62.414 61.945 0.469 RESID 339 (V): CB 32.530 32.530 32.387 0.143 RESID 339 (V): H 8.101 8.101 8.355 -0.254 RESID 340 (H): N 122.057 122.057 117.882 4.175 RESID 340 (H): HA 4.697 4.697 4.307 0.390 RESID 340 (H): CA 55.454 55.454 56.911 -1.457 RESID 340 (H): CB 29.823 29.823 27.382 2.441 RESID 340 (H): H 8.418 8.418 7.794 0.624 RESID 341 (N): HA 4.690 4.690 4.495 0.195 RESID 341 (N): CA 53.004 53.004 53.728 -0.724 RESID 341 (N): CB 38.889 38.889 38.503 0.386 RESID 341 (N): H 8.230 8.230 8.386 -0.156 RESID 342 (H): N 114.997 114.997 118.042 -3.045 RESID 342 (H): HA 4.689 4.689 4.412 0.277 RESID 342 (H): C 174.685 174.685 173.445 1.240 RESID 342 (H): CA 56.000 56.000 56.461 -0.460 RESID 342 (H): CB 29.497 29.497 30.154 -0.657 RESID 342 (H): H 7.931 7.931 7.886 0.045 RESID 343 (S): N 117.719 117.719 115.083 2.636 RESID 343 (S): HA 4.713 4.713 4.489 0.225 RESID 343 (S): C 174.201 174.201 173.149 1.052 RESID 343 (S): CA 58.170 58.170 57.727 0.442 RESID 343 (S): CB 64.034 64.034 64.113 -0.079 RESID 343 (S): H 8.453 8.453 6.962 1.491 RESID 344 (D): N 122.534 122.534 124.432 -1.898 RESID 344 (D): HA 4.620 4.620 4.697 -0.077 RESID 344 (D): C 176.646 176.646 175.777 0.869 RESID 344 (D): CA 54.865 54.865 53.735 1.130 RESID 344 (D): CB 41.186 41.186 41.009 0.177 RESID 344 (D): H 8.493 8.493 8.804 -0.311 RESID 345 (G): N 108.984 108.984 107.959 1.025 RESID 345 (G): C 174.009 174.009 173.459 0.550 RESID 345 (G): CA 45.311 45.311 44.478 0.833 RESID 345 (G): H 8.333 8.333 7.522 0.811 RESID 346 (D): N 120.258 120.258 120.578 -0.320 RESID 346 (D): HA 4.625 4.625 4.868 -0.243 RESID 346 (D): C 176.036 176.036 174.423 1.613 RESID 346 (D): CA 54.404 54.404 53.559 0.845 RESID 346 (D): CB 41.245 41.245 42.291 -1.046 RESID 346 (D): H 8.184 8.184 8.278 -0.094 RESID 347 (D): N 120.309 120.309 120.976 -0.667 RESID 347 (D): HA 4.620 4.620 5.190 -0.570 RESID 347 (D): C 176.037 176.037 174.148 1.889 RESID 347 (D): CA 54.339 54.339 53.560 0.778 RESID 347 (D): CB 40.920 40.920 43.320 -2.400 RESID 347 (D): H 8.366 8.366 8.497 -0.131 RESID 348 (V): N 119.000 119.000 121.488 -2.488 RESID 348 (V): HA 4.131 4.131 4.575 -0.444 RESID 348 (V): C 175.657 175.657 173.505 2.152 RESID 348 (V): CA 62.011 62.011 62.202 -0.191 RESID 348 (V): CB 32.924 32.924 34.580 -1.656 RESID 348 (V): H 7.953 7.953 8.491 -0.538 RESID 349 (D): N 123.953 123.953 127.262 -3.309 RESID 349 (D): HA 4.627 4.627 4.965 -0.338 RESID 349 (D): C 175.592 175.592 174.303 1.289 RESID 349 (D): CA 54.263 54.263 53.813 0.450 RESID 349 (D): CB 41.188 41.188 42.364 -1.177 RESID 349 (D): H 8.389 8.389 8.375 0.014 RESID 350 (I): N 122.861 122.861 125.583 -2.722 RESID 350 (I): HA 4.444 4.444 4.516 -0.072 RESID 350 (I): CA 58.382 58.382 59.209 -0.827 RESID 350 (I): CB 38.699 38.699 38.189 0.510 RESID 350 (I): H 8.039 8.039 8.525 -0.486 RESID 351 (P): HA 4.410 4.410 4.746 -0.336 RESID 351 (P): C 176.898 176.898 175.380 1.518 RESID 351 (P): CA 63.021 63.021 62.611 0.410 RESID 351 (P): CB 32.127 32.127 32.918 -0.791 RESID 352 (M): N 121.346 121.346 120.056 1.290 RESID 352 (M): HA 4.477 4.477 4.739 -0.262 RESID 352 (M): C 176.030 176.030 173.923 2.107 RESID 352 (M): CA 55.216 55.216 55.115 0.101 RESID 352 (M): CB 33.310 33.310 35.284 -1.974 RESID 352 (M): H 8.498 8.498 8.577 -0.079 RESID 353 (D): N 121.843 121.843 123.257 -1.414 RESID 353 (D): HA 4.620 4.620 4.982 -0.362 RESID 353 (D): C 175.777 175.777 174.243 1.534 RESID 353 (D): CA 54.312 54.312 54.199 0.113 RESID 353 (D): CB 41.331 41.331 43.430 -2.099 RESID 353 (D): H 8.370 8.370 8.914 -0.544 RESID 354 (D): N 121.165 121.165 120.346 0.819 RESID 354 (D): HA 4.629 4.629 4.646 -0.017 RESID 354 (D): C 176.066 176.066 175.306 0.760 RESID 354 (D): CA 53.996 53.996 53.856 0.140 RESID 354 (D): CB 41.084 41.084 41.277 -0.193 RESID 354 (D): H 8.337 8.337 8.564 -0.227 RESID 355 (S): N 117.366 117.366 117.439 -0.073 RESID 355 (S): HA 4.696 4.696 4.499 0.197 RESID 355 (S): CA 56.639 56.639 56.963 -0.324 RESID 355 (S): CB 63.179 63.179 64.070 -0.891 RESID 355 (S): H 8.238 8.238 8.474 -0.236 RESID 356 (P): HA 4.484 4.484 4.433 0.051 RESID 356 (P): C 176.944 176.944 175.977 0.967 RESID 356 (P): CA 63.156 63.156 63.345 -0.189 RESID 356 (P): CB 32.041 32.041 31.866 0.175 RESID 357 (V): N 120.070 120.070 117.374 2.696 RESID 357 (V): HA 4.129 4.129 3.657 0.472 RESID 357 (V): C 175.274 175.274 174.547 0.727 RESID 357 (V): CA 62.292 62.292 63.778 -1.486 RESID 357 (V): CB 32.704 32.704 30.222 2.482 RESID 357 (V): H 8.255 8.255 7.712 0.543 N HA C CA CB H RESID 262 (E): 1.943 0.195 1.618 -0.031 -0.808 -0.030 RESID 263 (V): 0.921 -0.060 0.435 -0.803 -1.479 0.137 RESID 264 (I): 0.216 -0.154 -0.130 -0.907 -1.108 0.132 RESID 265 (V): 7.115 0.078 -1.180 -0.262 -0.153 -0.145 RESID 266 (K): -3.549 0.620 1.128 -1.423 4.181 1.075 RESID 267 (N): -1.795 -0.334 1.977 -0.411 -1.925 -0.544 RESID 268 (L): -4.976 -0.560 ----- 0.019 1.114 1.213 RESID 269 (P): ----- -0.343 0.328 0.668 -1.118 ----- RESID 270 (A): 4.868 -0.112 -1.980 0.244 -0.050 0.363 RESID 271 (S): -4.673 -0.048 0.867 -1.151 -0.430 -0.173 RESID 272 (V): 2.686 -0.359 0.382 3.051 -2.468 -0.423 RESID 273 (N): 1.207 -0.011 0.131 -1.629 -2.092 -0.954 RESID 274 (W): -4.640 -0.243 -0.280 -0.877 -1.897 -0.194 RESID 275 (Q): 4.963 0.094 -0.224 0.993 -0.502 -1.436 RESID 276 (A): -0.663 0.154 0.606 -0.333 0.316 0.232 RESID 277 (L): -0.425 0.005 -0.075 -0.133 -0.418 0.033 RESID 278 (K): 0.218 -0.274 -1.280 1.549 0.407 0.379 RESID 279 (D): -0.897 -0.009 0.455 0.620 -0.219 0.033 RESID 280 (I): 0.898 0.105 1.066 0.450 1.278 0.660 RESID 281 (F): 0.061 -0.466 -0.774 2.610 0.439 0.272 RESID 282 (K): -0.998 0.711 ----- -1.568 -0.547 0.589 RESID 283 (E): ----- 0.048 -0.191 0.075 0.933 ----- RESID 284 (C): -1.549 0.014 -3.407 -0.735 1.538 0.166 RESID 285 (G): -6.225 ----- -2.480 -0.989 ----- -0.821 RESID 286 (N): -5.464 -0.037 1.550 0.451 -1.127 -0.052 RESID 287 (V): 10.813 -0.888 0.080 1.205 -0.937 0.095 RESID 288 (A): 0.904 -0.187 1.332 1.614 -0.902 0.812 RESID 289 (H): -3.399 -0.371 -1.711 -0.173 -1.416 -0.658 RESID 290 (A): 1.311 0.601 -0.711 -0.523 0.037 0.439 RESID 291 (D): 1.154 -0.039 -0.562 -0.068 0.695 -0.004 RESID 292 (V): 4.071 -0.174 0.987 1.122 -0.123 -0.485 RESID 293 (E): 8.641 -0.491 0.036 2.380 -3.819 0.453 RESID 294 (L): 5.009 0.210 1.713 -1.215 -0.542 -0.011 RESID 295 (D): 0.046 -0.267 1.021 -1.844 -2.192 0.138 RESID 296 (G): -2.434 ----- -0.228 -0.046 ----- -0.183 RESID 297 (D): -1.529 0.304 -0.653 0.516 1.060 0.600 RESID 298 (G): 0.766 ----- -0.561 0.702 ----- 0.345 RESID 299 (V): 9.616 -0.649 1.546 2.391 -2.848 1.081 RESID 300 (S): 2.459 -0.005 2.350 0.339 -0.795 0.176 RESID 301 (T): 5.028 0.105 0.696 -1.033 0.379 0.042 RESID 302 (G): 0.971 ----- -2.281 -0.545 ----- 0.956 RESID 303 (S): -8.585 1.403 -1.492 -4.355 2.034 -0.700 RESID 304 (G): -2.159 ----- -0.342 0.500 ----- 1.521 RESID 305 (T): -2.533 0.272 -0.130 -1.902 1.153 0.467 RESID 306 (V): -4.656 0.026 -0.849 -0.287 1.754 -0.970 RESID 307 (S): -2.921 0.331 0.073 -2.301 1.876 0.055 RESID 308 (F): -3.339 0.605 -1.517 -1.036 1.438 0.962 RESID 309 (Y): -2.214 0.135 0.045 0.914 0.156 0.001 RESID 310 (D): 4.755 0.146 0.351 -0.697 2.346 0.636 RESID 311 (I): 4.703 0.213 -0.170 -2.480 -0.153 0.032 RESID 312 (K): 4.145 0.094 0.911 0.368 0.113 0.469 RESID 313 (D): 1.087 -0.500 -1.396 0.576 -1.514 -0.316 RESID 314 (L): -1.747 0.270 0.313 0.441 -0.890 -1.597 RESID 315 (H): 0.718 0.023 0.112 -0.100 -0.421 -0.320 RESID 316 (R): 0.495 -0.069 -0.276 0.366 -0.095 -0.344 RESID 317 (A): -0.852 0.270 0.418 0.205 0.289 -0.343 RESID 318 (I): -1.092 -0.273 -0.291 1.260 1.296 -0.832 RESID 319 (E): 1.104 -0.254 1.452 1.508 0.278 -0.306 RESID 320 (K): -3.082 -0.222 -0.036 0.140 0.084 0.459 RESID 321 (Y): -4.177 0.128 1.695 0.222 -0.207 -0.420 RESID 322 (N): 1.080 0.140 0.707 1.361 0.184 0.638 RESID 323 (G): 3.966 ----- -0.576 0.660 ----- 0.331 RESID 324 (Y): 1.246 -0.285 0.322 1.290 0.715 -0.116 RESID 325 (S): 0.291 0.371 0.764 0.076 -0.420 -0.157 RESID 326 (I): -0.341 0.150 -0.537 -1.149 1.343 0.666 RESID 327 (E): 3.354 -0.254 0.185 -0.227 -0.329 0.374 RESID 328 (G): 1.340 ----- 0.883 0.841 ----- 0.456 RESID 329 (N): 3.867 -0.175 -2.160 -1.078 -1.204 -0.281 RESID 330 (V): 7.397 0.147 1.217 -0.684 -0.495 0.236 RESID 331 (L): 0.907 0.192 0.177 0.514 0.662 0.775 RESID 332 (D): -3.768 0.050 0.179 -1.152 1.813 -0.980 RESID 333 (V): 0.615 0.535 -1.643 -0.235 1.936 -0.494 RESID 334 (K): -4.984 -0.005 0.023 -0.562 1.191 -0.446 RESID 335 (S): -3.091 -0.388 0.585 1.743 -1.134 0.237 RESID 336 (K): 2.941 -0.115 0.778 1.683 1.918 0.439 RESID 337 (E): -2.389 -0.271 1.565 0.515 -0.325 0.428 RESID 338 (S): 2.759 -0.014 1.597 0.643 -0.148 0.049 RESID 339 (V): -0.327 -0.003 -0.310 0.469 0.143 -0.254 RESID 340 (H): 4.175 0.390 ----- -1.457 2.441 0.624 RESID 341 (N): ----- 0.195 ----- -0.724 0.386 -0.156 RESID 342 (H): -3.045 0.277 1.240 -0.460 -0.657 0.045 RESID 343 (S): 2.636 0.225 1.052 0.442 -0.079 1.491 RESID 344 (D): -1.898 -0.077 0.869 1.130 0.177 -0.311 RESID 345 (G): 1.025 ----- 0.550 0.833 ----- 0.811 RESID 346 (D): -0.320 -0.243 1.613 0.845 -1.046 -0.094 RESID 347 (D): -0.667 -0.570 1.889 0.778 -2.400 -0.131 RESID 348 (V): -2.488 -0.444 2.152 -0.191 -1.656 -0.538 RESID 349 (D): -3.309 -0.338 1.289 0.450 -1.177 0.014 RESID 350 (I): -2.722 -0.072 ----- -0.827 0.510 -0.486 RESID 351 (P): ----- -0.336 1.518 0.410 -0.791 ----- RESID 352 (M): 1.290 -0.262 2.107 0.101 -1.974 -0.079 RESID 353 (D): -1.414 -0.362 1.534 0.113 -2.099 -0.544 RESID 354 (D): 0.819 -0.017 0.760 0.140 -0.193 -0.227 RESID 355 (S): -0.073 0.197 ----- -0.324 -0.891 -0.236 RESID 356 (P): ----- 0.051 0.967 -0.189 0.175 ----- RESID 357 (V): 2.696 0.472 0.727 -1.486 2.482 0.543 DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 91 Average Difference: -0.262 +/- 3.532 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 104 Average Difference: -0.037 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 91 Average Difference: -0.250 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 97 Average Difference: -0.022 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 89 Average Difference: 0.120 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 92 Average Difference: -0.059 +/- 0.579 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 172.262 1.006 RESID 261 (S): CA 58.056 58.056 58.558 -0.502 RESID 261 (S): CB 64.198 64.198 64.577 -0.379 RESID 262 (E): N 122.466 122.466 122.568 -0.102 RESID 262 (E): HA 5.306 5.306 4.993 0.313 RESID 262 (E): C 176.146 176.146 173.823 2.323 RESID 262 (E): CA 55.340 55.340 55.742 -0.402 RESID 262 (E): CB 33.413 33.413 33.124 0.289 RESID 262 (E): H 8.517 8.517 8.168 0.349 RESID 263 (V): N 116.297 116.297 114.492 1.805 RESID 263 (V): HA 4.961 4.961 4.888 0.073 RESID 263 (V): C 174.278 174.278 174.011 0.267 RESID 263 (V): CA 59.126 59.126 60.153 -1.027 RESID 263 (V): CB 33.779 33.779 35.289 -1.510 RESID 263 (V): H 9.133 9.133 9.143 -0.010 RESID 264 (I): N 121.990 121.990 123.910 -1.920 RESID 264 (I): HA 4.815 4.815 4.607 0.208 RESID 264 (I): C 174.622 174.622 175.456 -0.834 RESID 264 (I): CA 58.793 58.793 60.466 -1.673 RESID 264 (I): CB 40.049 40.049 39.042 1.007 RESID 264 (I): H 9.118 9.118 8.989 0.129 RESID 265 (V): N 128.300 128.300 121.703 6.597 RESID 265 (V): HA 5.080 5.080 4.759 0.321 RESID 265 (V): C 173.923 173.923 174.766 -0.843 RESID 265 (V): CA 60.044 60.044 60.902 -0.858 RESID 265 (V): CB 33.882 33.882 34.245 -0.363 RESID 265 (V): H 8.946 8.946 9.175 -0.229 RESID 266 (K): N 124.310 124.310 127.425 -3.115 RESID 266 (K): HA 5.244 5.244 4.655 0.589 RESID 266 (K): C 175.941 175.941 175.074 0.867 RESID 266 (K): CA 54.595 54.595 55.705 -1.110 RESID 266 (K): CB 36.287 36.287 33.170 3.117 RESID 266 (K): H 9.313 9.313 8.326 0.987 RESID 267 (N): N 114.896 114.896 116.871 -1.975 RESID 267 (N): HA 4.374 4.374 4.683 -0.309 RESID 267 (N): C 176.057 176.057 174.289 1.768 RESID 267 (N): CA 53.649 53.649 53.294 0.355 RESID 267 (N): CB 37.770 37.770 39.630 -1.860 RESID 267 (N): H 8.292 8.292 8.147 0.145 RESID 268 (L): N 118.978 118.978 122.683 -3.705 RESID 268 (L): HA 4.108 4.108 4.572 -0.464 RESID 268 (L): CA 53.461 53.461 53.128 0.333 RESID 268 (L): CB 42.731 42.731 42.088 0.643 RESID 268 (L): H 9.053 9.053 7.823 1.230 RESID 269 (P): HA 4.446 4.446 4.660 -0.214 RESID 269 (P): C 178.123 178.123 177.646 0.477 RESID 269 (P): CA 62.348 62.348 61.770 0.578 RESID 269 (P): CB 31.766 31.766 32.741 -0.975 RESID 270 (A): N 126.727 126.727 120.974 5.753 RESID 270 (A): HA 3.971 3.971 4.039 -0.068 RESID 270 (A): C 177.118 177.118 178.715 -1.597 RESID 270 (A): CA 54.690 54.690 54.235 0.455 RESID 270 (A): CB 18.042 18.042 18.138 -0.096 RESID 270 (A): H 8.991 8.991 8.552 0.439 RESID 271 (S): N 108.301 108.301 112.608 -4.307 RESID 271 (S): HA 4.171 4.171 4.221 -0.050 RESID 271 (S): C 175.441 175.441 174.697 0.744 RESID 271 (S): CA 58.570 58.570 59.665 -1.095 RESID 271 (S): CB 62.829 62.829 63.214 -0.385 RESID 271 (S): H 7.685 7.685 7.820 -0.135 RESID 272 (V): N 123.305 123.305 120.919 2.386 RESID 272 (V): HA 3.777 3.777 4.084 -0.307 RESID 272 (V): C 174.279 174.279 173.996 0.283 RESID 272 (V): CA 63.763 63.763 61.295 2.468 RESID 272 (V): CB 31.343 31.343 33.340 -1.997 RESID 272 (V): H 7.331 7.331 7.646 -0.315 RESID 273 (N): N 126.197 126.197 123.583 2.614 RESID 273 (N): HA 4.975 4.975 4.997 -0.022 RESID 273 (N): C 176.019 176.019 175.698 0.321 RESID 273 (N): CA 50.787 50.787 52.169 -1.383 RESID 273 (N): CB 39.270 39.270 42.024 -2.754 RESID 273 (N): H 7.378 7.378 8.326 -0.948 RESID 274 (W): N 118.287 118.287 123.366 -5.079 RESID 274 (W): HA 3.981 3.981 4.195 -0.214 RESID 274 (W): C 176.644 176.644 176.780 -0.136 RESID 274 (W): CA 61.017 61.017 61.513 -0.496 RESID 274 (W): CB 27.390 27.390 29.020 -1.630 RESID 274 (W): H 8.812 8.812 8.946 -0.134 RESID 275 (Q): N 122.205 122.205 117.678 4.527 RESID 275 (Q): HA 3.179 3.179 3.069 0.110 RESID 275 (Q): C 177.836 177.836 178.039 -0.203 RESID 275 (Q): CA 59.238 59.238 58.100 1.138 RESID 275 (Q): CB 27.180 27.180 27.671 -0.490 RESID 275 (Q): H 6.826 6.826 8.084 -1.258 RESID 276 (A): N 122.157 122.157 122.594 -0.437 RESID 276 (A): HA 4.154 4.154 3.959 0.195 RESID 276 (A): C 179.907 179.907 179.112 0.795 RESID 276 (A): CA 54.336 54.336 54.582 -0.246 RESID 276 (A): CB 18.551 18.551 18.380 0.171 RESID 276 (A): H 7.716 7.716 7.521 0.195 RESID 277 (L): N 119.644 119.644 119.565 0.079 RESID 277 (L): HA 3.930 3.930 3.932 -0.002 RESID 277 (L): C 178.144 178.144 178.349 -0.205 RESID 277 (L): CA 57.713 57.713 57.750 -0.037 RESID 277 (L): CB 41.636 41.636 41.932 -0.296 RESID 277 (L): H 8.380 8.380 8.177 0.203 RESID 278 (K): N 118.856 118.856 118.943 -0.087 RESID 278 (K): HA 3.649 3.649 3.905 -0.256 RESID 278 (K): C 177.396 177.396 178.214 -0.818 RESID 278 (K): CA 60.681 60.681 59.799 0.882 RESID 278 (K): CB 32.020 32.020 31.935 0.085 RESID 278 (K): H 8.093 8.093 7.781 0.312 RESID 279 (D): N 117.543 117.543 118.772 -1.229 RESID 279 (D): HA 4.394 4.394 4.395 -0.001 RESID 279 (D): C 178.768 178.768 178.530 0.238 RESID 279 (D): CA 57.440 57.440 57.000 0.440 RESID 279 (D): CB 40.328 40.328 40.522 -0.194 RESID 279 (D): H 7.878 7.878 7.396 0.482 RESID 280 (I): N 119.942 119.942 119.282 0.660 RESID 280 (I): HA 3.713 3.713 3.447 0.266 RESID 280 (I): C 178.626 178.626 176.711 1.915 RESID 280 (I): CA 64.997 64.997 64.030 0.967 RESID 280 (I): CB 38.933 38.933 37.512 1.421 RESID 280 (I): H 8.019 8.019 7.395 0.624 RESID 281 (F): N 117.034 117.034 114.556 2.478 RESID 281 (F): HA 4.046 4.046 4.658 -0.612 RESID 281 (F): C 177.395 177.395 176.924 0.471 RESID 281 (F): CA 61.843 61.843 58.646 3.197 RESID 281 (F): CB 39.057 39.057 39.728 -0.672 RESID 281 (F): H 7.797 7.797 7.614 0.183 RESID 282 (K): N 120.974 120.974 122.018 -1.044 RESID 282 (K): HA 5.024 5.024 4.585 0.439 RESID 282 (K): CA 57.912 57.912 58.230 -0.318 RESID 282 (K): CB 31.334 31.334 31.884 -0.550 RESID 282 (K): H 8.570 8.570 8.437 0.133 RESID 283 (E): HA 4.251 4.251 4.107 0.144 RESID 283 (E): C 177.719 177.719 177.845 -0.126 RESID 283 (E): CA 58.107 58.107 58.514 -0.407 RESID 283 (E): CB 29.676 29.676 28.703 0.973 RESID 284 (C): N 115.390 115.390 116.463 -1.073 RESID 284 (C): HA 4.380 4.380 4.304 0.075 RESID 284 (C): C 172.561 172.561 176.156 -3.595 RESID 284 (C): CA 59.478 59.478 59.846 -0.368 RESID 284 (C): CB 28.969 28.969 27.730 1.239 RESID 284 (C): H 8.256 8.256 7.785 0.471 RESID 285 (G): N 104.599 104.599 108.695 -4.096 RESID 285 (G): C 171.719 171.719 173.442 -1.723 RESID 285 (G): CA 44.256 44.256 45.456 -1.200 RESID 285 (G): H 7.442 7.442 8.243 -0.801 RESID 286 (N): N 115.645 115.645 117.405 -1.760 RESID 286 (N): HA 4.846 4.846 5.183 -0.337 RESID 286 (N): C 175.699 175.699 173.401 2.298 RESID 286 (N): CA 53.958 53.958 52.239 1.719 RESID 286 (N): CB 38.340 38.340 41.006 -2.666 RESID 286 (N): H 8.269 8.269 7.990 0.279 RESID 287 (V): N 127.952 127.952 118.600 9.352 RESID 287 (V): HA 3.695 3.695 4.602 -0.907 RESID 287 (V): C 175.170 175.170 175.053 0.117 RESID 287 (V): CA 62.414 62.414 61.330 1.085 RESID 287 (V): CB 33.631 33.631 34.737 -1.106 RESID 287 (V): H 8.543 8.543 8.483 0.060 RESID 288 (A): N 131.483 131.483 130.959 0.524 RESID 288 (A): HA 3.997 3.997 4.170 -0.173 RESID 288 (A): C 177.456 177.456 176.816 0.640 RESID 288 (A): CA 53.564 53.564 53.396 0.168 RESID 288 (A): CB 18.061 18.061 18.923 -0.862 RESID 288 (A): H 8.655 8.655 8.209 0.446 RESID 289 (H): N 114.051 114.051 114.928 -0.877 RESID 289 (H): HA 4.488 4.488 4.633 -0.145 RESID 289 (H): C 171.348 171.348 172.542 -1.194 RESID 289 (H): CA 55.454 55.454 56.012 -0.558 RESID 289 (H): CB 32.093 32.093 31.577 0.516 RESID 289 (H): H 7.212 7.212 8.063 -0.851 RESID 290 (A): N 124.846 124.846 125.729 -0.883 RESID 290 (A): HA 5.005 5.005 4.453 0.552 RESID 290 (A): C 174.099 174.099 174.652 -0.553 RESID 290 (A): CA 51.062 51.062 51.548 -0.486 RESID 290 (A): CB 22.636 22.636 22.629 0.007 RESID 290 (A): H 7.907 7.907 7.935 -0.028 RESID 291 (D): N 118.737 118.737 117.769 0.968 RESID 291 (D): HA 4.819 4.819 4.771 0.048 RESID 291 (D): C 173.359 173.359 173.803 -0.444 RESID 291 (D): CA 53.586 53.586 53.540 0.046 RESID 291 (D): CB 45.457 45.457 44.916 0.541 RESID 291 (D): H 8.679 8.679 8.705 -0.026 RESID 292 (V): N 120.248 120.248 116.094 4.154 RESID 292 (V): HA 4.343 4.343 4.555 -0.212 RESID 292 (V): C 175.184 175.184 174.060 1.124 RESID 292 (V): CA 61.907 61.907 60.738 1.169 RESID 292 (V): CB 35.015 35.015 35.333 -0.318 RESID 292 (V): H 7.817 7.817 8.182 -0.365 RESID 293 (E): N 129.140 129.140 123.724 5.416 RESID 293 (E): HA 4.172 4.172 4.702 -0.530 RESID 293 (E): C 174.799 174.799 175.443 -0.644 RESID 293 (E): CA 57.115 57.115 55.617 1.498 RESID 293 (E): CB 29.614 29.614 31.591 -1.977 RESID 293 (E): H 8.873 8.873 8.690 0.183 RESID 294 (L): N 126.161 126.161 127.270 -1.109 RESID 294 (L): HA 5.005 5.005 4.705 0.300 RESID 294 (L): C 177.922 177.922 176.947 0.975 RESID 294 (L): CA 52.857 52.857 53.487 -0.631 RESID 294 (L): CB 44.511 44.511 43.158 1.353 RESID 294 (L): H 8.577 8.577 8.613 -0.036 RESID 295 (D): N 121.816 121.816 121.102 0.714 RESID 295 (D): HA 4.617 4.617 4.699 -0.082 RESID 295 (D): C 178.594 178.594 177.760 0.834 RESID 295 (D): CA 52.092 52.092 54.282 -2.191 RESID 295 (D): CB 40.970 40.970 43.603 -2.633 RESID 295 (D): H 8.946 8.946 8.254 0.692 RESID 296 (G): N 105.753 105.753 111.935 -6.182 RESID 296 (G): C 174.888 174.888 175.340 -0.452 RESID 296 (G): CA 46.632 46.632 46.433 0.199 RESID 296 (G): H 8.620 8.620 8.788 -0.168 RESID 297 (D): N 119.386 119.386 121.115 -1.729 RESID 297 (D): HA 4.892 4.892 4.614 0.278 RESID 297 (D): C 176.510 176.510 176.984 -0.474 RESID 297 (D): CA 53.998 53.998 54.298 -0.300 RESID 297 (D): CB 41.832 41.832 40.988 0.844 RESID 297 (D): H 8.382 8.382 8.287 0.095 RESID 298 (G): N 108.803 108.803 109.090 -0.287 RESID 298 (G): C 173.448 173.448 173.954 -0.506 RESID 298 (G): CA 45.954 45.954 45.403 0.551 RESID 298 (G): H 8.296 8.296 7.952 0.344 RESID 299 (V): N 123.791 123.791 113.161 10.630 RESID 299 (V): HA 4.010 4.010 4.575 -0.565 RESID 299 (V): C 175.904 175.904 174.988 0.916 RESID 299 (V): CA 61.718 61.718 59.371 2.347 RESID 299 (V): CB 32.150 32.150 35.092 -2.942 RESID 299 (V): H 8.371 8.371 7.447 0.924 RESID 300 (S): N 119.975 119.975 119.052 0.923 RESID 300 (S): HA 4.707 4.707 4.668 0.039 RESID 300 (S): C 177.741 177.741 174.823 2.918 RESID 300 (S): CA 58.471 58.471 59.019 -0.548 RESID 300 (S): CB 63.660 63.660 64.050 -0.390 RESID 300 (S): H 8.660 8.660 8.623 0.037 RESID 301 (T): N 117.522 117.522 113.156 4.366 RESID 301 (T): HA 4.457 4.457 4.381 0.076 RESID 301 (T): C 176.867 176.867 176.280 0.587 RESID 301 (T): CA 62.090 62.090 62.544 -0.454 RESID 301 (T): CB 70.195 70.195 69.356 0.839 RESID 301 (T): H 8.780 8.780 8.582 0.198 RESID 302 (G): N 111.817 111.817 111.075 0.742 RESID 302 (G): C 172.472 172.472 174.548 -2.076 RESID 302 (G): CA 45.221 45.221 45.282 -0.061 RESID 302 (G): H 9.374 9.374 8.555 0.819 RESID 303 (S): N 113.609 113.609 119.951 -6.342 RESID 303 (S): HA 5.783 5.783 4.351 1.432 RESID 303 (S): C 172.913 172.913 174.453 -1.540 RESID 303 (S): CA 56.175 56.175 58.965 -2.790 RESID 303 (S): CB 65.255 65.255 63.774 1.481 RESID 303 (S): H 7.446 7.446 7.887 -0.441 RESID 304 (G): N 110.511 110.511 109.592 0.919 RESID 304 (G): C 172.114 172.114 172.124 -0.010 RESID 304 (G): CA 45.456 45.456 45.487 -0.031 RESID 304 (G): H 9.372 9.372 8.690 0.682 RESID 305 (T): N 114.043 114.043 113.709 0.334 RESID 305 (T): HA 5.370 5.370 5.106 0.264 RESID 305 (T): C 173.358 173.358 173.910 -0.552 RESID 305 (T): CA 60.382 60.382 60.508 -0.126 RESID 305 (T): CB 72.058 72.058 70.562 1.496 RESID 305 (T): H 8.749 8.749 8.635 0.114 RESID 306 (V): N 121.878 121.878 122.372 -0.494 RESID 306 (V): HA 4.334 4.334 4.551 -0.217 RESID 306 (V): C 173.782 173.782 174.362 -0.580 RESID 306 (V): CA 60.893 60.893 59.977 0.916 RESID 306 (V): CB 34.654 34.654 32.953 1.701 RESID 306 (V): H 8.296 8.296 8.946 -0.650 RESID 307 (S): N 119.963 119.963 121.833 -1.870 RESID 307 (S): HA 5.085 5.085 4.844 0.241 RESID 307 (S): C 173.704 173.704 173.756 -0.052 RESID 307 (S): CA 55.881 55.881 58.530 -2.649 RESID 307 (S): CB 64.821 64.821 64.443 0.378 RESID 307 (S): H 8.612 8.612 8.489 0.123 RESID 308 (F): N 122.794 122.794 122.108 0.686 RESID 308 (F): HA 4.849 4.849 4.430 0.419 RESID 308 (F): C 175.685 175.685 176.301 -0.616 RESID 308 (F): CA 57.582 57.582 57.209 0.373 RESID 308 (F): CB 42.226 42.226 41.748 0.478 RESID 308 (F): H 8.774 8.774 8.681 0.093 RESID 309 (Y): N 118.692 118.692 120.875 -2.183 RESID 309 (Y): HA 4.360 4.360 4.280 0.080 RESID 309 (Y): C 175.916 175.916 175.619 0.297 RESID 309 (Y): CA 61.346 61.346 60.190 1.156 RESID 309 (Y): CB 38.808 38.808 38.769 0.039 RESID 309 (Y): H 8.017 8.017 8.000 0.017 RESID 310 (D): N 119.062 119.062 114.343 4.719 RESID 310 (D): HA 5.041 5.041 4.876 0.165 RESID 310 (D): C 176.836 176.836 176.431 0.405 RESID 310 (D): CA 52.683 52.683 53.523 -0.840 RESID 310 (D): CB 44.104 44.104 42.747 1.357 RESID 310 (D): H 8.624 8.624 7.908 0.716 RESID 311 (I): N 127.591 127.591 121.252 6.339 RESID 311 (I): HA 4.000 4.000 3.712 0.288 RESID 311 (I): C 176.573 176.573 177.478 -0.905 RESID 311 (I): CA 62.739 62.739 65.480 -2.741 RESID 311 (I): CB 38.342 38.342 37.652 0.690 RESID 311 (I): H 8.715 8.715 8.450 0.265 RESID 312 (K): N 122.127 122.127 118.354 3.773 RESID 312 (K): HA 4.099 4.099 3.934 0.165 RESID 312 (K): C 179.385 179.385 178.519 0.866 RESID 312 (K): CA 59.436 59.436 59.409 0.027 RESID 312 (K): CB 31.522 31.522 31.481 0.041 RESID 312 (K): H 8.771 8.771 8.371 0.400 RESID 313 (D): N 120.462 120.462 119.756 0.706 RESID 313 (D): HA 4.318 4.318 4.869 -0.551 RESID 313 (D): C 176.665 176.665 178.124 -1.459 RESID 313 (D): CA 56.269 56.269 55.507 0.762 RESID 313 (D): CB 40.393 40.393 41.990 -1.597 RESID 313 (D): H 7.497 7.497 7.999 -0.502 RESID 314 (L): N 120.966 120.966 123.118 -2.152 RESID 314 (L): HA 3.323 3.323 2.698 0.625 RESID 314 (L): C 178.254 178.254 177.775 0.479 RESID 314 (L): CA 58.940 58.940 58.399 0.541 RESID 314 (L): CB 40.961 40.961 41.808 -0.847 RESID 314 (L): H 6.796 6.796 8.472 -1.676 RESID 315 (H): N 116.437 116.437 114.999 1.438 RESID 315 (H): HA 4.218 4.218 4.221 -0.003 RESID 315 (H): C 178.165 178.165 177.827 0.338 RESID 315 (H): CA 59.444 59.444 59.660 -0.216 RESID 315 (H): CB 29.267 29.267 29.839 -0.572 RESID 315 (H): H 7.763 7.763 8.044 -0.281 RESID 316 (R): N 119.648 119.648 119.349 0.299 RESID 316 (R): HA 4.077 4.077 4.088 -0.011 RESID 316 (R): C 178.106 178.106 178.156 -0.050 RESID 316 (R): CA 59.167 59.167 58.899 0.268 RESID 316 (R): CB 30.209 30.209 30.242 -0.033 RESID 316 (R): H 7.535 7.535 7.782 -0.247 RESID 317 (A): N 122.271 122.271 123.293 -1.022 RESID 317 (A): HA 4.664 4.664 4.095 0.569 RESID 317 (A): C 179.631 179.631 179.511 0.120 RESID 317 (A): CA 55.333 55.333 54.666 0.667 RESID 317 (A): CB 19.326 19.326 18.732 0.594 RESID 317 (A): H 8.093 8.093 8.281 -0.188 RESID 318 (I): N 117.899 117.899 118.163 -0.264 RESID 318 (I): HA 3.546 3.546 3.747 -0.201 RESID 318 (I): C 177.860 177.860 176.662 1.198 RESID 318 (I): CA 65.722 65.722 64.100 1.622 RESID 318 (I): CB 38.656 38.656 37.321 1.335 RESID 318 (I): H 7.856 7.856 8.275 -0.419 RESID 319 (E): N 117.559 117.559 117.156 0.403 RESID 319 (E): HA 3.981 3.981 4.051 -0.070 RESID 319 (E): C 178.569 178.569 178.836 -0.267 RESID 319 (E): CA 59.117 59.117 58.418 0.699 RESID 319 (E): CB 29.743 29.743 29.453 0.290 RESID 319 (E): H 7.751 7.751 8.328 -0.577 RESID 320 (K): N 115.932 115.932 120.136 -4.204 RESID 320 (K): HA 3.954 3.954 3.921 0.033 RESID 320 (K): C 178.029 178.029 177.735 0.294 RESID 320 (K): CA 58.287 58.287 58.639 -0.352 RESID 320 (K): CB 33.204 33.204 32.139 1.065 RESID 320 (K): H 8.138 8.138 7.382 0.756 RESID 321 (Y): N 111.650 111.650 113.165 -1.515 RESID 321 (Y): HA 4.641 4.641 3.915 0.726 RESID 321 (Y): C 176.952 176.952 174.237 2.715 RESID 321 (Y): CA 60.163 60.163 55.255 4.908 RESID 321 (Y): CB 39.407 39.407 36.676 2.731 RESID 321 (Y): H 8.026 8.026 7.650 0.376 RESID 322 (N): N 118.891 118.891 119.277 -0.386 RESID 322 (N): HA 4.715 4.715 4.720 -0.005 RESID 322 (N): C 176.755 176.755 176.307 0.448 RESID 322 (N): CA 56.550 56.550 52.998 3.552 RESID 322 (N): CB 38.690 38.690 38.588 0.102 RESID 322 (N): H 8.280 8.280 7.360 0.920 RESID 323 (G): N 117.951 117.951 115.171 2.780 RESID 323 (G): C 173.038 173.038 174.532 -1.494 RESID 323 (G): CA 45.729 45.729 45.875 -0.146 RESID 323 (G): H 8.985 8.985 8.975 0.010 RESID 324 (Y): N 124.372 124.372 120.294 4.078 RESID 324 (Y): HA 4.426 4.426 4.513 -0.087 RESID 324 (Y): C 174.379 174.379 173.693 0.686 RESID 324 (Y): CA 58.062 58.062 54.883 3.179 RESID 324 (Y): CB 41.386 41.386 38.534 2.852 RESID 324 (Y): H 7.914 7.914 8.142 -0.228 RESID 325 (S): N 120.876 120.876 115.375 5.501 RESID 325 (S): HA 5.384 5.384 4.785 0.599 RESID 325 (S): C 173.776 173.776 173.364 0.412 RESID 325 (S): CA 56.680 56.680 57.199 -0.519 RESID 325 (S): CB 64.167 64.167 65.585 -1.418 RESID 325 (S): H 7.632 7.632 8.200 -0.568 RESID 326 (I): N 124.535 124.535 125.744 -1.209 RESID 326 (I): HA 4.321 4.321 4.100 0.221 RESID 326 (I): C 174.606 174.606 175.099 -0.493 RESID 326 (I): CA 59.740 59.740 61.430 -1.690 RESID 326 (I): CB 40.124 40.124 38.934 1.190 RESID 326 (I): H 8.808 8.808 8.251 0.557 RESID 327 (E): N 124.750 124.750 122.772 1.978 RESID 327 (E): HA 3.776 3.776 4.038 -0.262 RESID 327 (E): C 175.857 175.857 175.126 0.731 RESID 327 (E): CA 57.053 57.053 56.660 0.393 RESID 327 (E): CB 27.724 27.724 29.345 -1.621 RESID 327 (E): H 9.208 9.208 8.667 0.541 RESID 328 (G): N 104.063 104.063 103.608 0.455 RESID 328 (G): C 173.704 173.704 172.840 0.864 RESID 328 (G): CA 45.264 45.264 45.205 0.059 RESID 328 (G): H 8.218 8.218 7.845 0.373 RESID 329 (N): N 122.740 122.740 118.675 4.065 RESID 329 (N): HA 4.741 4.741 5.005 -0.264 RESID 329 (N): C 173.952 173.952 174.679 -0.727 RESID 329 (N): CA 51.900 51.900 52.189 -0.289 RESID 329 (N): CB 38.606 38.606 40.443 -1.837 RESID 329 (N): H 8.177 8.177 8.189 -0.012 RESID 330 (V): N 122.449 122.449 116.073 6.376 RESID 330 (V): HA 4.182 4.182 4.252 -0.070 RESID 330 (V): C 176.850 176.850 175.471 1.379 RESID 330 (V): CA 62.411 62.411 63.165 -0.754 RESID 330 (V): CB 31.616 31.616 32.082 -0.466 RESID 330 (V): H 8.486 8.486 8.261 0.225 RESID 331 (L): N 128.505 128.505 128.748 -0.243 RESID 331 (L): HA 4.595 4.595 4.778 -0.183 RESID 331 (L): C 176.869 176.869 175.008 1.861 RESID 331 (L): CA 55.864 55.864 53.718 2.146 RESID 331 (L): CB 42.605 42.605 45.631 -3.026 RESID 331 (L): H 9.306 9.306 8.925 0.381 RESID 332 (D): N 123.937 123.937 127.051 -3.114 RESID 332 (D): HA 5.207 5.207 4.760 0.447 RESID 332 (D): C 175.510 175.510 175.056 0.454 RESID 332 (D): CA 52.698 52.698 54.201 -1.503 RESID 332 (D): CB 43.615 43.615 42.481 1.134 RESID 332 (D): H 8.046 8.046 8.819 -0.773 RESID 333 (V): N 125.781 125.781 121.576 4.205 RESID 333 (V): HA 5.108 5.108 4.958 0.150 RESID 333 (V): C 173.920 173.920 175.029 -1.109 RESID 333 (V): CA 61.360 61.360 61.050 0.310 RESID 333 (V): CB 34.667 34.667 35.360 -0.693 RESID 333 (V): H 8.849 8.849 8.456 0.393 RESID 334 (K): N 123.704 123.704 126.500 -2.796 RESID 334 (K): HA 4.779 4.779 4.720 0.059 RESID 334 (K): C 175.297 175.297 175.088 0.209 RESID 334 (K): CA 54.057 54.057 55.023 -0.966 RESID 334 (K): CB 37.317 37.317 36.031 1.286 RESID 334 (K): H 8.488 8.488 8.503 -0.015 RESID 335 (S): N 115.337 115.337 120.844 -5.507 RESID 335 (S): HA 4.561 4.561 4.943 -0.382 RESID 335 (S): C 175.109 175.109 175.165 -0.056 RESID 335 (S): CA 58.691 58.691 57.389 1.302 RESID 335 (S): CB 63.513 63.513 64.823 -1.310 RESID 335 (S): H 8.855 8.855 8.756 0.099 RESID 336 (K): N 126.504 126.504 122.209 4.295 RESID 336 (K): HA 4.183 4.183 4.365 -0.182 RESID 336 (K): C 176.453 176.453 176.984 -0.531 RESID 336 (K): CA 57.761 57.761 56.263 1.498 RESID 336 (K): CB 33.776 33.776 32.015 1.761 RESID 336 (K): H 8.593 8.593 8.519 0.074 RESID 337 (E): N 121.885 121.885 118.733 3.152 RESID 337 (E): HA 4.398 4.398 4.321 0.077 RESID 337 (E): C 176.505 176.505 176.506 -0.001 RESID 337 (E): CA 56.377 56.377 57.176 -0.799 RESID 337 (E): CB 30.428 30.428 30.052 0.376 RESID 337 (E): H 8.559 8.559 7.950 0.609 RESID 338 (S): N 117.544 117.544 112.508 5.036 RESID 338 (S): HA 4.468 4.468 4.162 0.306 RESID 338 (S): C 174.613 174.613 173.112 1.501 RESID 338 (S): CA 58.407 58.407 58.461 -0.054 RESID 338 (S): CB 63.833 63.833 63.433 0.400 RESID 338 (S): H 8.395 8.395 8.317 0.078 RESID 339 (V): N 121.396 121.396 117.532 3.864 RESID 339 (V): HA 4.096 4.096 4.642 -0.546 RESID 339 (V): C 175.875 175.875 174.524 1.351 RESID 339 (V): CA 62.414 62.414 62.432 -0.018 RESID 339 (V): CB 32.530 32.530 33.651 -1.121 RESID 339 (V): H 8.101 8.101 8.172 -0.071 RESID 340 (H): N 122.057 122.057 121.324 0.733 RESID 340 (H): HA 4.697 4.697 4.822 -0.125 RESID 340 (H): CA 55.454 55.454 56.180 -0.726 RESID 340 (H): CB 29.823 29.823 31.148 -1.325 RESID 340 (H): H 8.418 8.418 8.713 -0.295 RESID 341 (N): HA 4.690 4.690 4.731 -0.041 RESID 341 (N): CA 53.004 53.004 53.493 -0.489 RESID 341 (N): CB 38.889 38.889 38.663 0.226 RESID 341 (N): H 8.230 8.230 8.385 -0.155 RESID 342 (H): N 114.997 114.997 119.838 -4.841 RESID 342 (H): HA 4.689 4.689 4.822 -0.133 RESID 342 (H): C 174.685 174.685 175.119 -0.434 RESID 342 (H): CA 56.000 56.000 56.171 -0.171 RESID 342 (H): CB 29.497 29.497 30.846 -1.349 RESID 342 (H): H 7.931 7.931 8.871 -0.940 RESID 343 (S): N 117.719 117.719 115.058 2.661 RESID 343 (S): HA 4.713 4.713 4.375 0.338 RESID 343 (S): C 174.201 174.201 172.956 1.245 RESID 343 (S): CA 58.170 58.170 57.586 0.584 RESID 343 (S): CB 64.034 64.034 63.838 0.196 RESID 343 (S): H 8.453 8.453 7.149 1.304 RESID 344 (D): N 122.534 122.534 123.098 -0.564 RESID 344 (D): HA 4.620 4.620 4.775 -0.155 RESID 344 (D): C 176.646 176.646 176.410 0.236 RESID 344 (D): CA 54.865 54.865 53.870 0.996 RESID 344 (D): CB 41.186 41.186 41.120 0.067 RESID 344 (D): H 8.493 8.493 8.535 -0.042 RESID 345 (G): N 108.984 108.984 107.511 1.473 RESID 345 (G): C 174.009 174.009 173.061 0.948 RESID 345 (G): CA 45.311 45.311 44.591 0.720 RESID 345 (G): H 8.333 8.333 7.339 0.994 RESID 346 (D): N 120.258 120.258 118.730 1.528 RESID 346 (D): HA 4.625 4.625 4.603 0.022 RESID 346 (D): C 176.036 176.036 175.854 0.182 RESID 346 (D): CA 54.404 54.404 54.442 -0.038 RESID 346 (D): CB 41.245 41.245 41.609 -0.364 RESID 346 (D): H 8.184 8.184 8.261 -0.077 RESID 347 (D): N 120.309 120.309 118.910 1.399 RESID 347 (D): HA 4.620 4.620 4.785 -0.165 RESID 347 (D): C 176.037 176.037 174.125 1.912 RESID 347 (D): CA 54.339 54.339 53.516 0.823 RESID 347 (D): CB 40.920 40.920 42.766 -1.846 RESID 347 (D): H 8.366 8.366 7.947 0.419 RESID 348 (V): N 119.000 119.000 118.033 0.967 RESID 348 (V): HA 4.131 4.131 4.538 -0.407 RESID 348 (V): C 175.657 175.657 174.749 0.908 RESID 348 (V): CA 62.011 62.011 62.059 -0.048 RESID 348 (V): CB 32.924 32.924 34.826 -1.902 RESID 348 (V): H 7.953 7.953 8.089 -0.136 RESID 349 (D): N 123.953 123.953 124.718 -0.765 RESID 349 (D): HA 4.627 4.627 4.601 0.026 RESID 349 (D): C 175.592 175.592 175.256 0.336 RESID 349 (D): CA 54.263 54.263 56.228 -1.965 RESID 349 (D): CB 41.188 41.188 41.039 0.149 RESID 349 (D): H 8.389 8.389 8.893 -0.504 RESID 350 (I): N 122.861 122.861 120.949 1.912 RESID 350 (I): HA 4.444 4.444 4.393 0.051 RESID 350 (I): CA 58.382 58.382 58.232 0.150 RESID 350 (I): CB 38.699 38.699 40.816 -2.117 RESID 350 (I): H 8.039 8.039 7.499 0.540 RESID 351 (P): HA 4.410 4.410 4.513 -0.103 RESID 351 (P): C 176.898 176.898 175.845 1.053 RESID 351 (P): CA 63.021 63.021 63.125 -0.104 RESID 351 (P): CB 32.127 32.127 32.286 -0.159 RESID 352 (M): N 121.346 121.346 123.419 -2.073 RESID 352 (M): HA 4.477 4.477 4.573 -0.096 RESID 352 (M): C 176.030 176.030 174.089 1.941 RESID 352 (M): CA 55.216 55.216 55.060 0.155 RESID 352 (M): CB 33.310 33.310 35.113 -1.803 RESID 352 (M): H 8.498 8.498 8.103 0.395 RESID 353 (D): N 121.843 121.843 123.295 -1.452 RESID 353 (D): HA 4.620 4.620 4.833 -0.213 RESID 353 (D): C 175.777 175.777 174.294 1.483 RESID 353 (D): CA 54.312 54.312 54.427 -0.115 RESID 353 (D): CB 41.331 41.331 42.453 -1.122 RESID 353 (D): H 8.370 8.370 8.208 0.162 RESID 354 (D): N 121.165 121.165 120.720 0.445 RESID 354 (D): HA 4.629 4.629 4.783 -0.154 RESID 354 (D): C 176.066 176.066 175.385 0.681 RESID 354 (D): CA 53.996 53.996 54.252 -0.256 RESID 354 (D): CB 41.084 41.084 41.248 -0.164 RESID 354 (D): H 8.337 8.337 8.709 -0.372 RESID 355 (S): N 117.366 117.366 115.973 1.393 RESID 355 (S): HA 4.696 4.696 4.907 -0.211 RESID 355 (S): CA 56.639 56.639 57.007 -0.368 RESID 355 (S): CB 63.179 63.179 63.785 -0.606 RESID 355 (S): H 8.238 8.238 8.190 0.048 RESID 356 (P): HA 4.484 4.484 4.751 -0.267 RESID 356 (P): C 176.944 176.944 175.485 1.459 RESID 356 (P): CA 63.156 63.156 62.953 0.203 RESID 356 (P): CB 32.041 32.041 32.849 -0.808 RESID 357 (V): N 120.070 120.070 121.154 -1.084 RESID 357 (V): HA 4.129 4.129 4.276 -0.147 RESID 357 (V): C 175.274 175.274 175.019 0.255 RESID 357 (V): CA 62.292 62.292 61.629 0.663 RESID 357 (V): CB 32.704 32.704 34.086 -1.381 RESID 357 (V): H 8.255 8.255 8.602 -0.347 N HA C CA CB H RESID 262 (E): -0.102 0.313 2.323 -0.402 0.289 0.349 RESID 263 (V): 1.805 0.073 0.267 -1.027 -1.510 -0.010 RESID 264 (I): -1.920 0.208 -0.834 -1.673 1.007 0.129 RESID 265 (V): 6.597 0.321 -0.843 -0.858 -0.363 -0.229 RESID 266 (K): -3.115 0.589 0.867 -1.110 3.117 0.987 RESID 267 (N): -1.975 -0.309 1.768 0.355 -1.860 0.145 RESID 268 (L): -3.705 -0.464 ----- 0.333 0.643 1.230 RESID 269 (P): ----- -0.214 0.477 0.578 -0.975 ----- RESID 270 (A): 5.753 -0.068 -1.597 0.455 -0.096 0.439 RESID 271 (S): -4.307 -0.050 0.744 -1.095 -0.385 -0.135 RESID 272 (V): 2.386 -0.307 0.283 2.468 -1.997 -0.315 RESID 273 (N): 2.614 -0.022 0.321 -1.383 -2.754 -0.948 RESID 274 (W): -5.079 -0.214 -0.136 -0.496 -1.630 -0.134 RESID 275 (Q): 4.527 0.110 -0.203 1.138 -0.490 -1.258 RESID 276 (A): -0.437 0.195 0.795 -0.246 0.171 0.195 RESID 277 (L): 0.079 -0.002 -0.205 -0.037 -0.296 0.203 RESID 278 (K): -0.087 -0.256 -0.818 0.882 0.085 0.312 RESID 279 (D): -1.229 -0.001 0.238 0.440 -0.194 0.482 RESID 280 (I): 0.660 0.266 1.915 0.967 1.421 0.624 RESID 281 (F): 2.478 -0.612 0.471 3.197 -0.672 0.183 RESID 282 (K): -1.044 0.439 ----- -0.318 -0.550 0.133 RESID 283 (E): ----- 0.144 -0.126 -0.407 0.973 ----- RESID 284 (C): -1.073 0.075 -3.595 -0.368 1.239 0.471 RESID 285 (G): -4.096 ----- -1.723 -1.200 ----- -0.801 RESID 286 (N): -1.760 -0.337 2.298 1.719 -2.666 0.279 RESID 287 (V): 9.352 -0.907 0.117 1.085 -1.106 0.060 RESID 288 (A): 0.524 -0.173 0.640 0.168 -0.862 0.446 RESID 289 (H): -0.877 -0.145 -1.194 -0.558 0.516 -0.851 RESID 290 (A): -0.883 0.552 -0.553 -0.486 0.007 -0.028 RESID 291 (D): 0.968 0.048 -0.444 0.046 0.541 -0.026 RESID 292 (V): 4.154 -0.212 1.124 1.169 -0.318 -0.365 RESID 293 (E): 5.416 -0.530 -0.644 1.498 -1.977 0.183 RESID 294 (L): -1.109 0.300 0.975 -0.631 1.353 -0.036 RESID 295 (D): 0.714 -0.082 0.834 -2.191 -2.633 0.692 RESID 296 (G): -6.182 ----- -0.452 0.199 ----- -0.168 RESID 297 (D): -1.729 0.278 -0.474 -0.300 0.844 0.095 RESID 298 (G): -0.287 ----- -0.506 0.551 ----- 0.344 RESID 299 (V): 10.630 -0.565 0.916 2.347 -2.942 0.924 RESID 300 (S): 0.923 0.039 2.918 -0.548 -0.390 0.037 RESID 301 (T): 4.366 0.076 0.587 -0.454 0.839 0.198 RESID 302 (G): 0.742 ----- -2.076 -0.061 ----- 0.819 RESID 303 (S): -6.342 1.432 -1.540 -2.790 1.481 -0.441 RESID 304 (G): 0.919 ----- -0.010 -0.031 ----- 0.682 RESID 305 (T): 0.334 0.264 -0.552 -0.126 1.496 0.114 RESID 306 (V): -0.494 -0.217 -0.580 0.916 1.701 -0.650 RESID 307 (S): -1.870 0.241 -0.052 -2.649 0.378 0.123 RESID 308 (F): 0.686 0.419 -0.616 0.373 0.478 0.093 RESID 309 (Y): -2.183 0.080 0.297 1.156 0.039 0.017 RESID 310 (D): 4.719 0.165 0.405 -0.840 1.357 0.716 RESID 311 (I): 6.339 0.288 -0.905 -2.741 0.690 0.265 RESID 312 (K): 3.773 0.165 0.866 0.027 0.041 0.400 RESID 313 (D): 0.706 -0.551 -1.459 0.762 -1.597 -0.502 RESID 314 (L): -2.152 0.625 0.479 0.541 -0.847 -1.676 RESID 315 (H): 1.438 -0.003 0.338 -0.216 -0.572 -0.281 RESID 316 (R): 0.299 -0.011 -0.050 0.268 -0.033 -0.247 RESID 317 (A): -1.022 0.569 0.120 0.667 0.594 -0.188 RESID 318 (I): -0.264 -0.201 1.198 1.622 1.335 -0.419 RESID 319 (E): 0.403 -0.070 -0.267 0.699 0.290 -0.577 RESID 320 (K): -4.204 0.033 0.294 -0.352 1.065 0.756 RESID 321 (Y): -1.515 0.726 2.715 4.908 2.731 0.376 RESID 322 (N): -0.386 -0.005 0.448 3.552 0.102 0.920 RESID 323 (G): 2.780 ----- -1.494 -0.146 ----- 0.010 RESID 324 (Y): 4.078 -0.087 0.686 3.179 2.852 -0.228 RESID 325 (S): 5.501 0.599 0.412 -0.519 -1.418 -0.568 RESID 326 (I): -1.209 0.221 -0.493 -1.690 1.190 0.557 RESID 327 (E): 1.978 -0.262 0.731 0.393 -1.621 0.541 RESID 328 (G): 0.455 ----- 0.864 0.059 ----- 0.373 RESID 329 (N): 4.065 -0.264 -0.727 -0.289 -1.837 -0.012 RESID 330 (V): 6.376 -0.070 1.379 -0.754 -0.466 0.225 RESID 331 (L): -0.243 -0.183 1.861 2.146 -3.026 0.381 RESID 332 (D): -3.114 0.447 0.454 -1.503 1.134 -0.773 RESID 333 (V): 4.205 0.150 -1.109 0.310 -0.693 0.393 RESID 334 (K): -2.796 0.059 0.209 -0.966 1.286 -0.015 RESID 335 (S): -5.507 -0.382 -0.056 1.302 -1.310 0.099 RESID 336 (K): 4.295 -0.182 -0.531 1.498 1.761 0.074 RESID 337 (E): 3.152 0.077 -0.001 -0.799 0.376 0.609 RESID 338 (S): 5.036 0.306 1.501 -0.054 0.400 0.078 RESID 339 (V): 3.864 -0.546 1.351 -0.018 -1.121 -0.071 RESID 340 (H): 0.733 -0.125 ----- -0.726 -1.325 -0.295 RESID 341 (N): ----- -0.041 ----- -0.489 0.226 -0.155 RESID 342 (H): -4.841 -0.133 -0.434 -0.171 -1.349 -0.940 RESID 343 (S): 2.661 0.338 1.245 0.584 0.196 1.304 RESID 344 (D): -0.564 -0.155 0.236 0.996 0.067 -0.042 RESID 345 (G): 1.473 ----- 0.948 0.720 ----- 0.994 RESID 346 (D): 1.528 0.022 0.182 -0.038 -0.364 -0.077 RESID 347 (D): 1.399 -0.165 1.912 0.823 -1.846 0.419 RESID 348 (V): 0.967 -0.407 0.908 -0.048 -1.902 -0.136 RESID 349 (D): -0.765 0.026 0.336 -1.965 0.149 -0.504 RESID 350 (I): 1.912 0.051 ----- 0.150 -2.117 0.540 RESID 351 (P): ----- -0.103 1.053 -0.104 -0.159 ----- RESID 352 (M): -2.073 -0.096 1.941 0.155 -1.803 0.395 RESID 353 (D): -1.452 -0.213 1.483 -0.115 -1.122 0.162 RESID 354 (D): 0.445 -0.154 0.681 -0.256 -0.164 -0.372 RESID 355 (S): 1.393 -0.211 ----- -0.368 -0.606 0.048 RESID 356 (P): ----- -0.267 1.459 0.203 -0.808 ----- RESID 357 (V): -1.084 -0.147 0.255 0.663 -1.381 -0.347 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 91 Average Difference: -0.632 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 104 Average Difference: -0.043 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 91 Average Difference: -0.262 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 97 Average Difference: -0.115 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 89 Average Difference: 0.226 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 92 Average Difference: -0.074 +/- 0.520 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.141 0.127 RESID 261 (S): CA 58.056 58.056 58.202 -0.146 RESID 261 (S): CB 64.198 64.198 63.627 0.571 RESID 262 (E): N 122.466 122.466 122.946 -0.480 RESID 262 (E): HA 5.306 5.306 5.401 -0.095 RESID 262 (E): C 176.146 176.146 174.451 1.695 RESID 262 (E): CA 55.340 55.340 55.263 0.077 RESID 262 (E): CB 33.413 33.413 34.869 -1.456 RESID 262 (E): H 8.517 8.517 8.422 0.095 RESID 263 (V): N 116.297 116.297 116.299 -0.002 RESID 263 (V): HA 4.961 4.961 5.012 -0.051 RESID 263 (V): C 174.278 174.278 173.715 0.563 RESID 263 (V): CA 59.126 59.126 59.781 -0.655 RESID 263 (V): CB 33.779 33.779 35.612 -1.833 RESID 263 (V): H 9.133 9.133 9.197 -0.064 RESID 264 (I): N 121.990 121.990 121.195 0.795 RESID 264 (I): HA 4.815 4.815 4.812 0.003 RESID 264 (I): C 174.622 174.622 174.877 -0.255 RESID 264 (I): CA 58.793 58.793 59.750 -0.957 RESID 264 (I): CB 40.049 40.049 40.841 -0.792 RESID 264 (I): H 9.118 9.118 8.990 0.128 RESID 265 (V): N 128.300 128.300 120.725 7.575 RESID 265 (V): HA 5.080 5.080 5.059 0.021 RESID 265 (V): C 173.923 173.923 174.976 -1.053 RESID 265 (V): CA 60.044 60.044 60.633 -0.590 RESID 265 (V): CB 33.882 33.882 34.390 -0.508 RESID 265 (V): H 8.946 8.946 9.168 -0.222 RESID 266 (K): N 124.310 124.310 126.415 -2.105 RESID 266 (K): HA 5.244 5.244 4.682 0.562 RESID 266 (K): C 175.941 175.941 175.020 0.921 RESID 266 (K): CA 54.595 54.595 55.585 -0.990 RESID 266 (K): CB 36.287 36.287 32.844 3.443 RESID 266 (K): H 9.313 9.313 8.818 0.495 RESID 267 (N): N 114.896 114.896 116.387 -1.491 RESID 267 (N): HA 4.374 4.374 4.694 -0.320 RESID 267 (N): C 176.057 176.057 174.092 1.965 RESID 267 (N): CA 53.649 53.649 53.193 0.456 RESID 267 (N): CB 37.770 37.770 39.634 -1.864 RESID 267 (N): H 8.292 8.292 8.295 -0.003 RESID 268 (L): N 118.978 118.978 124.157 -5.179 RESID 268 (L): HA 4.108 4.108 4.379 -0.271 RESID 268 (L): CA 53.461 53.461 54.536 -1.075 RESID 268 (L): CB 42.731 42.731 41.813 0.918 RESID 268 (L): H 9.053 9.053 8.130 0.923 RESID 269 (P): HA 4.446 4.446 4.588 -0.142 RESID 269 (P): C 178.123 178.123 177.040 1.083 RESID 269 (P): CA 62.348 62.348 62.081 0.267 RESID 269 (P): CB 31.766 31.766 32.865 -1.099 RESID 270 (A): N 126.727 126.727 123.149 3.578 RESID 270 (A): HA 3.971 3.971 4.211 -0.240 RESID 270 (A): C 177.118 177.118 178.263 -1.145 RESID 270 (A): CA 54.690 54.690 54.083 0.607 RESID 270 (A): CB 18.042 18.042 18.171 -0.129 RESID 270 (A): H 8.991 8.991 8.518 0.473 RESID 271 (S): N 108.301 108.301 113.160 -4.859 RESID 271 (S): HA 4.171 4.171 4.258 -0.087 RESID 271 (S): C 175.441 175.441 174.459 0.982 RESID 271 (S): CA 58.570 58.570 59.464 -0.894 RESID 271 (S): CB 62.829 62.829 63.387 -0.558 RESID 271 (S): H 7.685 7.685 7.924 -0.239 RESID 272 (V): N 123.305 123.305 121.201 2.104 RESID 272 (V): HA 3.777 3.777 4.184 -0.407 RESID 272 (V): C 174.279 174.279 173.346 0.933 RESID 272 (V): CA 63.763 63.763 60.574 3.189 RESID 272 (V): CB 31.343 31.343 33.885 -2.542 RESID 272 (V): H 7.331 7.331 7.687 -0.356 RESID 273 (N): N 126.197 126.197 125.008 1.189 RESID 273 (N): HA 4.975 4.975 4.957 0.018 RESID 273 (N): C 176.019 176.019 175.310 0.709 RESID 273 (N): CA 50.787 50.787 51.173 -0.386 RESID 273 (N): CB 39.270 39.270 40.280 -1.010 RESID 273 (N): H 7.378 7.378 8.202 -0.824 RESID 274 (W): N 118.287 118.287 123.054 -4.767 RESID 274 (W): HA 3.981 3.981 4.099 -0.118 RESID 274 (W): C 176.644 176.644 176.884 -0.240 RESID 274 (W): CA 61.017 61.017 61.510 -0.493 RESID 274 (W): CB 27.390 27.390 29.250 -1.860 RESID 274 (W): H 8.812 8.812 8.923 -0.111 RESID 275 (Q): N 122.205 122.205 117.360 4.845 RESID 275 (Q): HA 3.179 3.179 3.039 0.140 RESID 275 (Q): C 177.836 177.836 178.107 -0.271 RESID 275 (Q): CA 59.238 59.238 58.146 1.092 RESID 275 (Q): CB 27.180 27.180 27.745 -0.565 RESID 275 (Q): H 6.826 6.826 8.078 -1.252 RESID 276 (A): N 122.157 122.157 122.574 -0.417 RESID 276 (A): HA 4.154 4.154 4.194 -0.040 RESID 276 (A): C 179.907 179.907 179.131 0.776 RESID 276 (A): CA 54.336 54.336 54.232 0.104 RESID 276 (A): CB 18.551 18.551 18.448 0.103 RESID 276 (A): H 7.716 7.716 7.523 0.193 RESID 277 (L): N 119.644 119.644 120.092 -0.448 RESID 277 (L): HA 3.930 3.930 3.885 0.045 RESID 277 (L): C 178.144 178.144 179.004 -0.860 RESID 277 (L): CA 57.713 57.713 57.685 0.028 RESID 277 (L): CB 41.636 41.636 41.962 -0.326 RESID 277 (L): H 8.380 8.380 8.205 0.175 RESID 278 (K): N 118.856 118.856 119.478 -0.622 RESID 278 (K): HA 3.649 3.649 4.019 -0.370 RESID 278 (K): C 177.396 177.396 178.156 -0.760 RESID 278 (K): CA 60.681 60.681 59.359 1.322 RESID 278 (K): CB 32.020 32.020 31.523 0.497 RESID 278 (K): H 8.093 8.093 7.994 0.099 RESID 279 (D): N 117.543 117.543 118.357 -0.814 RESID 279 (D): HA 4.394 4.394 4.446 -0.052 RESID 279 (D): C 178.768 178.768 178.385 0.383 RESID 279 (D): CA 57.440 57.440 56.456 0.984 RESID 279 (D): CB 40.328 40.328 40.310 0.018 RESID 279 (D): H 7.878 7.878 7.481 0.397 RESID 280 (I): N 119.942 119.942 118.238 1.704 RESID 280 (I): HA 3.713 3.713 3.387 0.326 RESID 280 (I): C 178.626 178.626 175.528 3.098 RESID 280 (I): CA 64.997 64.997 63.486 1.511 RESID 280 (I): CB 38.933 38.933 37.498 1.435 RESID 280 (I): H 8.019 8.019 7.320 0.699 RESID 281 (F): N 117.034 117.034 113.673 3.361 RESID 281 (F): HA 4.046 4.046 4.441 -0.395 RESID 281 (F): C 177.395 177.395 177.358 0.037 RESID 281 (F): CA 61.843 61.843 58.244 3.599 RESID 281 (F): CB 39.057 39.057 40.142 -1.085 RESID 281 (F): H 7.797 7.797 7.235 0.562 RESID 282 (K): N 120.974 120.974 121.931 -0.957 RESID 282 (K): HA 5.024 5.024 4.453 0.571 RESID 282 (K): CA 57.912 57.912 58.744 -0.832 RESID 282 (K): CB 31.334 31.334 32.091 -0.757 RESID 282 (K): H 8.570 8.570 8.282 0.288 RESID 283 (E): HA 4.251 4.251 4.204 0.047 RESID 283 (E): C 177.719 177.719 177.570 0.149 RESID 283 (E): CA 58.107 58.107 58.192 -0.085 RESID 283 (E): CB 29.676 29.676 29.718 -0.042 RESID 284 (C): N 115.390 115.390 117.695 -2.305 RESID 284 (C): HA 4.380 4.380 4.684 -0.304 RESID 284 (C): C 172.561 172.561 174.366 -1.805 RESID 284 (C): CA 59.478 59.478 59.295 0.183 RESID 284 (C): CB 28.969 28.969 30.423 -1.454 RESID 284 (C): H 8.256 8.256 8.198 0.058 RESID 285 (G): N 104.599 104.599 106.524 -1.925 RESID 285 (G): C 171.719 171.719 171.581 0.138 RESID 285 (G): CA 44.256 44.256 43.461 0.795 RESID 285 (G): H 7.442 7.442 7.718 -0.276 RESID 286 (N): N 115.645 115.645 119.970 -4.325 RESID 286 (N): HA 4.846 4.846 4.497 0.349 RESID 286 (N): C 175.699 175.699 175.830 -0.131 RESID 286 (N): CA 53.958 53.958 53.142 0.816 RESID 286 (N): CB 38.340 38.340 38.410 -0.070 RESID 286 (N): H 8.269 8.269 8.282 -0.013 RESID 287 (V): N 127.952 127.952 123.122 4.830 RESID 287 (V): HA 3.695 3.695 4.101 -0.406 RESID 287 (V): C 175.170 175.170 176.620 -1.450 RESID 287 (V): CA 62.414 62.414 64.188 -1.774 RESID 287 (V): CB 33.631 33.631 32.634 0.997 RESID 287 (V): H 8.543 8.543 8.491 0.052 RESID 288 (A): N 131.483 131.483 132.232 -0.749 RESID 288 (A): HA 3.997 3.997 4.387 -0.390 RESID 288 (A): C 177.456 177.456 176.394 1.062 RESID 288 (A): CA 53.564 53.564 52.212 1.352 RESID 288 (A): CB 18.061 18.061 19.555 -1.494 RESID 288 (A): H 8.655 8.655 8.469 0.186 RESID 289 (H): N 114.051 114.051 116.539 -2.488 RESID 289 (H): HA 4.488 4.488 4.868 -0.380 RESID 289 (H): C 171.348 171.348 172.803 -1.455 RESID 289 (H): CA 55.454 55.454 56.113 -0.659 RESID 289 (H): CB 32.093 32.093 32.849 -0.756 RESID 289 (H): H 7.212 7.212 7.996 -0.784 RESID 290 (A): N 124.846 124.846 124.113 0.733 RESID 290 (A): HA 5.005 5.005 4.165 0.840 RESID 290 (A): C 174.099 174.099 174.697 -0.598 RESID 290 (A): CA 51.062 51.062 51.707 -0.645 RESID 290 (A): CB 22.636 22.636 22.650 -0.014 RESID 290 (A): H 7.907 7.907 7.466 0.441 RESID 291 (D): N 118.737 118.737 117.551 1.186 RESID 291 (D): HA 4.819 4.819 4.713 0.106 RESID 291 (D): C 173.359 173.359 173.903 -0.544 RESID 291 (D): CA 53.586 53.586 53.452 0.134 RESID 291 (D): CB 45.457 45.457 44.656 0.801 RESID 291 (D): H 8.679 8.679 8.700 -0.021 RESID 292 (V): N 120.248 120.248 119.423 0.825 RESID 292 (V): HA 4.343 4.343 4.338 0.005 RESID 292 (V): C 175.184 175.184 174.087 1.097 RESID 292 (V): CA 61.907 61.907 61.686 0.221 RESID 292 (V): CB 35.015 35.015 35.438 -0.423 RESID 292 (V): H 7.817 7.817 8.319 -0.502 RESID 293 (E): N 129.140 129.140 125.403 3.737 RESID 293 (E): HA 4.172 4.172 4.694 -0.522 RESID 293 (E): C 174.799 174.799 175.799 -1.000 RESID 293 (E): CA 57.115 57.115 54.965 2.150 RESID 293 (E): CB 29.614 29.614 32.133 -2.519 RESID 293 (E): H 8.873 8.873 8.728 0.145 RESID 294 (L): N 126.161 126.161 126.327 -0.166 RESID 294 (L): HA 5.005 5.005 4.510 0.495 RESID 294 (L): C 177.922 177.922 177.019 0.903 RESID 294 (L): CA 52.857 52.857 54.114 -1.257 RESID 294 (L): CB 44.511 44.511 42.914 1.597 RESID 294 (L): H 8.577 8.577 8.607 -0.030 RESID 295 (D): N 121.816 121.816 120.557 1.259 RESID 295 (D): HA 4.617 4.617 4.548 0.069 RESID 295 (D): C 178.594 178.594 177.486 1.108 RESID 295 (D): CA 52.092 52.092 55.345 -3.253 RESID 295 (D): CB 40.970 40.970 42.271 -1.301 RESID 295 (D): H 8.946 8.946 8.637 0.309 RESID 296 (G): N 105.753 105.753 111.555 -5.802 RESID 296 (G): C 174.888 174.888 174.815 0.073 RESID 296 (G): CA 46.632 46.632 46.413 0.218 RESID 296 (G): H 8.620 8.620 8.790 -0.170 RESID 297 (D): N 119.386 119.386 120.733 -1.347 RESID 297 (D): HA 4.892 4.892 4.584 0.308 RESID 297 (D): C 176.510 176.510 176.904 -0.394 RESID 297 (D): CA 53.998 53.998 54.264 -0.266 RESID 297 (D): CB 41.832 41.832 40.929 0.903 RESID 297 (D): H 8.382 8.382 8.272 0.110 RESID 298 (G): N 108.803 108.803 107.637 1.166 RESID 298 (G): C 173.448 173.448 175.002 -1.554 RESID 298 (G): CA 45.954 45.954 45.344 0.610 RESID 298 (G): H 8.296 8.296 8.099 0.197 RESID 299 (V): N 123.791 123.791 118.593 5.198 RESID 299 (V): HA 4.010 4.010 4.186 -0.176 RESID 299 (V): C 175.904 175.904 174.858 1.046 RESID 299 (V): CA 61.718 61.718 61.522 0.196 RESID 299 (V): CB 32.150 32.150 31.663 0.488 RESID 299 (V): H 8.371 8.371 7.784 0.587 RESID 300 (S): N 119.975 119.975 113.496 6.479 RESID 300 (S): HA 4.707 4.707 4.256 0.451 RESID 300 (S): C 177.741 177.741 173.806 3.935 RESID 300 (S): CA 58.471 58.471 59.567 -1.096 RESID 300 (S): CB 63.660 63.660 62.911 0.749 RESID 300 (S): H 8.660 8.660 8.252 0.408 RESID 301 (T): N 117.522 117.522 112.608 4.914 RESID 301 (T): HA 4.457 4.457 4.531 -0.074 RESID 301 (T): C 176.867 176.867 173.818 3.049 RESID 301 (T): CA 62.090 62.090 61.718 0.373 RESID 301 (T): CB 70.195 70.195 71.993 -1.798 RESID 301 (T): H 8.780 8.780 7.972 0.808 RESID 302 (G): N 111.817 111.817 108.649 3.168 RESID 302 (G): C 172.472 172.472 174.334 -1.862 RESID 302 (G): CA 45.221 45.221 44.953 0.268 RESID 302 (G): H 9.374 9.374 8.503 0.871 RESID 303 (S): N 113.609 113.609 120.425 -6.816 RESID 303 (S): HA 5.783 5.783 4.272 1.511 RESID 303 (S): C 172.913 172.913 174.115 -1.202 RESID 303 (S): CA 56.175 56.175 60.222 -4.047 RESID 303 (S): CB 65.255 65.255 63.216 2.039 RESID 303 (S): H 7.446 7.446 7.852 -0.406 RESID 304 (G): N 110.511 110.511 111.705 -1.194 RESID 304 (G): C 172.114 172.114 172.149 -0.035 RESID 304 (G): CA 45.456 45.456 45.170 0.286 RESID 304 (G): H 9.372 9.372 8.188 1.184 RESID 305 (T): N 114.043 114.043 112.423 1.620 RESID 305 (T): HA 5.370 5.370 5.228 0.142 RESID 305 (T): C 173.358 173.358 173.714 -0.356 RESID 305 (T): CA 60.382 60.382 59.996 0.386 RESID 305 (T): CB 72.058 72.058 71.978 0.080 RESID 305 (T): H 8.749 8.749 8.597 0.152 RESID 306 (V): N 121.878 121.878 120.946 0.932 RESID 306 (V): HA 4.334 4.334 4.316 0.018 RESID 306 (V): C 173.782 173.782 173.927 -0.145 RESID 306 (V): CA 60.893 60.893 61.504 -0.611 RESID 306 (V): CB 34.654 34.654 34.588 0.066 RESID 306 (V): H 8.296 8.296 9.050 -0.754 RESID 307 (S): N 119.963 119.963 120.589 -0.626 RESID 307 (S): HA 5.085 5.085 4.774 0.311 RESID 307 (S): C 173.704 173.704 173.485 0.219 RESID 307 (S): CA 55.881 55.881 57.031 -1.150 RESID 307 (S): CB 64.821 64.821 64.013 0.808 RESID 307 (S): H 8.612 8.612 8.566 0.046 RESID 308 (F): N 122.794 122.794 127.733 -4.939 RESID 308 (F): HA 4.849 4.849 4.214 0.635 RESID 308 (F): C 175.685 175.685 176.873 -1.188 RESID 308 (F): CA 57.582 57.582 58.028 -0.446 RESID 308 (F): CB 42.226 42.226 41.400 0.826 RESID 308 (F): H 8.774 8.774 8.501 0.273 RESID 309 (Y): N 118.692 118.692 121.609 -2.917 RESID 309 (Y): HA 4.360 4.360 4.259 0.101 RESID 309 (Y): C 175.916 175.916 175.511 0.405 RESID 309 (Y): CA 61.346 61.346 60.334 1.012 RESID 309 (Y): CB 38.808 38.808 38.630 0.178 RESID 309 (Y): H 8.017 8.017 7.623 0.394 RESID 310 (D): N 119.062 119.062 113.529 5.533 RESID 310 (D): HA 5.041 5.041 4.797 0.244 RESID 310 (D): C 176.836 176.836 176.184 0.652 RESID 310 (D): CA 52.683 52.683 53.624 -0.941 RESID 310 (D): CB 44.104 44.104 42.465 1.639 RESID 310 (D): H 8.624 8.624 7.891 0.733 RESID 311 (I): N 127.591 127.591 121.300 6.291 RESID 311 (I): HA 4.000 4.000 3.818 0.182 RESID 311 (I): C 176.573 176.573 177.451 -0.878 RESID 311 (I): CA 62.739 62.739 64.342 -1.603 RESID 311 (I): CB 38.342 38.342 38.087 0.255 RESID 311 (I): H 8.715 8.715 8.853 -0.138 RESID 312 (K): N 122.127 122.127 119.164 2.963 RESID 312 (K): HA 4.099 4.099 3.958 0.141 RESID 312 (K): C 179.385 179.385 177.913 1.472 RESID 312 (K): CA 59.436 59.436 59.135 0.301 RESID 312 (K): CB 31.522 31.522 31.344 0.178 RESID 312 (K): H 8.771 8.771 8.462 0.309 RESID 313 (D): N 120.462 120.462 119.774 0.688 RESID 313 (D): HA 4.318 4.318 4.902 -0.584 RESID 313 (D): C 176.665 176.665 177.746 -1.081 RESID 313 (D): CA 56.269 56.269 55.168 1.101 RESID 313 (D): CB 40.393 40.393 42.823 -2.430 RESID 313 (D): H 7.497 7.497 7.794 -0.297 RESID 314 (L): N 120.966 120.966 122.763 -1.797 RESID 314 (L): HA 3.323 3.323 2.824 0.499 RESID 314 (L): C 178.254 178.254 178.070 0.184 RESID 314 (L): CA 58.940 58.940 58.405 0.535 RESID 314 (L): CB 40.961 40.961 41.835 -0.874 RESID 314 (L): H 6.796 6.796 8.352 -1.556 RESID 315 (H): N 116.437 116.437 115.251 1.186 RESID 315 (H): HA 4.218 4.218 4.239 -0.021 RESID 315 (H): C 178.165 178.165 178.012 0.153 RESID 315 (H): CA 59.444 59.444 59.182 0.262 RESID 315 (H): CB 29.267 29.267 29.731 -0.464 RESID 315 (H): H 7.763 7.763 8.168 -0.405 RESID 316 (R): N 119.648 119.648 119.634 0.014 RESID 316 (R): HA 4.077 4.077 4.102 -0.025 RESID 316 (R): C 178.106 178.106 178.240 -0.134 RESID 316 (R): CA 59.167 59.167 58.901 0.266 RESID 316 (R): CB 30.209 30.209 30.130 0.080 RESID 316 (R): H 7.535 7.535 7.568 -0.033 RESID 317 (A): N 122.271 122.271 123.315 -1.044 RESID 317 (A): HA 4.664 4.664 4.319 0.345 RESID 317 (A): C 179.631 179.631 179.799 -0.168 RESID 317 (A): CA 55.333 55.333 55.346 -0.013 RESID 317 (A): CB 19.326 19.326 18.930 0.396 RESID 317 (A): H 8.093 8.093 8.435 -0.342 RESID 318 (I): N 117.899 117.899 117.779 0.120 RESID 318 (I): HA 3.546 3.546 3.866 -0.320 RESID 318 (I): C 177.860 177.860 178.128 -0.268 RESID 318 (I): CA 65.722 65.722 64.291 1.431 RESID 318 (I): CB 38.656 38.656 37.004 1.652 RESID 318 (I): H 7.856 7.856 8.788 -0.932 RESID 319 (E): N 117.559 117.559 119.604 -2.045 RESID 319 (E): HA 3.981 3.981 4.103 -0.122 RESID 319 (E): C 178.569 178.569 177.791 0.778 RESID 319 (E): CA 59.117 59.117 58.359 0.757 RESID 319 (E): CB 29.743 29.743 29.642 0.101 RESID 319 (E): H 7.751 7.751 7.660 0.091 RESID 320 (K): N 115.932 115.932 118.420 -2.488 RESID 320 (K): HA 3.954 3.954 3.957 -0.003 RESID 320 (K): C 178.029 178.029 178.268 -0.239 RESID 320 (K): CA 58.287 58.287 57.882 0.405 RESID 320 (K): CB 33.204 33.204 32.248 0.956 RESID 320 (K): H 8.138 8.138 7.933 0.205 RESID 321 (Y): N 111.650 111.650 112.574 -0.924 RESID 321 (Y): HA 4.641 4.641 4.630 0.011 RESID 321 (Y): C 176.952 176.952 175.104 1.848 RESID 321 (Y): CA 60.163 60.163 57.919 2.244 RESID 321 (Y): CB 39.407 39.407 39.318 0.089 RESID 321 (Y): H 8.026 8.026 8.089 -0.063 RESID 322 (N): N 118.891 118.891 118.977 -0.086 RESID 322 (N): HA 4.715 4.715 4.582 0.133 RESID 322 (N): C 176.755 176.755 176.374 0.381 RESID 322 (N): CA 56.550 56.550 55.014 1.536 RESID 322 (N): CB 38.690 38.690 38.516 0.174 RESID 322 (N): H 8.280 8.280 7.600 0.680 RESID 323 (G): N 117.951 117.951 113.144 4.807 RESID 323 (G): C 173.038 173.038 173.859 -0.821 RESID 323 (G): CA 45.729 45.729 45.378 0.351 RESID 323 (G): H 8.985 8.985 8.784 0.201 RESID 324 (Y): N 124.372 124.372 122.582 1.790 RESID 324 (Y): HA 4.426 4.426 4.896 -0.470 RESID 324 (Y): C 174.379 174.379 174.096 0.283 RESID 324 (Y): CA 58.062 58.062 56.858 1.204 RESID 324 (Y): CB 41.386 41.386 40.735 0.651 RESID 324 (Y): H 7.914 7.914 8.042 -0.128 RESID 325 (S): N 120.876 120.876 116.868 4.008 RESID 325 (S): HA 5.384 5.384 5.066 0.318 RESID 325 (S): C 173.776 173.776 173.201 0.575 RESID 325 (S): CA 56.680 56.680 57.114 -0.434 RESID 325 (S): CB 64.167 64.167 65.474 -1.307 RESID 325 (S): H 7.632 7.632 7.518 0.114 RESID 326 (I): N 124.535 124.535 125.560 -1.025 RESID 326 (I): HA 4.321 4.321 4.162 0.159 RESID 326 (I): C 174.606 174.606 175.323 -0.717 RESID 326 (I): CA 59.740 59.740 61.563 -1.823 RESID 326 (I): CB 40.124 40.124 38.967 1.157 RESID 326 (I): H 8.808 8.808 8.551 0.257 RESID 327 (E): N 124.750 124.750 122.943 1.807 RESID 327 (E): HA 3.776 3.776 4.044 -0.268 RESID 327 (E): C 175.857 175.857 175.151 0.706 RESID 327 (E): CA 57.053 57.053 56.776 0.277 RESID 327 (E): CB 27.724 27.724 29.289 -1.565 RESID 327 (E): H 9.208 9.208 8.763 0.445 RESID 328 (G): N 104.063 104.063 103.576 0.487 RESID 328 (G): C 173.704 173.704 172.877 0.827 RESID 328 (G): CA 45.264 45.264 45.106 0.158 RESID 328 (G): H 8.218 8.218 7.852 0.366 RESID 329 (N): N 122.740 122.740 118.612 4.128 RESID 329 (N): HA 4.741 4.741 4.812 -0.071 RESID 329 (N): C 173.952 173.952 174.731 -0.779 RESID 329 (N): CA 51.900 51.900 52.076 -0.176 RESID 329 (N): CB 38.606 38.606 39.979 -1.373 RESID 329 (N): H 8.177 8.177 8.315 -0.138 RESID 330 (V): N 122.449 122.449 120.259 2.190 RESID 330 (V): HA 4.182 4.182 4.082 0.100 RESID 330 (V): C 176.850 176.850 176.617 0.233 RESID 330 (V): CA 62.411 62.411 63.483 -1.072 RESID 330 (V): CB 31.616 31.616 32.014 -0.398 RESID 330 (V): H 8.486 8.486 8.266 0.220 RESID 331 (L): N 128.505 128.505 130.012 -1.507 RESID 331 (L): HA 4.595 4.595 4.317 0.278 RESID 331 (L): C 176.869 176.869 175.963 0.906 RESID 331 (L): CA 55.864 55.864 55.332 0.532 RESID 331 (L): CB 42.605 42.605 42.651 -0.046 RESID 331 (L): H 9.306 9.306 8.959 0.347 RESID 332 (D): N 123.937 123.937 125.657 -1.720 RESID 332 (D): HA 5.207 5.207 5.373 -0.166 RESID 332 (D): C 175.510 175.510 175.278 0.232 RESID 332 (D): CA 52.698 52.698 53.804 -1.106 RESID 332 (D): CB 43.615 43.615 43.209 0.407 RESID 332 (D): H 8.046 8.046 8.607 -0.561 RESID 333 (V): N 125.781 125.781 123.760 2.021 RESID 333 (V): HA 5.108 5.108 5.071 0.037 RESID 333 (V): C 173.920 173.920 174.980 -1.060 RESID 333 (V): CA 61.360 61.360 60.654 0.706 RESID 333 (V): CB 34.667 34.667 35.142 -0.475 RESID 333 (V): H 8.849 8.849 9.408 -0.559 RESID 334 (K): N 123.704 123.704 127.295 -3.591 RESID 334 (K): HA 4.779 4.779 4.716 0.063 RESID 334 (K): C 175.297 175.297 174.515 0.782 RESID 334 (K): CA 54.057 54.057 54.992 -0.935 RESID 334 (K): CB 37.317 37.317 36.284 1.033 RESID 334 (K): H 8.488 8.488 9.044 -0.556 RESID 335 (S): N 115.337 115.337 119.874 -4.537 RESID 335 (S): HA 4.561 4.561 4.610 -0.049 RESID 335 (S): C 175.109 175.109 174.796 0.313 RESID 335 (S): CA 58.691 58.691 57.925 0.766 RESID 335 (S): CB 63.513 63.513 63.871 -0.358 RESID 335 (S): H 8.855 8.855 8.651 0.204 RESID 336 (K): N 126.504 126.504 125.022 1.482 RESID 336 (K): HA 4.183 4.183 4.235 -0.052 RESID 336 (K): C 176.453 176.453 175.882 0.571 RESID 336 (K): CA 57.761 57.761 57.119 0.642 RESID 336 (K): CB 33.776 33.776 33.157 0.619 RESID 336 (K): H 8.593 8.593 8.525 0.068 RESID 337 (E): N 121.885 121.885 119.033 2.852 RESID 337 (E): HA 4.398 4.398 4.563 -0.165 RESID 337 (E): C 176.505 176.505 174.363 2.142 RESID 337 (E): CA 56.377 56.377 56.357 0.020 RESID 337 (E): CB 30.428 30.428 32.294 -1.866 RESID 337 (E): H 8.559 8.559 7.803 0.756 RESID 338 (S): N 117.544 117.544 118.648 -1.104 RESID 338 (S): HA 4.468 4.468 4.665 -0.197 RESID 338 (S): C 174.613 174.613 172.872 1.741 RESID 338 (S): CA 58.407 58.407 58.249 0.158 RESID 338 (S): CB 63.833 63.833 63.580 0.253 RESID 338 (S): H 8.395 8.395 8.438 -0.043 RESID 339 (V): N 121.396 121.396 121.928 -0.532 RESID 339 (V): HA 4.096 4.096 4.324 -0.228 RESID 339 (V): C 175.875 175.875 173.939 1.936 RESID 339 (V): CA 62.414 62.414 62.469 -0.055 RESID 339 (V): CB 32.530 32.530 33.709 -1.179 RESID 339 (V): H 8.101 8.101 8.424 -0.323 RESID 340 (H): N 122.057 122.057 125.601 -3.544 RESID 340 (H): HA 4.697 4.697 5.095 -0.398 RESID 340 (H): CA 55.454 55.454 56.248 -0.794 RESID 340 (H): CB 29.823 29.823 30.937 -1.114 RESID 340 (H): H 8.418 8.418 8.518 -0.100 RESID 341 (N): HA 4.690 4.690 4.595 0.095 RESID 341 (N): CA 53.004 53.004 53.201 -0.197 RESID 341 (N): CB 38.889 38.889 40.203 -1.314 RESID 341 (N): H 8.230 8.230 8.213 0.017 RESID 342 (H): N 114.997 114.997 120.141 -5.144 RESID 342 (H): HA 4.689 4.689 4.961 -0.272 RESID 342 (H): C 174.685 174.685 173.448 1.237 RESID 342 (H): CA 56.000 56.000 56.177 -0.177 RESID 342 (H): CB 29.497 29.497 31.593 -2.096 RESID 342 (H): H 7.931 7.931 8.447 -0.516 RESID 343 (S): N 117.719 117.719 117.240 0.479 RESID 343 (S): HA 4.713 4.713 4.273 0.440 RESID 343 (S): C 174.201 174.201 173.201 1.000 RESID 343 (S): CA 58.170 58.170 57.721 0.449 RESID 343 (S): CB 64.034 64.034 64.058 -0.024 RESID 343 (S): H 8.453 8.453 7.697 0.756 RESID 344 (D): N 122.534 122.534 120.389 2.145 RESID 344 (D): HA 4.620 4.620 4.674 -0.054 RESID 344 (D): C 176.646 176.646 177.150 -0.504 RESID 344 (D): CA 54.865 54.865 54.386 0.479 RESID 344 (D): CB 41.186 41.186 41.180 0.006 RESID 344 (D): H 8.493 8.493 8.459 0.034 RESID 345 (G): N 108.984 108.984 109.291 -0.307 RESID 345 (G): C 174.009 174.009 174.094 -0.085 RESID 345 (G): CA 45.311 45.311 45.099 0.212 RESID 345 (G): H 8.333 8.333 8.620 -0.287 RESID 346 (D): N 120.258 120.258 121.451 -1.193 RESID 346 (D): HA 4.625 4.625 4.762 -0.137 RESID 346 (D): C 176.036 176.036 175.329 0.707 RESID 346 (D): CA 54.404 54.404 54.574 -0.170 RESID 346 (D): CB 41.245 41.245 41.518 -0.273 RESID 346 (D): H 8.184 8.184 8.133 0.051 RESID 347 (D): N 120.309 120.309 123.552 -3.243 RESID 347 (D): HA 4.620 4.620 4.758 -0.138 RESID 347 (D): C 176.037 176.037 174.341 1.696 RESID 347 (D): CA 54.339 54.339 54.863 -0.524 RESID 347 (D): CB 40.920 40.920 42.244 -1.324 RESID 347 (D): H 8.366 8.366 8.754 -0.388 RESID 348 (V): N 119.000 119.000 122.147 -3.147 RESID 348 (V): HA 4.131 4.131 4.235 -0.104 RESID 348 (V): C 175.657 175.657 173.994 1.663 RESID 348 (V): CA 62.011 62.011 62.618 -0.607 RESID 348 (V): CB 32.924 32.924 33.416 -0.492 RESID 348 (V): H 7.953 7.953 7.995 -0.042 RESID 349 (D): N 123.953 123.953 128.689 -4.736 RESID 349 (D): HA 4.627 4.627 5.117 -0.490 RESID 349 (D): C 175.592 175.592 174.704 0.888 RESID 349 (D): CA 54.263 54.263 54.186 0.077 RESID 349 (D): CB 41.188 41.188 43.022 -1.834 RESID 349 (D): H 8.389 8.389 8.654 -0.265 RESID 350 (I): N 122.861 122.861 119.417 3.444 RESID 350 (I): HA 4.444 4.444 4.834 -0.390 RESID 350 (I): CA 58.382 58.382 59.162 -0.780 RESID 350 (I): CB 38.699 38.699 39.937 -1.238 RESID 350 (I): H 8.039 8.039 8.098 -0.059 RESID 351 (P): HA 4.410 4.410 4.605 -0.195 RESID 351 (P): C 176.898 176.898 175.570 1.328 RESID 351 (P): CA 63.021 63.021 62.790 0.231 RESID 351 (P): CB 32.127 32.127 32.576 -0.449 RESID 352 (M): N 121.346 121.346 121.329 0.017 RESID 352 (M): HA 4.477 4.477 4.511 -0.034 RESID 352 (M): C 176.030 176.030 177.076 -1.046 RESID 352 (M): CA 55.216 55.216 55.548 -0.332 RESID 352 (M): CB 33.310 33.310 33.272 0.038 RESID 352 (M): H 8.498 8.498 8.271 0.227 RESID 353 (D): N 121.843 121.843 121.623 0.220 RESID 353 (D): HA 4.620 4.620 4.681 -0.061 RESID 353 (D): C 175.777 175.777 176.000 -0.223 RESID 353 (D): CA 54.312 54.312 53.530 0.782 RESID 353 (D): CB 41.331 41.331 40.771 0.560 RESID 353 (D): H 8.370 8.370 8.606 -0.236 RESID 354 (D): N 121.165 121.165 117.095 4.070 RESID 354 (D): HA 4.629 4.629 4.517 0.112 RESID 354 (D): C 176.066 176.066 176.444 -0.378 RESID 354 (D): CA 53.996 53.996 54.140 -0.144 RESID 354 (D): CB 41.084 41.084 40.558 0.526 RESID 354 (D): H 8.337 8.337 7.993 0.344 RESID 355 (S): N 117.366 117.366 116.167 1.199 RESID 355 (S): HA 4.696 4.696 4.539 0.157 RESID 355 (S): CA 56.639 56.639 56.702 -0.063 RESID 355 (S): CB 63.179 63.179 63.745 -0.566 RESID 355 (S): H 8.238 8.238 8.155 0.083 RESID 356 (P): HA 4.484 4.484 4.739 -0.255 RESID 356 (P): C 176.944 176.944 175.421 1.523 RESID 356 (P): CA 63.156 63.156 62.809 0.347 RESID 356 (P): CB 32.041 32.041 32.474 -0.433 RESID 357 (V): N 120.070 120.070 120.270 -0.200 RESID 357 (V): HA 4.129 4.129 4.388 -0.259 RESID 357 (V): C 175.274 175.274 173.583 1.691 RESID 357 (V): CA 62.292 62.292 62.048 0.244 RESID 357 (V): CB 32.704 32.704 33.690 -0.986 RESID 357 (V): H 8.255 8.255 8.178 0.077 N HA C CA CB H RESID 262 (E): -0.480 -0.095 1.695 0.077 -1.456 0.095 RESID 263 (V): -0.002 -0.051 0.563 -0.655 -1.833 -0.064 RESID 264 (I): 0.795 0.003 -0.255 -0.957 -0.792 0.128 RESID 265 (V): 7.575 0.021 -1.053 -0.590 -0.508 -0.222 RESID 266 (K): -2.105 0.562 0.921 -0.990 3.443 0.495 RESID 267 (N): -1.491 -0.320 1.965 0.456 -1.864 -0.003 RESID 268 (L): -5.179 -0.271 ----- -1.075 0.918 0.923 RESID 269 (P): ----- -0.142 1.083 0.267 -1.099 ----- RESID 270 (A): 3.578 -0.240 -1.145 0.607 -0.129 0.473 RESID 271 (S): -4.859 -0.087 0.982 -0.894 -0.558 -0.239 RESID 272 (V): 2.104 -0.407 0.933 3.189 -2.542 -0.356 RESID 273 (N): 1.189 0.018 0.709 -0.386 -1.010 -0.824 RESID 274 (W): -4.767 -0.118 -0.240 -0.493 -1.860 -0.111 RESID 275 (Q): 4.845 0.140 -0.271 1.092 -0.565 -1.252 RESID 276 (A): -0.417 -0.040 0.776 0.104 0.103 0.193 RESID 277 (L): -0.448 0.045 -0.860 0.028 -0.326 0.175 RESID 278 (K): -0.622 -0.370 -0.760 1.322 0.497 0.099 RESID 279 (D): -0.814 -0.052 0.383 0.984 0.018 0.397 RESID 280 (I): 1.704 0.326 3.098 1.511 1.435 0.699 RESID 281 (F): 3.361 -0.395 0.037 3.599 -1.085 0.562 RESID 282 (K): -0.957 0.571 ----- -0.832 -0.757 0.288 RESID 283 (E): ----- 0.047 0.149 -0.085 -0.042 ----- RESID 284 (C): -2.305 -0.304 -1.805 0.183 -1.454 0.058 RESID 285 (G): -1.925 ----- 0.138 0.795 ----- -0.276 RESID 286 (N): -4.325 0.349 -0.131 0.816 -0.070 -0.013 RESID 287 (V): 4.830 -0.406 -1.450 -1.774 0.997 0.052 RESID 288 (A): -0.749 -0.390 1.062 1.352 -1.494 0.186 RESID 289 (H): -2.488 -0.380 -1.455 -0.659 -0.756 -0.784 RESID 290 (A): 0.733 0.840 -0.598 -0.645 -0.014 0.441 RESID 291 (D): 1.186 0.106 -0.544 0.134 0.801 -0.021 RESID 292 (V): 0.825 0.005 1.097 0.221 -0.423 -0.502 RESID 293 (E): 3.737 -0.522 -1.000 2.150 -2.519 0.145 RESID 294 (L): -0.166 0.495 0.903 -1.257 1.597 -0.030 RESID 295 (D): 1.259 0.069 1.108 -3.253 -1.301 0.309 RESID 296 (G): -5.802 ----- 0.073 0.218 ----- -0.170 RESID 297 (D): -1.347 0.308 -0.394 -0.266 0.903 0.110 RESID 298 (G): 1.166 ----- -1.554 0.610 ----- 0.197 RESID 299 (V): 5.198 -0.176 1.046 0.196 0.488 0.587 RESID 300 (S): 6.479 0.451 3.935 -1.096 0.749 0.408 RESID 301 (T): 4.914 -0.074 3.049 0.373 -1.798 0.808 RESID 302 (G): 3.168 ----- -1.862 0.268 ----- 0.871 RESID 303 (S): -6.816 1.511 -1.202 -4.047 2.039 -0.406 RESID 304 (G): -1.194 ----- -0.035 0.286 ----- 1.184 RESID 305 (T): 1.620 0.142 -0.356 0.386 0.080 0.152 RESID 306 (V): 0.932 0.018 -0.145 -0.611 0.066 -0.754 RESID 307 (S): -0.626 0.311 0.219 -1.150 0.808 0.046 RESID 308 (F): -4.939 0.635 -1.188 -0.446 0.826 0.273 RESID 309 (Y): -2.917 0.101 0.405 1.012 0.178 0.394 RESID 310 (D): 5.533 0.244 0.652 -0.941 1.639 0.733 RESID 311 (I): 6.291 0.182 -0.878 -1.603 0.255 -0.138 RESID 312 (K): 2.963 0.141 1.472 0.301 0.178 0.309 RESID 313 (D): 0.688 -0.584 -1.081 1.101 -2.430 -0.297 RESID 314 (L): -1.797 0.499 0.184 0.535 -0.874 -1.556 RESID 315 (H): 1.186 -0.021 0.153 0.262 -0.464 -0.405 RESID 316 (R): 0.014 -0.025 -0.134 0.266 0.080 -0.033 RESID 317 (A): -1.044 0.345 -0.168 -0.013 0.396 -0.342 RESID 318 (I): 0.120 -0.320 -0.268 1.431 1.652 -0.932 RESID 319 (E): -2.045 -0.122 0.778 0.757 0.101 0.091 RESID 320 (K): -2.488 -0.003 -0.239 0.405 0.956 0.205 RESID 321 (Y): -0.924 0.011 1.848 2.244 0.089 -0.063 RESID 322 (N): -0.086 0.133 0.381 1.536 0.174 0.680 RESID 323 (G): 4.807 ----- -0.821 0.351 ----- 0.201 RESID 324 (Y): 1.790 -0.470 0.283 1.204 0.651 -0.128 RESID 325 (S): 4.008 0.318 0.575 -0.434 -1.307 0.114 RESID 326 (I): -1.025 0.159 -0.717 -1.823 1.157 0.257 RESID 327 (E): 1.807 -0.268 0.706 0.277 -1.565 0.445 RESID 328 (G): 0.487 ----- 0.827 0.158 ----- 0.366 RESID 329 (N): 4.128 -0.071 -0.779 -0.176 -1.373 -0.138 RESID 330 (V): 2.190 0.100 0.233 -1.072 -0.398 0.220 RESID 331 (L): -1.507 0.278 0.906 0.532 -0.046 0.347 RESID 332 (D): -1.720 -0.166 0.232 -1.106 0.407 -0.561 RESID 333 (V): 2.021 0.037 -1.060 0.706 -0.475 -0.559 RESID 334 (K): -3.591 0.063 0.782 -0.935 1.033 -0.556 RESID 335 (S): -4.537 -0.049 0.313 0.766 -0.358 0.204 RESID 336 (K): 1.482 -0.052 0.571 0.642 0.619 0.068 RESID 337 (E): 2.852 -0.165 2.142 0.020 -1.866 0.756 RESID 338 (S): -1.104 -0.197 1.741 0.158 0.253 -0.043 RESID 339 (V): -0.532 -0.228 1.936 -0.055 -1.179 -0.323 RESID 340 (H): -3.544 -0.398 ----- -0.794 -1.114 -0.100 RESID 341 (N): ----- 0.095 ----- -0.197 -1.314 0.017 RESID 342 (H): -5.144 -0.272 1.237 -0.177 -2.096 -0.516 RESID 343 (S): 0.479 0.440 1.000 0.449 -0.024 0.756 RESID 344 (D): 2.145 -0.054 -0.504 0.479 0.006 0.034 RESID 345 (G): -0.307 ----- -0.085 0.212 ----- -0.287 RESID 346 (D): -1.193 -0.137 0.707 -0.170 -0.273 0.051 RESID 347 (D): -3.243 -0.138 1.696 -0.524 -1.324 -0.388 RESID 348 (V): -3.147 -0.104 1.663 -0.607 -0.492 -0.042 RESID 349 (D): -4.736 -0.490 0.888 0.077 -1.834 -0.265 RESID 350 (I): 3.444 -0.390 ----- -0.780 -1.238 -0.059 RESID 351 (P): ----- -0.195 1.328 0.231 -0.449 ----- RESID 352 (M): 0.017 -0.034 -1.046 -0.332 0.038 0.227 RESID 353 (D): 0.220 -0.061 -0.223 0.782 0.560 -0.236 RESID 354 (D): 4.070 0.112 -0.378 -0.144 0.526 0.344 RESID 355 (S): 1.199 0.157 ----- -0.063 -0.566 0.083 RESID 356 (P): ----- -0.255 1.523 0.347 -0.433 ----- RESID 357 (V): -0.200 -0.259 1.691 0.244 -0.986 0.077 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 91 Average Difference: -0.148 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 104 Average Difference: -0.026 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 91 Average Difference: -0.310 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 97 Average Difference: -0.046 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 89 Average Difference: 0.263 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 92 Average Difference: -0.036 +/- 0.458 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.260 0.008 RESID 261 (S): CA 58.056 58.056 58.730 -0.674 RESID 261 (S): CB 64.198 64.198 62.379 1.819 RESID 262 (E): N 122.466 122.466 116.756 5.710 RESID 262 (E): HA 5.306 5.306 5.193 0.113 RESID 262 (E): C 176.146 176.146 174.009 2.137 RESID 262 (E): CA 55.340 55.340 54.630 0.710 RESID 262 (E): CB 33.413 33.413 34.302 -0.889 RESID 262 (E): H 8.517 8.517 7.477 1.040 RESID 263 (V): N 116.297 116.297 114.474 1.823 RESID 263 (V): HA 4.961 4.961 5.097 -0.136 RESID 263 (V): C 174.278 174.278 173.909 0.369 RESID 263 (V): CA 59.126 59.126 59.888 -0.762 RESID 263 (V): CB 33.779 33.779 35.606 -1.827 RESID 263 (V): H 9.133 9.133 9.217 -0.084 RESID 264 (I): N 121.990 121.990 124.221 -2.231 RESID 264 (I): HA 4.815 4.815 4.972 -0.157 RESID 264 (I): C 174.622 174.622 175.658 -1.036 RESID 264 (I): CA 58.793 58.793 59.414 -0.621 RESID 264 (I): CB 40.049 40.049 39.403 0.646 RESID 264 (I): H 9.118 9.118 9.013 0.105 RESID 265 (V): N 128.300 128.300 123.758 4.542 RESID 265 (V): HA 5.080 5.080 5.069 0.011 RESID 265 (V): C 173.923 173.923 174.753 -0.830 RESID 265 (V): CA 60.044 60.044 60.339 -0.295 RESID 265 (V): CB 33.882 33.882 33.312 0.570 RESID 265 (V): H 8.946 8.946 9.072 -0.126 RESID 266 (K): N 124.310 124.310 125.333 -1.023 RESID 266 (K): HA 5.244 5.244 5.056 0.188 RESID 266 (K): C 175.941 175.941 175.560 0.381 RESID 266 (K): CA 54.595 54.595 55.297 -0.702 RESID 266 (K): CB 36.287 36.287 35.860 0.427 RESID 266 (K): H 9.313 9.313 8.771 0.542 RESID 267 (N): N 114.896 114.896 121.432 -6.536 RESID 267 (N): HA 4.374 4.374 4.399 -0.025 RESID 267 (N): C 176.057 176.057 174.039 2.018 RESID 267 (N): CA 53.649 53.649 54.275 -0.626 RESID 267 (N): CB 37.770 37.770 38.210 -0.440 RESID 267 (N): H 8.292 8.292 9.088 -0.796 RESID 268 (L): N 118.978 118.978 121.197 -2.219 RESID 268 (L): HA 4.108 4.108 4.554 -0.446 RESID 268 (L): CA 53.461 53.461 53.422 0.038 RESID 268 (L): CB 42.731 42.731 41.798 0.933 RESID 268 (L): H 9.053 9.053 8.136 0.917 RESID 269 (P): HA 4.446 4.446 4.648 -0.202 RESID 269 (P): C 178.123 178.123 177.619 0.504 RESID 269 (P): CA 62.348 62.348 62.017 0.331 RESID 269 (P): CB 31.766 31.766 32.716 -0.950 RESID 270 (A): N 126.727 126.727 120.546 6.181 RESID 270 (A): HA 3.971 3.971 3.995 -0.024 RESID 270 (A): C 177.118 177.118 179.064 -1.946 RESID 270 (A): CA 54.690 54.690 54.596 0.094 RESID 270 (A): CB 18.042 18.042 18.131 -0.089 RESID 270 (A): H 8.991 8.991 8.635 0.356 RESID 271 (S): N 108.301 108.301 112.607 -4.306 RESID 271 (S): HA 4.171 4.171 4.312 -0.141 RESID 271 (S): C 175.441 175.441 174.895 0.546 RESID 271 (S): CA 58.570 58.570 59.757 -1.187 RESID 271 (S): CB 62.829 62.829 63.594 -0.766 RESID 271 (S): H 7.685 7.685 7.857 -0.172 RESID 272 (V): N 123.305 123.305 121.282 2.023 RESID 272 (V): HA 3.777 3.777 4.101 -0.324 RESID 272 (V): C 174.279 174.279 173.880 0.399 RESID 272 (V): CA 63.763 63.763 61.611 2.152 RESID 272 (V): CB 31.343 31.343 32.979 -1.636 RESID 272 (V): H 7.331 7.331 7.636 -0.305 RESID 273 (N): N 126.197 126.197 123.476 2.721 RESID 273 (N): HA 4.975 4.975 4.960 0.015 RESID 273 (N): C 176.019 176.019 175.559 0.460 RESID 273 (N): CA 50.787 50.787 52.210 -1.423 RESID 273 (N): CB 39.270 39.270 41.901 -2.631 RESID 273 (N): H 7.378 7.378 8.190 -0.812 RESID 274 (W): N 118.287 118.287 123.481 -5.194 RESID 274 (W): HA 3.981 3.981 4.215 -0.234 RESID 274 (W): C 176.644 176.644 176.418 0.226 RESID 274 (W): CA 61.017 61.017 61.265 -0.248 RESID 274 (W): CB 27.390 27.390 29.019 -1.629 RESID 274 (W): H 8.812 8.812 9.002 -0.190 RESID 275 (Q): N 122.205 122.205 116.739 5.466 RESID 275 (Q): HA 3.179 3.179 3.026 0.153 RESID 275 (Q): C 177.836 177.836 177.363 0.473 RESID 275 (Q): CA 59.238 59.238 57.387 1.851 RESID 275 (Q): CB 27.180 27.180 27.334 -0.154 RESID 275 (Q): H 6.826 6.826 8.052 -1.226 RESID 276 (A): N 122.157 122.157 123.676 -1.519 RESID 276 (A): HA 4.154 4.154 4.048 0.106 RESID 276 (A): C 179.907 179.907 179.156 0.751 RESID 276 (A): CA 54.336 54.336 54.428 -0.092 RESID 276 (A): CB 18.551 18.551 18.645 -0.094 RESID 276 (A): H 7.716 7.716 7.712 0.004 RESID 277 (L): N 119.644 119.644 120.388 -0.744 RESID 277 (L): HA 3.930 3.930 4.002 -0.072 RESID 277 (L): C 178.144 178.144 178.905 -0.761 RESID 277 (L): CA 57.713 57.713 58.377 -0.664 RESID 277 (L): CB 41.636 41.636 42.174 -0.538 RESID 277 (L): H 8.380 8.380 8.320 0.060 RESID 278 (K): N 118.856 118.856 118.255 0.601 RESID 278 (K): HA 3.649 3.649 4.064 -0.415 RESID 278 (K): C 177.396 177.396 178.515 -1.119 RESID 278 (K): CA 60.681 60.681 59.150 1.531 RESID 278 (K): CB 32.020 32.020 31.410 0.611 RESID 278 (K): H 8.093 8.093 8.194 -0.101 RESID 279 (D): N 117.543 117.543 118.944 -1.401 RESID 279 (D): HA 4.394 4.394 4.472 -0.078 RESID 279 (D): C 178.768 178.768 177.430 1.338 RESID 279 (D): CA 57.440 57.440 56.935 0.505 RESID 279 (D): CB 40.328 40.328 40.616 -0.288 RESID 279 (D): H 7.878 7.878 7.760 0.118 RESID 280 (I): N 119.942 119.942 118.536 1.406 RESID 280 (I): HA 3.713 3.713 3.514 0.199 RESID 280 (I): C 178.626 178.626 176.718 1.908 RESID 280 (I): CA 64.997 64.997 64.133 0.864 RESID 280 (I): CB 38.933 38.933 37.872 1.061 RESID 280 (I): H 8.019 8.019 7.594 0.425 RESID 281 (F): N 117.034 117.034 114.458 2.576 RESID 281 (F): HA 4.046 4.046 4.601 -0.555 RESID 281 (F): C 177.395 177.395 177.601 -0.206 RESID 281 (F): CA 61.843 61.843 57.589 4.254 RESID 281 (F): CB 39.057 39.057 39.383 -0.326 RESID 281 (F): H 7.797 7.797 7.531 0.266 RESID 282 (K): N 120.974 120.974 122.310 -1.336 RESID 282 (K): HA 5.024 5.024 4.389 0.635 RESID 282 (K): CA 57.912 57.912 58.923 -1.011 RESID 282 (K): CB 31.334 31.334 31.911 -0.577 RESID 282 (K): H 8.570 8.570 7.953 0.617 RESID 283 (E): HA 4.251 4.251 4.125 0.126 RESID 283 (E): C 177.719 177.719 177.801 -0.082 RESID 283 (E): CA 58.107 58.107 58.635 -0.528 RESID 283 (E): CB 29.676 29.676 29.244 0.432 RESID 284 (C): N 115.390 115.390 116.740 -1.350 RESID 284 (C): HA 4.380 4.380 4.035 0.345 RESID 284 (C): C 172.561 172.561 176.341 -3.780 RESID 284 (C): CA 59.478 59.478 60.376 -0.898 RESID 284 (C): CB 28.969 28.969 28.460 0.509 RESID 284 (C): H 8.256 8.256 7.878 0.378 RESID 285 (G): N 104.599 104.599 108.185 -3.586 RESID 285 (G): C 171.719 171.719 173.399 -1.680 RESID 285 (G): CA 44.256 44.256 45.172 -0.916 RESID 285 (G): H 7.442 7.442 8.349 -0.907 RESID 286 (N): N 115.645 115.645 117.496 -1.851 RESID 286 (N): HA 4.846 4.846 5.068 -0.222 RESID 286 (N): C 175.699 175.699 173.336 2.363 RESID 286 (N): CA 53.958 53.958 52.215 1.743 RESID 286 (N): CB 38.340 38.340 41.264 -2.924 RESID 286 (N): H 8.269 8.269 7.888 0.381 RESID 287 (V): N 127.952 127.952 117.993 9.959 RESID 287 (V): HA 3.695 3.695 4.595 -0.900 RESID 287 (V): C 175.170 175.170 175.220 -0.050 RESID 287 (V): CA 62.414 62.414 61.163 1.252 RESID 287 (V): CB 33.631 33.631 35.014 -1.383 RESID 287 (V): H 8.543 8.543 8.507 0.036 RESID 288 (A): N 131.483 131.483 131.468 0.015 RESID 288 (A): HA 3.997 3.997 4.148 -0.151 RESID 288 (A): C 177.456 177.456 176.825 0.631 RESID 288 (A): CA 53.564 53.564 53.446 0.118 RESID 288 (A): CB 18.061 18.061 18.912 -0.851 RESID 288 (A): H 8.655 8.655 7.670 0.985 RESID 289 (H): N 114.051 114.051 114.353 -0.302 RESID 289 (H): HA 4.488 4.488 4.612 -0.124 RESID 289 (H): C 171.348 171.348 172.628 -1.280 RESID 289 (H): CA 55.454 55.454 56.404 -0.950 RESID 289 (H): CB 32.093 32.093 32.990 -0.897 RESID 289 (H): H 7.212 7.212 7.744 -0.532 RESID 290 (A): N 124.846 124.846 127.839 -2.993 RESID 290 (A): HA 5.005 5.005 4.900 0.105 RESID 290 (A): C 174.099 174.099 175.053 -0.954 RESID 290 (A): CA 51.062 51.062 51.778 -0.716 RESID 290 (A): CB 22.636 22.636 22.494 0.142 RESID 290 (A): H 7.907 7.907 8.011 -0.104 RESID 291 (D): N 118.737 118.737 120.515 -1.778 RESID 291 (D): HA 4.819 4.819 4.921 -0.102 RESID 291 (D): C 173.359 173.359 173.881 -0.522 RESID 291 (D): CA 53.586 53.586 53.641 -0.055 RESID 291 (D): CB 45.457 45.457 44.782 0.675 RESID 291 (D): H 8.679 8.679 8.814 -0.135 RESID 292 (V): N 120.248 120.248 114.248 6.000 RESID 292 (V): HA 4.343 4.343 4.546 -0.203 RESID 292 (V): C 175.184 175.184 174.154 1.030 RESID 292 (V): CA 61.907 61.907 60.221 1.686 RESID 292 (V): CB 35.015 35.015 35.381 -0.366 RESID 292 (V): H 7.817 7.817 8.273 -0.456 RESID 293 (E): N 129.140 129.140 121.567 7.573 RESID 293 (E): HA 4.172 4.172 4.669 -0.497 RESID 293 (E): C 174.799 174.799 174.500 0.299 RESID 293 (E): CA 57.115 57.115 55.450 1.665 RESID 293 (E): CB 29.614 29.614 32.881 -3.267 RESID 293 (E): H 8.873 8.873 8.706 0.167 RESID 294 (L): N 126.161 126.161 123.146 3.015 RESID 294 (L): HA 5.005 5.005 4.657 0.348 RESID 294 (L): C 177.922 177.922 176.142 1.780 RESID 294 (L): CA 52.857 52.857 53.992 -1.135 RESID 294 (L): CB 44.511 44.511 44.261 0.250 RESID 294 (L): H 8.577 8.577 8.360 0.217 RESID 295 (D): N 121.816 121.816 122.578 -0.762 RESID 295 (D): HA 4.617 4.617 4.662 -0.045 RESID 295 (D): C 178.594 178.594 177.863 0.731 RESID 295 (D): CA 52.092 52.092 54.060 -1.968 RESID 295 (D): CB 40.970 40.970 42.793 -1.823 RESID 295 (D): H 8.946 8.946 8.368 0.578 RESID 296 (G): N 105.753 105.753 108.062 -2.309 RESID 296 (G): C 174.888 174.888 175.229 -0.341 RESID 296 (G): CA 46.632 46.632 46.947 -0.315 RESID 296 (G): H 8.620 8.620 8.774 -0.154 RESID 297 (D): N 119.386 119.386 120.133 -0.747 RESID 297 (D): HA 4.892 4.892 4.656 0.236 RESID 297 (D): C 176.510 176.510 176.849 -0.339 RESID 297 (D): CA 53.998 53.998 54.004 -0.006 RESID 297 (D): CB 41.832 41.832 41.105 0.727 RESID 297 (D): H 8.382 8.382 7.993 0.389 RESID 298 (G): N 108.803 108.803 108.522 0.281 RESID 298 (G): C 173.448 173.448 174.608 -1.160 RESID 298 (G): CA 45.954 45.954 45.739 0.215 RESID 298 (G): H 8.296 8.296 7.644 0.652 RESID 299 (V): N 123.791 123.791 119.885 3.906 RESID 299 (V): HA 4.010 4.010 4.160 -0.150 RESID 299 (V): C 175.904 175.904 176.052 -0.148 RESID 299 (V): CA 61.718 61.718 61.323 0.395 RESID 299 (V): CB 32.150 32.150 32.475 -0.325 RESID 299 (V): H 8.371 8.371 7.748 0.623 RESID 300 (S): N 119.975 119.975 112.260 7.715 RESID 300 (S): HA 4.707 4.707 4.201 0.506 RESID 300 (S): C 177.741 177.741 174.436 3.305 RESID 300 (S): CA 58.471 58.471 59.207 -0.736 RESID 300 (S): CB 63.660 63.660 62.101 1.559 RESID 300 (S): H 8.660 8.660 8.331 0.329 RESID 301 (T): N 117.522 117.522 114.424 3.098 RESID 301 (T): HA 4.457 4.457 3.965 0.492 RESID 301 (T): C 176.867 176.867 174.477 2.390 RESID 301 (T): CA 62.090 62.090 63.492 -1.402 RESID 301 (T): CB 70.195 70.195 68.307 1.888 RESID 301 (T): H 8.780 8.780 8.351 0.429 RESID 302 (G): N 111.817 111.817 106.823 4.994 RESID 302 (G): C 172.472 172.472 173.269 -0.797 RESID 302 (G): CA 45.221 45.221 45.159 0.062 RESID 302 (G): H 9.374 9.374 8.009 1.365 RESID 303 (S): N 113.609 113.609 113.271 0.338 RESID 303 (S): HA 5.783 5.783 5.479 0.304 RESID 303 (S): C 172.913 172.913 172.746 0.167 RESID 303 (S): CA 56.175 56.175 57.303 -1.128 RESID 303 (S): CB 65.255 65.255 66.249 -0.994 RESID 303 (S): H 7.446 7.446 8.077 -0.631 RESID 304 (G): N 110.511 110.511 106.635 3.876 RESID 304 (G): C 172.114 172.114 172.040 0.074 RESID 304 (G): CA 45.456 45.456 45.180 0.276 RESID 304 (G): H 9.372 9.372 8.784 0.588 RESID 305 (T): N 114.043 114.043 116.991 -2.948 RESID 305 (T): HA 5.370 5.370 5.157 0.213 RESID 305 (T): C 173.358 173.358 173.224 0.134 RESID 305 (T): CA 60.382 60.382 62.032 -1.650 RESID 305 (T): CB 72.058 72.058 71.428 0.630 RESID 305 (T): H 8.749 8.749 8.734 0.015 RESID 306 (V): N 121.878 121.878 127.260 -5.382 RESID 306 (V): HA 4.334 4.334 4.591 -0.257 RESID 306 (V): C 173.782 173.782 174.213 -0.431 RESID 306 (V): CA 60.893 60.893 61.350 -0.457 RESID 306 (V): CB 34.654 34.654 34.455 0.199 RESID 306 (V): H 8.296 8.296 9.276 -0.980 RESID 307 (S): N 119.963 119.963 122.851 -2.888 RESID 307 (S): HA 5.085 5.085 5.064 0.021 RESID 307 (S): C 173.704 173.704 173.104 0.600 RESID 307 (S): CA 55.881 55.881 57.859 -1.978 RESID 307 (S): CB 64.821 64.821 64.600 0.221 RESID 307 (S): H 8.612 8.612 8.807 -0.195 RESID 308 (F): N 122.794 122.794 124.321 -1.527 RESID 308 (F): HA 4.849 4.849 4.341 0.508 RESID 308 (F): C 175.685 175.685 177.017 -1.332 RESID 308 (F): CA 57.582 57.582 58.023 -0.441 RESID 308 (F): CB 42.226 42.226 41.312 0.914 RESID 308 (F): H 8.774 8.774 8.600 0.174 RESID 309 (Y): N 118.692 118.692 121.028 -2.336 RESID 309 (Y): HA 4.360 4.360 4.266 0.094 RESID 309 (Y): C 175.916 175.916 175.607 0.309 RESID 309 (Y): CA 61.346 61.346 60.312 1.034 RESID 309 (Y): CB 38.808 38.808 38.624 0.184 RESID 309 (Y): H 8.017 8.017 7.872 0.145 RESID 310 (D): N 119.062 119.062 114.929 4.133 RESID 310 (D): HA 5.041 5.041 4.872 0.169 RESID 310 (D): C 176.836 176.836 175.993 0.843 RESID 310 (D): CA 52.683 52.683 53.551 -0.868 RESID 310 (D): CB 44.104 44.104 42.706 1.398 RESID 310 (D): H 8.624 8.624 7.889 0.735 RESID 311 (I): N 127.591 127.591 123.149 4.442 RESID 311 (I): HA 4.000 4.000 3.826 0.174 RESID 311 (I): C 176.573 176.573 177.049 -0.476 RESID 311 (I): CA 62.739 62.739 64.318 -1.579 RESID 311 (I): CB 38.342 38.342 37.867 0.475 RESID 311 (I): H 8.715 8.715 8.575 0.140 RESID 312 (K): N 122.127 122.127 118.450 3.677 RESID 312 (K): HA 4.099 4.099 3.870 0.229 RESID 312 (K): C 179.385 179.385 178.441 0.944 RESID 312 (K): CA 59.436 59.436 59.437 -0.001 RESID 312 (K): CB 31.522 31.522 31.308 0.214 RESID 312 (K): H 8.771 8.771 8.445 0.326 RESID 313 (D): N 120.462 120.462 119.450 1.012 RESID 313 (D): HA 4.318 4.318 4.824 -0.506 RESID 313 (D): C 176.665 176.665 178.156 -1.491 RESID 313 (D): CA 56.269 56.269 55.767 0.502 RESID 313 (D): CB 40.393 40.393 41.760 -1.367 RESID 313 (D): H 7.497 7.497 7.845 -0.348 RESID 314 (L): N 120.966 120.966 122.768 -1.802 RESID 314 (L): HA 3.323 3.323 3.039 0.284 RESID 314 (L): C 178.254 178.254 178.001 0.253 RESID 314 (L): CA 58.940 58.940 58.466 0.474 RESID 314 (L): CB 40.961 40.961 41.803 -0.842 RESID 314 (L): H 6.796 6.796 8.174 -1.378 RESID 315 (H): N 116.437 116.437 116.431 0.006 RESID 315 (H): HA 4.218 4.218 4.123 0.095 RESID 315 (H): C 178.165 178.165 177.644 0.521 RESID 315 (H): CA 59.444 59.444 59.502 -0.058 RESID 315 (H): CB 29.267 29.267 30.010 -0.743 RESID 315 (H): H 7.763 7.763 8.059 -0.296 RESID 316 (R): N 119.648 119.648 118.961 0.687 RESID 316 (R): HA 4.077 4.077 4.125 -0.048 RESID 316 (R): C 178.106 178.106 178.164 -0.058 RESID 316 (R): CA 59.167 59.167 58.364 0.803 RESID 316 (R): CB 30.209 30.209 29.558 0.651 RESID 316 (R): H 7.535 7.535 7.547 -0.012 RESID 317 (A): N 122.271 122.271 123.885 -1.614 RESID 317 (A): HA 4.664 4.664 4.335 0.329 RESID 317 (A): C 179.631 179.631 180.108 -0.477 RESID 317 (A): CA 55.333 55.333 55.246 0.087 RESID 317 (A): CB 19.326 19.326 18.567 0.759 RESID 317 (A): H 8.093 8.093 8.577 -0.484 RESID 318 (I): N 117.899 117.899 117.801 0.098 RESID 318 (I): HA 3.546 3.546 3.841 -0.295 RESID 318 (I): C 177.860 177.860 177.575 0.285 RESID 318 (I): CA 65.722 65.722 64.526 1.196 RESID 318 (I): CB 38.656 38.656 37.055 1.601 RESID 318 (I): H 7.856 7.856 8.586 -0.730 RESID 319 (E): N 117.559 117.559 118.368 -0.809 RESID 319 (E): HA 3.981 3.981 4.111 -0.130 RESID 319 (E): C 178.569 178.569 177.658 0.911 RESID 319 (E): CA 59.117 59.117 58.318 0.799 RESID 319 (E): CB 29.743 29.743 30.077 -0.334 RESID 319 (E): H 7.751 7.751 7.699 0.052 RESID 320 (K): N 115.932 115.932 118.202 -2.270 RESID 320 (K): HA 3.954 3.954 3.922 0.032 RESID 320 (K): C 178.029 178.029 178.610 -0.581 RESID 320 (K): CA 58.287 58.287 58.728 -0.441 RESID 320 (K): CB 33.204 33.204 32.381 0.823 RESID 320 (K): H 8.138 8.138 7.893 0.245 RESID 321 (Y): N 111.650 111.650 113.209 -1.559 RESID 321 (Y): HA 4.641 4.641 4.540 0.101 RESID 321 (Y): C 176.952 176.952 175.317 1.635 RESID 321 (Y): CA 60.163 60.163 58.447 1.716 RESID 321 (Y): CB 39.407 39.407 38.978 0.429 RESID 321 (Y): H 8.026 8.026 7.744 0.282 RESID 322 (N): N 118.891 118.891 119.263 -0.372 RESID 322 (N): HA 4.715 4.715 4.744 -0.029 RESID 322 (N): C 176.755 176.755 176.494 0.261 RESID 322 (N): CA 56.550 56.550 54.652 1.898 RESID 322 (N): CB 38.690 38.690 37.669 1.021 RESID 322 (N): H 8.280 8.280 7.842 0.438 RESID 323 (G): N 117.951 117.951 113.646 4.305 RESID 323 (G): C 173.038 173.038 173.563 -0.525 RESID 323 (G): CA 45.729 45.729 45.260 0.469 RESID 323 (G): H 8.985 8.985 8.928 0.057 RESID 324 (Y): N 124.372 124.372 122.659 1.713 RESID 324 (Y): HA 4.426 4.426 4.924 -0.498 RESID 324 (Y): C 174.379 174.379 174.125 0.254 RESID 324 (Y): CA 58.062 58.062 56.706 1.357 RESID 324 (Y): CB 41.386 41.386 40.822 0.565 RESID 324 (Y): H 7.914 7.914 8.048 -0.134 RESID 325 (S): N 120.876 120.876 116.189 4.687 RESID 325 (S): HA 5.384 5.384 5.166 0.218 RESID 325 (S): C 173.776 173.776 172.889 0.887 RESID 325 (S): CA 56.680 56.680 56.850 -0.170 RESID 325 (S): CB 64.167 64.167 65.252 -1.085 RESID 325 (S): H 7.632 7.632 7.158 0.474 RESID 326 (I): N 124.535 124.535 124.547 -0.012 RESID 326 (I): HA 4.321 4.321 4.247 0.074 RESID 326 (I): C 174.606 174.606 174.996 -0.390 RESID 326 (I): CA 59.740 59.740 61.309 -1.569 RESID 326 (I): CB 40.124 40.124 39.820 0.304 RESID 326 (I): H 8.808 8.808 8.441 0.367 RESID 327 (E): N 124.750 124.750 122.547 2.203 RESID 327 (E): HA 3.776 3.776 4.022 -0.246 RESID 327 (E): C 175.857 175.857 175.252 0.605 RESID 327 (E): CA 57.053 57.053 57.181 -0.127 RESID 327 (E): CB 27.724 27.724 29.070 -1.345 RESID 327 (E): H 9.208 9.208 8.754 0.454 RESID 328 (G): N 104.063 104.063 104.744 -0.681 RESID 328 (G): C 173.704 173.704 172.715 0.989 RESID 328 (G): CA 45.264 45.264 44.701 0.563 RESID 328 (G): H 8.218 8.218 7.966 0.252 RESID 329 (N): N 122.740 122.740 118.829 3.911 RESID 329 (N): HA 4.741 4.741 4.874 -0.133 RESID 329 (N): C 173.952 173.952 174.979 -1.027 RESID 329 (N): CA 51.900 51.900 52.314 -0.414 RESID 329 (N): CB 38.606 38.606 40.211 -1.605 RESID 329 (N): H 8.177 8.177 8.290 -0.113 RESID 330 (V): N 122.449 122.449 119.380 3.069 RESID 330 (V): HA 4.182 4.182 4.079 0.103 RESID 330 (V): C 176.850 176.850 176.214 0.636 RESID 330 (V): CA 62.411 62.411 64.015 -1.604 RESID 330 (V): CB 31.616 31.616 31.721 -0.105 RESID 330 (V): H 8.486 8.486 8.334 0.152 RESID 331 (L): N 128.505 128.505 126.589 1.916 RESID 331 (L): HA 4.595 4.595 5.158 -0.563 RESID 331 (L): C 176.869 176.869 175.699 1.170 RESID 331 (L): CA 55.864 55.864 53.061 2.803 RESID 331 (L): CB 42.605 42.605 44.779 -2.174 RESID 331 (L): H 9.306 9.306 9.011 0.295 RESID 332 (D): N 123.937 123.937 121.344 2.593 RESID 332 (D): HA 5.207 5.207 5.235 -0.028 RESID 332 (D): C 175.510 175.510 175.009 0.501 RESID 332 (D): CA 52.698 52.698 52.916 -0.218 RESID 332 (D): CB 43.615 43.615 43.866 -0.251 RESID 332 (D): H 8.046 8.046 8.815 -0.769 RESID 333 (V): N 125.781 125.781 120.705 5.076 RESID 333 (V): HA 5.108 5.108 4.994 0.114 RESID 333 (V): C 173.920 173.920 175.294 -1.374 RESID 333 (V): CA 61.360 61.360 61.066 0.294 RESID 333 (V): CB 34.667 34.667 34.857 -0.190 RESID 333 (V): H 8.849 8.849 8.436 0.413 RESID 334 (K): N 123.704 123.704 126.965 -3.261 RESID 334 (K): HA 4.779 4.779 4.851 -0.072 RESID 334 (K): C 175.297 175.297 175.085 0.212 RESID 334 (K): CA 54.057 54.057 55.162 -1.105 RESID 334 (K): CB 37.317 37.317 36.261 1.056 RESID 334 (K): H 8.488 8.488 9.196 -0.708 RESID 335 (S): N 115.337 115.337 118.888 -3.551 RESID 335 (S): HA 4.561 4.561 4.971 -0.410 RESID 335 (S): C 175.109 175.109 174.856 0.253 RESID 335 (S): CA 58.691 58.691 56.905 1.786 RESID 335 (S): CB 63.513 63.513 64.880 -1.367 RESID 335 (S): H 8.855 8.855 8.557 0.298 RESID 336 (K): N 126.504 126.504 123.484 3.020 RESID 336 (K): HA 4.183 4.183 4.242 -0.059 RESID 336 (K): C 176.453 176.453 175.163 1.290 RESID 336 (K): CA 57.761 57.761 56.224 1.537 RESID 336 (K): CB 33.776 33.776 31.740 2.036 RESID 336 (K): H 8.593 8.593 8.372 0.221 RESID 337 (E): N 121.885 121.885 122.400 -0.515 RESID 337 (E): HA 4.398 4.398 4.566 -0.168 RESID 337 (E): C 176.505 176.505 175.140 1.365 RESID 337 (E): CA 56.377 56.377 55.959 0.418 RESID 337 (E): CB 30.428 30.428 32.558 -2.130 RESID 337 (E): H 8.559 8.559 7.887 0.672 RESID 338 (S): N 117.544 117.544 118.474 -0.930 RESID 338 (S): HA 4.468 4.468 4.623 -0.155 RESID 338 (S): C 174.613 174.613 173.212 1.401 RESID 338 (S): CA 58.407 58.407 57.769 0.638 RESID 338 (S): CB 63.833 63.833 63.449 0.384 RESID 338 (S): H 8.395 8.395 8.470 -0.075 RESID 339 (V): N 121.396 121.396 122.271 -0.875 RESID 339 (V): HA 4.096 4.096 4.399 -0.303 RESID 339 (V): C 175.875 175.875 175.270 0.605 RESID 339 (V): CA 62.414 62.414 62.442 -0.028 RESID 339 (V): CB 32.530 32.530 32.177 0.353 RESID 339 (V): H 8.101 8.101 8.319 -0.218 RESID 340 (H): N 122.057 122.057 122.463 -0.406 RESID 340 (H): HA 4.697 4.697 4.568 0.129 RESID 340 (H): CA 55.454 55.454 56.385 -0.931 RESID 340 (H): CB 29.823 29.823 30.176 -0.353 RESID 340 (H): H 8.418 8.418 8.024 0.394 RESID 341 (N): HA 4.690 4.690 4.385 0.305 RESID 341 (N): CA 53.004 53.004 52.537 0.467 RESID 341 (N): CB 38.889 38.889 39.809 -0.921 RESID 341 (N): H 8.230 8.230 7.624 0.606 RESID 342 (H): N 114.997 114.997 120.208 -5.211 RESID 342 (H): HA 4.689 4.689 4.785 -0.096 RESID 342 (H): C 174.685 174.685 174.535 0.150 RESID 342 (H): CA 56.000 56.000 56.278 -0.278 RESID 342 (H): CB 29.497 29.497 30.247 -0.750 RESID 342 (H): H 7.931 7.931 8.298 -0.367 RESID 343 (S): N 117.719 117.719 119.065 -1.346 RESID 343 (S): HA 4.713 4.713 4.630 0.083 RESID 343 (S): C 174.201 174.201 174.309 -0.108 RESID 343 (S): CA 58.170 58.170 57.986 0.184 RESID 343 (S): CB 64.034 64.034 64.092 -0.058 RESID 343 (S): H 8.453 8.453 8.288 0.165 RESID 344 (D): N 122.534 122.534 125.156 -2.622 RESID 344 (D): HA 4.620 4.620 4.786 -0.166 RESID 344 (D): C 176.646 176.646 176.592 0.054 RESID 344 (D): CA 54.865 54.865 53.383 1.482 RESID 344 (D): CB 41.186 41.186 40.941 0.245 RESID 344 (D): H 8.493 8.493 8.653 -0.160 RESID 345 (G): N 108.984 108.984 108.302 0.682 RESID 345 (G): C 174.009 174.009 173.148 0.861 RESID 345 (G): CA 45.311 45.311 44.956 0.355 RESID 345 (G): H 8.333 8.333 7.687 0.646 RESID 346 (D): N 120.258 120.258 120.152 0.106 RESID 346 (D): HA 4.625 4.625 4.803 -0.178 RESID 346 (D): C 176.036 176.036 174.255 1.781 RESID 346 (D): CA 54.404 54.404 53.966 0.438 RESID 346 (D): CB 41.245 41.245 41.891 -0.646 RESID 346 (D): H 8.184 8.184 8.271 -0.087 RESID 347 (D): N 120.309 120.309 122.880 -2.571 RESID 347 (D): HA 4.620 4.620 5.095 -0.475 RESID 347 (D): C 176.037 176.037 174.281 1.756 RESID 347 (D): CA 54.339 54.339 53.531 0.808 RESID 347 (D): CB 40.920 40.920 42.697 -1.777 RESID 347 (D): H 8.366 8.366 8.495 -0.129 RESID 348 (V): N 119.000 119.000 119.274 -0.274 RESID 348 (V): HA 4.131 4.131 4.898 -0.767 RESID 348 (V): C 175.657 175.657 173.928 1.729 RESID 348 (V): CA 62.011 62.011 61.734 0.277 RESID 348 (V): CB 32.924 32.924 34.971 -2.047 RESID 348 (V): H 7.953 7.953 8.433 -0.480 RESID 349 (D): N 123.953 123.953 123.848 0.105 RESID 349 (D): HA 4.627 4.627 4.951 -0.324 RESID 349 (D): C 175.592 175.592 173.964 1.628 RESID 349 (D): CA 54.263 54.263 54.248 0.015 RESID 349 (D): CB 41.188 41.188 41.810 -0.623 RESID 349 (D): H 8.389 8.389 8.498 -0.109 RESID 350 (I): N 122.861 122.861 125.612 -2.751 RESID 350 (I): HA 4.444 4.444 4.561 -0.117 RESID 350 (I): CA 58.382 58.382 58.718 -0.336 RESID 350 (I): CB 38.699 38.699 39.856 -1.157 RESID 350 (I): H 8.039 8.039 8.086 -0.047 RESID 351 (P): HA 4.410 4.410 4.688 -0.278 RESID 351 (P): C 176.898 176.898 175.514 1.384 RESID 351 (P): CA 63.021 63.021 62.943 0.078 RESID 351 (P): CB 32.127 32.127 32.186 -0.059 RESID 352 (M): N 121.346 121.346 118.140 3.206 RESID 352 (M): HA 4.477 4.477 4.767 -0.290 RESID 352 (M): C 176.030 176.030 174.187 1.843 RESID 352 (M): CA 55.216 55.216 54.775 0.441 RESID 352 (M): CB 33.310 33.310 35.723 -2.413 RESID 352 (M): H 8.498 8.498 8.051 0.447 RESID 353 (D): N 121.843 121.843 120.346 1.497 RESID 353 (D): HA 4.620 4.620 5.082 -0.462 RESID 353 (D): C 175.777 175.777 173.977 1.800 RESID 353 (D): CA 54.312 54.312 54.339 -0.027 RESID 353 (D): CB 41.331 41.331 43.356 -2.026 RESID 353 (D): H 8.370 8.370 9.035 -0.665 RESID 354 (D): N 121.165 121.165 122.220 -1.055 RESID 354 (D): HA 4.629 4.629 4.812 -0.183 RESID 354 (D): C 176.066 176.066 174.264 1.802 RESID 354 (D): CA 53.996 53.996 54.471 -0.475 RESID 354 (D): CB 41.084 41.084 41.378 -0.294 RESID 354 (D): H 8.337 8.337 8.538 -0.201 RESID 355 (S): N 117.366 117.366 116.783 0.583 RESID 355 (S): HA 4.696 4.696 4.983 -0.287 RESID 355 (S): CA 56.639 56.639 56.466 0.173 RESID 355 (S): CB 63.179 63.179 63.821 -0.642 RESID 355 (S): H 8.238 8.238 8.380 -0.142 RESID 356 (P): HA 4.484 4.484 4.805 -0.321 RESID 356 (P): C 176.944 176.944 175.413 1.531 RESID 356 (P): CA 63.156 63.156 62.730 0.426 RESID 356 (P): CB 32.041 32.041 32.348 -0.307 RESID 357 (V): N 120.070 120.070 115.937 4.133 RESID 357 (V): HA 4.129 4.129 4.495 -0.366 RESID 357 (V): C 175.274 175.274 174.215 1.059 RESID 357 (V): CA 62.292 62.292 61.485 0.807 RESID 357 (V): CB 32.704 32.704 33.338 -0.634 RESID 357 (V): H 8.255 8.255 7.976 0.279 N HA C CA CB H RESID 262 (E): 5.710 0.113 2.137 0.710 -0.889 1.040 RESID 263 (V): 1.823 -0.136 0.369 -0.762 -1.827 -0.084 RESID 264 (I): -2.231 -0.157 -1.036 -0.621 0.646 0.105 RESID 265 (V): 4.542 0.011 -0.830 -0.295 0.570 -0.126 RESID 266 (K): -1.023 0.188 0.381 -0.702 0.427 0.542 RESID 267 (N): -6.536 -0.025 2.018 -0.626 -0.440 -0.796 RESID 268 (L): -2.219 -0.446 ----- 0.038 0.933 0.917 RESID 269 (P): ----- -0.202 0.504 0.331 -0.950 ----- RESID 270 (A): 6.181 -0.024 -1.946 0.094 -0.089 0.356 RESID 271 (S): -4.306 -0.141 0.546 -1.187 -0.766 -0.172 RESID 272 (V): 2.023 -0.324 0.399 2.152 -1.636 -0.305 RESID 273 (N): 2.721 0.015 0.460 -1.423 -2.631 -0.812 RESID 274 (W): -5.194 -0.234 0.226 -0.248 -1.629 -0.190 RESID 275 (Q): 5.466 0.153 0.473 1.851 -0.154 -1.226 RESID 276 (A): -1.519 0.106 0.751 -0.092 -0.094 0.004 RESID 277 (L): -0.744 -0.072 -0.761 -0.664 -0.538 0.060 RESID 278 (K): 0.601 -0.415 -1.119 1.531 0.611 -0.101 RESID 279 (D): -1.401 -0.078 1.338 0.505 -0.288 0.118 RESID 280 (I): 1.406 0.199 1.908 0.864 1.061 0.425 RESID 281 (F): 2.576 -0.555 -0.206 4.254 -0.326 0.266 RESID 282 (K): -1.336 0.635 ----- -1.011 -0.577 0.617 RESID 283 (E): ----- 0.126 -0.082 -0.528 0.432 ----- RESID 284 (C): -1.350 0.345 -3.780 -0.898 0.509 0.378 RESID 285 (G): -3.586 ----- -1.680 -0.916 ----- -0.907 RESID 286 (N): -1.851 -0.222 2.363 1.743 -2.924 0.381 RESID 287 (V): 9.959 -0.900 -0.050 1.252 -1.383 0.036 RESID 288 (A): 0.015 -0.151 0.631 0.118 -0.851 0.985 RESID 289 (H): -0.302 -0.124 -1.280 -0.950 -0.897 -0.532 RESID 290 (A): -2.993 0.105 -0.954 -0.716 0.142 -0.104 RESID 291 (D): -1.778 -0.102 -0.522 -0.055 0.675 -0.135 RESID 292 (V): 6.000 -0.203 1.030 1.686 -0.366 -0.456 RESID 293 (E): 7.573 -0.497 0.299 1.665 -3.267 0.167 RESID 294 (L): 3.015 0.348 1.780 -1.135 0.250 0.217 RESID 295 (D): -0.762 -0.045 0.731 -1.968 -1.823 0.578 RESID 296 (G): -2.309 ----- -0.341 -0.315 ----- -0.154 RESID 297 (D): -0.747 0.236 -0.339 -0.006 0.727 0.389 RESID 298 (G): 0.281 ----- -1.160 0.215 ----- 0.652 RESID 299 (V): 3.906 -0.150 -0.148 0.395 -0.325 0.623 RESID 300 (S): 7.715 0.506 3.305 -0.736 1.559 0.329 RESID 301 (T): 3.098 0.492 2.390 -1.402 1.888 0.429 RESID 302 (G): 4.994 ----- -0.797 0.062 ----- 1.365 RESID 303 (S): 0.338 0.304 0.167 -1.128 -0.994 -0.631 RESID 304 (G): 3.876 ----- 0.074 0.276 ----- 0.588 RESID 305 (T): -2.948 0.213 0.134 -1.650 0.630 0.015 RESID 306 (V): -5.382 -0.257 -0.431 -0.457 0.199 -0.980 RESID 307 (S): -2.888 0.021 0.600 -1.978 0.221 -0.195 RESID 308 (F): -1.527 0.508 -1.332 -0.441 0.914 0.174 RESID 309 (Y): -2.336 0.094 0.309 1.034 0.184 0.145 RESID 310 (D): 4.133 0.169 0.843 -0.868 1.398 0.735 RESID 311 (I): 4.442 0.174 -0.476 -1.579 0.475 0.140 RESID 312 (K): 3.677 0.229 0.944 -0.001 0.214 0.326 RESID 313 (D): 1.012 -0.506 -1.491 0.502 -1.367 -0.348 RESID 314 (L): -1.802 0.284 0.253 0.474 -0.842 -1.378 RESID 315 (H): 0.006 0.095 0.521 -0.058 -0.743 -0.296 RESID 316 (R): 0.687 -0.048 -0.058 0.803 0.651 -0.012 RESID 317 (A): -1.614 0.329 -0.477 0.087 0.759 -0.484 RESID 318 (I): 0.098 -0.295 0.285 1.196 1.601 -0.730 RESID 319 (E): -0.809 -0.130 0.911 0.799 -0.334 0.052 RESID 320 (K): -2.270 0.032 -0.581 -0.441 0.823 0.245 RESID 321 (Y): -1.559 0.101 1.635 1.716 0.429 0.282 RESID 322 (N): -0.372 -0.029 0.261 1.898 1.021 0.438 RESID 323 (G): 4.305 ----- -0.525 0.469 ----- 0.057 RESID 324 (Y): 1.713 -0.498 0.254 1.357 0.565 -0.134 RESID 325 (S): 4.687 0.218 0.887 -0.170 -1.085 0.474 RESID 326 (I): -0.012 0.074 -0.390 -1.569 0.304 0.367 RESID 327 (E): 2.203 -0.246 0.605 -0.127 -1.345 0.454 RESID 328 (G): -0.681 ----- 0.989 0.563 ----- 0.252 RESID 329 (N): 3.911 -0.133 -1.027 -0.414 -1.605 -0.113 RESID 330 (V): 3.069 0.103 0.636 -1.604 -0.105 0.152 RESID 331 (L): 1.916 -0.563 1.170 2.803 -2.174 0.295 RESID 332 (D): 2.593 -0.028 0.501 -0.218 -0.251 -0.769 RESID 333 (V): 5.076 0.114 -1.374 0.294 -0.190 0.413 RESID 334 (K): -3.261 -0.072 0.212 -1.105 1.056 -0.708 RESID 335 (S): -3.551 -0.410 0.253 1.786 -1.367 0.298 RESID 336 (K): 3.020 -0.059 1.290 1.537 2.036 0.221 RESID 337 (E): -0.515 -0.168 1.365 0.418 -2.130 0.672 RESID 338 (S): -0.930 -0.155 1.401 0.638 0.384 -0.075 RESID 339 (V): -0.875 -0.303 0.605 -0.028 0.353 -0.218 RESID 340 (H): -0.406 0.129 ----- -0.931 -0.353 0.394 RESID 341 (N): ----- 0.305 ----- 0.467 -0.921 0.606 RESID 342 (H): -5.211 -0.096 0.150 -0.278 -0.750 -0.367 RESID 343 (S): -1.346 0.083 -0.108 0.184 -0.058 0.165 RESID 344 (D): -2.622 -0.166 0.054 1.482 0.245 -0.160 RESID 345 (G): 0.682 ----- 0.861 0.355 ----- 0.646 RESID 346 (D): 0.106 -0.178 1.781 0.438 -0.646 -0.087 RESID 347 (D): -2.571 -0.475 1.756 0.808 -1.777 -0.129 RESID 348 (V): -0.274 -0.767 1.729 0.277 -2.047 -0.480 RESID 349 (D): 0.105 -0.324 1.628 0.015 -0.623 -0.109 RESID 350 (I): -2.751 -0.117 ----- -0.336 -1.157 -0.047 RESID 351 (P): ----- -0.278 1.384 0.078 -0.059 ----- RESID 352 (M): 3.206 -0.290 1.843 0.441 -2.413 0.447 RESID 353 (D): 1.497 -0.462 1.800 -0.027 -2.026 -0.665 RESID 354 (D): -1.055 -0.183 1.802 -0.475 -0.294 -0.201 RESID 355 (S): 0.583 -0.287 ----- 0.173 -0.642 -0.142 RESID 356 (P): ----- -0.321 1.531 0.426 -0.307 ----- RESID 357 (V): 4.133 -0.366 1.059 0.807 -0.634 0.279 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 91 Average Difference: -0.538 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 104 Average Difference: 0.016 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 91 Average Difference: -0.365 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 97 Average Difference: -0.106 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 89 Average Difference: 0.306 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 92 Average Difference: -0.052 +/- 0.496 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.062 0.206 RESID 261 (S): CA 58.056 58.056 58.062 -0.006 RESID 261 (S): CB 64.198 64.198 64.884 -0.686 RESID 262 (E): N 122.466 122.466 121.402 1.064 RESID 262 (E): HA 5.306 5.306 5.115 0.191 RESID 262 (E): C 176.146 176.146 174.455 1.691 RESID 262 (E): CA 55.340 55.340 56.041 -0.702 RESID 262 (E): CB 33.413 33.413 33.234 0.179 RESID 262 (E): H 8.517 8.517 7.709 0.808 RESID 263 (V): N 116.297 116.297 118.652 -2.355 RESID 263 (V): HA 4.961 4.961 4.729 0.232 RESID 263 (V): C 174.278 174.278 173.823 0.455 RESID 263 (V): CA 59.126 59.126 59.786 -0.660 RESID 263 (V): CB 33.779 33.779 34.736 -0.957 RESID 263 (V): H 9.133 9.133 9.124 0.009 RESID 264 (I): N 121.990 121.990 123.961 -1.971 RESID 264 (I): HA 4.815 4.815 4.630 0.185 RESID 264 (I): C 174.622 174.622 175.725 -1.103 RESID 264 (I): CA 58.793 58.793 60.987 -2.194 RESID 264 (I): CB 40.049 40.049 38.639 1.410 RESID 264 (I): H 9.118 9.118 8.843 0.275 RESID 265 (V): N 128.300 128.300 121.838 6.462 RESID 265 (V): HA 5.080 5.080 5.216 -0.136 RESID 265 (V): C 173.923 173.923 174.438 -0.515 RESID 265 (V): CA 60.044 60.044 60.405 -0.361 RESID 265 (V): CB 33.882 33.882 34.934 -1.052 RESID 265 (V): H 8.946 8.946 9.139 -0.193 RESID 266 (K): N 124.310 124.310 126.632 -2.322 RESID 266 (K): HA 5.244 5.244 4.829 0.415 RESID 266 (K): C 175.941 175.941 175.801 0.140 RESID 266 (K): CA 54.595 54.595 55.216 -0.621 RESID 266 (K): CB 36.287 36.287 36.930 -0.643 RESID 266 (K): H 9.313 9.313 8.852 0.461 RESID 267 (N): N 114.896 114.896 114.079 0.817 RESID 267 (N): HA 4.374 4.374 4.350 0.024 RESID 267 (N): C 176.057 176.057 175.159 0.898 RESID 267 (N): CA 53.649 53.649 54.998 -1.349 RESID 267 (N): CB 37.770 37.770 37.707 0.063 RESID 267 (N): H 8.292 8.292 8.869 -0.577 RESID 268 (L): N 118.978 118.978 123.408 -4.430 RESID 268 (L): HA 4.108 4.108 4.127 -0.019 RESID 268 (L): CA 53.461 53.461 55.012 -1.551 RESID 268 (L): CB 42.731 42.731 41.145 1.586 RESID 268 (L): H 9.053 9.053 7.661 1.392 RESID 269 (P): HA 4.446 4.446 4.657 -0.211 RESID 269 (P): C 178.123 178.123 177.951 0.172 RESID 269 (P): CA 62.348 62.348 62.009 0.339 RESID 269 (P): CB 31.766 31.766 32.782 -1.016 RESID 270 (A): N 126.727 126.727 122.031 4.696 RESID 270 (A): HA 3.971 3.971 4.077 -0.105 RESID 270 (A): C 177.118 177.118 179.627 -2.509 RESID 270 (A): CA 54.690 54.690 54.827 -0.137 RESID 270 (A): CB 18.042 18.042 18.256 -0.214 RESID 270 (A): H 8.991 8.991 8.627 0.364 RESID 271 (S): N 108.301 108.301 112.750 -4.449 RESID 271 (S): HA 4.171 4.171 4.252 -0.081 RESID 271 (S): C 175.441 175.441 174.172 1.269 RESID 271 (S): CA 58.570 58.570 59.562 -0.992 RESID 271 (S): CB 62.829 62.829 63.291 -0.462 RESID 271 (S): H 7.685 7.685 8.137 -0.452 RESID 272 (V): N 123.305 123.305 122.837 0.468 RESID 272 (V): HA 3.777 3.777 4.290 -0.513 RESID 272 (V): C 174.279 174.279 173.751 0.528 RESID 272 (V): CA 63.763 63.763 59.943 3.821 RESID 272 (V): CB 31.343 31.343 32.239 -0.896 RESID 272 (V): H 7.331 7.331 7.496 -0.165 RESID 273 (N): N 126.197 126.197 125.544 0.653 RESID 273 (N): HA 4.975 4.975 4.781 0.194 RESID 273 (N): C 176.019 176.019 176.467 -0.448 RESID 273 (N): CA 50.787 50.787 53.541 -2.754 RESID 273 (N): CB 39.270 39.270 39.228 0.042 RESID 273 (N): H 7.378 7.378 7.912 -0.534 RESID 274 (W): N 118.287 118.287 121.462 -3.175 RESID 274 (W): HA 3.981 3.981 4.208 -0.227 RESID 274 (W): C 176.644 176.644 176.995 -0.351 RESID 274 (W): CA 61.017 61.017 60.594 0.422 RESID 274 (W): CB 27.390 27.390 28.850 -1.460 RESID 274 (W): H 8.812 8.812 8.934 -0.122 RESID 275 (Q): N 122.205 122.205 118.127 4.078 RESID 275 (Q): HA 3.179 3.179 3.018 0.161 RESID 275 (Q): C 177.836 177.836 178.219 -0.383 RESID 275 (Q): CA 59.238 59.238 58.386 0.852 RESID 275 (Q): CB 27.180 27.180 26.882 0.298 RESID 275 (Q): H 6.826 6.826 8.019 -1.193 RESID 276 (A): N 122.157 122.157 122.073 0.084 RESID 276 (A): HA 4.154 4.154 4.090 0.064 RESID 276 (A): C 179.907 179.907 179.709 0.198 RESID 276 (A): CA 54.336 54.336 54.387 -0.051 RESID 276 (A): CB 18.551 18.551 17.899 0.652 RESID 276 (A): H 7.716 7.716 7.429 0.287 RESID 277 (L): N 119.644 119.644 119.958 -0.314 RESID 277 (L): HA 3.930 3.930 4.012 -0.082 RESID 277 (L): C 178.144 178.144 178.393 -0.249 RESID 277 (L): CA 57.713 57.713 57.830 -0.117 RESID 277 (L): CB 41.636 41.636 41.956 -0.320 RESID 277 (L): H 8.380 8.380 8.221 0.159 RESID 278 (K): N 118.856 118.856 119.103 -0.247 RESID 278 (K): HA 3.649 3.649 3.984 -0.335 RESID 278 (K): C 177.396 177.396 178.350 -0.954 RESID 278 (K): CA 60.681 60.681 59.523 1.158 RESID 278 (K): CB 32.020 32.020 31.979 0.041 RESID 278 (K): H 8.093 8.093 8.052 0.041 RESID 279 (D): N 117.543 117.543 119.781 -2.238 RESID 279 (D): HA 4.394 4.394 4.402 -0.008 RESID 279 (D): C 178.768 178.768 178.520 0.248 RESID 279 (D): CA 57.440 57.440 56.943 0.497 RESID 279 (D): CB 40.328 40.328 40.538 -0.210 RESID 279 (D): H 7.878 7.878 7.797 0.081 RESID 280 (I): N 119.942 119.942 118.841 1.101 RESID 280 (I): HA 3.713 3.713 3.475 0.238 RESID 280 (I): C 178.626 178.626 177.284 1.342 RESID 280 (I): CA 64.997 64.997 64.916 0.081 RESID 280 (I): CB 38.933 38.933 37.466 1.467 RESID 280 (I): H 8.019 8.019 7.399 0.620 RESID 281 (F): N 117.034 117.034 116.290 0.744 RESID 281 (F): HA 4.046 4.046 4.803 -0.757 RESID 281 (F): C 177.395 177.395 178.338 -0.943 RESID 281 (F): CA 61.843 61.843 58.903 2.940 RESID 281 (F): CB 39.057 39.057 38.916 0.140 RESID 281 (F): H 7.797 7.797 7.405 0.392 RESID 282 (K): N 120.974 120.974 122.018 -1.044 RESID 282 (K): HA 5.024 5.024 4.410 0.614 RESID 282 (K): CA 57.912 57.912 58.959 -1.047 RESID 282 (K): CB 31.334 31.334 31.804 -0.470 RESID 282 (K): H 8.570 8.570 8.140 0.430 RESID 283 (E): HA 4.251 4.251 4.141 0.110 RESID 283 (E): C 177.719 177.719 177.995 -0.276 RESID 283 (E): CA 58.107 58.107 58.538 -0.431 RESID 283 (E): CB 29.676 29.676 28.934 0.742 RESID 284 (C): N 115.390 115.390 118.040 -2.650 RESID 284 (C): HA 4.380 4.380 4.170 0.210 RESID 284 (C): C 172.561 172.561 175.905 -3.344 RESID 284 (C): CA 59.478 59.478 60.304 -0.826 RESID 284 (C): CB 28.969 28.969 28.323 0.645 RESID 284 (C): H 8.256 8.256 8.038 0.218 RESID 285 (G): N 104.599 104.599 108.407 -3.808 RESID 285 (G): C 171.719 171.719 173.180 -1.461 RESID 285 (G): CA 44.256 44.256 45.190 -0.933 RESID 285 (G): H 7.442 7.442 8.285 -0.843 RESID 286 (N): N 115.645 115.645 117.515 -1.870 RESID 286 (N): HA 4.846 4.846 5.037 -0.191 RESID 286 (N): C 175.699 175.699 173.287 2.412 RESID 286 (N): CA 53.958 53.958 51.847 2.111 RESID 286 (N): CB 38.340 38.340 41.239 -2.899 RESID 286 (N): H 8.269 8.269 8.050 0.219 RESID 287 (V): N 127.952 127.952 117.901 10.051 RESID 287 (V): HA 3.695 3.695 4.514 -0.819 RESID 287 (V): C 175.170 175.170 175.541 -0.371 RESID 287 (V): CA 62.414 62.414 61.332 1.082 RESID 287 (V): CB 33.631 33.631 34.755 -1.124 RESID 287 (V): H 8.543 8.543 8.462 0.081 RESID 288 (A): N 131.483 131.483 131.336 0.147 RESID 288 (A): HA 3.997 3.997 4.156 -0.159 RESID 288 (A): C 177.456 177.456 176.827 0.629 RESID 288 (A): CA 53.564 53.564 53.349 0.215 RESID 288 (A): CB 18.061 18.061 19.102 -1.041 RESID 288 (A): H 8.655 8.655 7.985 0.670 RESID 289 (H): N 114.051 114.051 113.975 0.076 RESID 289 (H): HA 4.488 4.488 4.606 -0.118 RESID 289 (H): C 171.348 171.348 172.578 -1.230 RESID 289 (H): CA 55.454 55.454 56.106 -0.652 RESID 289 (H): CB 32.093 32.093 32.291 -0.198 RESID 289 (H): H 7.212 7.212 8.121 -0.909 RESID 290 (A): N 124.846 124.846 125.668 -0.822 RESID 290 (A): HA 5.005 5.005 4.283 0.722 RESID 290 (A): C 174.099 174.099 174.932 -0.833 RESID 290 (A): CA 51.062 51.062 51.940 -0.878 RESID 290 (A): CB 22.636 22.636 22.194 0.442 RESID 290 (A): H 7.907 7.907 7.791 0.116 RESID 291 (D): N 118.737 118.737 119.192 -0.455 RESID 291 (D): HA 4.819 4.819 4.601 0.218 RESID 291 (D): C 173.359 173.359 173.860 -0.501 RESID 291 (D): CA 53.586 53.586 53.743 -0.157 RESID 291 (D): CB 45.457 45.457 44.363 1.094 RESID 291 (D): H 8.679 8.679 8.663 0.016 RESID 292 (V): N 120.248 120.248 114.282 5.966 RESID 292 (V): HA 4.343 4.343 4.324 0.019 RESID 292 (V): C 175.184 175.184 174.237 0.947 RESID 292 (V): CA 61.907 61.907 61.516 0.391 RESID 292 (V): CB 35.015 35.015 33.954 1.061 RESID 292 (V): H 7.817 7.817 8.058 -0.241 RESID 293 (E): N 129.140 129.140 124.042 5.098 RESID 293 (E): HA 4.172 4.172 4.441 -0.269 RESID 293 (E): C 174.799 174.799 176.052 -1.253 RESID 293 (E): CA 57.115 57.115 56.432 0.683 RESID 293 (E): CB 29.614 29.614 29.992 -0.379 RESID 293 (E): H 8.873 8.873 8.562 0.311 RESID 294 (L): N 126.161 126.161 125.153 1.008 RESID 294 (L): HA 5.005 5.005 4.792 0.213 RESID 294 (L): C 177.922 177.922 177.449 0.473 RESID 294 (L): CA 52.857 52.857 53.132 -0.275 RESID 294 (L): CB 44.511 44.511 43.682 0.829 RESID 294 (L): H 8.577 8.577 8.495 0.082 RESID 295 (D): N 121.816 121.816 120.365 1.451 RESID 295 (D): HA 4.617 4.617 4.492 0.125 RESID 295 (D): C 178.594 178.594 178.362 0.232 RESID 295 (D): CA 52.092 52.092 55.198 -3.106 RESID 295 (D): CB 40.970 40.970 42.841 -1.871 RESID 295 (D): H 8.946 8.946 8.336 0.610 RESID 296 (G): N 105.753 105.753 111.962 -6.209 RESID 296 (G): C 174.888 174.888 175.189 -0.301 RESID 296 (G): CA 46.632 46.632 46.193 0.439 RESID 296 (G): H 8.620 8.620 8.773 -0.153 RESID 297 (D): N 119.386 119.386 120.194 -0.808 RESID 297 (D): HA 4.892 4.892 4.680 0.212 RESID 297 (D): C 176.510 176.510 176.788 -0.278 RESID 297 (D): CA 53.998 53.998 54.361 -0.362 RESID 297 (D): CB 41.832 41.832 41.340 0.492 RESID 297 (D): H 8.382 8.382 8.106 0.276 RESID 298 (G): N 108.803 108.803 109.039 -0.236 RESID 298 (G): C 173.448 173.448 174.646 -1.198 RESID 298 (G): CA 45.954 45.954 46.151 -0.198 RESID 298 (G): H 8.296 8.296 8.235 0.061 RESID 299 (V): N 123.791 123.791 119.757 4.034 RESID 299 (V): HA 4.010 4.010 4.048 -0.038 RESID 299 (V): C 175.904 175.904 176.355 -0.451 RESID 299 (V): CA 61.718 61.718 63.820 -2.102 RESID 299 (V): CB 32.150 32.150 32.423 -0.273 RESID 299 (V): H 8.371 8.371 8.167 0.204 RESID 300 (S): N 119.975 119.975 109.994 9.981 RESID 300 (S): HA 4.707 4.707 4.705 0.002 RESID 300 (S): C 177.741 177.741 173.318 4.423 RESID 300 (S): CA 58.471 58.471 57.600 0.871 RESID 300 (S): CB 63.660 63.660 63.924 -0.264 RESID 300 (S): H 8.660 8.660 7.749 0.911 RESID 301 (T): N 117.522 117.522 114.251 3.271 RESID 301 (T): HA 4.457 4.457 4.507 -0.050 RESID 301 (T): C 176.867 176.867 175.279 1.588 RESID 301 (T): CA 62.090 62.090 62.332 -0.242 RESID 301 (T): CB 70.195 70.195 69.892 0.303 RESID 301 (T): H 8.780 8.780 8.636 0.144 RESID 302 (G): N 111.817 111.817 111.531 0.286 RESID 302 (G): C 172.472 172.472 174.329 -1.857 RESID 302 (G): CA 45.221 45.221 45.509 -0.288 RESID 302 (G): H 9.374 9.374 8.397 0.977 RESID 303 (S): N 113.609 113.609 120.085 -6.476 RESID 303 (S): HA 5.783 5.783 4.487 1.296 RESID 303 (S): C 172.913 172.913 174.421 -1.508 RESID 303 (S): CA 56.175 56.175 59.090 -2.914 RESID 303 (S): CB 65.255 65.255 63.437 1.818 RESID 303 (S): H 7.446 7.446 7.854 -0.408 RESID 304 (G): N 110.511 110.511 113.307 -2.796 RESID 304 (G): C 172.114 172.114 172.382 -0.268 RESID 304 (G): CA 45.456 45.456 45.801 -0.345 RESID 304 (G): H 9.372 9.372 8.830 0.542 RESID 305 (T): N 114.043 114.043 114.087 -0.044 RESID 305 (T): HA 5.370 5.370 5.408 -0.038 RESID 305 (T): C 173.358 173.358 173.772 -0.414 RESID 305 (T): CA 60.382 60.382 60.362 0.020 RESID 305 (T): CB 72.058 72.058 72.016 0.042 RESID 305 (T): H 8.749 8.749 8.301 0.448 RESID 306 (V): N 121.878 121.878 117.091 4.787 RESID 306 (V): HA 4.334 4.334 4.541 -0.207 RESID 306 (V): C 173.782 173.782 174.267 -0.485 RESID 306 (V): CA 60.893 60.893 59.801 1.092 RESID 306 (V): CB 34.654 34.654 34.437 0.217 RESID 306 (V): H 8.296 8.296 8.938 -0.642 RESID 307 (S): N 119.963 119.963 118.446 1.517 RESID 307 (S): HA 5.085 5.085 4.915 0.170 RESID 307 (S): C 173.704 173.704 174.025 -0.321 RESID 307 (S): CA 55.881 55.881 58.875 -2.994 RESID 307 (S): CB 64.821 64.821 64.163 0.658 RESID 307 (S): H 8.612 8.612 8.235 0.377 RESID 308 (F): N 122.794 122.794 121.193 1.601 RESID 308 (F): HA 4.849 4.849 4.383 0.466 RESID 308 (F): C 175.685 175.685 175.938 -0.253 RESID 308 (F): CA 57.582 57.582 57.062 0.520 RESID 308 (F): CB 42.226 42.226 41.997 0.229 RESID 308 (F): H 8.774 8.774 8.512 0.262 RESID 309 (Y): N 118.692 118.692 120.737 -2.045 RESID 309 (Y): HA 4.360 4.360 4.260 0.100 RESID 309 (Y): C 175.916 175.916 175.773 0.143 RESID 309 (Y): CA 61.346 61.346 60.007 1.339 RESID 309 (Y): CB 38.808 38.808 38.772 0.036 RESID 309 (Y): H 8.017 8.017 7.968 0.049 RESID 310 (D): N 119.062 119.062 115.797 3.265 RESID 310 (D): HA 5.041 5.041 4.810 0.231 RESID 310 (D): C 176.836 176.836 176.933 -0.097 RESID 310 (D): CA 52.683 52.683 53.257 -0.574 RESID 310 (D): CB 44.104 44.104 41.977 2.127 RESID 310 (D): H 8.624 8.624 7.768 0.856 RESID 311 (I): N 127.591 127.591 122.109 5.482 RESID 311 (I): HA 4.000 4.000 3.712 0.288 RESID 311 (I): C 176.573 176.573 176.776 -0.203 RESID 311 (I): CA 62.739 62.739 64.739 -2.000 RESID 311 (I): CB 38.342 38.342 38.469 -0.127 RESID 311 (I): H 8.715 8.715 8.618 0.097 RESID 312 (K): N 122.127 122.127 117.556 4.571 RESID 312 (K): HA 4.099 4.099 3.840 0.259 RESID 312 (K): C 179.385 179.385 178.236 1.149 RESID 312 (K): CA 59.436 59.436 58.758 0.678 RESID 312 (K): CB 31.522 31.522 30.941 0.581 RESID 312 (K): H 8.771 8.771 8.116 0.655 RESID 313 (D): N 120.462 120.462 119.466 0.996 RESID 313 (D): HA 4.318 4.318 4.682 -0.364 RESID 313 (D): C 176.665 176.665 178.146 -1.481 RESID 313 (D): CA 56.269 56.269 56.828 -0.559 RESID 313 (D): CB 40.393 40.393 41.096 -0.703 RESID 313 (D): H 7.497 7.497 7.885 -0.388 RESID 314 (L): N 120.966 120.966 120.232 0.734 RESID 314 (L): HA 3.323 3.323 3.493 -0.170 RESID 314 (L): C 178.254 178.254 178.419 -0.165 RESID 314 (L): CA 58.940 58.940 58.843 0.097 RESID 314 (L): CB 40.961 40.961 41.458 -0.497 RESID 314 (L): H 6.796 6.796 7.641 -0.845 RESID 315 (H): N 116.437 116.437 115.929 0.508 RESID 315 (H): HA 4.218 4.218 4.232 -0.014 RESID 315 (H): C 178.165 178.165 177.959 0.206 RESID 315 (H): CA 59.444 59.444 58.456 0.988 RESID 315 (H): CB 29.267 29.267 29.465 -0.198 RESID 315 (H): H 7.763 7.763 7.550 0.213 RESID 316 (R): N 119.648 119.648 119.385 0.263 RESID 316 (R): HA 4.077 4.077 4.145 -0.068 RESID 316 (R): C 178.106 178.106 178.623 -0.517 RESID 316 (R): CA 59.167 59.167 58.809 0.358 RESID 316 (R): CB 30.209 30.209 30.130 0.079 RESID 316 (R): H 7.535 7.535 7.639 -0.104 RESID 317 (A): N 122.271 122.271 123.862 -1.591 RESID 317 (A): HA 4.664 4.664 4.362 0.302 RESID 317 (A): C 179.631 179.631 179.672 -0.041 RESID 317 (A): CA 55.333 55.333 55.087 0.246 RESID 317 (A): CB 19.326 19.326 18.863 0.463 RESID 317 (A): H 8.093 8.093 8.513 -0.420 RESID 318 (I): N 117.899 117.899 117.593 0.306 RESID 318 (I): HA 3.546 3.546 3.858 -0.312 RESID 318 (I): C 177.860 177.860 177.696 0.164 RESID 318 (I): CA 65.722 65.722 63.829 1.893 RESID 318 (I): CB 38.656 38.656 37.427 1.229 RESID 318 (I): H 7.856 7.856 8.735 -0.879 RESID 319 (E): N 117.559 117.559 118.002 -0.443 RESID 319 (E): HA 3.981 3.981 4.215 -0.234 RESID 319 (E): C 178.569 178.569 177.347 1.222 RESID 319 (E): CA 59.117 59.117 58.210 0.907 RESID 319 (E): CB 29.743 29.743 29.516 0.227 RESID 319 (E): H 7.751 7.751 7.902 -0.151 RESID 320 (K): N 115.932 115.932 118.942 -3.010 RESID 320 (K): HA 3.954 3.954 4.049 -0.095 RESID 320 (K): C 178.029 178.029 177.762 0.267 RESID 320 (K): CA 58.287 58.287 58.157 0.130 RESID 320 (K): CB 33.204 33.204 33.110 0.094 RESID 320 (K): H 8.138 8.138 7.568 0.570 RESID 321 (Y): N 111.650 111.650 114.136 -2.486 RESID 321 (Y): HA 4.641 4.641 4.561 0.080 RESID 321 (Y): C 176.952 176.952 175.183 1.769 RESID 321 (Y): CA 60.163 60.163 58.410 1.754 RESID 321 (Y): CB 39.407 39.407 39.556 -0.149 RESID 321 (Y): H 8.026 8.026 8.025 0.001 RESID 322 (N): N 118.891 118.891 119.625 -0.734 RESID 322 (N): HA 4.715 4.715 4.669 0.046 RESID 322 (N): C 176.755 176.755 176.741 0.014 RESID 322 (N): CA 56.550 56.550 54.527 2.023 RESID 322 (N): CB 38.690 38.690 38.060 0.630 RESID 322 (N): H 8.280 8.280 7.552 0.728 RESID 323 (G): N 117.951 117.951 114.767 3.184 RESID 323 (G): C 173.038 173.038 173.524 -0.486 RESID 323 (G): CA 45.729 45.729 45.269 0.460 RESID 323 (G): H 8.985 8.985 8.975 0.010 RESID 324 (Y): N 124.372 124.372 123.190 1.182 RESID 324 (Y): HA 4.426 4.426 4.661 -0.235 RESID 324 (Y): C 174.379 174.379 174.302 0.077 RESID 324 (Y): CA 58.062 58.062 56.887 1.175 RESID 324 (Y): CB 41.386 41.386 40.038 1.348 RESID 324 (Y): H 7.914 7.914 7.688 0.226 RESID 325 (S): N 120.876 120.876 122.308 -1.432 RESID 325 (S): HA 5.384 5.384 5.187 0.197 RESID 325 (S): C 173.776 173.776 173.662 0.114 RESID 325 (S): CA 56.680 56.680 57.072 -0.392 RESID 325 (S): CB 64.167 64.167 64.216 -0.049 RESID 325 (S): H 7.632 7.632 8.137 -0.505 RESID 326 (I): N 124.535 124.535 124.195 0.340 RESID 326 (I): HA 4.321 4.321 4.154 0.167 RESID 326 (I): C 174.606 174.606 174.956 -0.350 RESID 326 (I): CA 59.740 59.740 61.288 -1.548 RESID 326 (I): CB 40.124 40.124 38.974 1.151 RESID 326 (I): H 8.808 8.808 7.932 0.876 RESID 327 (E): N 124.750 124.750 123.228 1.522 RESID 327 (E): HA 3.776 3.776 4.011 -0.235 RESID 327 (E): C 175.857 175.857 175.362 0.495 RESID 327 (E): CA 57.053 57.053 56.650 0.403 RESID 327 (E): CB 27.724 27.724 29.268 -1.544 RESID 327 (E): H 9.208 9.208 8.796 0.412 RESID 328 (G): N 104.063 104.063 105.563 -1.500 RESID 328 (G): C 173.704 173.704 173.163 0.541 RESID 328 (G): CA 45.264 45.264 44.864 0.400 RESID 328 (G): H 8.218 8.218 7.864 0.354 RESID 329 (N): N 122.740 122.740 118.892 3.848 RESID 329 (N): HA 4.741 4.741 5.024 -0.283 RESID 329 (N): C 173.952 173.952 175.823 -1.871 RESID 329 (N): CA 51.900 51.900 52.711 -0.811 RESID 329 (N): CB 38.606 38.606 39.863 -1.257 RESID 329 (N): H 8.177 8.177 8.411 -0.234 RESID 330 (V): N 122.449 122.449 115.155 7.294 RESID 330 (V): HA 4.182 4.182 4.083 0.099 RESID 330 (V): C 176.850 176.850 175.265 1.585 RESID 330 (V): CA 62.411 62.411 62.814 -0.403 RESID 330 (V): CB 31.616 31.616 32.333 -0.717 RESID 330 (V): H 8.486 8.486 8.131 0.355 RESID 331 (L): N 128.505 128.505 125.328 3.177 RESID 331 (L): HA 4.595 4.595 4.965 -0.370 RESID 331 (L): C 176.869 176.869 175.674 1.195 RESID 331 (L): CA 55.864 55.864 54.432 1.432 RESID 331 (L): CB 42.605 42.605 44.286 -1.681 RESID 331 (L): H 9.306 9.306 8.771 0.535 RESID 332 (D): N 123.937 123.937 124.662 -0.725 RESID 332 (D): HA 5.207 5.207 5.072 0.135 RESID 332 (D): C 175.510 175.510 174.110 1.400 RESID 332 (D): CA 52.698 52.698 52.342 0.357 RESID 332 (D): CB 43.615 43.615 44.869 -1.254 RESID 332 (D): H 8.046 8.046 8.480 -0.434 RESID 333 (V): N 125.781 125.781 121.335 4.446 RESID 333 (V): HA 5.108 5.108 4.970 0.138 RESID 333 (V): C 173.920 173.920 175.175 -1.255 RESID 333 (V): CA 61.360 61.360 61.291 0.069 RESID 333 (V): CB 34.667 34.667 34.596 0.071 RESID 333 (V): H 8.849 8.849 8.506 0.343 RESID 334 (K): N 123.704 123.704 126.925 -3.221 RESID 334 (K): HA 4.779 4.779 4.861 -0.082 RESID 334 (K): C 175.297 175.297 175.202 0.095 RESID 334 (K): CA 54.057 54.057 54.435 -0.378 RESID 334 (K): CB 37.317 37.317 36.936 0.381 RESID 334 (K): H 8.488 8.488 8.989 -0.501 RESID 335 (S): N 115.337 115.337 116.978 -1.641 RESID 335 (S): HA 4.561 4.561 4.558 0.003 RESID 335 (S): C 175.109 175.109 174.943 0.166 RESID 335 (S): CA 58.691 58.691 57.913 0.778 RESID 335 (S): CB 63.513 63.513 64.402 -0.889 RESID 335 (S): H 8.855 8.855 8.313 0.541 RESID 336 (K): N 126.504 126.504 120.088 6.416 RESID 336 (K): HA 4.183 4.183 4.148 0.035 RESID 336 (K): C 176.453 176.453 177.164 -0.711 RESID 336 (K): CA 57.761 57.761 56.744 1.017 RESID 336 (K): CB 33.776 33.776 32.897 0.880 RESID 336 (K): H 8.593 8.593 8.559 0.034 RESID 337 (E): N 121.885 121.885 120.162 1.723 RESID 337 (E): HA 4.398 4.398 4.121 0.277 RESID 337 (E): C 176.505 176.505 177.213 -0.708 RESID 337 (E): CA 56.377 56.377 58.178 -1.801 RESID 337 (E): CB 30.428 30.428 30.071 0.357 RESID 337 (E): H 8.559 8.559 8.564 -0.005 RESID 338 (S): N 117.544 117.544 112.000 5.544 RESID 338 (S): HA 4.468 4.468 4.550 -0.082 RESID 338 (S): C 174.613 174.613 172.332 2.281 RESID 338 (S): CA 58.407 58.407 57.678 0.729 RESID 338 (S): CB 63.833 63.833 64.155 -0.322 RESID 338 (S): H 8.395 8.395 7.751 0.644 RESID 339 (V): N 121.396 121.396 122.635 -1.239 RESID 339 (V): HA 4.096 4.096 4.304 -0.208 RESID 339 (V): C 175.875 175.875 174.397 1.478 RESID 339 (V): CA 62.414 62.414 62.089 0.325 RESID 339 (V): CB 32.530 32.530 33.694 -1.164 RESID 339 (V): H 8.101 8.101 8.356 -0.255 RESID 340 (H): N 122.057 122.057 126.022 -3.965 RESID 340 (H): HA 4.697 4.697 4.598 0.099 RESID 340 (H): CA 55.454 55.454 56.960 -1.506 RESID 340 (H): CB 29.823 29.823 30.339 -0.516 RESID 340 (H): H 8.418 8.418 8.531 -0.113 RESID 341 (N): HA 4.690 4.690 4.615 0.075 RESID 341 (N): CA 53.004 53.004 52.885 0.120 RESID 341 (N): CB 38.889 38.889 40.577 -1.688 RESID 341 (N): H 8.230 8.230 8.479 -0.249 RESID 342 (H): N 114.997 114.997 119.750 -4.753 RESID 342 (H): HA 4.689 4.689 5.042 -0.353 RESID 342 (H): C 174.685 174.685 173.470 1.215 RESID 342 (H): CA 56.000 56.000 55.485 0.515 RESID 342 (H): CB 29.497 29.497 32.017 -2.520 RESID 342 (H): H 7.931 7.931 8.591 -0.660 RESID 343 (S): N 117.719 117.719 116.276 1.443 RESID 343 (S): HA 4.713 4.713 4.524 0.189 RESID 343 (S): C 174.201 174.201 174.172 0.029 RESID 343 (S): CA 58.170 58.170 57.745 0.425 RESID 343 (S): CB 64.034 64.034 65.278 -1.244 RESID 343 (S): H 8.453 8.453 8.444 0.009 RESID 344 (D): N 122.534 122.534 121.797 0.737 RESID 344 (D): HA 4.620 4.620 4.584 0.036 RESID 344 (D): C 176.646 176.646 177.188 -0.542 RESID 344 (D): CA 54.865 54.865 54.933 -0.068 RESID 344 (D): CB 41.186 41.186 40.818 0.368 RESID 344 (D): H 8.493 8.493 8.644 -0.151 RESID 345 (G): N 108.984 108.984 109.094 -0.110 RESID 345 (G): C 174.009 174.009 173.858 0.151 RESID 345 (G): CA 45.311 45.311 45.264 0.047 RESID 345 (G): H 8.333 8.333 8.015 0.318 RESID 346 (D): N 120.258 120.258 117.860 2.398 RESID 346 (D): HA 4.625 4.625 4.676 -0.051 RESID 346 (D): C 176.036 176.036 174.448 1.588 RESID 346 (D): CA 54.404 54.404 53.121 1.283 RESID 346 (D): CB 41.245 41.245 41.627 -0.382 RESID 346 (D): H 8.184 8.184 7.817 0.367 RESID 347 (D): N 120.309 120.309 117.810 2.499 RESID 347 (D): HA 4.620 4.620 4.707 -0.087 RESID 347 (D): C 176.037 176.037 175.946 0.091 RESID 347 (D): CA 54.339 54.339 53.400 0.939 RESID 347 (D): CB 40.920 40.920 40.847 0.073 RESID 347 (D): H 8.366 8.366 8.358 0.008 RESID 348 (V): N 119.000 119.000 121.314 -2.314 RESID 348 (V): HA 4.131 4.131 3.921 0.210 RESID 348 (V): C 175.657 175.657 175.272 0.385 RESID 348 (V): CA 62.011 62.011 64.150 -2.139 RESID 348 (V): CB 32.924 32.924 32.479 0.445 RESID 348 (V): H 7.953 7.953 8.312 -0.359 RESID 349 (D): N 123.953 123.953 126.741 -2.788 RESID 349 (D): HA 4.627 4.627 4.760 -0.133 RESID 349 (D): C 175.592 175.592 174.560 1.032 RESID 349 (D): CA 54.263 54.263 53.576 0.687 RESID 349 (D): CB 41.188 41.188 41.773 -0.585 RESID 349 (D): H 8.389 8.389 8.345 0.044 RESID 350 (I): N 122.861 122.861 125.629 -2.768 RESID 350 (I): HA 4.444 4.444 4.468 -0.024 RESID 350 (I): CA 58.382 58.382 59.921 -1.539 RESID 350 (I): CB 38.699 38.699 38.538 0.161 RESID 350 (I): H 8.039 8.039 8.480 -0.441 RESID 351 (P): HA 4.410 4.410 4.631 -0.221 RESID 351 (P): C 176.898 176.898 175.478 1.420 RESID 351 (P): CA 63.021 63.021 62.567 0.454 RESID 351 (P): CB 32.127 32.127 32.529 -0.402 RESID 352 (M): N 121.346 121.346 120.112 1.234 RESID 352 (M): HA 4.477 4.477 4.787 -0.310 RESID 352 (M): C 176.030 176.030 173.807 2.223 RESID 352 (M): CA 55.216 55.216 55.181 0.035 RESID 352 (M): CB 33.310 33.310 35.119 -1.809 RESID 352 (M): H 8.498 8.498 8.801 -0.303 RESID 353 (D): N 121.843 121.843 121.521 0.322 RESID 353 (D): HA 4.620 4.620 5.058 -0.438 RESID 353 (D): C 175.777 175.777 173.940 1.837 RESID 353 (D): CA 54.312 54.312 53.714 0.598 RESID 353 (D): CB 41.331 41.331 43.672 -2.341 RESID 353 (D): H 8.370 8.370 8.754 -0.384 RESID 354 (D): N 121.165 121.165 120.841 0.324 RESID 354 (D): HA 4.629 4.629 4.808 -0.179 RESID 354 (D): C 176.066 176.066 174.824 1.242 RESID 354 (D): CA 53.996 53.996 54.880 -0.884 RESID 354 (D): CB 41.084 41.084 42.120 -1.036 RESID 354 (D): H 8.337 8.337 8.456 -0.119 RESID 355 (S): N 117.366 117.366 119.718 -2.352 RESID 355 (S): HA 4.696 4.696 4.900 -0.204 RESID 355 (S): CA 56.639 56.639 55.797 0.842 RESID 355 (S): CB 63.179 63.179 64.077 -0.898 RESID 355 (S): H 8.238 8.238 8.513 -0.275 RESID 356 (P): HA 4.484 4.484 4.460 0.024 RESID 356 (P): C 176.944 176.944 175.934 1.010 RESID 356 (P): CA 63.156 63.156 62.659 0.497 RESID 356 (P): CB 32.041 32.041 30.434 1.607 RESID 357 (V): N 120.070 120.070 122.112 -2.042 RESID 357 (V): HA 4.129 4.129 4.003 0.126 RESID 357 (V): C 175.274 175.274 175.189 0.085 RESID 357 (V): CA 62.292 62.292 63.526 -1.234 RESID 357 (V): CB 32.704 32.704 32.848 -0.144 RESID 357 (V): H 8.255 8.255 8.176 0.079 N HA C CA CB H RESID 262 (E): 1.064 0.191 1.691 -0.702 0.179 0.808 RESID 263 (V): -2.355 0.232 0.455 -0.660 -0.957 0.009 RESID 264 (I): -1.971 0.185 -1.103 -2.194 1.410 0.275 RESID 265 (V): 6.462 -0.136 -0.515 -0.361 -1.052 -0.193 RESID 266 (K): -2.322 0.415 0.140 -0.621 -0.643 0.461 RESID 267 (N): 0.817 0.024 0.898 -1.349 0.063 -0.577 RESID 268 (L): -4.430 -0.019 ----- -1.551 1.586 1.392 RESID 269 (P): ----- -0.211 0.172 0.339 -1.016 ----- RESID 270 (A): 4.696 -0.105 -2.509 -0.137 -0.214 0.364 RESID 271 (S): -4.449 -0.081 1.269 -0.992 -0.462 -0.452 RESID 272 (V): 0.468 -0.513 0.528 3.821 -0.896 -0.165 RESID 273 (N): 0.653 0.194 -0.448 -2.754 0.042 -0.534 RESID 274 (W): -3.175 -0.227 -0.351 0.422 -1.460 -0.122 RESID 275 (Q): 4.078 0.161 -0.383 0.852 0.298 -1.193 RESID 276 (A): 0.084 0.064 0.198 -0.051 0.652 0.287 RESID 277 (L): -0.314 -0.082 -0.249 -0.117 -0.320 0.159 RESID 278 (K): -0.247 -0.335 -0.954 1.158 0.041 0.041 RESID 279 (D): -2.238 -0.008 0.248 0.497 -0.210 0.081 RESID 280 (I): 1.101 0.238 1.342 0.081 1.467 0.620 RESID 281 (F): 0.744 -0.757 -0.943 2.940 0.140 0.392 RESID 282 (K): -1.044 0.614 ----- -1.047 -0.470 0.430 RESID 283 (E): ----- 0.110 -0.276 -0.431 0.742 ----- RESID 284 (C): -2.650 0.210 -3.344 -0.826 0.645 0.218 RESID 285 (G): -3.808 ----- -1.461 -0.933 ----- -0.843 RESID 286 (N): -1.870 -0.191 2.412 2.111 -2.899 0.219 RESID 287 (V): 10.051 -0.819 -0.371 1.082 -1.124 0.081 RESID 288 (A): 0.147 -0.159 0.629 0.215 -1.041 0.670 RESID 289 (H): 0.076 -0.118 -1.230 -0.652 -0.198 -0.909 RESID 290 (A): -0.822 0.722 -0.833 -0.878 0.442 0.116 RESID 291 (D): -0.455 0.218 -0.501 -0.157 1.094 0.016 RESID 292 (V): 5.966 0.019 0.947 0.391 1.061 -0.241 RESID 293 (E): 5.098 -0.269 -1.253 0.683 -0.379 0.311 RESID 294 (L): 1.008 0.213 0.473 -0.275 0.829 0.082 RESID 295 (D): 1.451 0.125 0.232 -3.106 -1.871 0.610 RESID 296 (G): -6.209 ----- -0.301 0.439 ----- -0.153 RESID 297 (D): -0.808 0.212 -0.278 -0.362 0.492 0.276 RESID 298 (G): -0.236 ----- -1.198 -0.198 ----- 0.061 RESID 299 (V): 4.034 -0.038 -0.451 -2.102 -0.273 0.204 RESID 300 (S): 9.981 0.002 4.423 0.871 -0.264 0.911 RESID 301 (T): 3.271 -0.050 1.588 -0.242 0.303 0.144 RESID 302 (G): 0.286 ----- -1.857 -0.288 ----- 0.977 RESID 303 (S): -6.476 1.296 -1.508 -2.914 1.818 -0.408 RESID 304 (G): -2.796 ----- -0.268 -0.345 ----- 0.542 RESID 305 (T): -0.044 -0.038 -0.414 0.020 0.042 0.448 RESID 306 (V): 4.787 -0.207 -0.485 1.092 0.217 -0.642 RESID 307 (S): 1.517 0.170 -0.321 -2.994 0.658 0.377 RESID 308 (F): 1.601 0.466 -0.253 0.520 0.229 0.262 RESID 309 (Y): -2.045 0.100 0.143 1.339 0.036 0.049 RESID 310 (D): 3.265 0.231 -0.097 -0.574 2.127 0.856 RESID 311 (I): 5.482 0.288 -0.203 -2.000 -0.127 0.097 RESID 312 (K): 4.571 0.259 1.149 0.678 0.581 0.655 RESID 313 (D): 0.996 -0.364 -1.481 -0.559 -0.703 -0.388 RESID 314 (L): 0.734 -0.170 -0.165 0.097 -0.497 -0.845 RESID 315 (H): 0.508 -0.014 0.206 0.988 -0.198 0.213 RESID 316 (R): 0.263 -0.068 -0.517 0.358 0.079 -0.104 RESID 317 (A): -1.591 0.302 -0.041 0.246 0.463 -0.420 RESID 318 (I): 0.306 -0.312 0.164 1.893 1.229 -0.879 RESID 319 (E): -0.443 -0.234 1.222 0.907 0.227 -0.151 RESID 320 (K): -3.010 -0.095 0.267 0.130 0.094 0.570 RESID 321 (Y): -2.486 0.080 1.769 1.754 -0.149 0.001 RESID 322 (N): -0.734 0.046 0.014 2.023 0.630 0.728 RESID 323 (G): 3.184 ----- -0.486 0.460 ----- 0.010 RESID 324 (Y): 1.182 -0.235 0.077 1.175 1.348 0.226 RESID 325 (S): -1.432 0.197 0.114 -0.392 -0.049 -0.505 RESID 326 (I): 0.340 0.167 -0.350 -1.548 1.151 0.876 RESID 327 (E): 1.522 -0.235 0.495 0.403 -1.544 0.412 RESID 328 (G): -1.500 ----- 0.541 0.400 ----- 0.354 RESID 329 (N): 3.848 -0.283 -1.871 -0.811 -1.257 -0.234 RESID 330 (V): 7.294 0.099 1.585 -0.403 -0.717 0.355 RESID 331 (L): 3.177 -0.370 1.195 1.432 -1.681 0.535 RESID 332 (D): -0.725 0.135 1.400 0.357 -1.254 -0.434 RESID 333 (V): 4.446 0.138 -1.255 0.069 0.071 0.343 RESID 334 (K): -3.221 -0.082 0.095 -0.378 0.381 -0.501 RESID 335 (S): -1.641 0.003 0.166 0.778 -0.889 0.541 RESID 336 (K): 6.416 0.035 -0.711 1.017 0.880 0.034 RESID 337 (E): 1.723 0.277 -0.708 -1.801 0.357 -0.005 RESID 338 (S): 5.544 -0.082 2.281 0.729 -0.322 0.644 RESID 339 (V): -1.239 -0.208 1.478 0.325 -1.164 -0.255 RESID 340 (H): -3.965 0.099 ----- -1.506 -0.516 -0.113 RESID 341 (N): ----- 0.075 ----- 0.120 -1.688 -0.249 RESID 342 (H): -4.753 -0.353 1.215 0.515 -2.520 -0.660 RESID 343 (S): 1.443 0.189 0.029 0.425 -1.244 0.009 RESID 344 (D): 0.737 0.036 -0.542 -0.068 0.368 -0.151 RESID 345 (G): -0.110 ----- 0.151 0.047 ----- 0.318 RESID 346 (D): 2.398 -0.051 1.588 1.283 -0.382 0.367 RESID 347 (D): 2.499 -0.087 0.091 0.939 0.073 0.008 RESID 348 (V): -2.314 0.210 0.385 -2.139 0.445 -0.359 RESID 349 (D): -2.788 -0.133 1.032 0.687 -0.585 0.044 RESID 350 (I): -2.768 -0.024 ----- -1.539 0.161 -0.441 RESID 351 (P): ----- -0.221 1.420 0.454 -0.402 ----- RESID 352 (M): 1.234 -0.310 2.223 0.035 -1.809 -0.303 RESID 353 (D): 0.322 -0.438 1.837 0.598 -2.341 -0.384 RESID 354 (D): 0.324 -0.179 1.242 -0.884 -1.036 -0.119 RESID 355 (S): -2.352 -0.204 ----- 0.842 -0.898 -0.275 RESID 356 (P): ----- 0.024 1.010 0.497 1.607 ----- RESID 357 (V): -2.042 0.126 0.085 -1.234 -0.144 0.079 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 91 Average Difference: -0.476 +/- 3.244 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 104 Average Difference: -0.048 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 91 Average Difference: -0.132 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 97 Average Difference: 0.037 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 89 Average Difference: 0.155 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 92 Average Difference: -0.065 +/- 0.471 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 172.311 0.957 RESID 261 (S): CA 58.056 58.056 58.239 -0.183 RESID 261 (S): CB 64.198 64.198 66.473 -2.275 RESID 262 (E): N 122.466 122.466 121.178 1.288 RESID 262 (E): HA 5.306 5.306 5.182 0.124 RESID 262 (E): C 176.146 176.146 174.522 1.624 RESID 262 (E): CA 55.340 55.340 55.843 -0.503 RESID 262 (E): CB 33.413 33.413 33.038 0.375 RESID 262 (E): H 8.517 8.517 8.497 0.020 RESID 263 (V): N 116.297 116.297 119.677 -3.380 RESID 263 (V): HA 4.961 4.961 5.074 -0.113 RESID 263 (V): C 174.278 174.278 173.719 0.559 RESID 263 (V): CA 59.126 59.126 59.655 -0.529 RESID 263 (V): CB 33.779 33.779 35.187 -1.408 RESID 263 (V): H 9.133 9.133 9.207 -0.074 RESID 264 (I): N 121.990 121.990 122.661 -0.671 RESID 264 (I): HA 4.815 4.815 4.938 -0.123 RESID 264 (I): C 174.622 174.622 175.262 -0.640 RESID 264 (I): CA 58.793 58.793 59.546 -0.753 RESID 264 (I): CB 40.049 40.049 40.249 -0.200 RESID 264 (I): H 9.118 9.118 8.951 0.167 RESID 265 (V): N 128.300 128.300 122.189 6.111 RESID 265 (V): HA 5.080 5.080 5.011 0.069 RESID 265 (V): C 173.923 173.923 175.511 -1.588 RESID 265 (V): CA 60.044 60.044 60.639 -0.595 RESID 265 (V): CB 33.882 33.882 33.447 0.435 RESID 265 (V): H 8.946 8.946 9.202 -0.256 RESID 266 (K): N 124.310 124.310 127.504 -3.194 RESID 266 (K): HA 5.244 5.244 4.703 0.541 RESID 266 (K): C 175.941 175.941 175.116 0.825 RESID 266 (K): CA 54.595 54.595 55.543 -0.948 RESID 266 (K): CB 36.287 36.287 31.847 4.440 RESID 266 (K): H 9.313 9.313 8.244 1.069 RESID 267 (N): N 114.896 114.896 114.788 0.108 RESID 267 (N): HA 4.374 4.374 4.681 -0.307 RESID 267 (N): C 176.057 176.057 174.726 1.331 RESID 267 (N): CA 53.649 53.649 53.221 0.427 RESID 267 (N): CB 37.770 37.770 39.302 -1.532 RESID 267 (N): H 8.292 8.292 8.200 0.092 RESID 268 (L): N 118.978 118.978 124.513 -5.535 RESID 268 (L): HA 4.108 4.108 4.426 -0.318 RESID 268 (L): CA 53.461 53.461 54.352 -0.891 RESID 268 (L): CB 42.731 42.731 41.616 1.115 RESID 268 (L): H 9.053 9.053 8.204 0.849 RESID 269 (P): HA 4.446 4.446 4.713 -0.267 RESID 269 (P): C 178.123 178.123 177.781 0.342 RESID 269 (P): CA 62.348 62.348 61.995 0.353 RESID 269 (P): CB 31.766 31.766 32.921 -1.155 RESID 270 (A): N 126.727 126.727 121.122 5.605 RESID 270 (A): HA 3.971 3.971 4.038 -0.067 RESID 270 (A): C 177.118 177.118 179.794 -2.676 RESID 270 (A): CA 54.690 54.690 55.015 -0.325 RESID 270 (A): CB 18.042 18.042 17.911 0.131 RESID 270 (A): H 8.991 8.991 8.701 0.290 RESID 271 (S): N 108.301 108.301 111.983 -3.682 RESID 271 (S): HA 4.171 4.171 4.307 -0.136 RESID 271 (S): C 175.441 175.441 174.513 0.928 RESID 271 (S): CA 58.570 58.570 60.151 -1.581 RESID 271 (S): CB 62.829 62.829 63.303 -0.474 RESID 271 (S): H 7.685 7.685 8.257 -0.572 RESID 272 (V): N 123.305 123.305 122.926 0.379 RESID 272 (V): HA 3.777 3.777 4.191 -0.414 RESID 272 (V): C 174.279 174.279 173.428 0.851 RESID 272 (V): CA 63.763 63.763 60.440 3.323 RESID 272 (V): CB 31.343 31.343 33.157 -1.814 RESID 272 (V): H 7.331 7.331 7.451 -0.120 RESID 273 (N): N 126.197 126.197 127.854 -1.657 RESID 273 (N): HA 4.975 4.975 4.835 0.140 RESID 273 (N): C 176.019 176.019 176.394 -0.375 RESID 273 (N): CA 50.787 50.787 53.512 -2.725 RESID 273 (N): CB 39.270 39.270 39.482 -0.212 RESID 273 (N): H 7.378 7.378 8.516 -1.138 RESID 274 (W): N 118.287 118.287 122.418 -4.131 RESID 274 (W): HA 3.981 3.981 4.320 -0.339 RESID 274 (W): C 176.644 176.644 176.892 -0.248 RESID 274 (W): CA 61.017 61.017 61.072 -0.055 RESID 274 (W): CB 27.390 27.390 29.279 -1.889 RESID 274 (W): H 8.812 8.812 8.836 -0.024 RESID 275 (Q): N 122.205 122.205 117.520 4.685 RESID 275 (Q): HA 3.179 3.179 3.095 0.084 RESID 275 (Q): C 177.836 177.836 177.380 0.456 RESID 275 (Q): CA 59.238 59.238 57.633 1.605 RESID 275 (Q): CB 27.180 27.180 26.988 0.192 RESID 275 (Q): H 6.826 6.826 8.067 -1.241 RESID 276 (A): N 122.157 122.157 123.326 -1.169 RESID 276 (A): HA 4.154 4.154 4.007 0.147 RESID 276 (A): C 179.907 179.907 179.234 0.673 RESID 276 (A): CA 54.336 54.336 54.252 0.084 RESID 276 (A): CB 18.551 18.551 18.303 0.248 RESID 276 (A): H 7.716 7.716 7.216 0.500 RESID 277 (L): N 119.644 119.644 120.065 -0.421 RESID 277 (L): HA 3.930 3.930 3.904 0.026 RESID 277 (L): C 178.144 178.144 178.375 -0.231 RESID 277 (L): CA 57.713 57.713 57.770 -0.057 RESID 277 (L): CB 41.636 41.636 41.898 -0.262 RESID 277 (L): H 8.380 8.380 8.111 0.269 RESID 278 (K): N 118.856 118.856 118.459 0.397 RESID 278 (K): HA 3.649 3.649 3.914 -0.265 RESID 278 (K): C 177.396 177.396 178.809 -1.413 RESID 278 (K): CA 60.681 60.681 59.213 1.468 RESID 278 (K): CB 32.020 32.020 31.561 0.460 RESID 278 (K): H 8.093 8.093 7.953 0.140 RESID 279 (D): N 117.543 117.543 118.242 -0.699 RESID 279 (D): HA 4.394 4.394 4.424 -0.030 RESID 279 (D): C 178.768 178.768 177.678 1.090 RESID 279 (D): CA 57.440 57.440 56.253 1.187 RESID 279 (D): CB 40.328 40.328 40.328 0.000 RESID 279 (D): H 7.878 7.878 7.548 0.330 RESID 280 (I): N 119.942 119.942 118.057 1.885 RESID 280 (I): HA 3.713 3.713 3.537 0.176 RESID 280 (I): C 178.626 178.626 177.158 1.468 RESID 280 (I): CA 64.997 64.997 63.921 1.076 RESID 280 (I): CB 38.933 38.933 37.688 1.245 RESID 280 (I): H 8.019 8.019 7.357 0.662 RESID 281 (F): N 117.034 117.034 114.620 2.414 RESID 281 (F): HA 4.046 4.046 4.456 -0.410 RESID 281 (F): C 177.395 177.395 177.129 0.266 RESID 281 (F): CA 61.843 61.843 58.419 3.424 RESID 281 (F): CB 39.057 39.057 38.962 0.095 RESID 281 (F): H 7.797 7.797 7.412 0.385 RESID 282 (K): N 120.974 120.974 121.880 -0.906 RESID 282 (K): HA 5.024 5.024 4.478 0.546 RESID 282 (K): CA 57.912 57.912 57.541 0.370 RESID 282 (K): CB 31.334 31.334 31.609 -0.275 RESID 282 (K): H 8.570 8.570 7.746 0.824 RESID 283 (E): HA 4.251 4.251 4.151 0.100 RESID 283 (E): C 177.719 177.719 177.776 -0.057 RESID 283 (E): CA 58.107 58.107 58.539 -0.432 RESID 283 (E): CB 29.676 29.676 28.928 0.748 RESID 284 (C): N 115.390 115.390 117.667 -2.277 RESID 284 (C): HA 4.380 4.380 4.235 0.145 RESID 284 (C): C 172.561 172.561 176.453 -3.892 RESID 284 (C): CA 59.478 59.478 60.197 -0.719 RESID 284 (C): CB 28.969 28.969 27.876 1.093 RESID 284 (C): H 8.256 8.256 7.897 0.359 RESID 285 (G): N 104.599 104.599 109.873 -5.274 RESID 285 (G): C 171.719 171.719 174.283 -2.564 RESID 285 (G): CA 44.256 44.256 45.790 -1.534 RESID 285 (G): H 7.442 7.442 8.415 -0.973 RESID 286 (N): N 115.645 115.645 120.525 -4.880 RESID 286 (N): HA 4.846 4.846 4.831 0.015 RESID 286 (N): C 175.699 175.699 174.050 1.649 RESID 286 (N): CA 53.958 53.958 53.160 0.798 RESID 286 (N): CB 38.340 38.340 40.015 -1.675 RESID 286 (N): H 8.269 8.269 7.896 0.373 RESID 287 (V): N 127.952 127.952 117.677 10.275 RESID 287 (V): HA 3.695 3.695 4.519 -0.824 RESID 287 (V): C 175.170 175.170 174.804 0.366 RESID 287 (V): CA 62.414 62.414 61.158 1.256 RESID 287 (V): CB 33.631 33.631 34.131 -0.500 RESID 287 (V): H 8.543 8.543 8.297 0.246 RESID 288 (A): N 131.483 131.483 130.660 0.823 RESID 288 (A): HA 3.997 3.997 4.101 -0.104 RESID 288 (A): C 177.456 177.456 176.417 1.039 RESID 288 (A): CA 53.564 53.564 53.057 0.507 RESID 288 (A): CB 18.061 18.061 18.693 -0.632 RESID 288 (A): H 8.655 8.655 7.826 0.829 RESID 289 (H): N 114.051 114.051 116.310 -2.259 RESID 289 (H): HA 4.488 4.488 4.805 -0.317 RESID 289 (H): C 171.348 171.348 172.824 -1.476 RESID 289 (H): CA 55.454 55.454 55.936 -0.482 RESID 289 (H): CB 32.093 32.093 32.830 -0.737 RESID 289 (H): H 7.212 7.212 7.893 -0.681 RESID 290 (A): N 124.846 124.846 125.623 -0.777 RESID 290 (A): HA 5.005 5.005 4.461 0.544 RESID 290 (A): C 174.099 174.099 174.691 -0.592 RESID 290 (A): CA 51.062 51.062 51.495 -0.433 RESID 290 (A): CB 22.636 22.636 22.644 -0.008 RESID 290 (A): H 7.907 7.907 7.915 -0.008 RESID 291 (D): N 118.737 118.737 117.640 1.097 RESID 291 (D): HA 4.819 4.819 4.614 0.204 RESID 291 (D): C 173.359 173.359 173.758 -0.399 RESID 291 (D): CA 53.586 53.586 53.592 -0.006 RESID 291 (D): CB 45.457 45.457 44.824 0.633 RESID 291 (D): H 8.679 8.679 8.617 0.062 RESID 292 (V): N 120.248 120.248 115.308 4.940 RESID 292 (V): HA 4.343 4.343 4.506 -0.164 RESID 292 (V): C 175.184 175.184 174.023 1.161 RESID 292 (V): CA 61.907 61.907 60.569 1.338 RESID 292 (V): CB 35.015 35.015 35.390 -0.375 RESID 292 (V): H 7.817 7.817 8.144 -0.327 RESID 293 (E): N 129.140 129.140 123.829 5.311 RESID 293 (E): HA 4.172 4.172 4.696 -0.524 RESID 293 (E): C 174.799 174.799 175.640 -0.841 RESID 293 (E): CA 57.115 57.115 54.961 2.154 RESID 293 (E): CB 29.614 29.614 31.263 -1.649 RESID 293 (E): H 8.873 8.873 8.574 0.299 RESID 294 (L): N 126.161 126.161 127.898 -1.737 RESID 294 (L): HA 5.005 5.005 4.505 0.500 RESID 294 (L): C 177.922 177.922 177.099 0.823 RESID 294 (L): CA 52.857 52.857 53.886 -1.030 RESID 294 (L): CB 44.511 44.511 43.115 1.396 RESID 294 (L): H 8.577 8.577 8.652 -0.075 RESID 295 (D): N 121.816 121.816 120.833 0.983 RESID 295 (D): HA 4.617 4.617 4.720 -0.103 RESID 295 (D): C 178.594 178.594 177.797 0.797 RESID 295 (D): CA 52.092 52.092 54.094 -2.002 RESID 295 (D): CB 40.970 40.970 43.114 -2.144 RESID 295 (D): H 8.946 8.946 8.386 0.560 RESID 296 (G): N 105.753 105.753 112.234 -6.481 RESID 296 (G): C 174.888 174.888 175.230 -0.342 RESID 296 (G): CA 46.632 46.632 46.462 0.170 RESID 296 (G): H 8.620 8.620 8.833 -0.213 RESID 297 (D): N 119.386 119.386 121.205 -1.819 RESID 297 (D): HA 4.892 4.892 4.602 0.290 RESID 297 (D): C 176.510 176.510 176.954 -0.444 RESID 297 (D): CA 53.998 53.998 54.275 -0.277 RESID 297 (D): CB 41.832 41.832 41.054 0.778 RESID 297 (D): H 8.382 8.382 7.835 0.547 RESID 298 (G): N 108.803 108.803 108.591 0.212 RESID 298 (G): C 173.448 173.448 173.715 -0.267 RESID 298 (G): CA 45.954 45.954 45.293 0.661 RESID 298 (G): H 8.296 8.296 7.982 0.314 RESID 299 (V): N 123.791 123.791 120.174 3.617 RESID 299 (V): HA 4.010 4.010 4.463 -0.453 RESID 299 (V): C 175.904 175.904 175.228 0.676 RESID 299 (V): CA 61.718 61.718 60.248 1.470 RESID 299 (V): CB 32.150 32.150 35.766 -3.616 RESID 299 (V): H 8.371 8.371 7.701 0.670 RESID 300 (S): N 119.975 119.975 120.301 -0.326 RESID 300 (S): HA 4.707 4.707 4.472 0.235 RESID 300 (S): C 177.741 177.741 174.273 3.468 RESID 300 (S): CA 58.471 58.471 59.272 -0.801 RESID 300 (S): CB 63.660 63.660 64.110 -0.450 RESID 300 (S): H 8.660 8.660 8.693 -0.033 RESID 301 (T): N 117.522 117.522 108.648 8.874 RESID 301 (T): HA 4.457 4.457 4.461 -0.004 RESID 301 (T): C 176.867 176.867 175.640 1.227 RESID 301 (T): CA 62.090 62.090 61.642 0.448 RESID 301 (T): CB 70.195 70.195 70.130 0.065 RESID 301 (T): H 8.780 8.780 8.244 0.536 RESID 302 (G): N 111.817 111.817 112.391 -0.574 RESID 302 (G): C 172.472 172.472 174.711 -2.239 RESID 302 (G): CA 45.221 45.221 45.850 -0.629 RESID 302 (G): H 9.374 9.374 8.338 1.036 RESID 303 (S): N 113.609 113.609 121.363 -7.754 RESID 303 (S): HA 5.783 5.783 4.208 1.575 RESID 303 (S): C 172.913 172.913 174.674 -1.761 RESID 303 (S): CA 56.175 56.175 59.663 -3.488 RESID 303 (S): CB 65.255 65.255 62.761 2.494 RESID 303 (S): H 7.446 7.446 8.074 -0.628 RESID 304 (G): N 110.511 110.511 110.596 -0.085 RESID 304 (G): C 172.114 172.114 172.238 -0.124 RESID 304 (G): CA 45.456 45.456 45.662 -0.206 RESID 304 (G): H 9.372 9.372 8.092 1.280 RESID 305 (T): N 114.043 114.043 114.184 -0.141 RESID 305 (T): HA 5.370 5.370 5.013 0.357 RESID 305 (T): C 173.358 173.358 174.210 -0.852 RESID 305 (T): CA 60.382 60.382 60.439 -0.057 RESID 305 (T): CB 72.058 72.058 70.173 1.885 RESID 305 (T): H 8.749 8.749 8.320 0.429 RESID 306 (V): N 121.878 121.878 125.542 -3.664 RESID 306 (V): HA 4.334 4.334 4.302 0.032 RESID 306 (V): C 173.782 173.782 174.755 -0.973 RESID 306 (V): CA 60.893 60.893 61.366 -0.473 RESID 306 (V): CB 34.654 34.654 32.824 1.830 RESID 306 (V): H 8.296 8.296 9.266 -0.970 RESID 307 (S): N 119.963 119.963 123.818 -3.855 RESID 307 (S): HA 5.085 5.085 4.975 0.110 RESID 307 (S): C 173.704 173.704 173.508 0.196 RESID 307 (S): CA 55.881 55.881 57.790 -1.909 RESID 307 (S): CB 64.821 64.821 63.740 1.081 RESID 307 (S): H 8.612 8.612 8.550 0.062 RESID 308 (F): N 122.794 122.794 125.630 -2.836 RESID 308 (F): HA 4.849 4.849 4.304 0.545 RESID 308 (F): C 175.685 175.685 177.144 -1.459 RESID 308 (F): CA 57.582 57.582 58.747 -1.165 RESID 308 (F): CB 42.226 42.226 40.843 1.383 RESID 308 (F): H 8.774 8.774 8.217 0.557 RESID 309 (Y): N 118.692 118.692 121.600 -2.908 RESID 309 (Y): HA 4.360 4.360 4.259 0.101 RESID 309 (Y): C 175.916 175.916 175.597 0.319 RESID 309 (Y): CA 61.346 61.346 60.498 0.848 RESID 309 (Y): CB 38.808 38.808 38.679 0.129 RESID 309 (Y): H 8.017 8.017 8.043 -0.026 RESID 310 (D): N 119.062 119.062 114.148 4.914 RESID 310 (D): HA 5.041 5.041 4.934 0.107 RESID 310 (D): C 176.836 176.836 176.217 0.619 RESID 310 (D): CA 52.683 52.683 53.542 -0.859 RESID 310 (D): CB 44.104 44.104 42.567 1.537 RESID 310 (D): H 8.624 8.624 7.977 0.647 RESID 311 (I): N 127.591 127.591 122.783 4.808 RESID 311 (I): HA 4.000 4.000 3.824 0.176 RESID 311 (I): C 176.573 176.573 176.734 -0.161 RESID 311 (I): CA 62.739 62.739 64.835 -2.096 RESID 311 (I): CB 38.342 38.342 38.407 -0.065 RESID 311 (I): H 8.715 8.715 8.698 0.017 RESID 312 (K): N 122.127 122.127 117.492 4.635 RESID 312 (K): HA 4.099 4.099 3.995 0.104 RESID 312 (K): C 179.385 179.385 177.358 2.027 RESID 312 (K): CA 59.436 59.436 58.998 0.438 RESID 312 (K): CB 31.522 31.522 31.512 0.010 RESID 312 (K): H 8.771 8.771 8.268 0.503 RESID 313 (D): N 120.462 120.462 118.316 2.146 RESID 313 (D): HA 4.318 4.318 4.897 -0.579 RESID 313 (D): C 176.665 176.665 177.579 -0.914 RESID 313 (D): CA 56.269 56.269 54.836 1.433 RESID 313 (D): CB 40.393 40.393 42.579 -2.186 RESID 313 (D): H 7.497 7.497 7.846 -0.349 RESID 314 (L): N 120.966 120.966 122.590 -1.624 RESID 314 (L): HA 3.323 3.323 2.762 0.561 RESID 314 (L): C 178.254 178.254 177.637 0.617 RESID 314 (L): CA 58.940 58.940 58.360 0.580 RESID 314 (L): CB 40.961 40.961 41.759 -0.798 RESID 314 (L): H 6.796 6.796 8.076 -1.280 RESID 315 (H): N 116.437 116.437 115.863 0.574 RESID 315 (H): HA 4.218 4.218 4.260 -0.042 RESID 315 (H): C 178.165 178.165 178.038 0.127 RESID 315 (H): CA 59.444 59.444 59.776 -0.332 RESID 315 (H): CB 29.267 29.267 29.696 -0.429 RESID 315 (H): H 7.763 7.763 7.734 0.029 RESID 316 (R): N 119.648 119.648 119.163 0.485 RESID 316 (R): HA 4.077 4.077 4.048 0.029 RESID 316 (R): C 178.106 178.106 178.036 0.070 RESID 316 (R): CA 59.167 59.167 59.693 -0.526 RESID 316 (R): CB 30.209 30.209 29.985 0.224 RESID 316 (R): H 7.535 7.535 8.143 -0.608 RESID 317 (A): N 122.271 122.271 122.918 -0.647 RESID 317 (A): HA 4.664 4.664 4.126 0.538 RESID 317 (A): C 179.631 179.631 179.412 0.219 RESID 317 (A): CA 55.333 55.333 55.288 0.045 RESID 317 (A): CB 19.326 19.326 19.268 0.058 RESID 317 (A): H 8.093 8.093 8.470 -0.377 RESID 318 (I): N 117.899 117.899 114.436 3.463 RESID 318 (I): HA 3.546 3.546 3.974 -0.428 RESID 318 (I): C 177.860 177.860 177.295 0.565 RESID 318 (I): CA 65.722 65.722 64.371 1.351 RESID 318 (I): CB 38.656 38.656 37.686 0.970 RESID 318 (I): H 7.856 7.856 8.360 -0.504 RESID 319 (E): N 117.559 117.559 120.509 -2.950 RESID 319 (E): HA 3.981 3.981 4.145 -0.164 RESID 319 (E): C 178.569 178.569 177.445 1.124 RESID 319 (E): CA 59.117 59.117 58.493 0.624 RESID 319 (E): CB 29.743 29.743 29.515 0.228 RESID 319 (E): H 7.751 7.751 7.975 -0.224 RESID 320 (K): N 115.932 115.932 118.637 -2.705 RESID 320 (K): HA 3.954 3.954 3.969 -0.015 RESID 320 (K): C 178.029 178.029 178.657 -0.628 RESID 320 (K): CA 58.287 58.287 58.552 -0.265 RESID 320 (K): CB 33.204 33.204 32.363 0.841 RESID 320 (K): H 8.138 8.138 7.748 0.390 RESID 321 (Y): N 111.650 111.650 113.985 -2.335 RESID 321 (Y): HA 4.641 4.641 4.541 0.100 RESID 321 (Y): C 176.952 176.952 175.065 1.887 RESID 321 (Y): CA 60.163 60.163 58.257 1.906 RESID 321 (Y): CB 39.407 39.407 38.993 0.414 RESID 321 (Y): H 8.026 8.026 8.221 -0.195 RESID 322 (N): N 118.891 118.891 118.651 0.240 RESID 322 (N): HA 4.715 4.715 4.577 0.138 RESID 322 (N): C 176.755 176.755 176.307 0.448 RESID 322 (N): CA 56.550 56.550 55.008 1.542 RESID 322 (N): CB 38.690 38.690 38.493 0.197 RESID 322 (N): H 8.280 8.280 7.798 0.481 RESID 323 (G): N 117.951 117.951 114.291 3.660 RESID 323 (G): C 173.038 173.038 173.267 -0.229 RESID 323 (G): CA 45.729 45.729 45.181 0.548 RESID 323 (G): H 8.985 8.985 8.467 0.518 RESID 324 (Y): N 124.372 124.372 121.619 2.753 RESID 324 (Y): HA 4.426 4.426 4.826 -0.400 RESID 324 (Y): C 174.379 174.379 173.714 0.665 RESID 324 (Y): CA 58.062 58.062 56.639 1.423 RESID 324 (Y): CB 41.386 41.386 41.244 0.142 RESID 324 (Y): H 7.914 7.914 7.915 -0.001 RESID 325 (S): N 120.876 120.876 120.116 0.760 RESID 325 (S): HA 5.384 5.384 4.685 0.699 RESID 325 (S): C 173.776 173.776 172.776 1.000 RESID 325 (S): CA 56.680 56.680 57.166 -0.486 RESID 325 (S): CB 64.167 64.167 64.517 -0.350 RESID 325 (S): H 7.632 7.632 8.002 -0.370 RESID 326 (I): N 124.535 124.535 125.895 -1.360 RESID 326 (I): HA 4.321 4.321 4.216 0.105 RESID 326 (I): C 174.606 174.606 175.034 -0.428 RESID 326 (I): CA 59.740 59.740 60.997 -1.257 RESID 326 (I): CB 40.124 40.124 39.043 1.081 RESID 326 (I): H 8.808 8.808 8.569 0.239 RESID 327 (E): N 124.750 124.750 123.536 1.214 RESID 327 (E): HA 3.776 3.776 4.032 -0.256 RESID 327 (E): C 175.857 175.857 175.217 0.640 RESID 327 (E): CA 57.053 57.053 56.672 0.381 RESID 327 (E): CB 27.724 27.724 29.166 -1.442 RESID 327 (E): H 9.208 9.208 8.754 0.454 RESID 328 (G): N 104.063 104.063 104.923 -0.860 RESID 328 (G): C 173.704 173.704 172.752 0.952 RESID 328 (G): CA 45.264 45.264 44.886 0.378 RESID 328 (G): H 8.218 8.218 7.866 0.352 RESID 329 (N): N 122.740 122.740 118.979 3.761 RESID 329 (N): HA 4.741 4.741 4.922 -0.181 RESID 329 (N): C 173.952 173.952 174.842 -0.890 RESID 329 (N): CA 51.900 51.900 52.575 -0.675 RESID 329 (N): CB 38.606 38.606 40.727 -2.121 RESID 329 (N): H 8.177 8.177 8.312 -0.135 RESID 330 (V): N 122.449 122.449 120.563 1.886 RESID 330 (V): HA 4.182 4.182 3.949 0.233 RESID 330 (V): C 176.850 176.850 176.040 0.810 RESID 330 (V): CA 62.411 62.411 62.929 -0.518 RESID 330 (V): CB 31.616 31.616 32.463 -0.847 RESID 330 (V): H 8.486 8.486 8.303 0.183 RESID 331 (L): N 128.505 128.505 130.306 -1.801 RESID 331 (L): HA 4.595 4.595 4.414 0.181 RESID 331 (L): C 176.869 176.869 175.536 1.333 RESID 331 (L): CA 55.864 55.864 55.694 0.170 RESID 331 (L): CB 42.605 42.605 42.380 0.225 RESID 331 (L): H 9.306 9.306 8.857 0.449 RESID 332 (D): N 123.937 123.937 123.634 0.303 RESID 332 (D): HA 5.207 5.207 4.979 0.228 RESID 332 (D): C 175.510 175.510 173.896 1.614 RESID 332 (D): CA 52.698 52.698 53.130 -0.432 RESID 332 (D): CB 43.615 43.615 43.876 -0.261 RESID 332 (D): H 8.046 8.046 8.947 -0.901 RESID 333 (V): N 125.781 125.781 123.789 1.992 RESID 333 (V): HA 5.108 5.108 4.883 0.225 RESID 333 (V): C 173.920 173.920 175.229 -1.309 RESID 333 (V): CA 61.360 61.360 61.255 0.105 RESID 333 (V): CB 34.667 34.667 34.460 0.207 RESID 333 (V): H 8.849 8.849 8.414 0.435 RESID 334 (K): N 123.704 123.704 127.290 -3.586 RESID 334 (K): HA 4.779 4.779 4.782 -0.003 RESID 334 (K): C 175.297 175.297 175.563 -0.266 RESID 334 (K): CA 54.057 54.057 54.773 -0.716 RESID 334 (K): CB 37.317 37.317 36.904 0.413 RESID 334 (K): H 8.488 8.488 8.884 -0.396 RESID 335 (S): N 115.337 115.337 118.960 -3.623 RESID 335 (S): HA 4.561 4.561 4.827 -0.266 RESID 335 (S): C 175.109 175.109 175.375 -0.266 RESID 335 (S): CA 58.691 58.691 57.607 1.084 RESID 335 (S): CB 63.513 63.513 64.178 -0.665 RESID 335 (S): H 8.855 8.855 8.729 0.126 RESID 336 (K): N 126.504 126.504 124.526 1.978 RESID 336 (K): HA 4.183 4.183 4.308 -0.125 RESID 336 (K): C 176.453 176.453 175.717 0.736 RESID 336 (K): CA 57.761 57.761 55.923 1.838 RESID 336 (K): CB 33.776 33.776 30.314 3.462 RESID 336 (K): H 8.593 8.593 8.415 0.178 RESID 337 (E): N 121.885 121.885 119.453 2.432 RESID 337 (E): HA 4.398 4.398 4.445 -0.047 RESID 337 (E): C 176.505 176.505 176.246 0.259 RESID 337 (E): CA 56.377 56.377 56.271 0.106 RESID 337 (E): CB 30.428 30.428 30.685 -0.257 RESID 337 (E): H 8.559 8.559 8.111 0.448 RESID 338 (S): N 117.544 117.544 113.741 3.803 RESID 338 (S): HA 4.468 4.468 4.055 0.413 RESID 338 (S): C 174.613 174.613 173.150 1.463 RESID 338 (S): CA 58.407 58.407 58.742 -0.335 RESID 338 (S): CB 63.833 63.833 62.715 1.118 RESID 338 (S): H 8.395 8.395 8.126 0.269 RESID 339 (V): N 121.396 121.396 120.940 0.456 RESID 339 (V): HA 4.096 4.096 3.972 0.124 RESID 339 (V): C 175.875 175.875 175.315 0.560 RESID 339 (V): CA 62.414 62.414 63.217 -0.802 RESID 339 (V): CB 32.530 32.530 31.784 0.746 RESID 339 (V): H 8.101 8.101 7.659 0.442 RESID 340 (H): N 122.057 122.057 125.556 -3.499 RESID 340 (H): HA 4.697 4.697 4.783 -0.086 RESID 340 (H): CA 55.454 55.454 55.426 0.028 RESID 340 (H): CB 29.823 29.823 32.048 -2.225 RESID 340 (H): H 8.418 8.418 8.654 -0.236 RESID 341 (N): HA 4.690 4.690 4.428 0.262 RESID 341 (N): CA 53.004 53.004 53.769 -0.765 RESID 341 (N): CB 38.889 38.889 38.553 0.336 RESID 341 (N): H 8.230 8.230 8.708 -0.478 RESID 342 (H): N 114.997 114.997 119.593 -4.596 RESID 342 (H): HA 4.689 4.689 4.895 -0.206 RESID 342 (H): C 174.685 174.685 173.476 1.209 RESID 342 (H): CA 56.000 56.000 55.438 0.562 RESID 342 (H): CB 29.497 29.497 31.472 -1.975 RESID 342 (H): H 7.931 7.931 8.048 -0.117 RESID 343 (S): N 117.719 117.719 118.032 -0.313 RESID 343 (S): HA 4.713 4.713 4.259 0.454 RESID 343 (S): C 174.201 174.201 173.205 0.996 RESID 343 (S): CA 58.170 58.170 57.171 0.999 RESID 343 (S): CB 64.034 64.034 65.742 -1.708 RESID 343 (S): H 8.453 8.453 7.572 0.881 RESID 344 (D): N 122.534 122.534 120.996 1.538 RESID 344 (D): HA 4.620 4.620 4.549 0.071 RESID 344 (D): C 176.646 176.646 176.637 0.009 RESID 344 (D): CA 54.865 54.865 54.011 0.854 RESID 344 (D): CB 41.186 41.186 41.280 -0.094 RESID 344 (D): H 8.493 8.493 8.521 -0.028 RESID 345 (G): N 108.984 108.984 108.444 0.540 RESID 345 (G): C 174.009 174.009 173.577 0.432 RESID 345 (G): CA 45.311 45.311 44.541 0.770 RESID 345 (G): H 8.333 8.333 7.794 0.539 RESID 346 (D): N 120.258 120.258 119.813 0.445 RESID 346 (D): HA 4.625 4.625 4.488 0.137 RESID 346 (D): C 176.036 176.036 174.528 1.508 RESID 346 (D): CA 54.404 54.404 54.858 -0.454 RESID 346 (D): CB 41.245 41.245 41.507 -0.262 RESID 346 (D): H 8.184 8.184 8.027 0.157 RESID 347 (D): N 120.309 120.309 121.674 -1.365 RESID 347 (D): HA 4.620 4.620 4.737 -0.117 RESID 347 (D): C 176.037 176.037 173.960 2.077 RESID 347 (D): CA 54.339 54.339 53.655 0.684 RESID 347 (D): CB 40.920 40.920 41.789 -0.869 RESID 347 (D): H 8.366 8.366 8.429 -0.063 RESID 348 (V): N 119.000 119.000 121.317 -2.317 RESID 348 (V): HA 4.131 4.131 4.130 0.001 RESID 348 (V): C 175.657 175.657 173.940 1.717 RESID 348 (V): CA 62.011 62.011 62.503 -0.492 RESID 348 (V): CB 32.924 32.924 33.359 -0.435 RESID 348 (V): H 7.953 7.953 8.079 -0.126 RESID 349 (D): N 123.953 123.953 124.722 -0.769 RESID 349 (D): HA 4.627 4.627 4.665 -0.038 RESID 349 (D): C 175.592 175.592 174.932 0.660 RESID 349 (D): CA 54.263 54.263 54.995 -0.732 RESID 349 (D): CB 41.188 41.188 41.142 0.046 RESID 349 (D): H 8.389 8.389 8.019 0.370 RESID 350 (I): N 122.861 122.861 120.836 2.025 RESID 350 (I): HA 4.444 4.444 4.619 -0.175 RESID 350 (I): CA 58.382 58.382 58.793 -0.411 RESID 350 (I): CB 38.699 38.699 39.585 -0.886 RESID 350 (I): H 8.039 8.039 7.916 0.123 RESID 351 (P): HA 4.410 4.410 4.576 -0.166 RESID 351 (P): C 176.898 176.898 175.558 1.340 RESID 351 (P): CA 63.021 63.021 63.252 -0.230 RESID 351 (P): CB 32.127 32.127 32.068 0.059 RESID 352 (M): N 121.346 121.346 119.131 2.215 RESID 352 (M): HA 4.477 4.477 4.796 -0.319 RESID 352 (M): C 176.030 176.030 173.939 2.091 RESID 352 (M): CA 55.216 55.216 54.504 0.712 RESID 352 (M): CB 33.310 33.310 35.031 -1.721 RESID 352 (M): H 8.498 8.498 8.216 0.282 RESID 353 (D): N 121.843 121.843 118.752 3.091 RESID 353 (D): HA 4.620 4.620 5.195 -0.575 RESID 353 (D): C 175.777 175.777 174.153 1.624 RESID 353 (D): CA 54.312 54.312 53.827 0.485 RESID 353 (D): CB 41.331 41.331 43.654 -2.323 RESID 353 (D): H 8.370 8.370 8.988 -0.618 RESID 354 (D): N 121.165 121.165 120.829 0.336 RESID 354 (D): HA 4.629 4.629 4.856 -0.227 RESID 354 (D): C 176.066 176.066 174.586 1.480 RESID 354 (D): CA 53.996 53.996 54.906 -0.910 RESID 354 (D): CB 41.084 41.084 41.864 -0.780 RESID 354 (D): H 8.337 8.337 8.532 -0.195 RESID 355 (S): N 117.366 117.366 119.297 -1.931 RESID 355 (S): HA 4.696 4.696 4.942 -0.246 RESID 355 (S): CA 56.639 56.639 56.463 0.176 RESID 355 (S): CB 63.179 63.179 64.410 -1.231 RESID 355 (S): H 8.238 8.238 8.384 -0.146 RESID 356 (P): HA 4.484 4.484 4.542 -0.058 RESID 356 (P): C 176.944 176.944 175.742 1.202 RESID 356 (P): CA 63.156 63.156 63.236 -0.080 RESID 356 (P): CB 32.041 32.041 32.231 -0.190 RESID 357 (V): N 120.070 120.070 121.353 -1.283 RESID 357 (V): HA 4.129 4.129 4.291 -0.162 RESID 357 (V): C 175.274 175.274 174.199 1.075 RESID 357 (V): CA 62.292 62.292 61.852 0.440 RESID 357 (V): CB 32.704 32.704 33.710 -1.006 RESID 357 (V): H 8.255 8.255 8.062 0.193 N HA C CA CB H RESID 262 (E): 1.288 0.124 1.624 -0.503 0.375 0.020 RESID 263 (V): -3.380 -0.113 0.559 -0.529 -1.408 -0.074 RESID 264 (I): -0.671 -0.123 -0.640 -0.753 -0.200 0.167 RESID 265 (V): 6.111 0.069 -1.588 -0.595 0.435 -0.256 RESID 266 (K): -3.194 0.541 0.825 -0.948 4.440 1.069 RESID 267 (N): 0.108 -0.307 1.331 0.427 -1.532 0.092 RESID 268 (L): -5.535 -0.318 ----- -0.891 1.115 0.849 RESID 269 (P): ----- -0.267 0.342 0.353 -1.155 ----- RESID 270 (A): 5.605 -0.067 -2.676 -0.325 0.131 0.290 RESID 271 (S): -3.682 -0.136 0.928 -1.581 -0.474 -0.572 RESID 272 (V): 0.379 -0.414 0.851 3.323 -1.814 -0.120 RESID 273 (N): -1.657 0.140 -0.375 -2.725 -0.212 -1.138 RESID 274 (W): -4.131 -0.339 -0.248 -0.055 -1.889 -0.024 RESID 275 (Q): 4.685 0.084 0.456 1.605 0.192 -1.241 RESID 276 (A): -1.169 0.147 0.673 0.084 0.248 0.500 RESID 277 (L): -0.421 0.026 -0.231 -0.057 -0.262 0.269 RESID 278 (K): 0.397 -0.265 -1.413 1.468 0.460 0.140 RESID 279 (D): -0.699 -0.030 1.090 1.187 0.000 0.330 RESID 280 (I): 1.885 0.176 1.468 1.076 1.245 0.662 RESID 281 (F): 2.414 -0.410 0.266 3.424 0.095 0.385 RESID 282 (K): -0.906 0.546 ----- 0.370 -0.275 0.824 RESID 283 (E): ----- 0.100 -0.057 -0.432 0.748 ----- RESID 284 (C): -2.277 0.145 -3.892 -0.719 1.093 0.359 RESID 285 (G): -5.274 ----- -2.564 -1.534 ----- -0.973 RESID 286 (N): -4.880 0.015 1.649 0.798 -1.675 0.373 RESID 287 (V): 10.275 -0.824 0.366 1.256 -0.500 0.246 RESID 288 (A): 0.823 -0.104 1.039 0.507 -0.632 0.829 RESID 289 (H): -2.259 -0.317 -1.476 -0.482 -0.737 -0.681 RESID 290 (A): -0.777 0.544 -0.592 -0.433 -0.008 -0.008 RESID 291 (D): 1.097 0.204 -0.399 -0.006 0.633 0.062 RESID 292 (V): 4.940 -0.164 1.161 1.338 -0.375 -0.327 RESID 293 (E): 5.311 -0.524 -0.841 2.154 -1.649 0.299 RESID 294 (L): -1.737 0.500 0.823 -1.030 1.396 -0.075 RESID 295 (D): 0.983 -0.103 0.797 -2.002 -2.144 0.560 RESID 296 (G): -6.481 ----- -0.342 0.170 ----- -0.213 RESID 297 (D): -1.819 0.290 -0.444 -0.277 0.778 0.547 RESID 298 (G): 0.212 ----- -0.267 0.661 ----- 0.314 RESID 299 (V): 3.617 -0.453 0.676 1.470 -3.616 0.670 RESID 300 (S): -0.326 0.235 3.468 -0.801 -0.450 -0.033 RESID 301 (T): 8.874 -0.004 1.227 0.448 0.065 0.536 RESID 302 (G): -0.574 ----- -2.239 -0.629 ----- 1.036 RESID 303 (S): -7.754 1.575 -1.761 -3.488 2.494 -0.628 RESID 304 (G): -0.085 ----- -0.124 -0.206 ----- 1.280 RESID 305 (T): -0.141 0.357 -0.852 -0.057 1.885 0.429 RESID 306 (V): -3.664 0.032 -0.973 -0.473 1.830 -0.970 RESID 307 (S): -3.855 0.110 0.196 -1.909 1.081 0.062 RESID 308 (F): -2.836 0.545 -1.459 -1.165 1.383 0.557 RESID 309 (Y): -2.908 0.101 0.319 0.848 0.129 -0.026 RESID 310 (D): 4.914 0.107 0.619 -0.859 1.537 0.647 RESID 311 (I): 4.808 0.176 -0.161 -2.096 -0.065 0.017 RESID 312 (K): 4.635 0.104 2.027 0.438 0.010 0.503 RESID 313 (D): 2.146 -0.579 -0.914 1.433 -2.186 -0.349 RESID 314 (L): -1.624 0.561 0.617 0.580 -0.798 -1.280 RESID 315 (H): 0.574 -0.042 0.127 -0.332 -0.429 0.029 RESID 316 (R): 0.485 0.029 0.070 -0.526 0.224 -0.608 RESID 317 (A): -0.647 0.538 0.219 0.045 0.058 -0.377 RESID 318 (I): 3.463 -0.428 0.565 1.351 0.970 -0.504 RESID 319 (E): -2.950 -0.164 1.124 0.624 0.228 -0.224 RESID 320 (K): -2.705 -0.015 -0.628 -0.265 0.841 0.390 RESID 321 (Y): -2.335 0.100 1.887 1.906 0.414 -0.195 RESID 322 (N): 0.240 0.138 0.448 1.542 0.197 0.481 RESID 323 (G): 3.660 ----- -0.229 0.548 ----- 0.518 RESID 324 (Y): 2.753 -0.400 0.665 1.423 0.142 -0.001 RESID 325 (S): 0.760 0.699 1.000 -0.486 -0.350 -0.370 RESID 326 (I): -1.360 0.105 -0.428 -1.257 1.081 0.239 RESID 327 (E): 1.214 -0.256 0.640 0.381 -1.442 0.454 RESID 328 (G): -0.860 ----- 0.952 0.378 ----- 0.352 RESID 329 (N): 3.761 -0.181 -0.890 -0.675 -2.121 -0.135 RESID 330 (V): 1.886 0.233 0.810 -0.518 -0.847 0.183 RESID 331 (L): -1.801 0.181 1.333 0.170 0.225 0.449 RESID 332 (D): 0.303 0.228 1.614 -0.432 -0.261 -0.901 RESID 333 (V): 1.992 0.225 -1.309 0.105 0.207 0.435 RESID 334 (K): -3.586 -0.003 -0.266 -0.716 0.413 -0.396 RESID 335 (S): -3.623 -0.266 -0.266 1.084 -0.665 0.126 RESID 336 (K): 1.978 -0.125 0.736 1.838 3.462 0.178 RESID 337 (E): 2.432 -0.047 0.259 0.106 -0.257 0.448 RESID 338 (S): 3.803 0.413 1.463 -0.335 1.118 0.269 RESID 339 (V): 0.456 0.124 0.560 -0.802 0.746 0.442 RESID 340 (H): -3.499 -0.086 ----- 0.028 -2.225 -0.236 RESID 341 (N): ----- 0.262 ----- -0.765 0.336 -0.478 RESID 342 (H): -4.596 -0.206 1.209 0.562 -1.975 -0.117 RESID 343 (S): -0.313 0.454 0.996 0.999 -1.708 0.881 RESID 344 (D): 1.538 0.071 0.009 0.854 -0.094 -0.028 RESID 345 (G): 0.540 ----- 0.432 0.770 ----- 0.539 RESID 346 (D): 0.445 0.137 1.508 -0.454 -0.262 0.157 RESID 347 (D): -1.365 -0.117 2.077 0.684 -0.869 -0.063 RESID 348 (V): -2.317 0.001 1.717 -0.492 -0.435 -0.126 RESID 349 (D): -0.769 -0.038 0.660 -0.732 0.046 0.370 RESID 350 (I): 2.025 -0.175 ----- -0.411 -0.886 0.123 RESID 351 (P): ----- -0.166 1.340 -0.230 0.059 ----- RESID 352 (M): 2.215 -0.319 2.091 0.712 -1.721 0.282 RESID 353 (D): 3.091 -0.575 1.624 0.485 -2.323 -0.618 RESID 354 (D): 0.336 -0.227 1.480 -0.910 -0.780 -0.195 RESID 355 (S): -1.931 -0.246 ----- 0.176 -1.231 -0.146 RESID 356 (P): ----- -0.058 1.202 -0.080 -0.190 ----- RESID 357 (V): -1.283 -0.162 1.075 0.440 -1.006 0.193 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 91 Average Difference: -0.053 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 104 Average Difference: -0.065 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 91 Average Difference: -0.304 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 97 Average Difference: -0.046 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 89 Average Difference: 0.156 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 92 Average Difference: -0.084 +/- 0.508 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.128 0.140 RESID 261 (S): CA 58.056 58.056 58.240 -0.184 RESID 261 (S): CB 64.198 64.198 64.266 -0.068 RESID 262 (E): N 122.466 122.466 120.326 2.140 RESID 262 (E): HA 5.306 5.306 4.816 0.490 RESID 262 (E): C 176.146 176.146 174.044 2.102 RESID 262 (E): CA 55.340 55.340 55.093 0.247 RESID 262 (E): CB 33.413 33.413 33.474 -0.061 RESID 262 (E): H 8.517 8.517 7.569 0.948 RESID 263 (V): N 116.297 116.297 113.324 2.973 RESID 263 (V): HA 4.961 4.961 4.708 0.253 RESID 263 (V): C 174.278 174.278 173.884 0.394 RESID 263 (V): CA 59.126 59.126 60.147 -1.021 RESID 263 (V): CB 33.779 33.779 35.386 -1.607 RESID 263 (V): H 9.133 9.133 9.029 0.104 RESID 264 (I): N 121.990 121.990 123.154 -1.164 RESID 264 (I): HA 4.815 4.815 4.819 -0.004 RESID 264 (I): C 174.622 174.622 175.268 -0.646 RESID 264 (I): CA 58.793 58.793 59.508 -0.715 RESID 264 (I): CB 40.049 40.049 39.794 0.255 RESID 264 (I): H 9.118 9.118 8.885 0.233 RESID 265 (V): N 128.300 128.300 122.975 5.325 RESID 265 (V): HA 5.080 5.080 4.968 0.112 RESID 265 (V): C 173.923 173.923 174.973 -1.050 RESID 265 (V): CA 60.044 60.044 60.498 -0.454 RESID 265 (V): CB 33.882 33.882 33.393 0.489 RESID 265 (V): H 8.946 8.946 9.349 -0.403 RESID 266 (K): N 124.310 124.310 126.166 -1.856 RESID 266 (K): HA 5.244 5.244 4.642 0.602 RESID 266 (K): C 175.941 175.941 174.718 1.223 RESID 266 (K): CA 54.595 54.595 56.453 -1.858 RESID 266 (K): CB 36.287 36.287 32.909 3.378 RESID 266 (K): H 9.313 9.313 8.770 0.543 RESID 267 (N): N 114.896 114.896 116.364 -1.468 RESID 267 (N): HA 4.374 4.374 4.722 -0.348 RESID 267 (N): C 176.057 176.057 174.611 1.446 RESID 267 (N): CA 53.649 53.649 53.362 0.287 RESID 267 (N): CB 37.770 37.770 39.295 -1.526 RESID 267 (N): H 8.292 8.292 8.053 0.239 RESID 268 (L): N 118.978 118.978 124.483 -5.505 RESID 268 (L): HA 4.108 4.108 4.293 -0.185 RESID 268 (L): CA 53.461 53.461 54.623 -1.162 RESID 268 (L): CB 42.731 42.731 41.790 0.941 RESID 268 (L): H 9.053 9.053 8.196 0.857 RESID 269 (P): HA 4.446 4.446 4.586 -0.140 RESID 269 (P): C 178.123 178.123 177.429 0.694 RESID 269 (P): CA 62.348 62.348 62.045 0.303 RESID 269 (P): CB 31.766 31.766 32.934 -1.168 RESID 270 (A): N 126.727 126.727 121.239 5.488 RESID 270 (A): HA 3.971 3.971 4.220 -0.249 RESID 270 (A): C 177.118 177.118 179.822 -2.704 RESID 270 (A): CA 54.690 54.690 54.014 0.675 RESID 270 (A): CB 18.042 18.042 18.320 -0.278 RESID 270 (A): H 8.991 8.991 8.482 0.509 RESID 271 (S): N 108.301 108.301 112.670 -4.369 RESID 271 (S): HA 4.171 4.171 4.251 -0.080 RESID 271 (S): C 175.441 175.441 174.809 0.632 RESID 271 (S): CA 58.570 58.570 59.458 -0.888 RESID 271 (S): CB 62.829 62.829 63.320 -0.491 RESID 271 (S): H 7.685 7.685 7.883 -0.198 RESID 272 (V): N 123.305 123.305 121.723 1.582 RESID 272 (V): HA 3.777 3.777 4.017 -0.240 RESID 272 (V): C 174.279 174.279 174.307 -0.028 RESID 272 (V): CA 63.763 63.763 62.119 1.644 RESID 272 (V): CB 31.343 31.343 32.847 -1.504 RESID 272 (V): H 7.331 7.331 7.357 -0.026 RESID 273 (N): N 126.197 126.197 126.184 0.013 RESID 273 (N): HA 4.975 4.975 4.952 0.023 RESID 273 (N): C 176.019 176.019 176.370 -0.351 RESID 273 (N): CA 50.787 50.787 52.112 -1.325 RESID 273 (N): CB 39.270 39.270 40.234 -0.964 RESID 273 (N): H 7.378 7.378 8.416 -1.038 RESID 274 (W): N 118.287 118.287 123.353 -5.066 RESID 274 (W): HA 3.981 3.981 4.197 -0.216 RESID 274 (W): C 176.644 176.644 176.956 -0.312 RESID 274 (W): CA 61.017 61.017 61.437 -0.420 RESID 274 (W): CB 27.390 27.390 28.826 -1.436 RESID 274 (W): H 8.812 8.812 9.066 -0.254 RESID 275 (Q): N 122.205 122.205 117.764 4.441 RESID 275 (Q): HA 3.179 3.179 3.026 0.153 RESID 275 (Q): C 177.836 177.836 178.011 -0.175 RESID 275 (Q): CA 59.238 59.238 58.094 1.144 RESID 275 (Q): CB 27.180 27.180 27.535 -0.355 RESID 275 (Q): H 6.826 6.826 7.988 -1.162 RESID 276 (A): N 122.157 122.157 122.636 -0.479 RESID 276 (A): HA 4.154 4.154 3.955 0.199 RESID 276 (A): C 179.907 179.907 179.140 0.767 RESID 276 (A): CA 54.336 54.336 54.562 -0.226 RESID 276 (A): CB 18.551 18.551 18.271 0.280 RESID 276 (A): H 7.716 7.716 7.507 0.209 RESID 277 (L): N 119.644 119.644 119.659 -0.015 RESID 277 (L): HA 3.930 3.930 3.908 0.022 RESID 277 (L): C 178.144 178.144 178.346 -0.202 RESID 277 (L): CA 57.713 57.713 57.779 -0.066 RESID 277 (L): CB 41.636 41.636 41.898 -0.262 RESID 277 (L): H 8.380 8.380 8.145 0.235 RESID 278 (K): N 118.856 118.856 119.238 -0.382 RESID 278 (K): HA 3.649 3.649 3.929 -0.280 RESID 278 (K): C 177.396 177.396 178.332 -0.936 RESID 278 (K): CA 60.681 60.681 59.891 0.790 RESID 278 (K): CB 32.020 32.020 32.114 -0.094 RESID 278 (K): H 8.093 8.093 7.867 0.226 RESID 279 (D): N 117.543 117.543 119.081 -1.538 RESID 279 (D): HA 4.394 4.394 4.325 0.069 RESID 279 (D): C 178.768 178.768 178.498 0.270 RESID 279 (D): CA 57.440 57.440 56.986 0.454 RESID 279 (D): CB 40.328 40.328 40.403 -0.075 RESID 279 (D): H 7.878 7.878 7.637 0.241 RESID 280 (I): N 119.942 119.942 117.933 2.009 RESID 280 (I): HA 3.713 3.713 3.312 0.401 RESID 280 (I): C 178.626 178.626 175.746 2.880 RESID 280 (I): CA 64.997 64.997 64.046 0.951 RESID 280 (I): CB 38.933 38.933 37.290 1.643 RESID 280 (I): H 8.019 8.019 7.297 0.722 RESID 281 (F): N 117.034 117.034 112.625 4.409 RESID 281 (F): HA 4.046 4.046 4.602 -0.556 RESID 281 (F): C 177.395 177.395 177.198 0.197 RESID 281 (F): CA 61.843 61.843 58.111 3.732 RESID 281 (F): CB 39.057 39.057 40.182 -1.125 RESID 281 (F): H 7.797 7.797 7.359 0.438 RESID 282 (K): N 120.974 120.974 122.373 -1.399 RESID 282 (K): HA 5.024 5.024 4.502 0.522 RESID 282 (K): CA 57.912 57.912 58.027 -0.115 RESID 282 (K): CB 31.334 31.334 31.559 -0.226 RESID 282 (K): H 8.570 8.570 8.584 -0.014 RESID 283 (E): HA 4.251 4.251 4.087 0.164 RESID 283 (E): C 177.719 177.719 177.586 0.133 RESID 283 (E): CA 58.107 58.107 58.891 -0.784 RESID 283 (E): CB 29.676 29.676 29.195 0.481 RESID 284 (C): N 115.390 115.390 115.919 -0.529 RESID 284 (C): HA 4.380 4.380 4.260 0.120 RESID 284 (C): C 172.561 172.561 175.685 -3.124 RESID 284 (C): CA 59.478 59.478 60.351 -0.873 RESID 284 (C): CB 28.969 28.969 28.374 0.595 RESID 284 (C): H 8.256 8.256 8.038 0.218 RESID 285 (G): N 104.599 104.599 107.673 -3.074 RESID 285 (G): C 171.719 171.719 173.750 -2.031 RESID 285 (G): CA 44.256 44.256 45.253 -0.997 RESID 285 (G): H 7.442 7.442 8.177 -0.735 RESID 286 (N): N 115.645 115.645 117.351 -1.706 RESID 286 (N): HA 4.846 4.846 5.103 -0.257 RESID 286 (N): C 175.699 175.699 173.290 2.409 RESID 286 (N): CA 53.958 53.958 52.541 1.417 RESID 286 (N): CB 38.340 38.340 42.146 -3.806 RESID 286 (N): H 8.269 8.269 7.960 0.309 RESID 287 (V): N 127.952 127.952 117.310 10.642 RESID 287 (V): HA 3.695 3.695 4.586 -0.891 RESID 287 (V): C 175.170 175.170 174.952 0.218 RESID 287 (V): CA 62.414 62.414 60.909 1.505 RESID 287 (V): CB 33.631 33.631 34.451 -0.820 RESID 287 (V): H 8.543 8.543 8.512 0.031 RESID 288 (A): N 131.483 131.483 130.879 0.604 RESID 288 (A): HA 3.997 3.997 4.130 -0.133 RESID 288 (A): C 177.456 177.456 176.510 0.946 RESID 288 (A): CA 53.564 53.564 52.395 1.169 RESID 288 (A): CB 18.061 18.061 18.619 -0.558 RESID 288 (A): H 8.655 8.655 7.862 0.793 RESID 289 (H): N 114.051 114.051 115.083 -1.032 RESID 289 (H): HA 4.488 4.488 4.737 -0.249 RESID 289 (H): C 171.348 171.348 173.028 -1.680 RESID 289 (H): CA 55.454 55.454 55.563 -0.109 RESID 289 (H): CB 32.093 32.093 33.454 -1.361 RESID 289 (H): H 7.212 7.212 7.966 -0.754 RESID 290 (A): N 124.846 124.846 124.105 0.741 RESID 290 (A): HA 5.005 5.005 4.449 0.556 RESID 290 (A): C 174.099 174.099 175.373 -1.274 RESID 290 (A): CA 51.062 51.062 52.303 -1.241 RESID 290 (A): CB 22.636 22.636 21.995 0.641 RESID 290 (A): H 7.907 7.907 8.586 -0.679 RESID 291 (D): N 118.737 118.737 119.497 -0.760 RESID 291 (D): HA 4.819 4.819 4.605 0.214 RESID 291 (D): C 173.359 173.359 173.685 -0.326 RESID 291 (D): CA 53.586 53.586 54.026 -0.440 RESID 291 (D): CB 45.457 45.457 44.153 1.304 RESID 291 (D): H 8.679 8.679 8.551 0.128 RESID 292 (V): N 120.248 120.248 116.368 3.880 RESID 292 (V): HA 4.343 4.343 4.400 -0.057 RESID 292 (V): C 175.184 175.184 174.548 0.636 RESID 292 (V): CA 61.907 61.907 61.582 0.325 RESID 292 (V): CB 35.015 35.015 34.439 0.576 RESID 292 (V): H 7.817 7.817 8.088 -0.271 RESID 293 (E): N 129.140 129.140 125.240 3.900 RESID 293 (E): HA 4.172 4.172 4.403 -0.231 RESID 293 (E): C 174.799 174.799 176.560 -1.761 RESID 293 (E): CA 57.115 57.115 56.546 0.569 RESID 293 (E): CB 29.614 29.614 29.865 -0.251 RESID 293 (E): H 8.873 8.873 8.510 0.363 RESID 294 (L): N 126.161 126.161 126.388 -0.227 RESID 294 (L): HA 5.005 5.005 4.599 0.406 RESID 294 (L): C 177.922 177.922 177.594 0.328 RESID 294 (L): CA 52.857 52.857 53.874 -1.017 RESID 294 (L): CB 44.511 44.511 43.107 1.404 RESID 294 (L): H 8.577 8.577 8.530 0.047 RESID 295 (D): N 121.816 121.816 121.556 0.260 RESID 295 (D): HA 4.617 4.617 4.710 -0.093 RESID 295 (D): C 178.594 178.594 178.298 0.296 RESID 295 (D): CA 52.092 52.092 54.294 -2.202 RESID 295 (D): CB 40.970 40.970 43.538 -2.568 RESID 295 (D): H 8.946 8.946 8.187 0.759 RESID 296 (G): N 105.753 105.753 112.670 -6.917 RESID 296 (G): C 174.888 174.888 175.289 -0.401 RESID 296 (G): CA 46.632 46.632 46.154 0.478 RESID 296 (G): H 8.620 8.620 8.754 -0.134 RESID 297 (D): N 119.386 119.386 121.081 -1.695 RESID 297 (D): HA 4.892 4.892 4.619 0.273 RESID 297 (D): C 176.510 176.510 176.886 -0.376 RESID 297 (D): CA 53.998 53.998 54.261 -0.263 RESID 297 (D): CB 41.832 41.832 40.996 0.836 RESID 297 (D): H 8.382 8.382 8.303 0.079 RESID 298 (G): N 108.803 108.803 109.266 -0.463 RESID 298 (G): C 173.448 173.448 173.909 -0.461 RESID 298 (G): CA 45.954 45.954 45.393 0.561 RESID 298 (G): H 8.296 8.296 7.994 0.302 RESID 299 (V): N 123.791 123.791 113.165 10.626 RESID 299 (V): HA 4.010 4.010 4.653 -0.643 RESID 299 (V): C 175.904 175.904 175.013 0.891 RESID 299 (V): CA 61.718 61.718 59.623 2.095 RESID 299 (V): CB 32.150 32.150 35.040 -2.890 RESID 299 (V): H 8.371 8.371 7.211 1.160 RESID 300 (S): N 119.975 119.975 118.252 1.723 RESID 300 (S): HA 4.707 4.707 4.684 0.023 RESID 300 (S): C 177.741 177.741 173.793 3.948 RESID 300 (S): CA 58.471 58.471 58.218 0.253 RESID 300 (S): CB 63.660 63.660 63.173 0.487 RESID 300 (S): H 8.660 8.660 8.844 -0.184 RESID 301 (T): N 117.522 117.522 110.668 6.854 RESID 301 (T): HA 4.457 4.457 4.101 0.356 RESID 301 (T): C 176.867 176.867 175.135 1.732 RESID 301 (T): CA 62.090 62.090 62.129 -0.039 RESID 301 (T): CB 70.195 70.195 68.126 2.070 RESID 301 (T): H 8.780 8.780 7.698 1.082 RESID 302 (G): N 111.817 111.817 109.042 2.775 RESID 302 (G): C 172.472 172.472 174.566 -2.094 RESID 302 (G): CA 45.221 45.221 45.233 -0.012 RESID 302 (G): H 9.374 9.374 8.288 1.086 RESID 303 (S): N 113.609 113.609 117.258 -3.649 RESID 303 (S): HA 5.783 5.783 4.352 1.431 RESID 303 (S): C 172.913 172.913 174.515 -1.602 RESID 303 (S): CA 56.175 56.175 58.839 -2.664 RESID 303 (S): CB 65.255 65.255 63.172 2.083 RESID 303 (S): H 7.446 7.446 7.649 -0.203 RESID 304 (G): N 110.511 110.511 113.252 -2.741 RESID 304 (G): C 172.114 172.114 172.456 -0.342 RESID 304 (G): CA 45.456 45.456 45.880 -0.424 RESID 304 (G): H 9.372 9.372 8.741 0.631 RESID 305 (T): N 114.043 114.043 114.438 -0.395 RESID 305 (T): HA 5.370 5.370 5.034 0.336 RESID 305 (T): C 173.358 173.358 174.450 -1.092 RESID 305 (T): CA 60.382 60.382 60.400 -0.018 RESID 305 (T): CB 72.058 72.058 70.510 1.548 RESID 305 (T): H 8.749 8.749 8.328 0.421 RESID 306 (V): N 121.878 121.878 117.051 4.827 RESID 306 (V): HA 4.334 4.334 4.524 -0.190 RESID 306 (V): C 173.782 173.782 173.398 0.384 RESID 306 (V): CA 60.893 60.893 60.921 -0.028 RESID 306 (V): CB 34.654 34.654 34.901 -0.247 RESID 306 (V): H 8.296 8.296 8.745 -0.449 RESID 307 (S): N 119.963 119.963 117.244 2.719 RESID 307 (S): HA 5.085 5.085 4.766 0.319 RESID 307 (S): C 173.704 173.704 173.667 0.037 RESID 307 (S): CA 55.881 55.881 56.391 -0.509 RESID 307 (S): CB 64.821 64.821 64.631 0.190 RESID 307 (S): H 8.612 8.612 8.402 0.210 RESID 308 (F): N 122.794 122.794 125.905 -3.111 RESID 308 (F): HA 4.849 4.849 4.453 0.396 RESID 308 (F): C 175.685 175.685 176.126 -0.441 RESID 308 (F): CA 57.582 57.582 57.477 0.105 RESID 308 (F): CB 42.226 42.226 41.481 0.745 RESID 308 (F): H 8.774 8.774 8.430 0.344 RESID 309 (Y): N 118.692 118.692 120.680 -1.988 RESID 309 (Y): HA 4.360 4.360 4.303 0.057 RESID 309 (Y): C 175.916 175.916 175.816 0.100 RESID 309 (Y): CA 61.346 61.346 59.968 1.378 RESID 309 (Y): CB 38.808 38.808 38.826 -0.018 RESID 309 (Y): H 8.017 8.017 8.058 -0.041 RESID 310 (D): N 119.062 119.062 115.393 3.669 RESID 310 (D): HA 5.041 5.041 4.803 0.238 RESID 310 (D): C 176.836 176.836 176.573 0.263 RESID 310 (D): CA 52.683 52.683 53.394 -0.711 RESID 310 (D): CB 44.104 44.104 42.248 1.856 RESID 310 (D): H 8.624 8.624 7.972 0.652 RESID 311 (I): N 127.591 127.591 121.839 5.752 RESID 311 (I): HA 4.000 4.000 3.831 0.169 RESID 311 (I): C 176.573 176.573 177.756 -1.183 RESID 311 (I): CA 62.739 62.739 63.812 -1.073 RESID 311 (I): CB 38.342 38.342 37.919 0.423 RESID 311 (I): H 8.715 8.715 8.773 -0.058 RESID 312 (K): N 122.127 122.127 118.209 3.918 RESID 312 (K): HA 4.099 4.099 4.019 0.080 RESID 312 (K): C 179.385 179.385 177.694 1.691 RESID 312 (K): CA 59.436 59.436 58.993 0.443 RESID 312 (K): CB 31.522 31.522 31.644 -0.122 RESID 312 (K): H 8.771 8.771 8.450 0.321 RESID 313 (D): N 120.462 120.462 118.474 1.988 RESID 313 (D): HA 4.318 4.318 4.962 -0.644 RESID 313 (D): C 176.665 176.665 177.382 -0.717 RESID 313 (D): CA 56.269 56.269 55.136 1.133 RESID 313 (D): CB 40.393 40.393 43.535 -3.142 RESID 313 (D): H 7.497 7.497 7.864 -0.367 RESID 314 (L): N 120.966 120.966 122.711 -1.745 RESID 314 (L): HA 3.323 3.323 2.624 0.699 RESID 314 (L): C 178.254 178.254 177.653 0.601 RESID 314 (L): CA 58.940 58.940 58.384 0.556 RESID 314 (L): CB 40.961 40.961 41.759 -0.798 RESID 314 (L): H 6.796 6.796 8.206 -1.410 RESID 315 (H): N 116.437 116.437 116.138 0.299 RESID 315 (H): HA 4.218 4.218 4.240 -0.022 RESID 315 (H): C 178.165 178.165 177.938 0.227 RESID 315 (H): CA 59.444 59.444 60.053 -0.609 RESID 315 (H): CB 29.267 29.267 29.683 -0.416 RESID 315 (H): H 7.763 7.763 7.721 0.042 RESID 316 (R): N 119.648 119.648 118.922 0.726 RESID 316 (R): HA 4.077 4.077 4.071 0.006 RESID 316 (R): C 178.106 178.106 178.199 -0.093 RESID 316 (R): CA 59.167 59.167 59.473 -0.306 RESID 316 (R): CB 30.209 30.209 29.976 0.233 RESID 316 (R): H 7.535 7.535 8.253 -0.718 RESID 317 (A): N 122.271 122.271 123.051 -0.780 RESID 317 (A): HA 4.664 4.664 4.121 0.543 RESID 317 (A): C 179.631 179.631 179.386 0.245 RESID 317 (A): CA 55.333 55.333 55.288 0.045 RESID 317 (A): CB 19.326 19.326 19.356 -0.030 RESID 317 (A): H 8.093 8.093 8.390 -0.297 RESID 318 (I): N 117.899 117.899 115.568 2.331 RESID 318 (I): HA 3.546 3.546 3.852 -0.306 RESID 318 (I): C 177.860 177.860 178.050 -0.190 RESID 318 (I): CA 65.722 65.722 64.641 1.081 RESID 318 (I): CB 38.656 38.656 37.566 1.090 RESID 318 (I): H 7.856 7.856 8.361 -0.505 RESID 319 (E): N 117.559 117.559 120.541 -2.982 RESID 319 (E): HA 3.981 3.981 4.124 -0.143 RESID 319 (E): C 178.569 178.569 177.623 0.946 RESID 319 (E): CA 59.117 59.117 58.694 0.423 RESID 319 (E): CB 29.743 29.743 29.635 0.108 RESID 319 (E): H 7.751 7.751 8.030 -0.279 RESID 320 (K): N 115.932 115.932 118.392 -2.460 RESID 320 (K): HA 3.954 3.954 4.050 -0.096 RESID 320 (K): C 178.029 178.029 178.374 -0.345 RESID 320 (K): CA 58.287 58.287 58.048 0.239 RESID 320 (K): CB 33.204 33.204 32.709 0.495 RESID 320 (K): H 8.138 8.138 7.356 0.782 RESID 321 (Y): N 111.650 111.650 114.109 -2.459 RESID 321 (Y): HA 4.641 4.641 4.604 0.037 RESID 321 (Y): C 176.952 176.952 175.186 1.766 RESID 321 (Y): CA 60.163 60.163 57.890 2.273 RESID 321 (Y): CB 39.407 39.407 38.921 0.486 RESID 321 (Y): H 8.026 8.026 8.077 -0.051 RESID 322 (N): N 118.891 118.891 119.100 -0.209 RESID 322 (N): HA 4.715 4.715 4.736 -0.021 RESID 322 (N): C 176.755 176.755 176.335 0.420 RESID 322 (N): CA 56.550 56.550 54.678 1.872 RESID 322 (N): CB 38.690 38.690 38.492 0.198 RESID 322 (N): H 8.280 8.280 7.677 0.603 RESID 323 (G): N 117.951 117.951 114.518 3.433 RESID 323 (G): C 173.038 173.038 173.559 -0.521 RESID 323 (G): CA 45.729 45.729 45.191 0.538 RESID 323 (G): H 8.985 8.985 9.083 -0.098 RESID 324 (Y): N 124.372 124.372 122.551 1.821 RESID 324 (Y): HA 4.426 4.426 4.778 -0.352 RESID 324 (Y): C 174.379 174.379 173.919 0.460 RESID 324 (Y): CA 58.062 58.062 56.838 1.224 RESID 324 (Y): CB 41.386 41.386 41.067 0.319 RESID 324 (Y): H 7.914 7.914 7.995 -0.081 RESID 325 (S): N 120.876 120.876 120.101 0.775 RESID 325 (S): HA 5.384 5.384 5.229 0.155 RESID 325 (S): C 173.776 173.776 173.197 0.579 RESID 325 (S): CA 56.680 56.680 56.685 -0.005 RESID 325 (S): CB 64.167 64.167 64.671 -0.504 RESID 325 (S): H 7.632 7.632 7.692 -0.061 RESID 326 (I): N 124.535 124.535 124.792 -0.257 RESID 326 (I): HA 4.321 4.321 4.221 0.100 RESID 326 (I): C 174.606 174.606 174.954 -0.348 RESID 326 (I): CA 59.740 59.740 61.327 -1.587 RESID 326 (I): CB 40.124 40.124 39.774 0.350 RESID 326 (I): H 8.808 8.808 7.979 0.829 RESID 327 (E): N 124.750 124.750 122.825 1.925 RESID 327 (E): HA 3.776 3.776 4.022 -0.246 RESID 327 (E): C 175.857 175.857 175.342 0.515 RESID 327 (E): CA 57.053 57.053 57.087 -0.034 RESID 327 (E): CB 27.724 27.724 29.267 -1.543 RESID 327 (E): H 9.208 9.208 8.800 0.408 RESID 328 (G): N 104.063 104.063 104.473 -0.410 RESID 328 (G): C 173.704 173.704 172.797 0.907 RESID 328 (G): CA 45.264 45.264 45.013 0.251 RESID 328 (G): H 8.218 8.218 7.851 0.367 RESID 329 (N): N 122.740 122.740 118.952 3.788 RESID 329 (N): HA 4.741 4.741 4.914 -0.173 RESID 329 (N): C 173.952 173.952 175.587 -1.635 RESID 329 (N): CA 51.900 51.900 52.476 -0.576 RESID 329 (N): CB 38.606 38.606 39.758 -1.152 RESID 329 (N): H 8.177 8.177 8.375 -0.198 RESID 330 (V): N 122.449 122.449 116.513 5.936 RESID 330 (V): HA 4.182 4.182 4.005 0.177 RESID 330 (V): C 176.850 176.850 176.004 0.846 RESID 330 (V): CA 62.411 62.411 62.822 -0.410 RESID 330 (V): CB 31.616 31.616 32.334 -0.718 RESID 330 (V): H 8.486 8.486 8.006 0.480 RESID 331 (L): N 128.505 128.505 122.509 5.996 RESID 331 (L): HA 4.595 4.595 4.918 -0.323 RESID 331 (L): C 176.869 176.869 175.491 1.378 RESID 331 (L): CA 55.864 55.864 54.053 1.811 RESID 331 (L): CB 42.605 42.605 44.182 -1.577 RESID 331 (L): H 9.306 9.306 8.744 0.562 RESID 332 (D): N 123.937 123.937 121.568 2.369 RESID 332 (D): HA 5.207 5.207 5.147 0.060 RESID 332 (D): C 175.510 175.510 175.012 0.498 RESID 332 (D): CA 52.698 52.698 53.372 -0.674 RESID 332 (D): CB 43.615 43.615 44.479 -0.864 RESID 332 (D): H 8.046 8.046 8.519 -0.473 RESID 333 (V): N 125.781 125.781 124.674 1.107 RESID 333 (V): HA 5.108 5.108 5.122 -0.015 RESID 333 (V): C 173.920 173.920 175.689 -1.769 RESID 333 (V): CA 61.360 61.360 60.697 0.663 RESID 333 (V): CB 34.667 34.667 34.200 0.467 RESID 333 (V): H 8.849 8.849 9.425 -0.576 RESID 334 (K): N 123.704 123.704 126.421 -2.717 RESID 334 (K): HA 4.779 4.779 4.773 0.006 RESID 334 (K): C 175.297 175.297 174.635 0.662 RESID 334 (K): CA 54.057 54.057 54.614 -0.557 RESID 334 (K): CB 37.317 37.317 36.798 0.519 RESID 334 (K): H 8.488 8.488 9.317 -0.829 RESID 335 (S): N 115.337 115.337 115.373 -0.036 RESID 335 (S): HA 4.561 4.561 4.759 -0.198 RESID 335 (S): C 175.109 175.109 174.999 0.110 RESID 335 (S): CA 58.691 58.691 57.082 1.609 RESID 335 (S): CB 63.513 63.513 64.251 -0.739 RESID 335 (S): H 8.855 8.855 8.585 0.270 RESID 336 (K): N 126.504 126.504 124.764 1.740 RESID 336 (K): HA 4.183 4.183 4.351 -0.168 RESID 336 (K): C 176.453 176.453 176.114 0.339 RESID 336 (K): CA 57.761 57.761 56.841 0.920 RESID 336 (K): CB 33.776 33.776 32.444 1.332 RESID 336 (K): H 8.593 8.593 8.663 -0.070 RESID 337 (E): N 121.885 121.885 120.186 1.699 RESID 337 (E): HA 4.398 4.398 4.510 -0.112 RESID 337 (E): C 176.505 176.505 174.467 2.038 RESID 337 (E): CA 56.377 56.377 56.265 0.112 RESID 337 (E): CB 30.428 30.428 31.436 -1.008 RESID 337 (E): H 8.559 8.559 7.936 0.623 RESID 338 (S): N 117.544 117.544 118.851 -1.307 RESID 338 (S): HA 4.468 4.468 4.671 -0.203 RESID 338 (S): C 174.613 174.613 172.988 1.625 RESID 338 (S): CA 58.407 58.407 58.124 0.283 RESID 338 (S): CB 63.833 63.833 63.731 0.102 RESID 338 (S): H 8.395 8.395 8.376 0.019 RESID 339 (V): N 121.396 121.396 118.502 2.894 RESID 339 (V): HA 4.096 4.096 4.978 -0.882 RESID 339 (V): C 175.875 175.875 174.286 1.589 RESID 339 (V): CA 62.414 62.414 61.915 0.499 RESID 339 (V): CB 32.530 32.530 34.345 -1.815 RESID 339 (V): H 8.101 8.101 9.029 -0.928 RESID 340 (H): N 122.057 122.057 122.171 -0.114 RESID 340 (H): HA 4.697 4.697 5.212 -0.515 RESID 340 (H): CA 55.454 55.454 55.712 -0.258 RESID 340 (H): CB 29.823 29.823 31.989 -2.166 RESID 340 (H): H 8.418 8.418 9.238 -0.820 RESID 341 (N): HA 4.690 4.690 4.628 0.062 RESID 341 (N): CA 53.004 53.004 52.448 0.556 RESID 341 (N): CB 38.889 38.889 40.898 -2.009 RESID 341 (N): H 8.230 8.230 8.521 -0.291 RESID 342 (H): N 114.997 114.997 120.225 -5.228 RESID 342 (H): HA 4.689 4.689 4.957 -0.268 RESID 342 (H): C 174.685 174.685 173.346 1.339 RESID 342 (H): CA 56.000 56.000 55.843 0.157 RESID 342 (H): CB 29.497 29.497 31.656 -2.159 RESID 342 (H): H 7.931 7.931 8.737 -0.806 RESID 343 (S): N 117.719 117.719 118.982 -1.263 RESID 343 (S): HA 4.713 4.713 4.414 0.299 RESID 343 (S): C 174.201 174.201 172.954 1.247 RESID 343 (S): CA 58.170 58.170 57.487 0.683 RESID 343 (S): CB 64.034 64.034 65.829 -1.796 RESID 343 (S): H 8.453 8.453 7.789 0.664 RESID 344 (D): N 122.534 122.534 121.878 0.656 RESID 344 (D): HA 4.620 4.620 4.634 -0.014 RESID 344 (D): C 176.646 176.646 177.035 -0.389 RESID 344 (D): CA 54.865 54.865 54.105 0.760 RESID 344 (D): CB 41.186 41.186 41.528 -0.342 RESID 344 (D): H 8.493 8.493 8.586 -0.093 RESID 345 (G): N 108.984 108.984 109.837 -0.853 RESID 345 (G): C 174.009 174.009 172.874 1.135 RESID 345 (G): CA 45.311 45.311 44.510 0.801 RESID 345 (G): H 8.333 8.333 7.771 0.562 RESID 346 (D): N 120.258 120.258 119.465 0.793 RESID 346 (D): HA 4.625 4.625 4.725 -0.100 RESID 346 (D): C 176.036 176.036 174.134 1.902 RESID 346 (D): CA 54.404 54.404 53.389 1.015 RESID 346 (D): CB 41.245 41.245 42.749 -1.504 RESID 346 (D): H 8.184 8.184 8.262 -0.078 RESID 347 (D): N 120.309 120.309 120.361 -0.052 RESID 347 (D): HA 4.620 4.620 5.168 -0.547 RESID 347 (D): C 176.037 176.037 174.159 1.878 RESID 347 (D): CA 54.339 54.339 53.642 0.697 RESID 347 (D): CB 40.920 40.920 42.973 -2.053 RESID 347 (D): H 8.366 8.366 8.544 -0.178 RESID 348 (V): N 119.000 119.000 122.118 -3.118 RESID 348 (V): HA 4.131 4.131 4.524 -0.393 RESID 348 (V): C 175.657 175.657 174.076 1.581 RESID 348 (V): CA 62.011 62.011 62.102 -0.091 RESID 348 (V): CB 32.924 32.924 34.560 -1.636 RESID 348 (V): H 7.953 7.953 8.433 -0.480 RESID 349 (D): N 123.953 123.953 125.718 -1.765 RESID 349 (D): HA 4.627 4.627 4.901 -0.274 RESID 349 (D): C 175.592 175.592 174.106 1.486 RESID 349 (D): CA 54.263 54.263 54.340 -0.077 RESID 349 (D): CB 41.188 41.188 41.845 -0.657 RESID 349 (D): H 8.389 8.389 8.406 -0.017 RESID 350 (I): N 122.861 122.861 125.276 -2.415 RESID 350 (I): HA 4.444 4.444 4.473 -0.029 RESID 350 (I): CA 58.382 58.382 59.048 -0.666 RESID 350 (I): CB 38.699 38.699 39.440 -0.741 RESID 350 (I): H 8.039 8.039 8.141 -0.102 RESID 351 (P): HA 4.410 4.410 4.658 -0.248 RESID 351 (P): C 176.898 176.898 175.736 1.162 RESID 351 (P): CA 63.021 63.021 62.929 0.092 RESID 351 (P): CB 32.127 32.127 32.219 -0.093 RESID 352 (M): N 121.346 121.346 119.206 2.140 RESID 352 (M): HA 4.477 4.477 4.766 -0.289 RESID 352 (M): C 176.030 176.030 174.220 1.810 RESID 352 (M): CA 55.216 55.216 54.798 0.418 RESID 352 (M): CB 33.310 33.310 35.675 -2.365 RESID 352 (M): H 8.498 8.498 8.102 0.396 RESID 353 (D): N 121.843 121.843 120.158 1.685 RESID 353 (D): HA 4.620 4.620 4.930 -0.310 RESID 353 (D): C 175.777 175.777 174.194 1.583 RESID 353 (D): CA 54.312 54.312 54.579 -0.267 RESID 353 (D): CB 41.331 41.331 42.863 -1.532 RESID 353 (D): H 8.370 8.370 8.436 -0.066 RESID 354 (D): N 121.165 121.165 120.334 0.831 RESID 354 (D): HA 4.629 4.629 4.836 -0.207 RESID 354 (D): C 176.066 176.066 174.985 1.081 RESID 354 (D): CA 53.996 53.996 53.882 0.114 RESID 354 (D): CB 41.084 41.084 41.461 -0.376 RESID 354 (D): H 8.337 8.337 8.588 -0.251 RESID 355 (S): N 117.366 117.366 117.807 -0.441 RESID 355 (S): HA 4.696 4.696 4.547 0.149 RESID 355 (S): CA 56.639 56.639 58.042 -1.403 RESID 355 (S): CB 63.179 63.179 63.863 -0.684 RESID 355 (S): H 8.238 8.238 8.340 -0.102 RESID 356 (P): HA 4.484 4.484 4.405 0.079 RESID 356 (P): C 176.944 176.944 176.766 0.178 RESID 356 (P): CA 63.156 63.156 63.375 -0.219 RESID 356 (P): CB 32.041 32.041 32.025 0.016 RESID 357 (V): N 120.070 120.070 119.229 0.841 RESID 357 (V): HA 4.129 4.129 3.855 0.274 RESID 357 (V): C 175.274 175.274 174.357 0.917 RESID 357 (V): CA 62.292 62.292 62.782 -0.490 RESID 357 (V): CB 32.704 32.704 32.209 0.495 RESID 357 (V): H 8.255 8.255 7.948 0.307 N HA C CA CB H RESID 262 (E): 2.140 0.490 2.102 0.247 -0.061 0.948 RESID 263 (V): 2.973 0.253 0.394 -1.021 -1.607 0.104 RESID 264 (I): -1.164 -0.004 -0.646 -0.715 0.255 0.233 RESID 265 (V): 5.325 0.112 -1.050 -0.454 0.489 -0.403 RESID 266 (K): -1.856 0.602 1.223 -1.858 3.378 0.543 RESID 267 (N): -1.468 -0.348 1.446 0.287 -1.526 0.239 RESID 268 (L): -5.505 -0.185 ----- -1.162 0.941 0.857 RESID 269 (P): ----- -0.140 0.694 0.303 -1.168 ----- RESID 270 (A): 5.488 -0.249 -2.704 0.675 -0.278 0.509 RESID 271 (S): -4.369 -0.080 0.632 -0.888 -0.491 -0.198 RESID 272 (V): 1.582 -0.240 -0.028 1.644 -1.504 -0.026 RESID 273 (N): 0.013 0.023 -0.351 -1.325 -0.964 -1.038 RESID 274 (W): -5.066 -0.216 -0.312 -0.420 -1.436 -0.254 RESID 275 (Q): 4.441 0.153 -0.175 1.144 -0.355 -1.162 RESID 276 (A): -0.479 0.199 0.767 -0.226 0.280 0.209 RESID 277 (L): -0.015 0.022 -0.202 -0.066 -0.262 0.235 RESID 278 (K): -0.382 -0.280 -0.936 0.790 -0.094 0.226 RESID 279 (D): -1.538 0.069 0.270 0.454 -0.075 0.241 RESID 280 (I): 2.009 0.401 2.880 0.951 1.643 0.722 RESID 281 (F): 4.409 -0.556 0.197 3.732 -1.125 0.438 RESID 282 (K): -1.399 0.522 ----- -0.115 -0.226 -0.014 RESID 283 (E): ----- 0.164 0.133 -0.784 0.481 ----- RESID 284 (C): -0.529 0.120 -3.124 -0.873 0.595 0.218 RESID 285 (G): -3.074 ----- -2.031 -0.997 ----- -0.735 RESID 286 (N): -1.706 -0.257 2.409 1.417 -3.806 0.309 RESID 287 (V): 10.642 -0.891 0.218 1.505 -0.820 0.031 RESID 288 (A): 0.604 -0.133 0.946 1.169 -0.558 0.793 RESID 289 (H): -1.032 -0.249 -1.680 -0.109 -1.361 -0.754 RESID 290 (A): 0.741 0.556 -1.274 -1.241 0.641 -0.679 RESID 291 (D): -0.760 0.214 -0.326 -0.440 1.304 0.128 RESID 292 (V): 3.880 -0.057 0.636 0.325 0.576 -0.271 RESID 293 (E): 3.900 -0.231 -1.761 0.569 -0.251 0.363 RESID 294 (L): -0.227 0.406 0.328 -1.017 1.404 0.047 RESID 295 (D): 0.260 -0.093 0.296 -2.202 -2.568 0.759 RESID 296 (G): -6.917 ----- -0.401 0.478 ----- -0.134 RESID 297 (D): -1.695 0.273 -0.376 -0.263 0.836 0.079 RESID 298 (G): -0.463 ----- -0.461 0.561 ----- 0.302 RESID 299 (V): 10.626 -0.643 0.891 2.095 -2.890 1.160 RESID 300 (S): 1.723 0.023 3.948 0.253 0.487 -0.184 RESID 301 (T): 6.854 0.356 1.732 -0.039 2.070 1.082 RESID 302 (G): 2.775 ----- -2.094 -0.012 ----- 1.086 RESID 303 (S): -3.649 1.431 -1.602 -2.664 2.083 -0.203 RESID 304 (G): -2.741 ----- -0.342 -0.424 ----- 0.631 RESID 305 (T): -0.395 0.336 -1.092 -0.018 1.548 0.421 RESID 306 (V): 4.827 -0.190 0.384 -0.028 -0.247 -0.449 RESID 307 (S): 2.719 0.319 0.037 -0.509 0.190 0.210 RESID 308 (F): -3.111 0.396 -0.441 0.105 0.745 0.344 RESID 309 (Y): -1.988 0.057 0.100 1.378 -0.018 -0.041 RESID 310 (D): 3.669 0.238 0.263 -0.711 1.856 0.652 RESID 311 (I): 5.752 0.169 -1.183 -1.073 0.423 -0.058 RESID 312 (K): 3.918 0.080 1.691 0.443 -0.122 0.321 RESID 313 (D): 1.988 -0.644 -0.717 1.133 -3.142 -0.367 RESID 314 (L): -1.745 0.699 0.601 0.556 -0.798 -1.410 RESID 315 (H): 0.299 -0.022 0.227 -0.609 -0.416 0.042 RESID 316 (R): 0.726 0.006 -0.093 -0.306 0.233 -0.718 RESID 317 (A): -0.780 0.543 0.245 0.045 -0.030 -0.297 RESID 318 (I): 2.331 -0.306 -0.190 1.081 1.090 -0.505 RESID 319 (E): -2.982 -0.143 0.946 0.423 0.108 -0.279 RESID 320 (K): -2.460 -0.096 -0.345 0.239 0.495 0.782 RESID 321 (Y): -2.459 0.037 1.766 2.273 0.486 -0.051 RESID 322 (N): -0.209 -0.021 0.420 1.872 0.198 0.603 RESID 323 (G): 3.433 ----- -0.521 0.538 ----- -0.098 RESID 324 (Y): 1.821 -0.352 0.460 1.224 0.319 -0.081 RESID 325 (S): 0.775 0.155 0.579 -0.005 -0.504 -0.061 RESID 326 (I): -0.257 0.100 -0.348 -1.587 0.350 0.829 RESID 327 (E): 1.925 -0.246 0.515 -0.034 -1.543 0.408 RESID 328 (G): -0.410 ----- 0.907 0.251 ----- 0.367 RESID 329 (N): 3.788 -0.173 -1.635 -0.576 -1.152 -0.198 RESID 330 (V): 5.936 0.177 0.846 -0.410 -0.718 0.480 RESID 331 (L): 5.996 -0.323 1.378 1.811 -1.577 0.562 RESID 332 (D): 2.369 0.060 0.498 -0.674 -0.864 -0.473 RESID 333 (V): 1.107 -0.015 -1.769 0.663 0.467 -0.576 RESID 334 (K): -2.717 0.006 0.662 -0.557 0.519 -0.829 RESID 335 (S): -0.036 -0.198 0.110 1.609 -0.739 0.270 RESID 336 (K): 1.740 -0.168 0.339 0.920 1.332 -0.070 RESID 337 (E): 1.699 -0.112 2.038 0.112 -1.008 0.623 RESID 338 (S): -1.307 -0.203 1.625 0.283 0.102 0.019 RESID 339 (V): 2.894 -0.882 1.589 0.499 -1.815 -0.928 RESID 340 (H): -0.114 -0.515 ----- -0.258 -2.166 -0.820 RESID 341 (N): ----- 0.062 ----- 0.556 -2.009 -0.291 RESID 342 (H): -5.228 -0.268 1.339 0.157 -2.159 -0.806 RESID 343 (S): -1.263 0.299 1.247 0.683 -1.796 0.664 RESID 344 (D): 0.656 -0.014 -0.389 0.760 -0.342 -0.093 RESID 345 (G): -0.853 ----- 1.135 0.801 ----- 0.562 RESID 346 (D): 0.793 -0.100 1.902 1.015 -1.504 -0.078 RESID 347 (D): -0.052 -0.547 1.878 0.697 -2.053 -0.178 RESID 348 (V): -3.118 -0.393 1.581 -0.091 -1.636 -0.480 RESID 349 (D): -1.765 -0.274 1.486 -0.077 -0.657 -0.017 RESID 350 (I): -2.415 -0.029 ----- -0.666 -0.741 -0.102 RESID 351 (P): ----- -0.248 1.162 0.092 -0.093 ----- RESID 352 (M): 2.140 -0.289 1.810 0.418 -2.365 0.396 RESID 353 (D): 1.685 -0.310 1.583 -0.267 -1.532 -0.066 RESID 354 (D): 0.831 -0.207 1.081 0.114 -0.376 -0.251 RESID 355 (S): -0.441 0.149 ----- -1.403 -0.684 -0.102 RESID 356 (P): ----- 0.079 0.178 -0.219 0.016 ----- RESID 357 (V): 0.841 0.274 0.917 -0.490 0.495 0.307 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 91 Average Difference: -0.603 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 104 Average Difference: -0.028 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 91 Average Difference: -0.299 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 97 Average Difference: -0.116 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 89 Average Difference: 0.336 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 92 Average Difference: -0.049 +/- 0.526 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 172.891 0.377 RESID 261 (S): CA 58.056 58.056 58.168 -0.112 RESID 261 (S): CB 64.198 64.198 64.941 -0.743 RESID 262 (E): N 122.466 122.466 121.072 1.394 RESID 262 (E): HA 5.306 5.306 5.095 0.211 RESID 262 (E): C 176.146 176.146 174.310 1.836 RESID 262 (E): CA 55.340 55.340 56.213 -0.873 RESID 262 (E): CB 33.413 33.413 33.015 0.398 RESID 262 (E): H 8.517 8.517 7.683 0.834 RESID 263 (V): N 116.297 116.297 118.097 -1.800 RESID 263 (V): HA 4.961 4.961 4.961 0.000 RESID 263 (V): C 174.278 174.278 173.563 0.715 RESID 263 (V): CA 59.126 59.126 59.516 -0.390 RESID 263 (V): CB 33.779 33.779 35.020 -1.241 RESID 263 (V): H 9.133 9.133 9.179 -0.046 RESID 264 (I): N 121.990 121.990 122.136 -0.146 RESID 264 (I): HA 4.815 4.815 4.883 -0.068 RESID 264 (I): C 174.622 174.622 174.864 -0.242 RESID 264 (I): CA 58.793 58.793 59.794 -1.001 RESID 264 (I): CB 40.049 40.049 40.696 -0.647 RESID 264 (I): H 9.118 9.118 9.002 0.116 RESID 265 (V): N 128.300 128.300 120.891 7.409 RESID 265 (V): HA 5.080 5.080 5.163 -0.083 RESID 265 (V): C 173.923 173.923 174.954 -1.031 RESID 265 (V): CA 60.044 60.044 60.157 -0.113 RESID 265 (V): CB 33.882 33.882 34.660 -0.778 RESID 265 (V): H 8.946 8.946 9.117 -0.171 RESID 266 (K): N 124.310 124.310 126.969 -2.659 RESID 266 (K): HA 5.244 5.244 4.656 0.588 RESID 266 (K): C 175.941 175.941 174.859 1.082 RESID 266 (K): CA 54.595 54.595 55.561 -0.966 RESID 266 (K): CB 36.287 36.287 31.847 4.440 RESID 266 (K): H 9.313 9.313 8.064 1.249 RESID 267 (N): N 114.896 114.896 117.369 -2.473 RESID 267 (N): HA 4.374 4.374 4.707 -0.333 RESID 267 (N): C 176.057 176.057 175.128 0.929 RESID 267 (N): CA 53.649 53.649 53.409 0.240 RESID 267 (N): CB 37.770 37.770 39.760 -1.990 RESID 267 (N): H 8.292 8.292 8.300 -0.008 RESID 268 (L): N 118.978 118.978 124.745 -5.767 RESID 268 (L): HA 4.108 4.108 4.269 -0.161 RESID 268 (L): CA 53.461 53.461 54.724 -1.263 RESID 268 (L): CB 42.731 42.731 41.787 0.944 RESID 268 (L): H 9.053 9.053 8.328 0.725 RESID 269 (P): HA 4.446 4.446 4.862 -0.416 RESID 269 (P): C 178.123 178.123 177.748 0.375 RESID 269 (P): CA 62.348 62.348 61.754 0.594 RESID 269 (P): CB 31.766 31.766 33.231 -1.465 RESID 270 (A): N 126.727 126.727 121.471 5.256 RESID 270 (A): HA 3.971 3.971 4.039 -0.068 RESID 270 (A): C 177.118 177.118 179.224 -2.106 RESID 270 (A): CA 54.690 54.690 54.528 0.162 RESID 270 (A): CB 18.042 18.042 18.242 -0.200 RESID 270 (A): H 8.991 8.991 8.586 0.405 RESID 271 (S): N 108.301 108.301 112.657 -4.356 RESID 271 (S): HA 4.171 4.171 4.268 -0.097 RESID 271 (S): C 175.441 175.441 174.477 0.964 RESID 271 (S): CA 58.570 58.570 59.516 -0.946 RESID 271 (S): CB 62.829 62.829 63.217 -0.388 RESID 271 (S): H 7.685 7.685 7.939 -0.254 RESID 272 (V): N 123.305 123.305 121.639 1.666 RESID 272 (V): HA 3.777 3.777 4.121 -0.344 RESID 272 (V): C 174.279 174.279 173.960 0.319 RESID 272 (V): CA 63.763 63.763 60.605 3.158 RESID 272 (V): CB 31.343 31.343 33.609 -2.266 RESID 272 (V): H 7.331 7.331 7.704 -0.373 RESID 273 (N): N 126.197 126.197 125.079 1.118 RESID 273 (N): HA 4.975 4.975 4.860 0.115 RESID 273 (N): C 176.019 176.019 176.063 -0.044 RESID 273 (N): CA 50.787 50.787 51.836 -1.049 RESID 273 (N): CB 39.270 39.270 40.573 -1.303 RESID 273 (N): H 7.378 7.378 8.634 -1.256 RESID 274 (W): N 118.287 118.287 125.035 -6.748 RESID 274 (W): HA 3.981 3.981 4.361 -0.380 RESID 274 (W): C 176.644 176.644 177.118 -0.474 RESID 274 (W): CA 61.017 61.017 59.804 1.212 RESID 274 (W): CB 27.390 27.390 29.241 -1.851 RESID 274 (W): H 8.812 8.812 8.987 -0.175 RESID 275 (Q): N 122.205 122.205 118.168 4.037 RESID 275 (Q): HA 3.179 3.179 3.047 0.132 RESID 275 (Q): C 177.836 177.836 178.217 -0.381 RESID 275 (Q): CA 59.238 59.238 57.898 1.340 RESID 275 (Q): CB 27.180 27.180 27.881 -0.701 RESID 275 (Q): H 6.826 6.826 8.207 -1.381 RESID 276 (A): N 122.157 122.157 122.743 -0.586 RESID 276 (A): HA 4.154 4.154 4.013 0.141 RESID 276 (A): C 179.907 179.907 179.151 0.756 RESID 276 (A): CA 54.336 54.336 54.461 -0.125 RESID 276 (A): CB 18.551 18.551 18.110 0.441 RESID 276 (A): H 7.716 7.716 7.338 0.378 RESID 277 (L): N 119.644 119.644 119.972 -0.328 RESID 277 (L): HA 3.930 3.930 3.873 0.057 RESID 277 (L): C 178.144 178.144 178.331 -0.187 RESID 277 (L): CA 57.713 57.713 57.875 -0.162 RESID 277 (L): CB 41.636 41.636 42.031 -0.395 RESID 277 (L): H 8.380 8.380 8.023 0.357 RESID 278 (K): N 118.856 118.856 118.272 0.584 RESID 278 (K): HA 3.649 3.649 3.905 -0.256 RESID 278 (K): C 177.396 177.396 178.402 -1.006 RESID 278 (K): CA 60.681 60.681 58.932 1.749 RESID 278 (K): CB 32.020 32.020 31.582 0.438 RESID 278 (K): H 8.093 8.093 7.874 0.219 RESID 279 (D): N 117.543 117.543 118.127 -0.584 RESID 279 (D): HA 4.394 4.394 4.422 -0.028 RESID 279 (D): C 178.768 178.768 178.423 0.345 RESID 279 (D): CA 57.440 57.440 56.521 0.919 RESID 279 (D): CB 40.328 40.328 40.552 -0.224 RESID 279 (D): H 7.878 7.878 7.478 0.400 RESID 280 (I): N 119.942 119.942 118.452 1.490 RESID 280 (I): HA 3.713 3.713 3.341 0.372 RESID 280 (I): C 178.626 178.626 176.025 2.601 RESID 280 (I): CA 64.997 64.997 63.858 1.139 RESID 280 (I): CB 38.933 38.933 37.288 1.645 RESID 280 (I): H 8.019 8.019 7.329 0.690 RESID 281 (F): N 117.034 117.034 113.036 3.998 RESID 281 (F): HA 4.046 4.046 4.486 -0.440 RESID 281 (F): C 177.395 177.395 177.600 -0.205 RESID 281 (F): CA 61.843 61.843 58.476 3.367 RESID 281 (F): CB 39.057 39.057 39.705 -0.648 RESID 281 (F): H 7.797 7.797 7.060 0.737 RESID 282 (K): N 120.974 120.974 122.189 -1.215 RESID 282 (K): HA 5.024 5.024 4.513 0.511 RESID 282 (K): CA 57.912 57.912 58.388 -0.476 RESID 282 (K): CB 31.334 31.334 31.644 -0.310 RESID 282 (K): H 8.570 8.570 8.101 0.469 RESID 283 (E): HA 4.251 4.251 4.130 0.121 RESID 283 (E): C 177.719 177.719 177.679 0.040 RESID 283 (E): CA 58.107 58.107 58.832 -0.725 RESID 283 (E): CB 29.676 29.676 28.803 0.873 RESID 284 (C): N 115.390 115.390 116.382 -0.992 RESID 284 (C): HA 4.380 4.380 4.318 0.062 RESID 284 (C): C 172.561 172.561 175.771 -3.210 RESID 284 (C): CA 59.478 59.478 59.778 -0.300 RESID 284 (C): CB 28.969 28.969 27.431 1.538 RESID 284 (C): H 8.256 8.256 8.129 0.127 RESID 285 (G): N 104.599 104.599 107.823 -3.224 RESID 285 (G): C 171.719 171.719 173.847 -2.128 RESID 285 (G): CA 44.256 44.256 45.618 -1.363 RESID 285 (G): H 7.442 7.442 8.336 -0.894 RESID 286 (N): N 115.645 115.645 117.451 -1.806 RESID 286 (N): HA 4.846 4.846 5.169 -0.323 RESID 286 (N): C 175.699 175.699 173.641 2.058 RESID 286 (N): CA 53.958 53.958 52.290 1.668 RESID 286 (N): CB 38.340 38.340 41.245 -2.905 RESID 286 (N): H 8.269 8.269 8.128 0.141 RESID 287 (V): N 127.952 127.952 118.257 9.695 RESID 287 (V): HA 3.695 3.695 4.475 -0.780 RESID 287 (V): C 175.170 175.170 174.526 0.644 RESID 287 (V): CA 62.414 62.414 60.828 1.587 RESID 287 (V): CB 33.631 33.631 35.079 -1.448 RESID 287 (V): H 8.543 8.543 8.595 -0.052 RESID 288 (A): N 131.483 131.483 129.955 1.528 RESID 288 (A): HA 3.997 3.997 4.234 -0.237 RESID 288 (A): C 177.456 177.456 175.810 1.646 RESID 288 (A): CA 53.564 53.564 51.312 2.252 RESID 288 (A): CB 18.061 18.061 19.408 -1.347 RESID 288 (A): H 8.655 8.655 8.103 0.552 RESID 289 (H): N 114.051 114.051 117.128 -3.077 RESID 289 (H): HA 4.488 4.488 4.695 -0.207 RESID 289 (H): C 171.348 171.348 172.922 -1.574 RESID 289 (H): CA 55.454 55.454 56.123 -0.669 RESID 289 (H): CB 32.093 32.093 33.410 -1.317 RESID 289 (H): H 7.212 7.212 7.880 -0.668 RESID 290 (A): N 124.846 124.846 124.112 0.734 RESID 290 (A): HA 5.005 5.005 4.613 0.392 RESID 290 (A): C 174.099 174.099 174.834 -0.735 RESID 290 (A): CA 51.062 51.062 51.296 -0.234 RESID 290 (A): CB 22.636 22.636 21.799 0.837 RESID 290 (A): H 7.907 7.907 7.457 0.450 RESID 291 (D): N 118.737 118.737 118.489 0.248 RESID 291 (D): HA 4.819 4.819 4.712 0.107 RESID 291 (D): C 173.359 173.359 173.952 -0.593 RESID 291 (D): CA 53.586 53.586 53.193 0.393 RESID 291 (D): CB 45.457 45.457 44.672 0.784 RESID 291 (D): H 8.679 8.679 8.769 -0.090 RESID 292 (V): N 120.248 120.248 120.036 0.212 RESID 292 (V): HA 4.343 4.343 4.347 -0.004 RESID 292 (V): C 175.184 175.184 174.093 1.091 RESID 292 (V): CA 61.907 61.907 61.702 0.205 RESID 292 (V): CB 35.015 35.015 35.108 -0.093 RESID 292 (V): H 7.817 7.817 8.232 -0.415 RESID 293 (E): N 129.140 129.140 125.871 3.269 RESID 293 (E): HA 4.172 4.172 4.641 -0.469 RESID 293 (E): C 174.799 174.799 175.606 -0.807 RESID 293 (E): CA 57.115 57.115 55.292 1.823 RESID 293 (E): CB 29.614 29.614 31.650 -2.036 RESID 293 (E): H 8.873 8.873 8.698 0.175 RESID 294 (L): N 126.161 126.161 126.071 0.090 RESID 294 (L): HA 5.005 5.005 4.854 0.151 RESID 294 (L): C 177.922 177.922 177.300 0.622 RESID 294 (L): CA 52.857 52.857 53.176 -0.320 RESID 294 (L): CB 44.511 44.511 43.558 0.953 RESID 294 (L): H 8.577 8.577 8.543 0.033 RESID 295 (D): N 121.816 121.816 119.879 1.937 RESID 295 (D): HA 4.617 4.617 4.443 0.174 RESID 295 (D): C 178.594 178.594 177.983 0.611 RESID 295 (D): CA 52.092 52.092 55.022 -2.930 RESID 295 (D): CB 40.970 40.970 42.350 -1.380 RESID 295 (D): H 8.946 8.946 8.332 0.614 RESID 296 (G): N 105.753 105.753 110.772 -5.019 RESID 296 (G): C 174.888 174.888 174.637 0.251 RESID 296 (G): CA 46.632 46.632 45.890 0.742 RESID 296 (G): H 8.620 8.620 8.789 -0.169 RESID 297 (D): N 119.386 119.386 120.158 -0.772 RESID 297 (D): HA 4.892 4.892 4.700 0.192 RESID 297 (D): C 176.510 176.510 176.613 -0.103 RESID 297 (D): CA 53.998 53.998 53.953 0.045 RESID 297 (D): CB 41.832 41.832 42.200 -0.368 RESID 297 (D): H 8.382 8.382 8.139 0.243 RESID 298 (G): N 108.803 108.803 108.210 0.593 RESID 298 (G): C 173.448 173.448 175.072 -1.624 RESID 298 (G): CA 45.954 45.954 45.339 0.615 RESID 298 (G): H 8.296 8.296 8.075 0.221 RESID 299 (V): N 123.791 123.791 122.368 1.423 RESID 299 (V): HA 4.010 4.010 4.052 -0.042 RESID 299 (V): C 175.904 175.904 175.197 0.707 RESID 299 (V): CA 61.718 61.718 61.992 -0.274 RESID 299 (V): CB 32.150 32.150 29.674 2.476 RESID 299 (V): H 8.371 8.371 8.536 -0.165 RESID 300 (S): N 119.975 119.975 115.931 4.044 RESID 300 (S): HA 4.707 4.707 4.110 0.597 RESID 300 (S): C 177.741 177.741 174.063 3.678 RESID 300 (S): CA 58.471 58.471 60.078 -1.607 RESID 300 (S): CB 63.660 63.660 63.286 0.374 RESID 300 (S): H 8.660 8.660 8.197 0.463 RESID 301 (T): N 117.522 117.522 110.700 6.822 RESID 301 (T): HA 4.457 4.457 4.461 -0.004 RESID 301 (T): C 176.867 176.867 175.772 1.095 RESID 301 (T): CA 62.090 62.090 62.785 -0.695 RESID 301 (T): CB 70.195 70.195 70.252 -0.057 RESID 301 (T): H 8.780 8.780 8.772 0.008 RESID 302 (G): N 111.817 111.817 110.573 1.244 RESID 302 (G): C 172.472 172.472 174.236 -1.764 RESID 302 (G): CA 45.221 45.221 46.002 -0.781 RESID 302 (G): H 9.374 9.374 8.281 1.093 RESID 303 (S): N 113.609 113.609 121.077 -7.468 RESID 303 (S): HA 5.783 5.783 4.392 1.391 RESID 303 (S): C 172.913 172.913 174.350 -1.437 RESID 303 (S): CA 56.175 56.175 59.258 -3.083 RESID 303 (S): CB 65.255 65.255 62.977 2.278 RESID 303 (S): H 7.446 7.446 7.872 -0.426 RESID 304 (G): N 110.511 110.511 111.605 -1.094 RESID 304 (G): C 172.114 172.114 172.546 -0.432 RESID 304 (G): CA 45.456 45.456 44.546 0.910 RESID 304 (G): H 9.372 9.372 7.777 1.595 RESID 305 (T): N 114.043 114.043 115.980 -1.937 RESID 305 (T): HA 5.370 5.370 5.178 0.192 RESID 305 (T): C 173.358 173.358 173.496 -0.138 RESID 305 (T): CA 60.382 60.382 62.109 -1.727 RESID 305 (T): CB 72.058 72.058 71.277 0.781 RESID 305 (T): H 8.749 8.749 8.797 -0.048 RESID 306 (V): N 121.878 121.878 126.443 -4.565 RESID 306 (V): HA 4.334 4.334 4.471 -0.137 RESID 306 (V): C 173.782 173.782 174.441 -0.659 RESID 306 (V): CA 60.893 60.893 61.312 -0.419 RESID 306 (V): CB 34.654 34.654 33.429 1.225 RESID 306 (V): H 8.296 8.296 9.379 -1.083 RESID 307 (S): N 119.963 119.963 123.394 -3.431 RESID 307 (S): HA 5.085 5.085 4.823 0.262 RESID 307 (S): C 173.704 173.704 173.278 0.426 RESID 307 (S): CA 55.881 55.881 58.206 -2.325 RESID 307 (S): CB 64.821 64.821 63.590 1.231 RESID 307 (S): H 8.612 8.612 8.524 0.088 RESID 308 (F): N 122.794 122.794 126.268 -3.474 RESID 308 (F): HA 4.849 4.849 4.323 0.526 RESID 308 (F): C 175.685 175.685 176.707 -1.022 RESID 308 (F): CA 57.582 57.582 58.154 -0.572 RESID 308 (F): CB 42.226 42.226 40.962 1.264 RESID 308 (F): H 8.774 8.774 8.370 0.404 RESID 309 (Y): N 118.692 118.692 119.359 -0.667 RESID 309 (Y): HA 4.360 4.360 4.205 0.155 RESID 309 (Y): C 175.916 175.916 176.125 -0.209 RESID 309 (Y): CA 61.346 61.346 60.529 0.817 RESID 309 (Y): CB 38.808 38.808 38.589 0.219 RESID 309 (Y): H 8.017 8.017 7.973 0.044 RESID 310 (D): N 119.062 119.062 114.488 4.574 RESID 310 (D): HA 5.041 5.041 4.868 0.173 RESID 310 (D): C 176.836 176.836 176.049 0.787 RESID 310 (D): CA 52.683 52.683 53.508 -0.825 RESID 310 (D): CB 44.104 44.104 41.949 2.155 RESID 310 (D): H 8.624 8.624 8.005 0.619 RESID 311 (I): N 127.591 127.591 122.586 5.005 RESID 311 (I): HA 4.000 4.000 3.952 0.048 RESID 311 (I): C 176.573 176.573 177.316 -0.743 RESID 311 (I): CA 62.739 62.739 64.899 -2.160 RESID 311 (I): CB 38.342 38.342 38.290 0.052 RESID 311 (I): H 8.715 8.715 8.470 0.245 RESID 312 (K): N 122.127 122.127 118.645 3.482 RESID 312 (K): HA 4.099 4.099 4.013 0.086 RESID 312 (K): C 179.385 179.385 178.813 0.572 RESID 312 (K): CA 59.436 59.436 59.185 0.251 RESID 312 (K): CB 31.522 31.522 30.906 0.616 RESID 312 (K): H 8.771 8.771 8.486 0.285 RESID 313 (D): N 120.462 120.462 120.886 -0.424 RESID 313 (D): HA 4.318 4.318 4.769 -0.451 RESID 313 (D): C 176.665 176.665 178.398 -1.733 RESID 313 (D): CA 56.269 56.269 56.179 0.090 RESID 313 (D): CB 40.393 40.393 41.713 -1.320 RESID 313 (D): H 7.497 7.497 7.736 -0.239 RESID 314 (L): N 120.966 120.966 123.430 -2.464 RESID 314 (L): HA 3.323 3.323 3.619 -0.296 RESID 314 (L): C 178.254 178.254 177.785 0.469 RESID 314 (L): CA 58.940 58.940 58.128 0.812 RESID 314 (L): CB 40.961 40.961 41.789 -0.829 RESID 314 (L): H 6.796 6.796 8.120 -1.324 RESID 315 (H): N 116.437 116.437 115.657 0.780 RESID 315 (H): HA 4.218 4.218 4.261 -0.043 RESID 315 (H): C 178.165 178.165 177.428 0.737 RESID 315 (H): CA 59.444 59.444 59.158 0.285 RESID 315 (H): CB 29.267 29.267 29.773 -0.506 RESID 315 (H): H 7.763 7.763 8.311 -0.548 RESID 316 (R): N 119.648 119.648 119.136 0.512 RESID 316 (R): HA 4.077 4.077 4.094 -0.017 RESID 316 (R): C 178.106 178.106 177.865 0.241 RESID 316 (R): CA 59.167 59.167 58.936 0.231 RESID 316 (R): CB 30.209 30.209 30.409 -0.200 RESID 316 (R): H 7.535 7.535 7.601 -0.066 RESID 317 (A): N 122.271 122.271 123.091 -0.820 RESID 317 (A): HA 4.664 4.664 3.855 0.809 RESID 317 (A): C 179.631 179.631 179.625 0.006 RESID 317 (A): CA 55.333 55.333 55.292 0.041 RESID 317 (A): CB 19.326 19.326 19.068 0.258 RESID 317 (A): H 8.093 8.093 8.337 -0.244 RESID 318 (I): N 117.899 117.899 115.040 2.859 RESID 318 (I): HA 3.546 3.546 3.877 -0.331 RESID 318 (I): C 177.860 177.860 177.396 0.464 RESID 318 (I): CA 65.722 65.722 64.392 1.330 RESID 318 (I): CB 38.656 38.656 37.395 1.261 RESID 318 (I): H 7.856 7.856 8.237 -0.381 RESID 319 (E): N 117.559 117.559 120.420 -2.861 RESID 319 (E): HA 3.981 3.981 4.173 -0.192 RESID 319 (E): C 178.569 178.569 177.763 0.806 RESID 319 (E): CA 59.117 59.117 58.443 0.674 RESID 319 (E): CB 29.743 29.743 29.871 -0.128 RESID 319 (E): H 7.751 7.751 7.631 0.120 RESID 320 (K): N 115.932 115.932 118.279 -2.347 RESID 320 (K): HA 3.954 3.954 3.943 0.011 RESID 320 (K): C 178.029 178.029 178.593 -0.564 RESID 320 (K): CA 58.287 58.287 58.597 -0.310 RESID 320 (K): CB 33.204 33.204 32.794 0.410 RESID 320 (K): H 8.138 8.138 7.706 0.432 RESID 321 (Y): N 111.650 111.650 113.962 -2.312 RESID 321 (Y): HA 4.641 4.641 4.559 0.082 RESID 321 (Y): C 176.952 176.952 175.437 1.515 RESID 321 (Y): CA 60.163 60.163 56.843 3.321 RESID 321 (Y): CB 39.407 39.407 38.830 0.577 RESID 321 (Y): H 8.026 8.026 7.971 0.055 RESID 322 (N): N 118.891 118.891 118.814 0.077 RESID 322 (N): HA 4.715 4.715 4.481 0.234 RESID 322 (N): C 176.755 176.755 176.575 0.180 RESID 322 (N): CA 56.550 56.550 54.642 1.908 RESID 322 (N): CB 38.690 38.690 38.366 0.324 RESID 322 (N): H 8.280 8.280 7.834 0.446 RESID 323 (G): N 117.951 117.951 114.158 3.793 RESID 323 (G): C 173.038 173.038 173.327 -0.289 RESID 323 (G): CA 45.729 45.729 45.192 0.537 RESID 323 (G): H 8.985 8.985 8.793 0.192 RESID 324 (Y): N 124.372 124.372 122.737 1.635 RESID 324 (Y): HA 4.426 4.426 4.759 -0.333 RESID 324 (Y): C 174.379 174.379 174.057 0.322 RESID 324 (Y): CA 58.062 58.062 56.689 1.373 RESID 324 (Y): CB 41.386 41.386 40.783 0.603 RESID 324 (Y): H 7.914 7.914 7.962 -0.048 RESID 325 (S): N 120.876 120.876 121.083 -0.207 RESID 325 (S): HA 5.384 5.384 5.137 0.247 RESID 325 (S): C 173.776 173.776 173.276 0.500 RESID 325 (S): CA 56.680 56.680 56.812 -0.132 RESID 325 (S): CB 64.167 64.167 64.581 -0.414 RESID 325 (S): H 7.632 7.632 7.922 -0.290 RESID 326 (I): N 124.535 124.535 125.263 -0.728 RESID 326 (I): HA 4.321 4.321 4.142 0.179 RESID 326 (I): C 174.606 174.606 174.994 -0.388 RESID 326 (I): CA 59.740 59.740 61.183 -1.443 RESID 326 (I): CB 40.124 40.124 39.727 0.397 RESID 326 (I): H 8.808 8.808 7.968 0.840 RESID 327 (E): N 124.750 124.750 122.032 2.718 RESID 327 (E): HA 3.776 3.776 4.045 -0.269 RESID 327 (E): C 175.857 175.857 175.522 0.335 RESID 327 (E): CA 57.053 57.053 57.136 -0.083 RESID 327 (E): CB 27.724 27.724 28.973 -1.249 RESID 327 (E): H 9.208 9.208 8.747 0.461 RESID 328 (G): N 104.063 104.063 105.084 -1.021 RESID 328 (G): C 173.704 173.704 172.750 0.954 RESID 328 (G): CA 45.264 45.264 45.065 0.199 RESID 328 (G): H 8.218 8.218 7.914 0.304 RESID 329 (N): N 122.740 122.740 118.848 3.892 RESID 329 (N): HA 4.741 4.741 4.938 -0.197 RESID 329 (N): C 173.952 173.952 175.912 -1.960 RESID 329 (N): CA 51.900 51.900 52.563 -0.663 RESID 329 (N): CB 38.606 38.606 39.758 -1.152 RESID 329 (N): H 8.177 8.177 8.337 -0.160 RESID 330 (V): N 122.449 122.449 115.440 7.009 RESID 330 (V): HA 4.182 4.182 3.971 0.211 RESID 330 (V): C 176.850 176.850 175.972 0.878 RESID 330 (V): CA 62.411 62.411 62.864 -0.453 RESID 330 (V): CB 31.616 31.616 32.502 -0.886 RESID 330 (V): H 8.486 8.486 8.057 0.429 RESID 331 (L): N 128.505 128.505 124.945 3.560 RESID 331 (L): HA 4.595 4.595 4.349 0.246 RESID 331 (L): C 176.869 176.869 176.302 0.567 RESID 331 (L): CA 55.864 55.864 55.478 0.386 RESID 331 (L): CB 42.605 42.605 42.804 -0.199 RESID 331 (L): H 9.306 9.306 8.403 0.903 RESID 332 (D): N 123.937 123.937 124.154 -0.217 RESID 332 (D): HA 5.207 5.207 5.242 -0.035 RESID 332 (D): C 175.510 175.510 175.035 0.475 RESID 332 (D): CA 52.698 52.698 52.941 -0.243 RESID 332 (D): CB 43.615 43.615 42.743 0.872 RESID 332 (D): H 8.046 8.046 8.623 -0.577 RESID 333 (V): N 125.781 125.781 126.119 -0.338 RESID 333 (V): HA 5.108 5.108 4.699 0.409 RESID 333 (V): C 173.920 173.920 175.811 -1.891 RESID 333 (V): CA 61.360 61.360 61.398 -0.038 RESID 333 (V): CB 34.667 34.667 33.186 1.481 RESID 333 (V): H 8.849 8.849 9.433 -0.584 RESID 334 (K): N 123.704 123.704 128.096 -4.392 RESID 334 (K): HA 4.779 4.779 4.741 0.038 RESID 334 (K): C 175.297 175.297 174.624 0.673 RESID 334 (K): CA 54.057 54.057 54.834 -0.777 RESID 334 (K): CB 37.317 37.317 36.766 0.551 RESID 334 (K): H 8.488 8.488 8.863 -0.375 RESID 335 (S): N 115.337 115.337 115.448 -0.111 RESID 335 (S): HA 4.561 4.561 4.701 -0.140 RESID 335 (S): C 175.109 175.109 174.331 0.778 RESID 335 (S): CA 58.691 58.691 57.186 1.505 RESID 335 (S): CB 63.513 63.513 65.597 -2.084 RESID 335 (S): H 8.855 8.855 8.624 0.231 RESID 336 (K): N 126.504 126.504 123.216 3.288 RESID 336 (K): HA 4.183 4.183 4.297 -0.114 RESID 336 (K): C 176.453 176.453 175.670 0.783 RESID 336 (K): CA 57.761 57.761 56.426 1.335 RESID 336 (K): CB 33.776 33.776 31.520 2.256 RESID 336 (K): H 8.593 8.593 8.849 -0.256 RESID 337 (E): N 121.885 121.885 120.594 1.291 RESID 337 (E): HA 4.398 4.398 4.437 -0.039 RESID 337 (E): C 176.505 176.505 174.390 2.115 RESID 337 (E): CA 56.377 56.377 56.140 0.237 RESID 337 (E): CB 30.428 30.428 31.648 -1.220 RESID 337 (E): H 8.559 8.559 7.838 0.721 RESID 338 (S): N 117.544 117.544 118.015 -0.471 RESID 338 (S): HA 4.468 4.468 4.738 -0.270 RESID 338 (S): C 174.613 174.613 172.798 1.815 RESID 338 (S): CA 58.407 58.407 57.536 0.871 RESID 338 (S): CB 63.833 63.833 64.128 -0.295 RESID 338 (S): H 8.395 8.395 8.236 0.159 RESID 339 (V): N 121.396 121.396 117.736 3.660 RESID 339 (V): HA 4.096 4.096 4.516 -0.420 RESID 339 (V): C 175.875 175.875 174.275 1.600 RESID 339 (V): CA 62.414 62.414 61.434 0.981 RESID 339 (V): CB 32.530 32.530 33.555 -1.025 RESID 339 (V): H 8.101 8.101 8.696 -0.595 RESID 340 (H): N 122.057 122.057 122.497 -0.440 RESID 340 (H): HA 4.697 4.697 4.961 -0.264 RESID 340 (H): CA 55.454 55.454 57.085 -1.631 RESID 340 (H): CB 29.823 29.823 30.779 -0.956 RESID 340 (H): H 8.418 8.418 8.832 -0.414 RESID 341 (N): HA 4.690 4.690 4.722 -0.032 RESID 341 (N): CA 53.004 53.004 52.630 0.374 RESID 341 (N): CB 38.889 38.889 39.739 -0.850 RESID 341 (N): H 8.230 8.230 8.586 -0.356 RESID 342 (H): N 114.997 114.997 116.958 -1.961 RESID 342 (H): HA 4.689 4.689 4.418 0.271 RESID 342 (H): C 174.685 174.685 173.703 0.982 RESID 342 (H): CA 56.000 56.000 57.269 -1.269 RESID 342 (H): CB 29.497 29.497 29.136 0.361 RESID 342 (H): H 7.931 7.931 8.223 -0.292 RESID 343 (S): N 117.719 117.719 113.321 4.398 RESID 343 (S): HA 4.713 4.713 4.617 0.096 RESID 343 (S): C 174.201 174.201 174.010 0.191 RESID 343 (S): CA 58.170 58.170 58.904 -0.734 RESID 343 (S): CB 64.034 64.034 62.977 1.057 RESID 343 (S): H 8.453 8.453 8.069 0.384 RESID 344 (D): N 122.534 122.534 120.831 1.703 RESID 344 (D): HA 4.620 4.620 4.865 -0.245 RESID 344 (D): C 176.646 176.646 176.191 0.455 RESID 344 (D): CA 54.865 54.865 54.039 0.826 RESID 344 (D): CB 41.186 41.186 41.301 -0.115 RESID 344 (D): H 8.493 8.493 8.233 0.260 RESID 345 (G): N 108.984 108.984 108.636 0.348 RESID 345 (G): C 174.009 174.009 172.959 1.050 RESID 345 (G): CA 45.311 45.311 44.362 0.949 RESID 345 (G): H 8.333 8.333 8.136 0.197 RESID 346 (D): N 120.258 120.258 120.359 -0.101 RESID 346 (D): HA 4.625 4.625 5.177 -0.552 RESID 346 (D): C 176.036 176.036 174.943 1.093 RESID 346 (D): CA 54.404 54.404 54.222 0.182 RESID 346 (D): CB 41.245 41.245 43.747 -2.502 RESID 346 (D): H 8.184 8.184 8.994 -0.810 RESID 347 (D): N 120.309 120.309 120.087 0.222 RESID 347 (D): HA 4.620 4.620 5.105 -0.485 RESID 347 (D): C 176.037 176.037 174.469 1.568 RESID 347 (D): CA 54.339 54.339 53.305 1.034 RESID 347 (D): CB 40.920 40.920 43.812 -2.892 RESID 347 (D): H 8.366 8.366 8.553 -0.187 RESID 348 (V): N 119.000 119.000 119.935 -0.935 RESID 348 (V): HA 4.131 4.131 4.557 -0.426 RESID 348 (V): C 175.657 175.657 173.439 2.218 RESID 348 (V): CA 62.011 62.011 62.405 -0.394 RESID 348 (V): CB 32.924 32.924 34.749 -1.825 RESID 348 (V): H 7.953 7.953 8.673 -0.720 RESID 349 (D): N 123.953 123.953 127.166 -3.213 RESID 349 (D): HA 4.627 4.627 5.076 -0.449 RESID 349 (D): C 175.592 175.592 174.259 1.333 RESID 349 (D): CA 54.263 54.263 53.732 0.531 RESID 349 (D): CB 41.188 41.188 42.215 -1.027 RESID 349 (D): H 8.389 8.389 8.692 -0.303 RESID 350 (I): N 122.861 122.861 122.556 0.305 RESID 350 (I): HA 4.444 4.444 4.723 -0.279 RESID 350 (I): CA 58.382 58.382 58.874 -0.492 RESID 350 (I): CB 38.699 38.699 38.867 -0.168 RESID 350 (I): H 8.039 8.039 8.016 0.023 RESID 351 (P): HA 4.410 4.410 4.647 -0.237 RESID 351 (P): C 176.898 176.898 175.863 1.035 RESID 351 (P): CA 63.021 63.021 62.981 0.040 RESID 351 (P): CB 32.127 32.127 32.800 -0.673 RESID 352 (M): N 121.346 121.346 119.270 2.076 RESID 352 (M): HA 4.477 4.477 4.608 -0.131 RESID 352 (M): C 176.030 176.030 175.228 0.802 RESID 352 (M): CA 55.216 55.216 55.511 -0.295 RESID 352 (M): CB 33.310 33.310 33.751 -0.440 RESID 352 (M): H 8.498 8.498 8.310 0.188 RESID 353 (D): N 121.843 121.843 119.704 2.139 RESID 353 (D): HA 4.620 4.620 4.937 -0.317 RESID 353 (D): C 175.777 175.777 174.099 1.678 RESID 353 (D): CA 54.312 54.312 54.342 -0.030 RESID 353 (D): CB 41.331 41.331 43.186 -1.855 RESID 353 (D): H 8.370 8.370 8.154 0.216 RESID 354 (D): N 121.165 121.165 120.862 0.303 RESID 354 (D): HA 4.629 4.629 4.870 -0.241 RESID 354 (D): C 176.066 176.066 174.371 1.695 RESID 354 (D): CA 53.996 53.996 54.553 -0.557 RESID 354 (D): CB 41.084 41.084 41.423 -0.339 RESID 354 (D): H 8.337 8.337 8.681 -0.344 RESID 355 (S): N 117.366 117.366 118.862 -1.496 RESID 355 (S): HA 4.696 4.696 4.902 -0.206 RESID 355 (S): CA 56.639 56.639 56.621 0.018 RESID 355 (S): CB 63.179 63.179 63.929 -0.750 RESID 355 (S): H 8.238 8.238 8.106 0.132 RESID 356 (P): HA 4.484 4.484 4.781 -0.297 RESID 356 (P): C 176.944 176.944 175.388 1.556 RESID 356 (P): CA 63.156 63.156 62.883 0.273 RESID 356 (P): CB 32.041 32.041 32.950 -0.909 RESID 357 (V): N 120.070 120.070 121.043 -0.973 RESID 357 (V): HA 4.129 4.129 4.530 -0.401 RESID 357 (V): C 175.274 175.274 174.151 1.123 RESID 357 (V): CA 62.292 62.292 62.130 0.162 RESID 357 (V): CB 32.704 32.704 34.465 -1.762 RESID 357 (V): H 8.255 8.255 8.785 -0.530 N HA C CA CB H RESID 262 (E): 1.394 0.211 1.836 -0.873 0.398 0.834 RESID 263 (V): -1.800 0.000 0.715 -0.390 -1.241 -0.046 RESID 264 (I): -0.146 -0.068 -0.242 -1.001 -0.647 0.116 RESID 265 (V): 7.409 -0.083 -1.031 -0.113 -0.778 -0.171 RESID 266 (K): -2.659 0.588 1.082 -0.966 4.440 1.249 RESID 267 (N): -2.473 -0.333 0.929 0.240 -1.990 -0.008 RESID 268 (L): -5.767 -0.161 ----- -1.263 0.944 0.725 RESID 269 (P): ----- -0.416 0.375 0.594 -1.465 ----- RESID 270 (A): 5.256 -0.068 -2.106 0.162 -0.200 0.405 RESID 271 (S): -4.356 -0.097 0.964 -0.946 -0.388 -0.254 RESID 272 (V): 1.666 -0.344 0.319 3.158 -2.266 -0.373 RESID 273 (N): 1.118 0.115 -0.044 -1.049 -1.303 -1.256 RESID 274 (W): -6.748 -0.380 -0.474 1.212 -1.851 -0.175 RESID 275 (Q): 4.037 0.132 -0.381 1.340 -0.701 -1.381 RESID 276 (A): -0.586 0.141 0.756 -0.125 0.441 0.378 RESID 277 (L): -0.328 0.057 -0.187 -0.162 -0.395 0.357 RESID 278 (K): 0.584 -0.256 -1.006 1.749 0.438 0.219 RESID 279 (D): -0.584 -0.028 0.345 0.919 -0.224 0.400 RESID 280 (I): 1.490 0.372 2.601 1.139 1.645 0.690 RESID 281 (F): 3.998 -0.440 -0.205 3.367 -0.648 0.737 RESID 282 (K): -1.215 0.511 ----- -0.476 -0.310 0.469 RESID 283 (E): ----- 0.121 0.040 -0.725 0.873 ----- RESID 284 (C): -0.992 0.062 -3.210 -0.300 1.538 0.127 RESID 285 (G): -3.224 ----- -2.128 -1.363 ----- -0.894 RESID 286 (N): -1.806 -0.323 2.058 1.668 -2.905 0.141 RESID 287 (V): 9.695 -0.780 0.644 1.587 -1.448 -0.052 RESID 288 (A): 1.528 -0.237 1.646 2.252 -1.347 0.552 RESID 289 (H): -3.077 -0.207 -1.574 -0.669 -1.317 -0.668 RESID 290 (A): 0.734 0.392 -0.735 -0.234 0.837 0.450 RESID 291 (D): 0.248 0.107 -0.593 0.393 0.784 -0.090 RESID 292 (V): 0.212 -0.004 1.091 0.205 -0.093 -0.415 RESID 293 (E): 3.269 -0.469 -0.807 1.823 -2.036 0.175 RESID 294 (L): 0.090 0.151 0.622 -0.320 0.953 0.033 RESID 295 (D): 1.937 0.174 0.611 -2.930 -1.380 0.614 RESID 296 (G): -5.019 ----- 0.251 0.742 ----- -0.169 RESID 297 (D): -0.772 0.192 -0.103 0.045 -0.368 0.243 RESID 298 (G): 0.593 ----- -1.624 0.615 ----- 0.221 RESID 299 (V): 1.423 -0.042 0.707 -0.274 2.476 -0.165 RESID 300 (S): 4.044 0.597 3.678 -1.607 0.374 0.463 RESID 301 (T): 6.822 -0.004 1.095 -0.695 -0.057 0.008 RESID 302 (G): 1.244 ----- -1.764 -0.781 ----- 1.093 RESID 303 (S): -7.468 1.391 -1.437 -3.083 2.278 -0.426 RESID 304 (G): -1.094 ----- -0.432 0.910 ----- 1.595 RESID 305 (T): -1.937 0.192 -0.138 -1.727 0.781 -0.048 RESID 306 (V): -4.565 -0.137 -0.659 -0.419 1.225 -1.083 RESID 307 (S): -3.431 0.262 0.426 -2.325 1.231 0.088 RESID 308 (F): -3.474 0.526 -1.022 -0.572 1.264 0.404 RESID 309 (Y): -0.667 0.155 -0.209 0.817 0.219 0.044 RESID 310 (D): 4.574 0.173 0.787 -0.825 2.155 0.619 RESID 311 (I): 5.005 0.048 -0.743 -2.160 0.052 0.245 RESID 312 (K): 3.482 0.086 0.572 0.251 0.616 0.285 RESID 313 (D): -0.424 -0.451 -1.733 0.090 -1.320 -0.239 RESID 314 (L): -2.464 -0.296 0.469 0.812 -0.829 -1.324 RESID 315 (H): 0.780 -0.043 0.737 0.285 -0.506 -0.548 RESID 316 (R): 0.512 -0.017 0.241 0.231 -0.200 -0.066 RESID 317 (A): -0.820 0.809 0.006 0.041 0.258 -0.244 RESID 318 (I): 2.859 -0.331 0.464 1.330 1.261 -0.381 RESID 319 (E): -2.861 -0.192 0.806 0.674 -0.128 0.120 RESID 320 (K): -2.347 0.011 -0.564 -0.310 0.410 0.432 RESID 321 (Y): -2.312 0.082 1.515 3.321 0.577 0.055 RESID 322 (N): 0.077 0.234 0.180 1.908 0.324 0.446 RESID 323 (G): 3.793 ----- -0.289 0.537 ----- 0.192 RESID 324 (Y): 1.635 -0.333 0.322 1.373 0.603 -0.048 RESID 325 (S): -0.207 0.247 0.500 -0.132 -0.414 -0.290 RESID 326 (I): -0.728 0.179 -0.388 -1.443 0.397 0.840 RESID 327 (E): 2.718 -0.269 0.335 -0.083 -1.249 0.461 RESID 328 (G): -1.021 ----- 0.954 0.199 ----- 0.304 RESID 329 (N): 3.892 -0.197 -1.960 -0.663 -1.152 -0.160 RESID 330 (V): 7.009 0.211 0.878 -0.453 -0.886 0.429 RESID 331 (L): 3.560 0.246 0.567 0.386 -0.199 0.903 RESID 332 (D): -0.217 -0.035 0.475 -0.243 0.872 -0.577 RESID 333 (V): -0.338 0.409 -1.891 -0.038 1.481 -0.584 RESID 334 (K): -4.392 0.038 0.673 -0.777 0.551 -0.375 RESID 335 (S): -0.111 -0.140 0.778 1.505 -2.084 0.231 RESID 336 (K): 3.288 -0.114 0.783 1.335 2.256 -0.256 RESID 337 (E): 1.291 -0.039 2.115 0.237 -1.220 0.721 RESID 338 (S): -0.471 -0.270 1.815 0.871 -0.295 0.159 RESID 339 (V): 3.660 -0.420 1.600 0.981 -1.025 -0.595 RESID 340 (H): -0.440 -0.264 ----- -1.631 -0.956 -0.414 RESID 341 (N): ----- -0.032 ----- 0.374 -0.850 -0.356 RESID 342 (H): -1.961 0.271 0.982 -1.269 0.361 -0.292 RESID 343 (S): 4.398 0.096 0.191 -0.734 1.057 0.384 RESID 344 (D): 1.703 -0.245 0.455 0.826 -0.115 0.260 RESID 345 (G): 0.348 ----- 1.050 0.949 ----- 0.197 RESID 346 (D): -0.101 -0.552 1.093 0.182 -2.502 -0.810 RESID 347 (D): 0.222 -0.485 1.568 1.034 -2.892 -0.187 RESID 348 (V): -0.935 -0.426 2.218 -0.394 -1.825 -0.720 RESID 349 (D): -3.213 -0.449 1.333 0.531 -1.027 -0.303 RESID 350 (I): 0.305 -0.279 ----- -0.492 -0.168 0.023 RESID 351 (P): ----- -0.237 1.035 0.040 -0.673 ----- RESID 352 (M): 2.076 -0.131 0.802 -0.295 -0.440 0.188 RESID 353 (D): 2.139 -0.317 1.678 -0.030 -1.855 0.216 RESID 354 (D): 0.303 -0.241 1.695 -0.557 -0.339 -0.344 RESID 355 (S): -1.496 -0.206 ----- 0.018 -0.750 0.132 RESID 356 (P): ----- -0.297 1.556 0.273 -0.909 ----- RESID 357 (V): -0.973 -0.401 1.123 0.162 -1.762 -0.530 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 91 Average Difference: -0.290 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 104 Average Difference: -0.013 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 91 Average Difference: -0.306 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 97 Average Difference: -0.079 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 89 Average Difference: 0.206 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 92 Average Difference: -0.036 +/- 0.535 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 174.372 -1.104 RESID 261 (S): CA 58.056 58.056 58.980 -0.924 RESID 261 (S): CB 64.198 64.198 63.775 0.423 RESID 262 (E): N 122.466 122.466 116.645 5.821 RESID 262 (E): HA 5.306 5.306 4.042 1.264 RESID 262 (E): C 176.146 176.146 174.679 1.467 RESID 262 (E): CA 55.340 55.340 57.222 -1.882 RESID 262 (E): CB 33.413 33.413 29.576 3.837 RESID 262 (E): H 8.517 8.517 7.767 0.750 RESID 263 (V): N 116.297 116.297 113.061 3.236 RESID 263 (V): HA 4.961 4.961 5.057 -0.096 RESID 263 (V): C 174.278 174.278 174.007 0.271 RESID 263 (V): CA 59.126 59.126 59.901 -0.775 RESID 263 (V): CB 33.779 33.779 35.736 -1.957 RESID 263 (V): H 9.133 9.133 8.779 0.354 RESID 264 (I): N 121.990 121.990 121.105 0.885 RESID 264 (I): HA 4.815 4.815 4.881 -0.066 RESID 264 (I): C 174.622 174.622 174.489 0.133 RESID 264 (I): CA 58.793 58.793 59.970 -1.177 RESID 264 (I): CB 40.049 40.049 41.743 -1.694 RESID 264 (I): H 9.118 9.118 9.026 0.092 RESID 265 (V): N 128.300 128.300 120.204 8.096 RESID 265 (V): HA 5.080 5.080 5.218 -0.138 RESID 265 (V): C 173.923 173.923 174.863 -0.940 RESID 265 (V): CA 60.044 60.044 60.239 -0.195 RESID 265 (V): CB 33.882 33.882 34.880 -0.998 RESID 265 (V): H 8.946 8.946 9.262 -0.316 RESID 266 (K): N 124.310 124.310 127.233 -2.923 RESID 266 (K): HA 5.244 5.244 4.675 0.569 RESID 266 (K): C 175.941 175.941 174.641 1.300 RESID 266 (K): CA 54.595 54.595 56.438 -1.843 RESID 266 (K): CB 36.287 36.287 32.649 3.638 RESID 266 (K): H 9.313 9.313 8.217 1.096 RESID 267 (N): N 114.896 114.896 118.074 -3.178 RESID 267 (N): HA 4.374 4.374 4.694 -0.320 RESID 267 (N): C 176.057 176.057 174.417 1.640 RESID 267 (N): CA 53.649 53.649 53.441 0.208 RESID 267 (N): CB 37.770 37.770 39.574 -1.804 RESID 267 (N): H 8.292 8.292 8.410 -0.118 RESID 268 (L): N 118.978 118.978 124.597 -5.619 RESID 268 (L): HA 4.108 4.108 4.183 -0.075 RESID 268 (L): CA 53.461 53.461 54.963 -1.502 RESID 268 (L): CB 42.731 42.731 41.615 1.116 RESID 268 (L): H 9.053 9.053 8.317 0.736 RESID 269 (P): HA 4.446 4.446 4.808 -0.362 RESID 269 (P): C 178.123 178.123 177.719 0.404 RESID 269 (P): CA 62.348 62.348 61.837 0.510 RESID 269 (P): CB 31.766 31.766 33.136 -1.369 RESID 270 (A): N 126.727 126.727 121.155 5.572 RESID 270 (A): HA 3.971 3.971 4.103 -0.132 RESID 270 (A): C 177.118 177.118 179.462 -2.344 RESID 270 (A): CA 54.690 54.690 54.682 0.007 RESID 270 (A): CB 18.042 18.042 17.827 0.215 RESID 270 (A): H 8.991 8.991 8.583 0.408 RESID 271 (S): N 108.301 108.301 111.501 -3.200 RESID 271 (S): HA 4.171 4.171 4.347 -0.176 RESID 271 (S): C 175.441 175.441 174.547 0.894 RESID 271 (S): CA 58.570 58.570 59.868 -1.298 RESID 271 (S): CB 62.829 62.829 63.529 -0.701 RESID 271 (S): H 7.685 7.685 8.127 -0.442 RESID 272 (V): N 123.305 123.305 120.458 2.847 RESID 272 (V): HA 3.777 3.777 4.251 -0.474 RESID 272 (V): C 174.279 174.279 173.990 0.289 RESID 272 (V): CA 63.763 63.763 60.855 2.908 RESID 272 (V): CB 31.343 31.343 33.928 -2.584 RESID 272 (V): H 7.331 7.331 7.681 -0.350 RESID 273 (N): N 126.197 126.197 124.637 1.560 RESID 273 (N): HA 4.975 4.975 4.931 0.044 RESID 273 (N): C 176.019 176.019 175.418 0.601 RESID 273 (N): CA 50.787 50.787 51.836 -1.049 RESID 273 (N): CB 39.270 39.270 39.647 -0.377 RESID 273 (N): H 7.378 7.378 8.078 -0.700 RESID 274 (W): N 118.287 118.287 123.066 -4.779 RESID 274 (W): HA 3.981 3.981 4.123 -0.142 RESID 274 (W): C 176.644 176.644 176.647 -0.003 RESID 274 (W): CA 61.017 61.017 61.798 -0.781 RESID 274 (W): CB 27.390 27.390 29.439 -2.049 RESID 274 (W): H 8.812 8.812 8.953 -0.141 RESID 275 (Q): N 122.205 122.205 116.952 5.253 RESID 275 (Q): HA 3.179 3.179 3.044 0.135 RESID 275 (Q): C 177.836 177.836 178.033 -0.197 RESID 275 (Q): CA 59.238 59.238 58.051 1.187 RESID 275 (Q): CB 27.180 27.180 27.717 -0.537 RESID 275 (Q): H 6.826 6.826 8.149 -1.323 RESID 276 (A): N 122.157 122.157 122.662 -0.505 RESID 276 (A): HA 4.154 4.154 4.040 0.114 RESID 276 (A): C 179.907 179.907 179.250 0.657 RESID 276 (A): CA 54.336 54.336 54.460 -0.124 RESID 276 (A): CB 18.551 18.551 18.267 0.284 RESID 276 (A): H 7.716 7.716 7.515 0.201 RESID 277 (L): N 119.644 119.644 119.814 -0.170 RESID 277 (L): HA 3.930 3.930 3.929 0.001 RESID 277 (L): C 178.144 178.144 178.254 -0.110 RESID 277 (L): CA 57.713 57.713 57.573 0.140 RESID 277 (L): CB 41.636 41.636 41.967 -0.331 RESID 277 (L): H 8.380 8.380 8.142 0.238 RESID 278 (K): N 118.856 118.856 118.896 -0.040 RESID 278 (K): HA 3.649 3.649 3.859 -0.210 RESID 278 (K): C 177.396 177.396 178.274 -0.878 RESID 278 (K): CA 60.681 60.681 59.874 0.806 RESID 278 (K): CB 32.020 32.020 31.807 0.213 RESID 278 (K): H 8.093 8.093 7.892 0.201 RESID 279 (D): N 117.543 117.543 118.888 -1.345 RESID 279 (D): HA 4.394 4.394 4.350 0.044 RESID 279 (D): C 178.768 178.768 178.610 0.158 RESID 279 (D): CA 57.440 57.440 56.822 0.618 RESID 279 (D): CB 40.328 40.328 40.482 -0.154 RESID 279 (D): H 7.878 7.878 7.495 0.383 RESID 280 (I): N 119.942 119.942 118.520 1.422 RESID 280 (I): HA 3.713 3.713 3.393 0.320 RESID 280 (I): C 178.626 178.626 176.211 2.415 RESID 280 (I): CA 64.997 64.997 63.846 1.151 RESID 280 (I): CB 38.933 38.933 37.388 1.545 RESID 280 (I): H 8.019 8.019 7.289 0.730 RESID 281 (F): N 117.034 117.034 112.920 4.114 RESID 281 (F): HA 4.046 4.046 4.394 -0.348 RESID 281 (F): C 177.395 177.395 177.139 0.256 RESID 281 (F): CA 61.843 61.843 58.070 3.773 RESID 281 (F): CB 39.057 39.057 39.863 -0.806 RESID 281 (F): H 7.797 7.797 7.291 0.506 RESID 282 (K): N 120.974 120.974 121.982 -1.008 RESID 282 (K): HA 5.024 5.024 4.489 0.535 RESID 282 (K): CA 57.912 57.912 58.087 -0.175 RESID 282 (K): CB 31.334 31.334 31.595 -0.261 RESID 282 (K): H 8.570 8.570 8.433 0.137 RESID 283 (E): HA 4.251 4.251 4.143 0.108 RESID 283 (E): C 177.719 177.719 177.723 -0.004 RESID 283 (E): CA 58.107 58.107 58.606 -0.499 RESID 283 (E): CB 29.676 29.676 29.015 0.661 RESID 284 (C): N 115.390 115.390 116.953 -1.563 RESID 284 (C): HA 4.380 4.380 4.136 0.244 RESID 284 (C): C 172.561 172.561 175.656 -3.095 RESID 284 (C): CA 59.478 59.478 60.237 -0.759 RESID 284 (C): CB 28.969 28.969 27.606 1.363 RESID 284 (C): H 8.256 8.256 7.682 0.574 RESID 285 (G): N 104.599 104.599 109.162 -4.563 RESID 285 (G): C 171.719 171.719 173.713 -1.994 RESID 285 (G): CA 44.256 44.256 45.608 -1.353 RESID 285 (G): H 7.442 7.442 8.381 -0.939 RESID 286 (N): N 115.645 115.645 121.100 -5.455 RESID 286 (N): HA 4.846 4.846 5.006 -0.160 RESID 286 (N): C 175.699 175.699 174.346 1.353 RESID 286 (N): CA 53.958 53.958 53.089 0.869 RESID 286 (N): CB 38.340 38.340 40.010 -1.670 RESID 286 (N): H 8.269 8.269 8.044 0.225 RESID 287 (V): N 127.952 127.952 118.091 9.861 RESID 287 (V): HA 3.695 3.695 4.545 -0.850 RESID 287 (V): C 175.170 175.170 175.105 0.065 RESID 287 (V): CA 62.414 62.414 61.411 1.003 RESID 287 (V): CB 33.631 33.631 34.896 -1.265 RESID 287 (V): H 8.543 8.543 8.450 0.093 RESID 288 (A): N 131.483 131.483 130.861 0.622 RESID 288 (A): HA 3.997 3.997 4.338 -0.341 RESID 288 (A): C 177.456 177.456 176.498 0.958 RESID 288 (A): CA 53.564 53.564 53.268 0.296 RESID 288 (A): CB 18.061 18.061 18.992 -0.931 RESID 288 (A): H 8.655 8.655 7.841 0.814 RESID 289 (H): N 114.051 114.051 115.666 -1.615 RESID 289 (H): HA 4.488 4.488 4.751 -0.263 RESID 289 (H): C 171.348 171.348 172.754 -1.406 RESID 289 (H): CA 55.454 55.454 55.918 -0.464 RESID 289 (H): CB 32.093 32.093 32.827 -0.734 RESID 289 (H): H 7.212 7.212 7.786 -0.574 RESID 290 (A): N 124.846 124.846 125.236 -0.390 RESID 290 (A): HA 5.005 5.005 4.168 0.837 RESID 290 (A): C 174.099 174.099 174.768 -0.669 RESID 290 (A): CA 51.062 51.062 51.478 -0.416 RESID 290 (A): CB 22.636 22.636 22.062 0.574 RESID 290 (A): H 7.907 7.907 7.528 0.379 RESID 291 (D): N 118.737 118.737 118.485 0.252 RESID 291 (D): HA 4.819 4.819 4.732 0.087 RESID 291 (D): C 173.359 173.359 174.017 -0.658 RESID 291 (D): CA 53.586 53.586 53.827 -0.241 RESID 291 (D): CB 45.457 45.457 44.566 0.891 RESID 291 (D): H 8.679 8.679 8.733 -0.054 RESID 292 (V): N 120.248 120.248 120.076 0.172 RESID 292 (V): HA 4.343 4.343 4.351 -0.008 RESID 292 (V): C 175.184 175.184 174.369 0.815 RESID 292 (V): CA 61.907 61.907 61.950 -0.043 RESID 292 (V): CB 35.015 35.015 35.417 -0.402 RESID 292 (V): H 7.817 7.817 8.374 -0.557 RESID 293 (E): N 129.140 129.140 125.102 4.038 RESID 293 (E): HA 4.172 4.172 4.692 -0.520 RESID 293 (E): C 174.799 174.799 175.287 -0.488 RESID 293 (E): CA 57.115 57.115 55.001 2.114 RESID 293 (E): CB 29.614 29.614 32.662 -3.048 RESID 293 (E): H 8.873 8.873 8.664 0.209 RESID 294 (L): N 126.161 126.161 124.658 1.503 RESID 294 (L): HA 5.005 5.005 4.385 0.620 RESID 294 (L): C 177.922 177.922 177.372 0.550 RESID 294 (L): CA 52.857 52.857 55.370 -2.513 RESID 294 (L): CB 44.511 44.511 42.626 1.885 RESID 294 (L): H 8.577 8.577 8.619 -0.042 RESID 295 (D): N 121.816 121.816 123.224 -1.408 RESID 295 (D): HA 4.617 4.617 4.671 -0.054 RESID 295 (D): C 178.594 178.594 178.189 0.405 RESID 295 (D): CA 52.092 52.092 54.600 -2.508 RESID 295 (D): CB 40.970 40.970 43.403 -2.433 RESID 295 (D): H 8.946 8.946 8.489 0.457 RESID 296 (G): N 105.753 105.753 111.143 -5.390 RESID 296 (G): C 174.888 174.888 175.130 -0.242 RESID 296 (G): CA 46.632 46.632 46.843 -0.211 RESID 296 (G): H 8.620 8.620 8.727 -0.107 RESID 297 (D): N 119.386 119.386 121.677 -2.291 RESID 297 (D): HA 4.892 4.892 4.542 0.350 RESID 297 (D): C 176.510 176.510 176.818 -0.308 RESID 297 (D): CA 53.998 53.998 53.779 0.219 RESID 297 (D): CB 41.832 41.832 41.110 0.722 RESID 297 (D): H 8.382 8.382 8.198 0.184 RESID 298 (G): N 108.803 108.803 107.299 1.504 RESID 298 (G): C 173.448 173.448 173.538 -0.090 RESID 298 (G): CA 45.954 45.954 45.239 0.715 RESID 298 (G): H 8.296 8.296 7.922 0.374 RESID 299 (V): N 123.791 123.791 117.923 5.868 RESID 299 (V): HA 4.010 4.010 4.432 -0.422 RESID 299 (V): C 175.904 175.904 174.187 1.717 RESID 299 (V): CA 61.718 61.718 60.401 1.317 RESID 299 (V): CB 32.150 32.150 35.273 -3.123 RESID 299 (V): H 8.371 8.371 7.556 0.815 RESID 300 (S): N 119.975 119.975 120.720 -0.745 RESID 300 (S): HA 4.707 4.707 4.463 0.244 RESID 300 (S): C 177.741 177.741 174.173 3.568 RESID 300 (S): CA 58.471 58.471 59.695 -1.224 RESID 300 (S): CB 63.660 63.660 63.631 0.029 RESID 300 (S): H 8.660 8.660 8.705 -0.045 RESID 301 (T): N 117.522 117.522 113.807 3.715 RESID 301 (T): HA 4.457 4.457 4.498 -0.041 RESID 301 (T): C 176.867 176.867 175.316 1.551 RESID 301 (T): CA 62.090 62.090 62.314 -0.224 RESID 301 (T): CB 70.195 70.195 70.080 0.115 RESID 301 (T): H 8.780 8.780 8.545 0.235 RESID 302 (G): N 111.817 111.817 111.312 0.505 RESID 302 (G): C 172.472 172.472 174.314 -1.842 RESID 302 (G): CA 45.221 45.221 46.081 -0.860 RESID 302 (G): H 9.374 9.374 8.039 1.335 RESID 303 (S): N 113.609 113.609 120.059 -6.450 RESID 303 (S): HA 5.783 5.783 4.381 1.402 RESID 303 (S): C 172.913 172.913 174.630 -1.717 RESID 303 (S): CA 56.175 56.175 59.041 -2.866 RESID 303 (S): CB 65.255 65.255 63.458 1.798 RESID 303 (S): H 7.446 7.446 7.969 -0.523 RESID 304 (G): N 110.511 110.511 111.710 -1.199 RESID 304 (G): C 172.114 172.114 172.236 -0.122 RESID 304 (G): CA 45.456 45.456 45.628 -0.172 RESID 304 (G): H 9.372 9.372 8.545 0.827 RESID 305 (T): N 114.043 114.043 112.767 1.276 RESID 305 (T): HA 5.370 5.370 5.116 0.254 RESID 305 (T): C 173.358 173.358 173.814 -0.456 RESID 305 (T): CA 60.382 60.382 59.993 0.389 RESID 305 (T): CB 72.058 72.058 71.551 0.507 RESID 305 (T): H 8.749 8.749 8.408 0.341 RESID 306 (V): N 121.878 121.878 121.505 0.373 RESID 306 (V): HA 4.334 4.334 4.275 0.059 RESID 306 (V): C 173.782 173.782 173.851 -0.069 RESID 306 (V): CA 60.893 60.893 61.878 -0.985 RESID 306 (V): CB 34.654 34.654 34.357 0.297 RESID 306 (V): H 8.296 8.296 9.094 -0.798 RESID 307 (S): N 119.963 119.963 121.990 -2.027 RESID 307 (S): HA 5.085 5.085 4.862 0.223 RESID 307 (S): C 173.704 173.704 173.001 0.703 RESID 307 (S): CA 55.881 55.881 56.541 -0.660 RESID 307 (S): CB 64.821 64.821 63.965 0.856 RESID 307 (S): H 8.612 8.612 8.531 0.081 RESID 308 (F): N 122.794 122.794 127.096 -4.302 RESID 308 (F): HA 4.849 4.849 4.253 0.596 RESID 308 (F): C 175.685 175.685 177.012 -1.327 RESID 308 (F): CA 57.582 57.582 58.580 -0.998 RESID 308 (F): CB 42.226 42.226 41.027 1.199 RESID 308 (F): H 8.774 8.774 8.535 0.239 RESID 309 (Y): N 118.692 118.692 121.875 -3.183 RESID 309 (Y): HA 4.360 4.360 4.303 0.057 RESID 309 (Y): C 175.916 175.916 175.992 -0.076 RESID 309 (Y): CA 61.346 61.346 60.287 1.059 RESID 309 (Y): CB 38.808 38.808 38.713 0.095 RESID 309 (Y): H 8.017 8.017 8.181 -0.164 RESID 310 (D): N 119.062 119.062 115.218 3.844 RESID 310 (D): HA 5.041 5.041 4.866 0.175 RESID 310 (D): C 176.836 176.836 176.088 0.748 RESID 310 (D): CA 52.683 52.683 53.527 -0.844 RESID 310 (D): CB 44.104 44.104 42.013 2.091 RESID 310 (D): H 8.624 8.624 7.925 0.699 RESID 311 (I): N 127.591 127.591 122.650 4.941 RESID 311 (I): HA 4.000 4.000 3.826 0.174 RESID 311 (I): C 176.573 176.573 177.357 -0.784 RESID 311 (I): CA 62.739 62.739 64.690 -1.951 RESID 311 (I): CB 38.342 38.342 37.822 0.520 RESID 311 (I): H 8.715 8.715 8.477 0.238 RESID 312 (K): N 122.127 122.127 118.433 3.694 RESID 312 (K): HA 4.099 4.099 3.975 0.124 RESID 312 (K): C 179.385 179.385 179.110 0.275 RESID 312 (K): CA 59.436 59.436 59.298 0.138 RESID 312 (K): CB 31.522 31.522 31.107 0.415 RESID 312 (K): H 8.771 8.771 8.428 0.343 RESID 313 (D): N 120.462 120.462 120.100 0.362 RESID 313 (D): HA 4.318 4.318 4.803 -0.485 RESID 313 (D): C 176.665 176.665 178.308 -1.643 RESID 313 (D): CA 56.269 56.269 56.130 0.139 RESID 313 (D): CB 40.393 40.393 42.144 -1.751 RESID 313 (D): H 7.497 7.497 7.863 -0.366 RESID 314 (L): N 120.966 120.966 122.464 -1.498 RESID 314 (L): HA 3.323 3.323 2.890 0.433 RESID 314 (L): C 178.254 178.254 178.024 0.230 RESID 314 (L): CA 58.940 58.940 58.425 0.515 RESID 314 (L): CB 40.961 40.961 41.825 -0.864 RESID 314 (L): H 6.796 6.796 8.380 -1.584 RESID 315 (H): N 116.437 116.437 116.066 0.371 RESID 315 (H): HA 4.218 4.218 4.154 0.064 RESID 315 (H): C 178.165 178.165 177.728 0.437 RESID 315 (H): CA 59.444 59.444 59.682 -0.238 RESID 315 (H): CB 29.267 29.267 29.823 -0.556 RESID 315 (H): H 7.763 7.763 8.247 -0.484 RESID 316 (R): N 119.648 119.648 118.281 1.367 RESID 316 (R): HA 4.077 4.077 4.165 -0.088 RESID 316 (R): C 178.106 178.106 178.178 -0.072 RESID 316 (R): CA 59.167 59.167 58.840 0.327 RESID 316 (R): CB 30.209 30.209 29.742 0.467 RESID 316 (R): H 7.535 7.535 7.811 -0.276 RESID 317 (A): N 122.271 122.271 123.812 -1.541 RESID 317 (A): HA 4.664 4.664 4.261 0.403 RESID 317 (A): C 179.631 179.631 179.473 0.158 RESID 317 (A): CA 55.333 55.333 55.191 0.142 RESID 317 (A): CB 19.326 19.326 19.017 0.309 RESID 317 (A): H 8.093 8.093 8.598 -0.505 RESID 318 (I): N 117.899 117.899 118.872 -0.973 RESID 318 (I): HA 3.546 3.546 3.746 -0.200 RESID 318 (I): C 177.860 177.860 178.367 -0.507 RESID 318 (I): CA 65.722 65.722 64.642 1.080 RESID 318 (I): CB 38.656 38.656 37.383 1.273 RESID 318 (I): H 7.856 7.856 8.637 -0.781 RESID 319 (E): N 117.559 117.559 116.919 0.640 RESID 319 (E): HA 3.981 3.981 4.111 -0.130 RESID 319 (E): C 178.569 178.569 177.582 0.987 RESID 319 (E): CA 59.117 59.117 58.233 0.884 RESID 319 (E): CB 29.743 29.743 29.697 0.046 RESID 319 (E): H 7.751 7.751 7.624 0.127 RESID 320 (K): N 115.932 115.932 118.077 -2.145 RESID 320 (K): HA 3.954 3.954 4.004 -0.050 RESID 320 (K): C 178.029 178.029 177.618 0.411 RESID 320 (K): CA 58.287 58.287 57.607 0.680 RESID 320 (K): CB 33.204 33.204 32.551 0.653 RESID 320 (K): H 8.138 8.138 7.506 0.632 RESID 321 (Y): N 111.650 111.650 113.633 -1.983 RESID 321 (Y): HA 4.641 4.641 4.634 0.007 RESID 321 (Y): C 176.952 176.952 175.275 1.677 RESID 321 (Y): CA 60.163 60.163 58.482 1.681 RESID 321 (Y): CB 39.407 39.407 39.429 -0.022 RESID 321 (Y): H 8.026 8.026 8.007 0.019 RESID 322 (N): N 118.891 118.891 119.258 -0.367 RESID 322 (N): HA 4.715 4.715 4.610 0.105 RESID 322 (N): C 176.755 176.755 176.466 0.289 RESID 322 (N): CA 56.550 56.550 54.965 1.585 RESID 322 (N): CB 38.690 38.690 38.602 0.088 RESID 322 (N): H 8.280 8.280 7.554 0.726 RESID 323 (G): N 117.951 117.951 113.452 4.499 RESID 323 (G): C 173.038 173.038 173.658 -0.620 RESID 323 (G): CA 45.729 45.729 45.171 0.558 RESID 323 (G): H 8.985 8.985 8.854 0.131 RESID 324 (Y): N 124.372 124.372 122.717 1.655 RESID 324 (Y): HA 4.426 4.426 4.904 -0.478 RESID 324 (Y): C 174.379 174.379 174.261 0.118 RESID 324 (Y): CA 58.062 58.062 56.579 1.483 RESID 324 (Y): CB 41.386 41.386 40.758 0.628 RESID 324 (Y): H 7.914 7.914 8.087 -0.173 RESID 325 (S): N 120.876 120.876 119.946 0.930 RESID 325 (S): HA 5.384 5.384 5.233 0.151 RESID 325 (S): C 173.776 173.776 173.244 0.532 RESID 325 (S): CA 56.680 56.680 56.709 -0.029 RESID 325 (S): CB 64.167 64.167 64.907 -0.741 RESID 325 (S): H 7.632 7.632 7.684 -0.052 RESID 326 (I): N 124.535 124.535 124.963 -0.428 RESID 326 (I): HA 4.321 4.321 4.165 0.156 RESID 326 (I): C 174.606 174.606 175.016 -0.410 RESID 326 (I): CA 59.740 59.740 61.199 -1.459 RESID 326 (I): CB 40.124 40.124 40.117 0.007 RESID 326 (I): H 8.808 8.808 7.933 0.875 RESID 327 (E): N 124.750 124.750 121.978 2.772 RESID 327 (E): HA 3.776 3.776 4.048 -0.272 RESID 327 (E): C 175.857 175.857 175.518 0.339 RESID 327 (E): CA 57.053 57.053 57.192 -0.139 RESID 327 (E): CB 27.724 27.724 29.126 -1.402 RESID 327 (E): H 9.208 9.208 8.769 0.439 RESID 328 (G): N 104.063 104.063 105.249 -1.186 RESID 328 (G): C 173.704 173.704 172.962 0.742 RESID 328 (G): CA 45.264 45.264 45.149 0.115 RESID 328 (G): H 8.218 8.218 7.932 0.286 RESID 329 (N): N 122.740 122.740 119.353 3.387 RESID 329 (N): HA 4.741 4.741 4.853 -0.112 RESID 329 (N): C 173.952 173.952 175.425 -1.473 RESID 329 (N): CA 51.900 51.900 52.553 -0.653 RESID 329 (N): CB 38.606 38.606 39.662 -1.056 RESID 329 (N): H 8.177 8.177 8.361 -0.184 RESID 330 (V): N 122.449 122.449 119.447 3.002 RESID 330 (V): HA 4.182 4.182 3.957 0.225 RESID 330 (V): C 176.850 176.850 175.971 0.879 RESID 330 (V): CA 62.411 62.411 63.434 -1.023 RESID 330 (V): CB 31.616 31.616 32.630 -1.014 RESID 330 (V): H 8.486 8.486 8.147 0.339 RESID 331 (L): N 128.505 128.505 126.967 1.538 RESID 331 (L): HA 4.595 4.595 4.915 -0.320 RESID 331 (L): C 176.869 176.869 175.103 1.766 RESID 331 (L): CA 55.864 55.864 53.831 2.033 RESID 331 (L): CB 42.605 42.605 44.844 -2.240 RESID 331 (L): H 9.306 9.306 8.836 0.470 RESID 332 (D): N 123.937 123.937 122.211 1.726 RESID 332 (D): HA 5.207 5.207 5.468 -0.261 RESID 332 (D): C 175.510 175.510 175.188 0.322 RESID 332 (D): CA 52.698 52.698 53.852 -1.154 RESID 332 (D): CB 43.615 43.615 45.073 -1.458 RESID 332 (D): H 8.046 8.046 8.487 -0.441 RESID 333 (V): N 125.781 125.781 122.241 3.540 RESID 333 (V): HA 5.108 5.108 4.820 0.288 RESID 333 (V): C 173.920 173.920 175.059 -1.139 RESID 333 (V): CA 61.360 61.360 60.984 0.376 RESID 333 (V): CB 34.667 34.667 34.253 0.414 RESID 333 (V): H 8.849 8.849 9.365 -0.516 RESID 334 (K): N 123.704 123.704 127.968 -4.264 RESID 334 (K): HA 4.779 4.779 4.888 -0.109 RESID 334 (K): C 175.297 175.297 174.558 0.739 RESID 334 (K): CA 54.057 54.057 54.951 -0.894 RESID 334 (K): CB 37.317 37.317 36.070 1.247 RESID 334 (K): H 8.488 8.488 9.236 -0.748 RESID 335 (S): N 115.337 115.337 117.466 -2.129 RESID 335 (S): HA 4.561 4.561 4.722 -0.161 RESID 335 (S): C 175.109 175.109 174.127 0.982 RESID 335 (S): CA 58.691 58.691 57.078 1.613 RESID 335 (S): CB 63.513 63.513 65.924 -2.411 RESID 335 (S): H 8.855 8.855 8.256 0.599 RESID 336 (K): N 126.504 126.504 120.774 5.730 RESID 336 (K): HA 4.183 4.183 4.305 -0.122 RESID 336 (K): C 176.453 176.453 176.390 0.063 RESID 336 (K): CA 57.761 57.761 56.792 0.969 RESID 336 (K): CB 33.776 33.776 32.715 1.061 RESID 336 (K): H 8.593 8.593 8.913 -0.320 RESID 337 (E): N 121.885 121.885 122.300 -0.415 RESID 337 (E): HA 4.398 4.398 4.269 0.129 RESID 337 (E): C 176.505 176.505 176.098 0.407 RESID 337 (E): CA 56.377 56.377 56.845 -0.468 RESID 337 (E): CB 30.428 30.428 29.886 0.542 RESID 337 (E): H 8.559 8.559 8.603 -0.044 RESID 338 (S): N 117.544 117.544 114.622 2.922 RESID 338 (S): HA 4.468 4.468 4.207 0.261 RESID 338 (S): C 174.613 174.613 173.266 1.347 RESID 338 (S): CA 58.407 58.407 58.832 -0.425 RESID 338 (S): CB 63.833 63.833 63.255 0.578 RESID 338 (S): H 8.395 8.395 8.293 0.102 RESID 339 (V): N 121.396 121.396 119.135 2.261 RESID 339 (V): HA 4.096 4.096 4.417 -0.321 RESID 339 (V): C 175.875 175.875 173.869 2.006 RESID 339 (V): CA 62.414 62.414 61.840 0.574 RESID 339 (V): CB 32.530 32.530 33.587 -1.057 RESID 339 (V): H 8.101 8.101 7.609 0.492 RESID 340 (H): N 122.057 122.057 123.695 -1.638 RESID 340 (H): HA 4.697 4.697 4.890 -0.193 RESID 340 (H): CA 55.454 55.454 54.990 0.464 RESID 340 (H): CB 29.823 29.823 31.835 -2.012 RESID 340 (H): H 8.418 8.418 8.618 -0.200 RESID 341 (N): HA 4.690 4.690 4.804 -0.114 RESID 341 (N): CA 53.004 53.004 53.019 -0.015 RESID 341 (N): CB 38.889 38.889 39.663 -0.774 RESID 341 (N): H 8.230 8.230 8.859 -0.629 RESID 342 (H): N 114.997 114.997 118.149 -3.152 RESID 342 (H): HA 4.689 4.689 4.683 0.006 RESID 342 (H): C 174.685 174.685 173.899 0.786 RESID 342 (H): CA 56.000 56.000 55.537 0.463 RESID 342 (H): CB 29.497 29.497 31.948 -2.451 RESID 342 (H): H 7.931 7.931 8.326 -0.395 RESID 343 (S): N 117.719 117.719 116.006 1.713 RESID 343 (S): HA 4.713 4.713 4.387 0.326 RESID 343 (S): C 174.201 174.201 173.903 0.298 RESID 343 (S): CA 58.170 58.170 58.229 -0.059 RESID 343 (S): CB 64.034 64.034 63.710 0.324 RESID 343 (S): H 8.453 8.453 8.445 0.008 RESID 344 (D): N 122.534 122.534 121.881 0.653 RESID 344 (D): HA 4.620 4.620 4.667 -0.047 RESID 344 (D): C 176.646 176.646 177.041 -0.395 RESID 344 (D): CA 54.865 54.865 53.798 1.067 RESID 344 (D): CB 41.186 41.186 41.304 -0.118 RESID 344 (D): H 8.493 8.493 8.584 -0.091 RESID 345 (G): N 108.984 108.984 108.238 0.746 RESID 345 (G): C 174.009 174.009 173.415 0.594 RESID 345 (G): CA 45.311 45.311 44.572 0.739 RESID 345 (G): H 8.333 8.333 7.929 0.404 RESID 346 (D): N 120.258 120.258 120.424 -0.166 RESID 346 (D): HA 4.625 4.625 4.710 -0.085 RESID 346 (D): C 176.036 176.036 174.188 1.848 RESID 346 (D): CA 54.404 54.404 53.422 0.982 RESID 346 (D): CB 41.245 41.245 42.217 -0.972 RESID 346 (D): H 8.184 8.184 8.432 -0.248 RESID 347 (D): N 120.309 120.309 122.124 -1.815 RESID 347 (D): HA 4.620 4.620 5.073 -0.453 RESID 347 (D): C 176.037 176.037 174.322 1.715 RESID 347 (D): CA 54.339 54.339 53.254 1.085 RESID 347 (D): CB 40.920 40.920 43.325 -2.405 RESID 347 (D): H 8.366 8.366 8.632 -0.266 RESID 348 (V): N 119.000 119.000 120.007 -1.007 RESID 348 (V): HA 4.131 4.131 4.321 -0.190 RESID 348 (V): C 175.657 175.657 173.456 2.201 RESID 348 (V): CA 62.011 62.011 62.809 -0.798 RESID 348 (V): CB 32.924 32.924 34.181 -1.257 RESID 348 (V): H 7.953 7.953 8.127 -0.174 RESID 349 (D): N 123.953 123.953 127.203 -3.250 RESID 349 (D): HA 4.627 4.627 4.820 -0.193 RESID 349 (D): C 175.592 175.592 174.221 1.371 RESID 349 (D): CA 54.263 54.263 54.574 -0.311 RESID 349 (D): CB 41.188 41.188 41.462 -0.274 RESID 349 (D): H 8.389 8.389 8.559 -0.170 RESID 350 (I): N 122.861 122.861 125.854 -2.993 RESID 350 (I): HA 4.444 4.444 4.364 0.080 RESID 350 (I): CA 58.382 58.382 58.183 0.199 RESID 350 (I): CB 38.699 38.699 38.523 0.176 RESID 350 (I): H 8.039 8.039 8.060 -0.021 RESID 351 (P): HA 4.410 4.410 4.572 -0.162 RESID 351 (P): C 176.898 176.898 175.699 1.199 RESID 351 (P): CA 63.021 63.021 62.908 0.112 RESID 351 (P): CB 32.127 32.127 32.181 -0.054 RESID 352 (M): N 121.346 121.346 118.939 2.407 RESID 352 (M): HA 4.477 4.477 4.810 -0.333 RESID 352 (M): C 176.030 176.030 174.253 1.777 RESID 352 (M): CA 55.216 55.216 54.723 0.493 RESID 352 (M): CB 33.310 33.310 35.791 -2.481 RESID 352 (M): H 8.498 8.498 8.057 0.441 RESID 353 (D): N 121.843 121.843 119.528 2.315 RESID 353 (D): HA 4.620 4.620 4.776 -0.156 RESID 353 (D): C 175.777 175.777 174.303 1.474 RESID 353 (D): CA 54.312 54.312 54.034 0.278 RESID 353 (D): CB 41.331 41.331 42.443 -1.112 RESID 353 (D): H 8.370 8.370 8.603 -0.233 RESID 354 (D): N 121.165 121.165 120.738 0.427 RESID 354 (D): HA 4.629 4.629 4.857 -0.228 RESID 354 (D): C 176.066 176.066 175.905 0.161 RESID 354 (D): CA 53.996 53.996 54.378 -0.382 RESID 354 (D): CB 41.084 41.084 41.562 -0.478 RESID 354 (D): H 8.337 8.337 8.398 -0.061 RESID 355 (S): N 117.366 117.366 120.971 -3.605 RESID 355 (S): HA 4.696 4.696 4.564 0.132 RESID 355 (S): CA 56.639 56.639 57.427 -0.788 RESID 355 (S): CB 63.179 63.179 63.421 -0.242 RESID 355 (S): H 8.238 8.238 8.304 -0.066 RESID 356 (P): HA 4.484 4.484 4.550 -0.066 RESID 356 (P): C 176.944 176.944 176.848 0.096 RESID 356 (P): CA 63.156 63.156 62.475 0.681 RESID 356 (P): CB 32.041 32.041 32.396 -0.355 RESID 357 (V): N 120.070 120.070 118.870 1.200 RESID 357 (V): HA 4.129 4.129 3.913 0.216 RESID 357 (V): C 175.274 175.274 176.369 -1.095 RESID 357 (V): CA 62.292 62.292 63.889 -1.597 RESID 357 (V): CB 32.704 32.704 31.560 1.144 RESID 357 (V): H 8.255 8.255 8.314 -0.059 N HA C CA CB H RESID 262 (E): 5.821 1.264 1.467 -1.882 3.837 0.750 RESID 263 (V): 3.236 -0.096 0.271 -0.775 -1.957 0.354 RESID 264 (I): 0.885 -0.066 0.133 -1.177 -1.694 0.092 RESID 265 (V): 8.096 -0.138 -0.940 -0.195 -0.998 -0.316 RESID 266 (K): -2.923 0.569 1.300 -1.843 3.638 1.096 RESID 267 (N): -3.178 -0.320 1.640 0.208 -1.804 -0.118 RESID 268 (L): -5.619 -0.075 ----- -1.502 1.116 0.736 RESID 269 (P): ----- -0.362 0.404 0.510 -1.369 ----- RESID 270 (A): 5.572 -0.132 -2.344 0.007 0.215 0.408 RESID 271 (S): -3.200 -0.176 0.894 -1.298 -0.701 -0.442 RESID 272 (V): 2.847 -0.474 0.289 2.908 -2.584 -0.350 RESID 273 (N): 1.560 0.044 0.601 -1.049 -0.377 -0.700 RESID 274 (W): -4.779 -0.142 -0.003 -0.781 -2.049 -0.141 RESID 275 (Q): 5.253 0.135 -0.197 1.187 -0.537 -1.323 RESID 276 (A): -0.505 0.114 0.657 -0.124 0.284 0.201 RESID 277 (L): -0.170 0.001 -0.110 0.140 -0.331 0.238 RESID 278 (K): -0.040 -0.210 -0.878 0.806 0.213 0.201 RESID 279 (D): -1.345 0.044 0.158 0.618 -0.154 0.383 RESID 280 (I): 1.422 0.320 2.415 1.151 1.545 0.730 RESID 281 (F): 4.114 -0.348 0.256 3.773 -0.806 0.506 RESID 282 (K): -1.008 0.535 ----- -0.175 -0.261 0.137 RESID 283 (E): ----- 0.108 -0.004 -0.499 0.661 ----- RESID 284 (C): -1.563 0.244 -3.095 -0.759 1.363 0.574 RESID 285 (G): -4.563 ----- -1.994 -1.353 ----- -0.939 RESID 286 (N): -5.455 -0.160 1.353 0.869 -1.670 0.225 RESID 287 (V): 9.861 -0.850 0.065 1.003 -1.265 0.093 RESID 288 (A): 0.622 -0.341 0.958 0.296 -0.931 0.814 RESID 289 (H): -1.615 -0.263 -1.406 -0.464 -0.734 -0.574 RESID 290 (A): -0.390 0.837 -0.669 -0.416 0.574 0.379 RESID 291 (D): 0.252 0.087 -0.658 -0.241 0.891 -0.054 RESID 292 (V): 0.172 -0.008 0.815 -0.043 -0.402 -0.557 RESID 293 (E): 4.038 -0.520 -0.488 2.114 -3.048 0.209 RESID 294 (L): 1.503 0.620 0.550 -2.513 1.885 -0.042 RESID 295 (D): -1.408 -0.054 0.405 -2.508 -2.433 0.457 RESID 296 (G): -5.390 ----- -0.242 -0.211 ----- -0.107 RESID 297 (D): -2.291 0.350 -0.308 0.219 0.722 0.184 RESID 298 (G): 1.504 ----- -0.090 0.715 ----- 0.374 RESID 299 (V): 5.868 -0.422 1.717 1.317 -3.123 0.815 RESID 300 (S): -0.745 0.244 3.568 -1.224 0.029 -0.045 RESID 301 (T): 3.715 -0.041 1.551 -0.224 0.115 0.235 RESID 302 (G): 0.505 ----- -1.842 -0.860 ----- 1.335 RESID 303 (S): -6.450 1.402 -1.717 -2.866 1.798 -0.523 RESID 304 (G): -1.199 ----- -0.122 -0.172 ----- 0.827 RESID 305 (T): 1.276 0.254 -0.456 0.389 0.507 0.341 RESID 306 (V): 0.373 0.059 -0.069 -0.985 0.297 -0.798 RESID 307 (S): -2.027 0.223 0.703 -0.660 0.856 0.081 RESID 308 (F): -4.302 0.596 -1.327 -0.998 1.199 0.239 RESID 309 (Y): -3.183 0.057 -0.076 1.059 0.095 -0.164 RESID 310 (D): 3.844 0.175 0.748 -0.844 2.091 0.699 RESID 311 (I): 4.941 0.174 -0.784 -1.951 0.520 0.238 RESID 312 (K): 3.694 0.124 0.275 0.138 0.415 0.343 RESID 313 (D): 0.362 -0.485 -1.643 0.139 -1.751 -0.366 RESID 314 (L): -1.498 0.433 0.230 0.515 -0.864 -1.584 RESID 315 (H): 0.371 0.064 0.437 -0.238 -0.556 -0.484 RESID 316 (R): 1.367 -0.088 -0.072 0.327 0.467 -0.276 RESID 317 (A): -1.541 0.403 0.158 0.142 0.309 -0.505 RESID 318 (I): -0.973 -0.200 -0.507 1.080 1.273 -0.781 RESID 319 (E): 0.640 -0.130 0.987 0.884 0.046 0.127 RESID 320 (K): -2.145 -0.050 0.411 0.680 0.653 0.632 RESID 321 (Y): -1.983 0.007 1.677 1.681 -0.022 0.019 RESID 322 (N): -0.367 0.105 0.289 1.585 0.088 0.726 RESID 323 (G): 4.499 ----- -0.620 0.558 ----- 0.131 RESID 324 (Y): 1.655 -0.478 0.118 1.483 0.628 -0.173 RESID 325 (S): 0.930 0.151 0.532 -0.029 -0.741 -0.052 RESID 326 (I): -0.428 0.156 -0.410 -1.459 0.007 0.875 RESID 327 (E): 2.772 -0.272 0.339 -0.139 -1.402 0.439 RESID 328 (G): -1.186 ----- 0.742 0.115 ----- 0.286 RESID 329 (N): 3.387 -0.112 -1.473 -0.653 -1.056 -0.184 RESID 330 (V): 3.002 0.225 0.879 -1.023 -1.014 0.339 RESID 331 (L): 1.538 -0.320 1.766 2.033 -2.240 0.470 RESID 332 (D): 1.726 -0.261 0.322 -1.154 -1.458 -0.441 RESID 333 (V): 3.540 0.288 -1.139 0.376 0.414 -0.516 RESID 334 (K): -4.264 -0.109 0.739 -0.894 1.247 -0.748 RESID 335 (S): -2.129 -0.161 0.982 1.613 -2.411 0.599 RESID 336 (K): 5.730 -0.122 0.063 0.969 1.061 -0.320 RESID 337 (E): -0.415 0.129 0.407 -0.468 0.542 -0.044 RESID 338 (S): 2.922 0.261 1.347 -0.425 0.578 0.102 RESID 339 (V): 2.261 -0.321 2.006 0.574 -1.057 0.492 RESID 340 (H): -1.638 -0.193 ----- 0.464 -2.012 -0.200 RESID 341 (N): ----- -0.114 ----- -0.015 -0.774 -0.629 RESID 342 (H): -3.152 0.006 0.786 0.463 -2.451 -0.395 RESID 343 (S): 1.713 0.326 0.298 -0.059 0.324 0.008 RESID 344 (D): 0.653 -0.047 -0.395 1.067 -0.118 -0.091 RESID 345 (G): 0.746 ----- 0.594 0.739 ----- 0.404 RESID 346 (D): -0.166 -0.085 1.848 0.982 -0.972 -0.248 RESID 347 (D): -1.815 -0.453 1.715 1.085 -2.405 -0.266 RESID 348 (V): -1.007 -0.190 2.201 -0.798 -1.257 -0.174 RESID 349 (D): -3.250 -0.193 1.371 -0.311 -0.274 -0.170 RESID 350 (I): -2.993 0.080 ----- 0.199 0.176 -0.021 RESID 351 (P): ----- -0.162 1.199 0.112 -0.054 ----- RESID 352 (M): 2.407 -0.333 1.777 0.493 -2.481 0.441 RESID 353 (D): 2.315 -0.156 1.474 0.278 -1.112 -0.233 RESID 354 (D): 0.427 -0.228 0.161 -0.382 -0.478 -0.061 RESID 355 (S): -3.605 0.132 ----- -0.788 -0.242 -0.066 RESID 356 (P): ----- -0.066 0.096 0.681 -0.355 ----- RESID 357 (V): 1.200 0.216 -1.095 -1.597 1.144 -0.059 DATA CS_STAT_INFO N RMS: 3.143 ppm Count: 91 Average Difference: -0.321 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 104 Average Difference: -0.058 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 91 Average Difference: -0.251 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 97 Average Difference: 0.012 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 89 Average Difference: 0.276 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 92 Average Difference: -0.045 +/- 0.508 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 172.396 0.872 RESID 261 (S): CA 58.056 58.056 58.407 -0.351 RESID 261 (S): CB 64.198 64.198 64.587 -0.389 RESID 262 (E): N 122.466 122.466 126.691 -4.225 RESID 262 (E): HA 5.306 5.306 4.850 0.456 RESID 262 (E): C 176.146 176.146 173.847 2.299 RESID 262 (E): CA 55.340 55.340 56.403 -1.063 RESID 262 (E): CB 33.413 33.413 33.371 0.042 RESID 262 (E): H 8.517 8.517 8.424 0.093 RESID 263 (V): N 116.297 116.297 123.895 -7.598 RESID 263 (V): HA 4.961 4.961 4.725 0.236 RESID 263 (V): C 174.278 174.278 174.263 0.015 RESID 263 (V): CA 59.126 59.126 60.905 -1.779 RESID 263 (V): CB 33.779 33.779 35.507 -1.728 RESID 263 (V): H 9.133 9.133 9.178 -0.045 RESID 264 (I): N 121.990 121.990 127.057 -5.067 RESID 264 (I): HA 4.815 4.815 4.632 0.183 RESID 264 (I): C 174.622 174.622 174.875 -0.253 RESID 264 (I): CA 58.793 58.793 59.842 -1.049 RESID 264 (I): CB 40.049 40.049 39.670 0.378 RESID 264 (I): H 9.118 9.118 9.146 -0.028 RESID 265 (V): N 128.300 128.300 122.204 6.096 RESID 265 (V): HA 5.080 5.080 5.118 -0.038 RESID 265 (V): C 173.923 173.923 175.092 -1.169 RESID 265 (V): CA 60.044 60.044 60.210 -0.166 RESID 265 (V): CB 33.882 33.882 34.209 -0.327 RESID 265 (V): H 8.946 8.946 9.089 -0.143 RESID 266 (K): N 124.310 124.310 127.884 -3.574 RESID 266 (K): HA 5.244 5.244 4.656 0.588 RESID 266 (K): C 175.941 175.941 174.777 1.164 RESID 266 (K): CA 54.595 54.595 55.723 -1.128 RESID 266 (K): CB 36.287 36.287 32.231 4.056 RESID 266 (K): H 9.313 9.313 8.049 1.264 RESID 267 (N): N 114.896 114.896 116.557 -1.661 RESID 267 (N): HA 4.374 4.374 4.690 -0.316 RESID 267 (N): C 176.057 176.057 174.539 1.518 RESID 267 (N): CA 53.649 53.649 53.308 0.341 RESID 267 (N): CB 37.770 37.770 39.620 -1.851 RESID 267 (N): H 8.292 8.292 8.237 0.055 RESID 268 (L): N 118.978 118.978 124.606 -5.628 RESID 268 (L): HA 4.108 4.108 4.314 -0.206 RESID 268 (L): CA 53.461 53.461 54.772 -1.311 RESID 268 (L): CB 42.731 42.731 40.835 1.896 RESID 268 (L): H 9.053 9.053 8.234 0.819 RESID 269 (P): HA 4.446 4.446 4.595 -0.149 RESID 269 (P): C 178.123 178.123 177.086 1.037 RESID 269 (P): CA 62.348 62.348 62.047 0.301 RESID 269 (P): CB 31.766 31.766 33.064 -1.298 RESID 270 (A): N 126.727 126.727 122.712 4.015 RESID 270 (A): HA 3.971 3.971 4.245 -0.274 RESID 270 (A): C 177.118 177.118 179.958 -2.840 RESID 270 (A): CA 54.690 54.690 54.372 0.318 RESID 270 (A): CB 18.042 18.042 18.095 -0.053 RESID 270 (A): H 8.991 8.991 8.588 0.403 RESID 271 (S): N 108.301 108.301 113.405 -5.104 RESID 271 (S): HA 4.171 4.171 4.316 -0.145 RESID 271 (S): C 175.441 175.441 174.907 0.534 RESID 271 (S): CA 58.570 58.570 60.000 -1.430 RESID 271 (S): CB 62.829 62.829 63.238 -0.409 RESID 271 (S): H 7.685 7.685 8.024 -0.339 RESID 272 (V): N 123.305 123.305 122.240 1.065 RESID 272 (V): HA 3.777 3.777 3.984 -0.207 RESID 272 (V): C 174.279 174.279 174.258 0.021 RESID 272 (V): CA 63.763 63.763 62.286 1.477 RESID 272 (V): CB 31.343 31.343 32.521 -1.178 RESID 272 (V): H 7.331 7.331 7.504 -0.173 RESID 273 (N): N 126.197 126.197 125.582 0.615 RESID 273 (N): HA 4.975 4.975 4.794 0.181 RESID 273 (N): C 176.019 176.019 176.186 -0.167 RESID 273 (N): CA 50.787 50.787 52.287 -1.500 RESID 273 (N): CB 39.270 39.270 40.559 -1.290 RESID 273 (N): H 7.378 7.378 8.356 -0.978 RESID 274 (W): N 118.287 118.287 124.986 -6.699 RESID 274 (W): HA 3.981 3.981 4.228 -0.247 RESID 274 (W): C 176.644 176.644 176.613 0.031 RESID 274 (W): CA 61.017 61.017 59.976 1.041 RESID 274 (W): CB 27.390 27.390 29.202 -1.812 RESID 274 (W): H 8.812 8.812 8.912 -0.100 RESID 275 (Q): N 122.205 122.205 119.301 2.904 RESID 275 (Q): HA 3.179 3.179 2.989 0.190 RESID 275 (Q): C 177.836 177.836 177.645 0.191 RESID 275 (Q): CA 59.238 59.238 58.473 0.765 RESID 275 (Q): CB 27.180 27.180 27.811 -0.631 RESID 275 (Q): H 6.826 6.826 8.118 -1.292 RESID 276 (A): N 122.157 122.157 121.903 0.254 RESID 276 (A): HA 4.154 4.154 3.987 0.167 RESID 276 (A): C 179.907 179.907 179.352 0.555 RESID 276 (A): CA 54.336 54.336 54.379 -0.043 RESID 276 (A): CB 18.551 18.551 18.160 0.391 RESID 276 (A): H 7.716 7.716 7.823 -0.107 RESID 277 (L): N 119.644 119.644 119.669 -0.025 RESID 277 (L): HA 3.930 3.930 4.020 -0.090 RESID 277 (L): C 178.144 178.144 178.211 -0.067 RESID 277 (L): CA 57.713 57.713 58.054 -0.341 RESID 277 (L): CB 41.636 41.636 42.185 -0.549 RESID 277 (L): H 8.380 8.380 8.090 0.290 RESID 278 (K): N 118.856 118.856 117.207 1.649 RESID 278 (K): HA 3.649 3.649 4.072 -0.423 RESID 278 (K): C 177.396 177.396 178.409 -1.013 RESID 278 (K): CA 60.681 60.681 59.177 1.504 RESID 278 (K): CB 32.020 32.020 31.612 0.408 RESID 278 (K): H 8.093 8.093 7.793 0.300 RESID 279 (D): N 117.543 117.543 119.176 -1.633 RESID 279 (D): HA 4.394 4.394 4.392 0.002 RESID 279 (D): C 178.768 178.768 178.010 0.758 RESID 279 (D): CA 57.440 57.440 56.643 0.797 RESID 279 (D): CB 40.328 40.328 40.692 -0.364 RESID 279 (D): H 7.878 7.878 7.938 -0.060 RESID 280 (I): N 119.942 119.942 119.173 0.769 RESID 280 (I): HA 3.713 3.713 3.578 0.135 RESID 280 (I): C 178.626 178.626 177.458 1.168 RESID 280 (I): CA 64.997 64.997 64.430 0.567 RESID 280 (I): CB 38.933 38.933 37.587 1.346 RESID 280 (I): H 8.019 8.019 7.355 0.664 RESID 281 (F): N 117.034 117.034 116.911 0.123 RESID 281 (F): HA 4.046 4.046 4.746 -0.700 RESID 281 (F): C 177.395 177.395 178.650 -1.255 RESID 281 (F): CA 61.843 61.843 58.689 3.154 RESID 281 (F): CB 39.057 39.057 38.688 0.369 RESID 281 (F): H 7.797 7.797 7.561 0.236 RESID 282 (K): N 120.974 120.974 122.031 -1.057 RESID 282 (K): HA 5.024 5.024 4.401 0.623 RESID 282 (K): CA 57.912 57.912 59.161 -1.250 RESID 282 (K): CB 31.334 31.334 32.075 -0.741 RESID 282 (K): H 8.570 8.570 8.206 0.364 RESID 283 (E): HA 4.251 4.251 4.140 0.111 RESID 283 (E): C 177.719 177.719 177.684 0.035 RESID 283 (E): CA 58.107 58.107 58.235 -0.128 RESID 283 (E): CB 29.676 29.676 28.594 1.082 RESID 284 (C): N 115.390 115.390 116.937 -1.547 RESID 284 (C): HA 4.380 4.380 4.220 0.160 RESID 284 (C): C 172.561 172.561 175.738 -3.177 RESID 284 (C): CA 59.478 59.478 59.953 -0.475 RESID 284 (C): CB 28.969 28.969 27.791 1.178 RESID 284 (C): H 8.256 8.256 7.932 0.324 RESID 285 (G): N 104.599 104.599 108.438 -3.839 RESID 285 (G): C 171.719 171.719 173.546 -1.827 RESID 285 (G): CA 44.256 44.256 45.322 -1.066 RESID 285 (G): H 7.442 7.442 8.239 -0.797 RESID 286 (N): N 115.645 115.645 117.248 -1.603 RESID 286 (N): HA 4.846 4.846 5.123 -0.277 RESID 286 (N): C 175.699 175.699 173.170 2.529 RESID 286 (N): CA 53.958 53.958 52.277 1.681 RESID 286 (N): CB 38.340 38.340 41.013 -2.673 RESID 286 (N): H 8.269 8.269 7.959 0.310 RESID 287 (V): N 127.952 127.952 117.922 10.030 RESID 287 (V): HA 3.695 3.695 4.691 -0.996 RESID 287 (V): C 175.170 175.170 175.017 0.153 RESID 287 (V): CA 62.414 62.414 61.347 1.067 RESID 287 (V): CB 33.631 33.631 34.221 -0.590 RESID 287 (V): H 8.543 8.543 8.434 0.109 RESID 288 (A): N 131.483 131.483 130.873 0.610 RESID 288 (A): HA 3.997 3.997 4.206 -0.209 RESID 288 (A): C 177.456 177.456 176.592 0.864 RESID 288 (A): CA 53.564 53.564 53.207 0.357 RESID 288 (A): CB 18.061 18.061 18.835 -0.774 RESID 288 (A): H 8.655 8.655 8.165 0.490 RESID 289 (H): N 114.051 114.051 115.598 -1.547 RESID 289 (H): HA 4.488 4.488 4.739 -0.251 RESID 289 (H): C 171.348 171.348 172.731 -1.383 RESID 289 (H): CA 55.454 55.454 55.995 -0.541 RESID 289 (H): CB 32.093 32.093 32.106 -0.013 RESID 289 (H): H 7.212 7.212 8.158 -0.946 RESID 290 (A): N 124.846 124.846 124.480 0.366 RESID 290 (A): HA 5.005 5.005 4.124 0.881 RESID 290 (A): C 174.099 174.099 174.788 -0.689 RESID 290 (A): CA 51.062 51.062 51.545 -0.483 RESID 290 (A): CB 22.636 22.636 21.956 0.680 RESID 290 (A): H 7.907 7.907 7.687 0.220 RESID 291 (D): N 118.737 118.737 118.772 -0.035 RESID 291 (D): HA 4.819 4.819 4.754 0.065 RESID 291 (D): C 173.359 173.359 174.134 -0.775 RESID 291 (D): CA 53.586 53.586 54.062 -0.476 RESID 291 (D): CB 45.457 45.457 44.303 1.154 RESID 291 (D): H 8.679 8.679 8.778 -0.099 RESID 292 (V): N 120.248 120.248 121.853 -1.605 RESID 292 (V): HA 4.343 4.343 4.374 -0.031 RESID 292 (V): C 175.184 175.184 174.030 1.154 RESID 292 (V): CA 61.907 61.907 62.239 -0.332 RESID 292 (V): CB 35.015 35.015 34.889 0.126 RESID 292 (V): H 7.817 7.817 8.226 -0.409 RESID 293 (E): N 129.140 129.140 126.238 2.902 RESID 293 (E): HA 4.172 4.172 4.577 -0.405 RESID 293 (E): C 174.799 174.799 175.343 -0.544 RESID 293 (E): CA 57.115 57.115 55.739 1.376 RESID 293 (E): CB 29.614 29.614 31.498 -1.884 RESID 293 (E): H 8.873 8.873 8.494 0.379 RESID 294 (L): N 126.161 126.161 126.080 0.081 RESID 294 (L): HA 5.005 5.005 4.436 0.569 RESID 294 (L): C 177.922 177.922 177.315 0.607 RESID 294 (L): CA 52.857 52.857 54.257 -1.400 RESID 294 (L): CB 44.511 44.511 42.843 1.668 RESID 294 (L): H 8.577 8.577 8.391 0.186 RESID 295 (D): N 121.816 121.816 119.977 1.839 RESID 295 (D): HA 4.617 4.617 4.428 0.189 RESID 295 (D): C 178.594 178.594 178.134 0.460 RESID 295 (D): CA 52.092 52.092 55.068 -2.976 RESID 295 (D): CB 40.970 40.970 42.354 -1.384 RESID 295 (D): H 8.946 8.946 8.355 0.591 RESID 296 (G): N 105.753 105.753 111.335 -5.582 RESID 296 (G): C 174.888 174.888 174.719 0.169 RESID 296 (G): CA 46.632 46.632 45.951 0.681 RESID 296 (G): H 8.620 8.620 8.798 -0.178 RESID 297 (D): N 119.386 119.386 120.285 -0.899 RESID 297 (D): HA 4.892 4.892 4.696 0.196 RESID 297 (D): C 176.510 176.510 176.692 -0.182 RESID 297 (D): CA 53.998 53.998 53.950 0.048 RESID 297 (D): CB 41.832 41.832 42.026 -0.194 RESID 297 (D): H 8.382 8.382 8.145 0.237 RESID 298 (G): N 108.803 108.803 108.101 0.702 RESID 298 (G): C 173.448 173.448 175.035 -1.587 RESID 298 (G): CA 45.954 45.954 45.327 0.627 RESID 298 (G): H 8.296 8.296 8.095 0.201 RESID 299 (V): N 123.791 123.791 122.276 1.515 RESID 299 (V): HA 4.010 4.010 4.126 -0.116 RESID 299 (V): C 175.904 175.904 175.275 0.629 RESID 299 (V): CA 61.718 61.718 61.630 0.087 RESID 299 (V): CB 32.150 32.150 29.690 2.460 RESID 299 (V): H 8.371 8.371 8.496 -0.125 RESID 300 (S): N 119.975 119.975 116.884 3.091 RESID 300 (S): HA 4.707 4.707 4.154 0.553 RESID 300 (S): C 177.741 177.741 172.961 4.780 RESID 300 (S): CA 58.471 58.471 59.915 -1.444 RESID 300 (S): CB 63.660 63.660 63.258 0.402 RESID 300 (S): H 8.660 8.660 8.290 0.370 RESID 301 (T): N 117.522 117.522 112.018 5.504 RESID 301 (T): HA 4.457 4.457 4.575 -0.118 RESID 301 (T): C 176.867 176.867 173.497 3.370 RESID 301 (T): CA 62.090 62.090 61.375 0.715 RESID 301 (T): CB 70.195 70.195 72.088 -1.893 RESID 301 (T): H 8.780 8.780 8.395 0.385 RESID 302 (G): N 111.817 111.817 109.235 2.582 RESID 302 (G): C 172.472 172.472 174.556 -2.084 RESID 302 (G): CA 45.221 45.221 44.756 0.465 RESID 302 (G): H 9.374 9.374 8.356 1.018 RESID 303 (S): N 113.609 113.609 117.280 -3.671 RESID 303 (S): HA 5.783 5.783 4.412 1.371 RESID 303 (S): C 172.913 172.913 174.472 -1.559 RESID 303 (S): CA 56.175 56.175 59.054 -2.879 RESID 303 (S): CB 65.255 65.255 64.000 1.255 RESID 303 (S): H 7.446 7.446 8.011 -0.565 RESID 304 (G): N 110.511 110.511 109.483 1.028 RESID 304 (G): C 172.114 172.114 172.233 -0.119 RESID 304 (G): CA 45.456 45.456 45.434 0.022 RESID 304 (G): H 9.372 9.372 8.446 0.926 RESID 305 (T): N 114.043 114.043 116.238 -2.195 RESID 305 (T): HA 5.370 5.370 5.189 0.181 RESID 305 (T): C 173.358 173.358 173.523 -0.165 RESID 305 (T): CA 60.382 60.382 62.082 -1.700 RESID 305 (T): CB 72.058 72.058 70.991 1.067 RESID 305 (T): H 8.749 8.749 8.297 0.452 RESID 306 (V): N 121.878 121.878 122.129 -0.251 RESID 306 (V): HA 4.334 4.334 4.527 -0.193 RESID 306 (V): C 173.782 173.782 173.559 0.223 RESID 306 (V): CA 60.893 60.893 60.065 0.828 RESID 306 (V): CB 34.654 34.654 34.339 0.315 RESID 306 (V): H 8.296 8.296 9.174 -0.878 RESID 307 (S): N 119.963 119.963 123.203 -3.240 RESID 307 (S): HA 5.085 5.085 4.797 0.288 RESID 307 (S): C 173.704 173.704 173.479 0.225 RESID 307 (S): CA 55.881 55.881 57.918 -2.037 RESID 307 (S): CB 64.821 64.821 63.764 1.057 RESID 307 (S): H 8.612 8.612 8.362 0.250 RESID 308 (F): N 122.794 122.794 125.300 -2.506 RESID 308 (F): HA 4.849 4.849 4.345 0.504 RESID 308 (F): C 175.685 175.685 177.103 -1.418 RESID 308 (F): CA 57.582 57.582 58.211 -0.629 RESID 308 (F): CB 42.226 42.226 41.044 1.182 RESID 308 (F): H 8.774 8.774 7.981 0.793 RESID 309 (Y): N 118.692 118.692 123.285 -4.593 RESID 309 (Y): HA 4.360 4.360 4.170 0.190 RESID 309 (Y): C 175.916 175.916 175.433 0.483 RESID 309 (Y): CA 61.346 61.346 60.810 0.536 RESID 309 (Y): CB 38.808 38.808 38.508 0.300 RESID 309 (Y): H 8.017 8.017 7.851 0.166 RESID 310 (D): N 119.062 119.062 114.883 4.179 RESID 310 (D): HA 5.041 5.041 4.843 0.198 RESID 310 (D): C 176.836 176.836 176.960 -0.124 RESID 310 (D): CA 52.683 52.683 53.302 -0.619 RESID 310 (D): CB 44.104 44.104 42.282 1.822 RESID 310 (D): H 8.624 8.624 7.992 0.632 RESID 311 (I): N 127.591 127.591 122.339 5.252 RESID 311 (I): HA 4.000 4.000 3.861 0.139 RESID 311 (I): C 176.573 176.573 177.127 -0.554 RESID 311 (I): CA 62.739 62.739 63.916 -1.177 RESID 311 (I): CB 38.342 38.342 38.189 0.153 RESID 311 (I): H 8.715 8.715 8.667 0.048 RESID 312 (K): N 122.127 122.127 118.992 3.135 RESID 312 (K): HA 4.099 4.099 4.019 0.080 RESID 312 (K): C 179.385 179.385 178.631 0.754 RESID 312 (K): CA 59.436 59.436 59.258 0.178 RESID 312 (K): CB 31.522 31.522 31.413 0.109 RESID 312 (K): H 8.771 8.771 8.353 0.418 RESID 313 (D): N 120.462 120.462 119.377 1.085 RESID 313 (D): HA 4.318 4.318 4.850 -0.532 RESID 313 (D): C 176.665 176.665 178.160 -1.495 RESID 313 (D): CA 56.269 56.269 55.481 0.788 RESID 313 (D): CB 40.393 40.393 41.880 -1.487 RESID 313 (D): H 7.497 7.497 8.000 -0.503 RESID 314 (L): N 120.966 120.966 122.718 -1.752 RESID 314 (L): HA 3.323 3.323 3.234 0.089 RESID 314 (L): C 178.254 178.254 177.928 0.326 RESID 314 (L): CA 58.940 58.940 58.761 0.179 RESID 314 (L): CB 40.961 40.961 41.379 -0.418 RESID 314 (L): H 6.796 6.796 8.155 -1.359 RESID 315 (H): N 116.437 116.437 115.987 0.450 RESID 315 (H): HA 4.218 4.218 4.245 -0.027 RESID 315 (H): C 178.165 178.165 177.911 0.254 RESID 315 (H): CA 59.444 59.444 59.699 -0.255 RESID 315 (H): CB 29.267 29.267 29.910 -0.643 RESID 315 (H): H 7.763 7.763 7.857 -0.094 RESID 316 (R): N 119.648 119.648 119.598 0.050 RESID 316 (R): HA 4.077 4.077 4.138 -0.061 RESID 316 (R): C 178.106 178.106 178.170 -0.064 RESID 316 (R): CA 59.167 59.167 58.494 0.673 RESID 316 (R): CB 30.209 30.209 29.606 0.603 RESID 316 (R): H 7.535 7.535 7.515 0.020 RESID 317 (A): N 122.271 122.271 123.821 -1.550 RESID 317 (A): HA 4.664 4.664 4.396 0.268 RESID 317 (A): C 179.631 179.631 180.024 -0.393 RESID 317 (A): CA 55.333 55.333 55.218 0.115 RESID 317 (A): CB 19.326 19.326 18.403 0.923 RESID 317 (A): H 8.093 8.093 8.669 -0.576 RESID 318 (I): N 117.899 117.899 118.085 -0.186 RESID 318 (I): HA 3.546 3.546 3.745 -0.199 RESID 318 (I): C 177.860 177.860 177.838 0.022 RESID 318 (I): CA 65.722 65.722 64.710 1.012 RESID 318 (I): CB 38.656 38.656 37.026 1.631 RESID 318 (I): H 7.856 7.856 8.547 -0.691 RESID 319 (E): N 117.559 117.559 117.604 -0.045 RESID 319 (E): HA 3.981 3.981 4.271 -0.290 RESID 319 (E): C 178.569 178.569 177.511 1.058 RESID 319 (E): CA 59.117 59.117 57.646 1.471 RESID 319 (E): CB 29.743 29.743 30.008 -0.265 RESID 319 (E): H 7.751 7.751 7.707 0.044 RESID 320 (K): N 115.932 115.932 118.381 -2.449 RESID 320 (K): HA 3.954 3.954 4.006 -0.052 RESID 320 (K): C 178.029 178.029 178.484 -0.455 RESID 320 (K): CA 58.287 58.287 58.691 -0.404 RESID 320 (K): CB 33.204 33.204 32.522 0.682 RESID 320 (K): H 8.138 8.138 7.980 0.158 RESID 321 (Y): N 111.650 111.650 114.114 -2.464 RESID 321 (Y): HA 4.641 4.641 4.521 0.120 RESID 321 (Y): C 176.952 176.952 175.232 1.720 RESID 321 (Y): CA 60.163 60.163 58.188 1.976 RESID 321 (Y): CB 39.407 39.407 38.983 0.424 RESID 321 (Y): H 8.026 8.026 7.962 0.064 RESID 322 (N): N 118.891 118.891 119.383 -0.492 RESID 322 (N): HA 4.715 4.715 4.534 0.181 RESID 322 (N): C 176.755 176.755 176.402 0.353 RESID 322 (N): CA 56.550 56.550 54.689 1.861 RESID 322 (N): CB 38.690 38.690 38.118 0.572 RESID 322 (N): H 8.280 8.280 7.685 0.595 RESID 323 (G): N 117.951 117.951 113.696 4.255 RESID 323 (G): C 173.038 173.038 173.686 -0.648 RESID 323 (G): CA 45.729 45.729 45.298 0.430 RESID 323 (G): H 8.985 8.985 8.738 0.247 RESID 324 (Y): N 124.372 124.372 122.962 1.410 RESID 324 (Y): HA 4.426 4.426 4.727 -0.301 RESID 324 (Y): C 174.379 174.379 173.697 0.682 RESID 324 (Y): CA 58.062 58.062 56.921 1.141 RESID 324 (Y): CB 41.386 41.386 40.674 0.712 RESID 324 (Y): H 7.914 7.914 7.901 0.013 RESID 325 (S): N 120.876 120.876 120.822 0.054 RESID 325 (S): HA 5.384 5.384 5.178 0.206 RESID 325 (S): C 173.776 173.776 173.216 0.560 RESID 325 (S): CA 56.680 56.680 56.744 -0.064 RESID 325 (S): CB 64.167 64.167 64.800 -0.633 RESID 325 (S): H 7.632 7.632 7.962 -0.330 RESID 326 (I): N 124.535 124.535 124.592 -0.057 RESID 326 (I): HA 4.321 4.321 4.153 0.168 RESID 326 (I): C 174.606 174.606 175.156 -0.550 RESID 326 (I): CA 59.740 59.740 61.458 -1.718 RESID 326 (I): CB 40.124 40.124 39.732 0.392 RESID 326 (I): H 8.808 8.808 7.829 0.979 RESID 327 (E): N 124.750 124.750 122.756 1.994 RESID 327 (E): HA 3.776 3.776 3.993 -0.217 RESID 327 (E): C 175.857 175.857 175.724 0.133 RESID 327 (E): CA 57.053 57.053 57.233 -0.180 RESID 327 (E): CB 27.724 27.724 29.208 -1.484 RESID 327 (E): H 9.208 9.208 8.767 0.441 RESID 328 (G): N 104.063 104.063 105.466 -1.403 RESID 328 (G): C 173.704 173.704 173.204 0.500 RESID 328 (G): CA 45.264 45.264 44.605 0.659 RESID 328 (G): H 8.218 8.218 7.945 0.273 RESID 329 (N): N 122.740 122.740 119.913 2.827 RESID 329 (N): HA 4.741 4.741 4.886 -0.145 RESID 329 (N): C 173.952 173.952 175.590 -1.638 RESID 329 (N): CA 51.900 51.900 52.470 -0.570 RESID 329 (N): CB 38.606 38.606 39.792 -1.186 RESID 329 (N): H 8.177 8.177 8.426 -0.249 RESID 330 (V): N 122.449 122.449 119.922 2.527 RESID 330 (V): HA 4.182 4.182 4.068 0.114 RESID 330 (V): C 176.850 176.850 176.496 0.354 RESID 330 (V): CA 62.411 62.411 63.556 -1.145 RESID 330 (V): CB 31.616 31.616 32.236 -0.620 RESID 330 (V): H 8.486 8.486 8.347 0.139 RESID 331 (L): N 128.505 128.505 129.280 -0.775 RESID 331 (L): HA 4.595 4.595 4.324 0.271 RESID 331 (L): C 176.869 176.869 175.583 1.286 RESID 331 (L): CA 55.864 55.864 54.701 1.163 RESID 331 (L): CB 42.605 42.605 42.860 -0.255 RESID 331 (L): H 9.306 9.306 8.630 0.676 RESID 332 (D): N 123.937 123.937 126.699 -2.762 RESID 332 (D): HA 5.207 5.207 4.753 0.454 RESID 332 (D): C 175.510 175.510 174.894 0.616 RESID 332 (D): CA 52.698 52.698 54.520 -1.822 RESID 332 (D): CB 43.615 43.615 42.322 1.294 RESID 332 (D): H 8.046 8.046 8.677 -0.631 RESID 333 (V): N 125.781 125.781 124.129 1.652 RESID 333 (V): HA 5.108 5.108 4.257 0.851 RESID 333 (V): C 173.920 173.920 175.568 -1.648 RESID 333 (V): CA 61.360 61.360 61.980 -0.620 RESID 333 (V): CB 34.667 34.667 32.832 1.835 RESID 333 (V): H 8.849 8.849 8.638 0.211 RESID 334 (K): N 123.704 123.704 128.036 -4.332 RESID 334 (K): HA 4.779 4.779 4.712 0.067 RESID 334 (K): C 175.297 175.297 175.191 0.106 RESID 334 (K): CA 54.057 54.057 55.146 -1.089 RESID 334 (K): CB 37.317 37.317 36.512 0.805 RESID 334 (K): H 8.488 8.488 8.385 0.103 RESID 335 (S): N 115.337 115.337 118.933 -3.596 RESID 335 (S): HA 4.561 4.561 4.931 -0.370 RESID 335 (S): C 175.109 175.109 174.694 0.415 RESID 335 (S): CA 58.691 58.691 57.160 1.531 RESID 335 (S): CB 63.513 63.513 64.475 -0.962 RESID 335 (S): H 8.855 8.855 8.471 0.384 RESID 336 (K): N 126.504 126.504 121.811 4.693 RESID 336 (K): HA 4.183 4.183 4.165 0.018 RESID 336 (K): C 176.453 176.453 175.949 0.504 RESID 336 (K): CA 57.761 57.761 57.138 0.623 RESID 336 (K): CB 33.776 33.776 32.005 1.771 RESID 336 (K): H 8.593 8.593 8.283 0.310 RESID 337 (E): N 121.885 121.885 123.980 -2.095 RESID 337 (E): HA 4.398 4.398 4.588 -0.190 RESID 337 (E): C 176.505 176.505 174.736 1.769 RESID 337 (E): CA 56.377 56.377 56.100 0.277 RESID 337 (E): CB 30.428 30.428 32.145 -1.717 RESID 337 (E): H 8.559 8.559 8.435 0.124 RESID 338 (S): N 117.544 117.544 115.448 2.096 RESID 338 (S): HA 4.468 4.468 4.644 -0.176 RESID 338 (S): C 174.613 174.613 172.291 2.322 RESID 338 (S): CA 58.407 58.407 57.899 0.508 RESID 338 (S): CB 63.833 63.833 64.075 -0.242 RESID 338 (S): H 8.395 8.395 8.292 0.103 RESID 339 (V): N 121.396 121.396 121.310 0.086 RESID 339 (V): HA 4.096 4.096 4.367 -0.271 RESID 339 (V): C 175.875 175.875 174.066 1.809 RESID 339 (V): CA 62.414 62.414 62.204 0.210 RESID 339 (V): CB 32.530 32.530 33.901 -1.371 RESID 339 (V): H 8.101 8.101 8.897 -0.796 RESID 340 (H): N 122.057 122.057 121.151 0.906 RESID 340 (H): HA 4.697 4.697 4.789 -0.092 RESID 340 (H): CA 55.454 55.454 55.423 0.031 RESID 340 (H): CB 29.823 29.823 30.008 -0.185 RESID 340 (H): H 8.418 8.418 7.859 0.559 RESID 341 (N): HA 4.690 4.690 4.754 -0.064 RESID 341 (N): CA 53.004 53.004 53.497 -0.493 RESID 341 (N): CB 38.889 38.889 38.985 -0.096 RESID 341 (N): H 8.230 8.230 8.560 -0.330 RESID 342 (H): N 114.997 114.997 119.609 -4.612 RESID 342 (H): HA 4.689 4.689 4.759 -0.070 RESID 342 (H): C 174.685 174.685 173.452 1.233 RESID 342 (H): CA 56.000 56.000 55.097 0.903 RESID 342 (H): CB 29.497 29.497 31.394 -1.897 RESID 342 (H): H 7.931 7.931 8.116 -0.185 RESID 343 (S): N 117.719 117.719 115.584 2.135 RESID 343 (S): HA 4.713 4.713 4.600 0.113 RESID 343 (S): C 174.201 174.201 174.681 -0.480 RESID 343 (S): CA 58.170 58.170 57.959 0.211 RESID 343 (S): CB 64.034 64.034 64.632 -0.598 RESID 343 (S): H 8.453 8.453 8.419 0.034 RESID 344 (D): N 122.534 122.534 123.016 -0.482 RESID 344 (D): HA 4.620 4.620 4.618 0.002 RESID 344 (D): C 176.646 176.646 176.854 -0.208 RESID 344 (D): CA 54.865 54.865 54.856 0.009 RESID 344 (D): CB 41.186 41.186 41.204 -0.018 RESID 344 (D): H 8.493 8.493 8.561 -0.068 RESID 345 (G): N 108.984 108.984 107.584 1.400 RESID 345 (G): C 174.009 174.009 173.248 0.761 RESID 345 (G): CA 45.311 45.311 44.954 0.357 RESID 345 (G): H 8.333 8.333 7.902 0.431 RESID 346 (D): N 120.258 120.258 119.551 0.707 RESID 346 (D): HA 4.625 4.625 4.712 -0.087 RESID 346 (D): C 176.036 176.036 175.528 0.508 RESID 346 (D): CA 54.404 54.404 55.104 -0.700 RESID 346 (D): CB 41.245 41.245 40.861 0.384 RESID 346 (D): H 8.184 8.184 8.441 -0.257 RESID 347 (D): N 120.309 120.309 120.083 0.226 RESID 347 (D): HA 4.620 4.620 4.699 -0.079 RESID 347 (D): C 176.037 176.037 175.683 0.354 RESID 347 (D): CA 54.339 54.339 54.484 -0.145 RESID 347 (D): CB 40.920 40.920 41.455 -0.534 RESID 347 (D): H 8.366 8.366 8.434 -0.068 RESID 348 (V): N 119.000 119.000 120.586 -1.586 RESID 348 (V): HA 4.131 4.131 4.203 -0.072 RESID 348 (V): C 175.657 175.657 174.786 0.871 RESID 348 (V): CA 62.011 62.011 62.197 -0.186 RESID 348 (V): CB 32.924 32.924 33.733 -0.809 RESID 348 (V): H 7.953 7.953 7.502 0.451 RESID 349 (D): N 123.953 123.953 125.460 -1.507 RESID 349 (D): HA 4.627 4.627 4.682 -0.055 RESID 349 (D): C 175.592 175.592 175.606 -0.014 RESID 349 (D): CA 54.263 54.263 54.694 -0.431 RESID 349 (D): CB 41.188 41.188 41.529 -0.341 RESID 349 (D): H 8.389 8.389 8.369 0.020 RESID 350 (I): N 122.861 122.861 121.521 1.340 RESID 350 (I): HA 4.444 4.444 4.655 -0.211 RESID 350 (I): CA 58.382 58.382 59.058 -0.676 RESID 350 (I): CB 38.699 38.699 39.782 -1.083 RESID 350 (I): H 8.039 8.039 8.015 0.024 RESID 351 (P): HA 4.410 4.410 4.843 -0.433 RESID 351 (P): C 176.898 176.898 175.201 1.697 RESID 351 (P): CA 63.021 63.021 62.573 0.448 RESID 351 (P): CB 32.127 32.127 33.212 -1.085 RESID 352 (M): N 121.346 121.346 119.829 1.517 RESID 352 (M): HA 4.477 4.477 4.735 -0.258 RESID 352 (M): C 176.030 176.030 173.943 2.087 RESID 352 (M): CA 55.216 55.216 55.035 0.181 RESID 352 (M): CB 33.310 33.310 35.589 -2.279 RESID 352 (M): H 8.498 8.498 8.569 -0.071 RESID 353 (D): N 121.843 121.843 122.337 -0.494 RESID 353 (D): HA 4.620 4.620 4.912 -0.292 RESID 353 (D): C 175.777 175.777 174.254 1.523 RESID 353 (D): CA 54.312 54.312 54.710 -0.398 RESID 353 (D): CB 41.331 41.331 42.878 -1.547 RESID 353 (D): H 8.370 8.370 8.322 0.048 RESID 354 (D): N 121.165 121.165 119.765 1.400 RESID 354 (D): HA 4.629 4.629 4.656 -0.027 RESID 354 (D): C 176.066 176.066 175.706 0.360 RESID 354 (D): CA 53.996 53.996 53.958 0.038 RESID 354 (D): CB 41.084 41.084 41.675 -0.591 RESID 354 (D): H 8.337 8.337 8.559 -0.222 RESID 355 (S): N 117.366 117.366 118.473 -1.107 RESID 355 (S): HA 4.696 4.696 4.562 0.134 RESID 355 (S): CA 56.639 56.639 57.745 -1.106 RESID 355 (S): CB 63.179 63.179 63.551 -0.372 RESID 355 (S): H 8.238 8.238 8.232 0.006 RESID 356 (P): HA 4.484 4.484 4.651 -0.167 RESID 356 (P): C 176.944 176.944 175.448 1.496 RESID 356 (P): CA 63.156 63.156 62.778 0.378 RESID 356 (P): CB 32.041 32.041 32.525 -0.484 RESID 357 (V): N 120.070 120.070 118.430 1.640 RESID 357 (V): HA 4.129 4.129 4.740 -0.611 RESID 357 (V): C 175.274 175.274 174.881 0.393 RESID 357 (V): CA 62.292 62.292 61.630 0.662 RESID 357 (V): CB 32.704 32.704 34.809 -2.105 RESID 357 (V): H 8.255 8.255 8.796 -0.541 N HA C CA CB H RESID 262 (E): -4.225 0.456 2.299 -1.063 0.042 0.093 RESID 263 (V): -7.598 0.236 0.015 -1.779 -1.728 -0.045 RESID 264 (I): -5.067 0.183 -0.253 -1.049 0.378 -0.028 RESID 265 (V): 6.096 -0.038 -1.169 -0.166 -0.327 -0.143 RESID 266 (K): -3.574 0.588 1.164 -1.128 4.056 1.264 RESID 267 (N): -1.661 -0.316 1.518 0.341 -1.851 0.055 RESID 268 (L): -5.628 -0.206 ----- -1.311 1.896 0.819 RESID 269 (P): ----- -0.149 1.037 0.301 -1.298 ----- RESID 270 (A): 4.015 -0.274 -2.840 0.318 -0.053 0.403 RESID 271 (S): -5.104 -0.145 0.534 -1.430 -0.409 -0.339 RESID 272 (V): 1.065 -0.207 0.021 1.477 -1.178 -0.173 RESID 273 (N): 0.615 0.181 -0.167 -1.500 -1.290 -0.978 RESID 274 (W): -6.699 -0.247 0.031 1.041 -1.812 -0.100 RESID 275 (Q): 2.904 0.190 0.191 0.765 -0.631 -1.292 RESID 276 (A): 0.254 0.167 0.555 -0.043 0.391 -0.107 RESID 277 (L): -0.025 -0.090 -0.067 -0.341 -0.549 0.290 RESID 278 (K): 1.649 -0.423 -1.013 1.504 0.408 0.300 RESID 279 (D): -1.633 0.002 0.758 0.797 -0.364 -0.060 RESID 280 (I): 0.769 0.135 1.168 0.567 1.346 0.664 RESID 281 (F): 0.123 -0.700 -1.255 3.154 0.369 0.236 RESID 282 (K): -1.057 0.623 ----- -1.250 -0.741 0.364 RESID 283 (E): ----- 0.111 0.035 -0.128 1.082 ----- RESID 284 (C): -1.547 0.160 -3.177 -0.475 1.178 0.324 RESID 285 (G): -3.839 ----- -1.827 -1.066 ----- -0.797 RESID 286 (N): -1.603 -0.277 2.529 1.681 -2.673 0.310 RESID 287 (V): 10.030 -0.996 0.153 1.067 -0.590 0.109 RESID 288 (A): 0.610 -0.209 0.864 0.357 -0.774 0.490 RESID 289 (H): -1.547 -0.251 -1.383 -0.541 -0.013 -0.946 RESID 290 (A): 0.366 0.881 -0.689 -0.483 0.680 0.220 RESID 291 (D): -0.035 0.065 -0.775 -0.476 1.154 -0.099 RESID 292 (V): -1.605 -0.031 1.154 -0.332 0.126 -0.409 RESID 293 (E): 2.902 -0.405 -0.544 1.376 -1.884 0.379 RESID 294 (L): 0.081 0.569 0.607 -1.400 1.668 0.186 RESID 295 (D): 1.839 0.189 0.460 -2.976 -1.384 0.591 RESID 296 (G): -5.582 ----- 0.169 0.681 ----- -0.178 RESID 297 (D): -0.899 0.196 -0.182 0.048 -0.194 0.237 RESID 298 (G): 0.702 ----- -1.587 0.627 ----- 0.201 RESID 299 (V): 1.515 -0.116 0.629 0.087 2.460 -0.125 RESID 300 (S): 3.091 0.553 4.780 -1.444 0.402 0.370 RESID 301 (T): 5.504 -0.118 3.370 0.715 -1.893 0.385 RESID 302 (G): 2.582 ----- -2.084 0.465 ----- 1.018 RESID 303 (S): -3.671 1.371 -1.559 -2.879 1.255 -0.565 RESID 304 (G): 1.028 ----- -0.119 0.022 ----- 0.926 RESID 305 (T): -2.195 0.181 -0.165 -1.700 1.067 0.452 RESID 306 (V): -0.251 -0.193 0.223 0.828 0.315 -0.878 RESID 307 (S): -3.240 0.288 0.225 -2.037 1.057 0.250 RESID 308 (F): -2.506 0.504 -1.418 -0.629 1.182 0.793 RESID 309 (Y): -4.593 0.190 0.483 0.536 0.300 0.166 RESID 310 (D): 4.179 0.198 -0.124 -0.619 1.822 0.632 RESID 311 (I): 5.252 0.139 -0.554 -1.177 0.153 0.048 RESID 312 (K): 3.135 0.080 0.754 0.178 0.109 0.418 RESID 313 (D): 1.085 -0.532 -1.495 0.788 -1.487 -0.503 RESID 314 (L): -1.752 0.089 0.326 0.179 -0.418 -1.359 RESID 315 (H): 0.450 -0.027 0.254 -0.255 -0.643 -0.094 RESID 316 (R): 0.050 -0.061 -0.064 0.673 0.603 0.020 RESID 317 (A): -1.550 0.268 -0.393 0.115 0.923 -0.576 RESID 318 (I): -0.186 -0.199 0.022 1.012 1.631 -0.691 RESID 319 (E): -0.045 -0.290 1.058 1.471 -0.265 0.044 RESID 320 (K): -2.449 -0.052 -0.455 -0.404 0.682 0.158 RESID 321 (Y): -2.464 0.120 1.720 1.976 0.424 0.064 RESID 322 (N): -0.492 0.181 0.353 1.861 0.572 0.595 RESID 323 (G): 4.255 ----- -0.648 0.430 ----- 0.247 RESID 324 (Y): 1.410 -0.301 0.682 1.141 0.712 0.013 RESID 325 (S): 0.054 0.206 0.560 -0.064 -0.633 -0.330 RESID 326 (I): -0.057 0.168 -0.550 -1.718 0.392 0.979 RESID 327 (E): 1.994 -0.217 0.133 -0.180 -1.484 0.441 RESID 328 (G): -1.403 ----- 0.500 0.659 ----- 0.273 RESID 329 (N): 2.827 -0.145 -1.638 -0.570 -1.186 -0.249 RESID 330 (V): 2.527 0.114 0.354 -1.145 -0.620 0.139 RESID 331 (L): -0.775 0.271 1.286 1.163 -0.255 0.676 RESID 332 (D): -2.762 0.454 0.616 -1.822 1.294 -0.631 RESID 333 (V): 1.652 0.851 -1.648 -0.620 1.835 0.211 RESID 334 (K): -4.332 0.067 0.106 -1.089 0.805 0.103 RESID 335 (S): -3.596 -0.370 0.415 1.531 -0.962 0.384 RESID 336 (K): 4.693 0.018 0.504 0.623 1.771 0.310 RESID 337 (E): -2.095 -0.190 1.769 0.277 -1.717 0.124 RESID 338 (S): 2.096 -0.176 2.322 0.508 -0.242 0.103 RESID 339 (V): 0.086 -0.271 1.809 0.210 -1.371 -0.796 RESID 340 (H): 0.906 -0.092 ----- 0.031 -0.185 0.559 RESID 341 (N): ----- -0.064 ----- -0.493 -0.096 -0.330 RESID 342 (H): -4.612 -0.070 1.233 0.903 -1.897 -0.185 RESID 343 (S): 2.135 0.113 -0.480 0.211 -0.598 0.034 RESID 344 (D): -0.482 0.002 -0.208 0.009 -0.018 -0.068 RESID 345 (G): 1.400 ----- 0.761 0.357 ----- 0.431 RESID 346 (D): 0.707 -0.087 0.508 -0.700 0.384 -0.257 RESID 347 (D): 0.226 -0.079 0.354 -0.145 -0.534 -0.068 RESID 348 (V): -1.586 -0.072 0.871 -0.186 -0.809 0.451 RESID 349 (D): -1.507 -0.055 -0.014 -0.431 -0.341 0.020 RESID 350 (I): 1.340 -0.211 ----- -0.676 -1.083 0.024 RESID 351 (P): ----- -0.433 1.697 0.448 -1.085 ----- RESID 352 (M): 1.517 -0.258 2.087 0.181 -2.279 -0.071 RESID 353 (D): -0.494 -0.292 1.523 -0.398 -1.547 0.048 RESID 354 (D): 1.400 -0.027 0.360 0.038 -0.591 -0.222 RESID 355 (S): -1.107 0.134 ----- -1.106 -0.372 0.006 RESID 356 (P): ----- -0.167 1.496 0.378 -0.484 ----- RESID 357 (V): 1.640 -0.611 0.393 0.662 -2.105 -0.541 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 91 Average Difference: 0.158 +/- 2.974 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 104 Average Difference: -0.045 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 91 Average Difference: -0.243 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 97 Average Difference: 0.052 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 89 Average Difference: 0.117 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 92 Average Difference: -0.057 +/- 0.484 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.790 -0.522 RESID 261 (S): CA 58.056 58.056 58.183 -0.127 RESID 261 (S): CB 64.198 64.198 62.164 2.034 RESID 262 (E): N 122.466 122.466 122.383 0.083 RESID 262 (E): HA 5.306 5.306 4.859 0.447 RESID 262 (E): C 176.146 176.146 174.241 1.905 RESID 262 (E): CA 55.340 55.340 56.012 -0.672 RESID 262 (E): CB 33.413 33.413 34.377 -0.964 RESID 262 (E): H 8.517 8.517 8.087 0.430 RESID 263 (V): N 116.297 116.297 122.866 -6.569 RESID 263 (V): HA 4.961 4.961 4.661 0.300 RESID 263 (V): C 174.278 174.278 174.110 0.168 RESID 263 (V): CA 59.126 59.126 61.431 -2.305 RESID 263 (V): CB 33.779 33.779 36.052 -2.273 RESID 263 (V): H 9.133 9.133 8.278 0.855 RESID 264 (I): N 121.990 121.990 124.372 -2.382 RESID 264 (I): HA 4.815 4.815 4.931 -0.116 RESID 264 (I): C 174.622 174.622 174.405 0.217 RESID 264 (I): CA 58.793 58.793 59.893 -1.100 RESID 264 (I): CB 40.049 40.049 41.421 -1.372 RESID 264 (I): H 9.118 9.118 9.284 -0.166 RESID 265 (V): N 128.300 128.300 121.079 7.221 RESID 265 (V): HA 5.080 5.080 4.980 0.100 RESID 265 (V): C 173.923 173.923 174.809 -0.886 RESID 265 (V): CA 60.044 60.044 60.175 -0.131 RESID 265 (V): CB 33.882 33.882 33.853 0.029 RESID 265 (V): H 8.946 8.946 9.267 -0.321 RESID 266 (K): N 124.310 124.310 128.641 -4.331 RESID 266 (K): HA 5.244 5.244 4.654 0.590 RESID 266 (K): C 175.941 175.941 174.928 1.013 RESID 266 (K): CA 54.595 54.595 56.198 -1.603 RESID 266 (K): CB 36.287 36.287 32.278 4.009 RESID 266 (K): H 9.313 9.313 8.247 1.066 RESID 267 (N): N 114.896 114.896 118.548 -3.652 RESID 267 (N): HA 4.374 4.374 4.681 -0.307 RESID 267 (N): C 176.057 176.057 174.120 1.937 RESID 267 (N): CA 53.649 53.649 53.709 -0.060 RESID 267 (N): CB 37.770 37.770 39.719 -1.949 RESID 267 (N): H 8.292 8.292 8.464 -0.172 RESID 268 (L): N 118.978 118.978 123.980 -5.002 RESID 268 (L): HA 4.108 4.108 4.273 -0.165 RESID 268 (L): CA 53.461 53.461 54.903 -1.442 RESID 268 (L): CB 42.731 42.731 41.824 0.907 RESID 268 (L): H 9.053 9.053 8.178 0.875 RESID 269 (P): HA 4.446 4.446 4.569 -0.123 RESID 269 (P): C 178.123 178.123 177.583 0.540 RESID 269 (P): CA 62.348 62.348 62.058 0.290 RESID 269 (P): CB 31.766 31.766 32.900 -1.134 RESID 270 (A): N 126.727 126.727 121.481 5.246 RESID 270 (A): HA 3.971 3.971 3.969 0.002 RESID 270 (A): C 177.118 177.118 179.582 -2.464 RESID 270 (A): CA 54.690 54.690 54.391 0.299 RESID 270 (A): CB 18.042 18.042 18.164 -0.122 RESID 270 (A): H 8.991 8.991 8.573 0.418 RESID 271 (S): N 108.301 108.301 112.262 -3.961 RESID 271 (S): HA 4.171 4.171 4.238 -0.067 RESID 271 (S): C 175.441 175.441 174.969 0.472 RESID 271 (S): CA 58.570 58.570 60.234 -1.664 RESID 271 (S): CB 62.829 62.829 63.315 -0.486 RESID 271 (S): H 7.685 7.685 7.858 -0.173 RESID 272 (V): N 123.305 123.305 122.176 1.129 RESID 272 (V): HA 3.777 3.777 4.076 -0.299 RESID 272 (V): C 174.279 174.279 174.160 0.119 RESID 272 (V): CA 63.763 63.763 61.345 2.418 RESID 272 (V): CB 31.343 31.343 32.804 -1.461 RESID 272 (V): H 7.331 7.331 7.541 -0.210 RESID 273 (N): N 126.197 126.197 125.971 0.226 RESID 273 (N): HA 4.975 4.975 4.821 0.154 RESID 273 (N): C 176.019 176.019 176.214 -0.195 RESID 273 (N): CA 50.787 50.787 52.307 -1.520 RESID 273 (N): CB 39.270 39.270 40.725 -1.455 RESID 273 (N): H 7.378 7.378 8.551 -1.173 RESID 274 (W): N 118.287 118.287 124.126 -5.839 RESID 274 (W): HA 3.981 3.981 4.256 -0.275 RESID 274 (W): C 176.644 176.644 176.930 -0.286 RESID 274 (W): CA 61.017 61.017 60.056 0.961 RESID 274 (W): CB 27.390 27.390 29.194 -1.804 RESID 274 (W): H 8.812 8.812 8.985 -0.173 RESID 275 (Q): N 122.205 122.205 117.966 4.239 RESID 275 (Q): HA 3.179 3.179 3.006 0.173 RESID 275 (Q): C 177.836 177.836 178.250 -0.414 RESID 275 (Q): CA 59.238 59.238 57.939 1.299 RESID 275 (Q): CB 27.180 27.180 27.985 -0.805 RESID 275 (Q): H 6.826 6.826 8.202 -1.376 RESID 276 (A): N 122.157 122.157 122.132 0.025 RESID 276 (A): HA 4.154 4.154 4.087 0.067 RESID 276 (A): C 179.907 179.907 179.265 0.642 RESID 276 (A): CA 54.336 54.336 54.130 0.206 RESID 276 (A): CB 18.551 18.551 18.259 0.292 RESID 276 (A): H 7.716 7.716 7.442 0.274 RESID 277 (L): N 119.644 119.644 120.921 -1.277 RESID 277 (L): HA 3.930 3.930 3.916 0.014 RESID 277 (L): C 178.144 178.144 178.889 -0.745 RESID 277 (L): CA 57.713 57.713 58.319 -0.606 RESID 277 (L): CB 41.636 41.636 41.722 -0.086 RESID 277 (L): H 8.380 8.380 8.133 0.247 RESID 278 (K): N 118.856 118.856 119.128 -0.272 RESID 278 (K): HA 3.649 3.649 3.849 -0.200 RESID 278 (K): C 177.396 177.396 178.162 -0.766 RESID 278 (K): CA 60.681 60.681 60.067 0.614 RESID 278 (K): CB 32.020 32.020 31.903 0.117 RESID 278 (K): H 8.093 8.093 7.699 0.394 RESID 279 (D): N 117.543 117.543 118.268 -0.725 RESID 279 (D): HA 4.394 4.394 4.362 0.032 RESID 279 (D): C 178.768 178.768 178.361 0.407 RESID 279 (D): CA 57.440 57.440 56.722 0.717 RESID 279 (D): CB 40.328 40.328 40.514 -0.186 RESID 279 (D): H 7.878 7.878 7.566 0.312 RESID 280 (I): N 119.942 119.942 118.291 1.651 RESID 280 (I): HA 3.713 3.713 3.425 0.288 RESID 280 (I): C 178.626 178.626 175.754 2.872 RESID 280 (I): CA 64.997 64.997 63.499 1.498 RESID 280 (I): CB 38.933 38.933 37.695 1.238 RESID 280 (I): H 8.019 8.019 7.340 0.679 RESID 281 (F): N 117.034 117.034 113.229 3.805 RESID 281 (F): HA 4.046 4.046 4.497 -0.451 RESID 281 (F): C 177.395 177.395 177.395 0.000 RESID 281 (F): CA 61.843 61.843 58.133 3.711 RESID 281 (F): CB 39.057 39.057 40.975 -1.918 RESID 281 (F): H 7.797 7.797 7.459 0.338 RESID 282 (K): N 120.974 120.974 122.622 -1.648 RESID 282 (K): HA 5.024 5.024 4.526 0.498 RESID 282 (K): CA 57.912 57.912 58.246 -0.334 RESID 282 (K): CB 31.334 31.334 31.727 -0.393 RESID 282 (K): H 8.570 8.570 8.597 -0.027 RESID 283 (E): HA 4.251 4.251 4.142 0.109 RESID 283 (E): C 177.719 177.719 177.625 0.094 RESID 283 (E): CA 58.107 58.107 58.280 -0.173 RESID 283 (E): CB 29.676 29.676 28.643 1.033 RESID 284 (C): N 115.390 115.390 114.638 0.752 RESID 284 (C): HA 4.380 4.380 4.443 -0.063 RESID 284 (C): C 172.561 172.561 176.182 -3.621 RESID 284 (C): CA 59.478 59.478 58.968 0.510 RESID 284 (C): CB 28.969 28.969 28.910 0.059 RESID 284 (C): H 8.256 8.256 7.588 0.668 RESID 285 (G): N 104.599 104.599 109.269 -4.670 RESID 285 (G): C 171.719 171.719 173.507 -1.788 RESID 285 (G): CA 44.256 44.256 44.997 -0.741 RESID 285 (G): H 7.442 7.442 8.357 -0.915 RESID 286 (N): N 115.645 115.645 117.547 -1.902 RESID 286 (N): HA 4.846 4.846 5.099 -0.253 RESID 286 (N): C 175.699 175.699 172.957 2.742 RESID 286 (N): CA 53.958 53.958 52.336 1.622 RESID 286 (N): CB 38.340 38.340 41.346 -3.006 RESID 286 (N): H 8.269 8.269 7.733 0.536 RESID 287 (V): N 127.952 127.952 118.106 9.846 RESID 287 (V): HA 3.695 3.695 4.643 -0.948 RESID 287 (V): C 175.170 175.170 175.087 0.083 RESID 287 (V): CA 62.414 62.414 61.334 1.080 RESID 287 (V): CB 33.631 33.631 34.441 -0.810 RESID 287 (V): H 8.543 8.543 8.480 0.063 RESID 288 (A): N 131.483 131.483 131.321 0.162 RESID 288 (A): HA 3.997 3.997 4.410 -0.413 RESID 288 (A): C 177.456 177.456 176.603 0.853 RESID 288 (A): CA 53.564 53.564 52.356 1.208 RESID 288 (A): CB 18.061 18.061 19.090 -1.029 RESID 288 (A): H 8.655 8.655 8.217 0.438 RESID 289 (H): N 114.051 114.051 116.328 -2.277 RESID 289 (H): HA 4.488 4.488 4.789 -0.301 RESID 289 (H): C 171.348 171.348 172.731 -1.383 RESID 289 (H): CA 55.454 55.454 56.085 -0.631 RESID 289 (H): CB 32.093 32.093 32.752 -0.659 RESID 289 (H): H 7.212 7.212 8.099 -0.887 RESID 290 (A): N 124.846 124.846 125.155 -0.309 RESID 290 (A): HA 5.005 5.005 4.676 0.329 RESID 290 (A): C 174.099 174.099 174.900 -0.801 RESID 290 (A): CA 51.062 51.062 51.709 -0.647 RESID 290 (A): CB 22.636 22.636 22.601 0.035 RESID 290 (A): H 7.907 7.907 7.672 0.235 RESID 291 (D): N 118.737 118.737 119.243 -0.506 RESID 291 (D): HA 4.819 4.819 4.837 -0.018 RESID 291 (D): C 173.359 173.359 173.793 -0.434 RESID 291 (D): CA 53.586 53.586 53.575 0.011 RESID 291 (D): CB 45.457 45.457 44.993 0.464 RESID 291 (D): H 8.679 8.679 8.809 -0.130 RESID 292 (V): N 120.248 120.248 116.261 3.987 RESID 292 (V): HA 4.343 4.343 4.564 -0.221 RESID 292 (V): C 175.184 175.184 174.121 1.063 RESID 292 (V): CA 61.907 61.907 60.745 1.162 RESID 292 (V): CB 35.015 35.015 35.229 -0.214 RESID 292 (V): H 7.817 7.817 8.238 -0.421 RESID 293 (E): N 129.140 129.140 124.323 4.817 RESID 293 (E): HA 4.172 4.172 4.696 -0.524 RESID 293 (E): C 174.799 174.799 175.493 -0.694 RESID 293 (E): CA 57.115 57.115 55.648 1.467 RESID 293 (E): CB 29.614 29.614 31.256 -1.642 RESID 293 (E): H 8.873 8.873 8.789 0.084 RESID 294 (L): N 126.161 126.161 122.307 3.854 RESID 294 (L): HA 5.005 5.005 4.745 0.260 RESID 294 (L): C 177.922 177.922 175.533 2.389 RESID 294 (L): CA 52.857 52.857 53.147 -0.290 RESID 294 (L): CB 44.511 44.511 44.408 0.103 RESID 294 (L): H 8.577 8.577 8.341 0.236 RESID 295 (D): N 121.816 121.816 120.084 1.732 RESID 295 (D): HA 4.617 4.617 4.666 -0.049 RESID 295 (D): C 178.594 178.594 178.394 0.200 RESID 295 (D): CA 52.092 52.092 54.435 -2.343 RESID 295 (D): CB 40.970 40.970 43.208 -2.238 RESID 295 (D): H 8.946 8.946 8.199 0.747 RESID 296 (G): N 105.753 105.753 112.276 -6.523 RESID 296 (G): C 174.888 174.888 175.206 -0.318 RESID 296 (G): CA 46.632 46.632 46.083 0.549 RESID 296 (G): H 8.620 8.620 8.739 -0.119 RESID 297 (D): N 119.386 119.386 120.809 -1.423 RESID 297 (D): HA 4.892 4.892 4.652 0.240 RESID 297 (D): C 176.510 176.510 176.992 -0.482 RESID 297 (D): CA 53.998 53.998 54.167 -0.169 RESID 297 (D): CB 41.832 41.832 41.239 0.593 RESID 297 (D): H 8.382 8.382 8.348 0.034 RESID 298 (G): N 108.803 108.803 107.778 1.025 RESID 298 (G): C 173.448 173.448 174.346 -0.898 RESID 298 (G): CA 45.954 45.954 45.104 0.850 RESID 298 (G): H 8.296 8.296 7.891 0.405 RESID 299 (V): N 123.791 123.791 123.905 -0.114 RESID 299 (V): HA 4.010 4.010 3.984 0.026 RESID 299 (V): C 175.904 175.904 175.635 0.269 RESID 299 (V): CA 61.718 61.718 62.718 -1.000 RESID 299 (V): CB 32.150 32.150 31.740 0.410 RESID 299 (V): H 8.371 8.371 7.771 0.600 RESID 300 (S): N 119.975 119.975 123.266 -3.291 RESID 300 (S): HA 4.707 4.707 4.589 0.118 RESID 300 (S): C 177.741 177.741 173.954 3.787 RESID 300 (S): CA 58.471 58.471 58.564 -0.093 RESID 300 (S): CB 63.660 63.660 64.117 -0.457 RESID 300 (S): H 8.660 8.660 8.531 0.129 RESID 301 (T): N 117.522 117.522 110.183 7.339 RESID 301 (T): HA 4.457 4.457 4.587 -0.130 RESID 301 (T): C 176.867 176.867 174.055 2.812 RESID 301 (T): CA 62.090 62.090 61.221 0.869 RESID 301 (T): CB 70.195 70.195 72.165 -1.970 RESID 301 (T): H 8.780 8.780 8.015 0.765 RESID 302 (G): N 111.817 111.817 108.824 2.993 RESID 302 (G): C 172.472 172.472 174.508 -2.036 RESID 302 (G): CA 45.221 45.221 44.846 0.375 RESID 302 (G): H 9.374 9.374 8.648 0.726 RESID 303 (S): N 113.609 113.609 119.730 -6.121 RESID 303 (S): HA 5.783 5.783 4.464 1.319 RESID 303 (S): C 172.913 172.913 174.092 -1.179 RESID 303 (S): CA 56.175 56.175 58.860 -2.685 RESID 303 (S): CB 65.255 65.255 63.019 2.236 RESID 303 (S): H 7.446 7.446 7.650 -0.204 RESID 304 (G): N 110.511 110.511 113.729 -3.218 RESID 304 (G): C 172.114 172.114 172.131 -0.017 RESID 304 (G): CA 45.456 45.456 44.826 0.630 RESID 304 (G): H 9.372 9.372 8.609 0.763 RESID 305 (T): N 114.043 114.043 116.145 -2.102 RESID 305 (T): HA 5.370 5.370 5.228 0.142 RESID 305 (T): C 173.358 173.358 173.475 -0.117 RESID 305 (T): CA 60.382 60.382 61.767 -1.385 RESID 305 (T): CB 72.058 72.058 71.247 0.811 RESID 305 (T): H 8.749 8.749 8.782 -0.033 RESID 306 (V): N 121.878 121.878 122.712 -0.834 RESID 306 (V): HA 4.334 4.334 4.676 -0.342 RESID 306 (V): C 173.782 173.782 174.049 -0.267 RESID 306 (V): CA 60.893 60.893 60.655 0.238 RESID 306 (V): CB 34.654 34.654 33.090 1.564 RESID 306 (V): H 8.296 8.296 9.134 -0.838 RESID 307 (S): N 119.963 119.963 119.746 0.217 RESID 307 (S): HA 5.085 5.085 4.722 0.363 RESID 307 (S): C 173.704 173.704 174.028 -0.324 RESID 307 (S): CA 55.881 55.881 58.114 -2.233 RESID 307 (S): CB 64.821 64.821 64.158 0.663 RESID 307 (S): H 8.612 8.612 8.424 0.188 RESID 308 (F): N 122.794 122.794 124.801 -2.007 RESID 308 (F): HA 4.849 4.849 4.333 0.516 RESID 308 (F): C 175.685 175.685 176.041 -0.356 RESID 308 (F): CA 57.582 57.582 57.353 0.229 RESID 308 (F): CB 42.226 42.226 42.294 -0.068 RESID 308 (F): H 8.774 8.774 8.325 0.449 RESID 309 (Y): N 118.692 118.692 119.978 -1.286 RESID 309 (Y): HA 4.360 4.360 4.264 0.096 RESID 309 (Y): C 175.916 175.916 175.544 0.372 RESID 309 (Y): CA 61.346 61.346 60.134 1.212 RESID 309 (Y): CB 38.808 38.808 38.734 0.074 RESID 309 (Y): H 8.017 8.017 7.714 0.303 RESID 310 (D): N 119.062 119.062 115.160 3.902 RESID 310 (D): HA 5.041 5.041 4.962 0.079 RESID 310 (D): C 176.836 176.836 176.169 0.667 RESID 310 (D): CA 52.683 52.683 53.653 -0.970 RESID 310 (D): CB 44.104 44.104 42.952 1.153 RESID 310 (D): H 8.624 8.624 7.962 0.662 RESID 311 (I): N 127.591 127.591 122.729 4.862 RESID 311 (I): HA 4.000 4.000 3.824 0.176 RESID 311 (I): C 176.573 176.573 177.158 -0.585 RESID 311 (I): CA 62.739 62.739 65.053 -2.314 RESID 311 (I): CB 38.342 38.342 37.919 0.423 RESID 311 (I): H 8.715 8.715 8.544 0.171 RESID 312 (K): N 122.127 122.127 119.092 3.035 RESID 312 (K): HA 4.099 4.099 4.016 0.083 RESID 312 (K): C 179.385 179.385 178.170 1.215 RESID 312 (K): CA 59.436 59.436 59.033 0.403 RESID 312 (K): CB 31.522 31.522 31.445 0.077 RESID 312 (K): H 8.771 8.771 8.362 0.409 RESID 313 (D): N 120.462 120.462 119.010 1.452 RESID 313 (D): HA 4.318 4.318 4.865 -0.547 RESID 313 (D): C 176.665 176.665 177.854 -1.189 RESID 313 (D): CA 56.269 56.269 55.381 0.888 RESID 313 (D): CB 40.393 40.393 42.113 -1.720 RESID 313 (D): H 7.497 7.497 7.763 -0.266 RESID 314 (L): N 120.966 120.966 122.575 -1.609 RESID 314 (L): HA 3.323 3.323 2.785 0.538 RESID 314 (L): C 178.254 178.254 177.891 0.363 RESID 314 (L): CA 58.940 58.940 58.295 0.645 RESID 314 (L): CB 40.961 40.961 41.705 -0.744 RESID 314 (L): H 6.796 6.796 7.926 -1.130 RESID 315 (H): N 116.437 116.437 115.674 0.763 RESID 315 (H): HA 4.218 4.218 4.218 -0.000 RESID 315 (H): C 178.165 178.165 178.043 0.122 RESID 315 (H): CA 59.444 59.444 59.750 -0.306 RESID 315 (H): CB 29.267 29.267 29.690 -0.423 RESID 315 (H): H 7.763 7.763 7.898 -0.135 RESID 316 (R): N 119.648 119.648 119.428 0.220 RESID 316 (R): HA 4.077 4.077 4.058 0.019 RESID 316 (R): C 178.106 178.106 178.295 -0.189 RESID 316 (R): CA 59.167 59.167 59.593 -0.426 RESID 316 (R): CB 30.209 30.209 30.198 0.011 RESID 316 (R): H 7.535 7.535 7.952 -0.417 RESID 317 (A): N 122.271 122.271 123.040 -0.769 RESID 317 (A): HA 4.664 4.664 4.035 0.629 RESID 317 (A): C 179.631 179.631 179.430 0.201 RESID 317 (A): CA 55.333 55.333 55.297 0.036 RESID 317 (A): CB 19.326 19.326 18.888 0.438 RESID 317 (A): H 8.093 8.093 8.608 -0.515 RESID 318 (I): N 117.899 117.899 117.812 0.087 RESID 318 (I): HA 3.546 3.546 3.792 -0.246 RESID 318 (I): C 177.860 177.860 178.119 -0.259 RESID 318 (I): CA 65.722 65.722 64.823 0.899 RESID 318 (I): CB 38.656 38.656 37.357 1.299 RESID 318 (I): H 7.856 7.856 8.605 -0.749 RESID 319 (E): N 117.559 117.559 116.984 0.575 RESID 319 (E): HA 3.981 3.981 4.159 -0.178 RESID 319 (E): C 178.569 178.569 177.346 1.223 RESID 319 (E): CA 59.117 59.117 57.948 1.169 RESID 319 (E): CB 29.743 29.743 29.698 0.045 RESID 319 (E): H 7.751 7.751 7.717 0.034 RESID 320 (K): N 115.932 115.932 118.764 -2.832 RESID 320 (K): HA 3.954 3.954 3.961 -0.007 RESID 320 (K): C 178.029 178.029 178.067 -0.038 RESID 320 (K): CA 58.287 58.287 58.324 -0.037 RESID 320 (K): CB 33.204 33.204 32.547 0.657 RESID 320 (K): H 8.138 8.138 7.435 0.703 RESID 321 (Y): N 111.650 111.650 112.890 -1.240 RESID 321 (Y): HA 4.641 4.641 4.586 0.055 RESID 321 (Y): C 176.952 176.952 175.086 1.866 RESID 321 (Y): CA 60.163 60.163 57.644 2.519 RESID 321 (Y): CB 39.407 39.407 39.050 0.358 RESID 321 (Y): H 8.026 8.026 7.765 0.261 RESID 322 (N): N 118.891 118.891 119.457 -0.566 RESID 322 (N): HA 4.715 4.715 4.739 -0.024 RESID 322 (N): C 176.755 176.755 176.502 0.253 RESID 322 (N): CA 56.550 56.550 54.772 1.778 RESID 322 (N): CB 38.690 38.690 37.961 0.729 RESID 322 (N): H 8.280 8.280 7.706 0.574 RESID 323 (G): N 117.951 117.951 114.503 3.448 RESID 323 (G): C 173.038 173.038 173.221 -0.183 RESID 323 (G): CA 45.729 45.729 45.235 0.494 RESID 323 (G): H 8.985 8.985 9.075 -0.090 RESID 324 (Y): N 124.372 124.372 121.692 2.680 RESID 324 (Y): HA 4.426 4.426 4.800 -0.374 RESID 324 (Y): C 174.379 174.379 174.001 0.378 RESID 324 (Y): CA 58.062 58.062 56.204 1.858 RESID 324 (Y): CB 41.386 41.386 40.971 0.415 RESID 324 (Y): H 7.914 7.914 7.733 0.181 RESID 325 (S): N 120.876 120.876 120.825 0.051 RESID 325 (S): HA 5.384 5.384 4.965 0.419 RESID 325 (S): C 173.776 173.776 173.018 0.758 RESID 325 (S): CA 56.680 56.680 57.484 -0.804 RESID 325 (S): CB 64.167 64.167 63.800 0.367 RESID 325 (S): H 7.632 7.632 8.066 -0.434 RESID 326 (I): N 124.535 124.535 126.423 -1.888 RESID 326 (I): HA 4.321 4.321 4.115 0.206 RESID 326 (I): C 174.606 174.606 174.954 -0.348 RESID 326 (I): CA 59.740 59.740 60.789 -1.049 RESID 326 (I): CB 40.124 40.124 38.994 1.130 RESID 326 (I): H 8.808 8.808 8.189 0.619 RESID 327 (E): N 124.750 124.750 120.214 4.536 RESID 327 (E): HA 3.776 3.776 3.983 -0.207 RESID 327 (E): C 175.857 175.857 175.860 -0.003 RESID 327 (E): CA 57.053 57.053 57.360 -0.307 RESID 327 (E): CB 27.724 27.724 28.700 -0.976 RESID 327 (E): H 9.208 9.208 8.926 0.282 RESID 328 (G): N 104.063 104.063 105.675 -1.612 RESID 328 (G): C 173.704 173.704 172.551 1.153 RESID 328 (G): CA 45.264 45.264 45.182 0.082 RESID 328 (G): H 8.218 8.218 7.900 0.318 RESID 329 (N): N 122.740 122.740 118.140 4.600 RESID 329 (N): HA 4.741 4.741 4.762 -0.021 RESID 329 (N): C 173.952 173.952 175.757 -1.805 RESID 329 (N): CA 51.900 51.900 51.940 -0.040 RESID 329 (N): CB 38.606 38.606 39.108 -0.502 RESID 329 (N): H 8.177 8.177 8.135 0.042 RESID 330 (V): N 122.449 122.449 114.715 7.734 RESID 330 (V): HA 4.182 4.182 3.972 0.210 RESID 330 (V): C 176.850 176.850 175.338 1.512 RESID 330 (V): CA 62.411 62.411 63.408 -0.997 RESID 330 (V): CB 31.616 31.616 31.872 -0.256 RESID 330 (V): H 8.486 8.486 8.149 0.337 RESID 331 (L): N 128.505 128.505 123.252 5.253 RESID 331 (L): HA 4.595 4.595 4.801 -0.206 RESID 331 (L): C 176.869 176.869 176.173 0.696 RESID 331 (L): CA 55.864 55.864 53.891 1.973 RESID 331 (L): CB 42.605 42.605 43.349 -0.744 RESID 331 (L): H 9.306 9.306 8.565 0.741 RESID 332 (D): N 123.937 123.937 122.193 1.744 RESID 332 (D): HA 5.207 5.207 5.003 0.204 RESID 332 (D): C 175.510 175.510 175.839 -0.329 RESID 332 (D): CA 52.698 52.698 52.865 -0.167 RESID 332 (D): CB 43.615 43.615 43.498 0.117 RESID 332 (D): H 8.046 8.046 8.645 -0.599 RESID 333 (V): N 125.781 125.781 120.613 5.168 RESID 333 (V): HA 5.108 5.108 4.557 0.551 RESID 333 (V): C 173.920 173.920 174.658 -0.738 RESID 333 (V): CA 61.360 61.360 61.195 0.165 RESID 333 (V): CB 34.667 34.667 35.265 -0.598 RESID 333 (V): H 8.849 8.849 8.396 0.453 RESID 334 (K): N 123.704 123.704 127.642 -3.938 RESID 334 (K): HA 4.779 4.779 4.711 0.068 RESID 334 (K): C 175.297 175.297 174.641 0.656 RESID 334 (K): CA 54.057 54.057 54.946 -0.888 RESID 334 (K): CB 37.317 37.317 35.704 1.613 RESID 334 (K): H 8.488 8.488 8.957 -0.469 RESID 335 (S): N 115.337 115.337 117.613 -2.276 RESID 335 (S): HA 4.561 4.561 4.914 -0.353 RESID 335 (S): C 175.109 175.109 174.339 0.770 RESID 335 (S): CA 58.691 58.691 56.592 2.099 RESID 335 (S): CB 63.513 63.513 66.207 -2.694 RESID 335 (S): H 8.855 8.855 8.249 0.606 RESID 336 (K): N 126.504 126.504 120.330 6.174 RESID 336 (K): HA 4.183 4.183 4.270 -0.087 RESID 336 (K): C 176.453 176.453 176.872 -0.419 RESID 336 (K): CA 57.761 57.761 56.971 0.790 RESID 336 (K): CB 33.776 33.776 32.552 1.224 RESID 336 (K): H 8.593 8.593 8.831 -0.238 RESID 337 (E): N 121.885 121.885 120.196 1.689 RESID 337 (E): HA 4.398 4.398 4.295 0.103 RESID 337 (E): C 176.505 176.505 175.483 1.022 RESID 337 (E): CA 56.377 56.377 57.751 -1.374 RESID 337 (E): CB 30.428 30.428 30.200 0.228 RESID 337 (E): H 8.559 8.559 8.177 0.382 RESID 338 (S): N 117.544 117.544 115.977 1.567 RESID 338 (S): HA 4.468 4.468 4.797 -0.329 RESID 338 (S): C 174.613 174.613 172.831 1.782 RESID 338 (S): CA 58.407 58.407 57.606 0.801 RESID 338 (S): CB 63.833 63.833 63.926 -0.093 RESID 338 (S): H 8.395 8.395 8.015 0.380 RESID 339 (V): N 121.396 121.396 123.591 -2.195 RESID 339 (V): HA 4.096 4.096 4.350 -0.254 RESID 339 (V): C 175.875 175.875 174.647 1.228 RESID 339 (V): CA 62.414 62.414 62.272 0.143 RESID 339 (V): CB 32.530 32.530 33.977 -1.447 RESID 339 (V): H 8.101 8.101 8.868 -0.767 RESID 340 (H): N 122.057 122.057 124.726 -2.669 RESID 340 (H): HA 4.697 4.697 4.614 0.083 RESID 340 (H): CA 55.454 55.454 56.815 -1.361 RESID 340 (H): CB 29.823 29.823 30.476 -0.653 RESID 340 (H): H 8.418 8.418 8.590 -0.172 RESID 341 (N): HA 4.690 4.690 4.729 -0.039 RESID 341 (N): CA 53.004 53.004 52.738 0.266 RESID 341 (N): CB 38.889 38.889 40.459 -1.570 RESID 341 (N): H 8.230 8.230 8.351 -0.121 RESID 342 (H): N 114.997 114.997 117.445 -2.448 RESID 342 (H): HA 4.689 4.689 5.127 -0.438 RESID 342 (H): C 174.685 174.685 173.278 1.407 RESID 342 (H): CA 56.000 56.000 55.203 0.797 RESID 342 (H): CB 29.497 29.497 32.629 -3.131 RESID 342 (H): H 7.931 7.931 8.382 -0.451 RESID 343 (S): N 117.719 117.719 115.503 2.216 RESID 343 (S): HA 4.713 4.713 4.584 0.129 RESID 343 (S): C 174.201 174.201 173.331 0.870 RESID 343 (S): CA 58.170 58.170 58.447 -0.277 RESID 343 (S): CB 64.034 64.034 65.144 -1.109 RESID 343 (S): H 8.453 8.453 8.307 0.146 RESID 344 (D): N 122.534 122.534 123.556 -1.022 RESID 344 (D): HA 4.620 4.620 4.764 -0.144 RESID 344 (D): C 176.646 176.646 176.877 -0.231 RESID 344 (D): CA 54.865 54.865 53.677 1.188 RESID 344 (D): CB 41.186 41.186 41.228 -0.042 RESID 344 (D): H 8.493 8.493 8.863 -0.370 RESID 345 (G): N 108.984 108.984 107.891 1.093 RESID 345 (G): C 174.009 174.009 175.490 -1.481 RESID 345 (G): CA 45.311 45.311 45.369 -0.058 RESID 345 (G): H 8.333 8.333 7.847 0.486 RESID 346 (D): N 120.258 120.258 119.781 0.477 RESID 346 (D): HA 4.625 4.625 4.495 0.130 RESID 346 (D): C 176.036 176.036 176.094 -0.058 RESID 346 (D): CA 54.404 54.404 54.624 -0.220 RESID 346 (D): CB 41.245 41.245 40.929 0.316 RESID 346 (D): H 8.184 8.184 7.938 0.246 RESID 347 (D): N 120.309 120.309 122.292 -1.983 RESID 347 (D): HA 4.620 4.620 4.614 0.006 RESID 347 (D): C 176.037 176.037 175.544 0.493 RESID 347 (D): CA 54.339 54.339 54.371 -0.032 RESID 347 (D): CB 40.920 40.920 39.658 1.262 RESID 347 (D): H 8.366 8.366 7.776 0.590 RESID 348 (V): N 119.000 119.000 117.922 1.078 RESID 348 (V): HA 4.131 4.131 4.445 -0.314 RESID 348 (V): C 175.657 175.657 174.808 0.849 RESID 348 (V): CA 62.011 62.011 61.325 0.686 RESID 348 (V): CB 32.924 32.924 34.901 -1.977 RESID 348 (V): H 7.953 7.953 7.677 0.276 RESID 349 (D): N 123.953 123.953 124.256 -0.303 RESID 349 (D): HA 4.627 4.627 4.842 -0.215 RESID 349 (D): C 175.592 175.592 174.543 1.049 RESID 349 (D): CA 54.263 54.263 54.072 0.191 RESID 349 (D): CB 41.188 41.188 42.399 -1.211 RESID 349 (D): H 8.389 8.389 8.629 -0.240 RESID 350 (I): N 122.861 122.861 123.855 -0.994 RESID 350 (I): HA 4.444 4.444 4.628 -0.184 RESID 350 (I): CA 58.382 58.382 58.818 -0.436 RESID 350 (I): CB 38.699 38.699 39.874 -1.175 RESID 350 (I): H 8.039 8.039 8.007 0.032 RESID 351 (P): HA 4.410 4.410 4.991 -0.581 RESID 351 (P): C 176.898 176.898 175.148 1.750 RESID 351 (P): CA 63.021 63.021 62.431 0.591 RESID 351 (P): CB 32.127 32.127 33.350 -1.223 RESID 352 (M): N 121.346 121.346 119.062 2.284 RESID 352 (M): HA 4.477 4.477 4.852 -0.375 RESID 352 (M): C 176.030 176.030 175.175 0.855 RESID 352 (M): CA 55.216 55.216 55.389 -0.173 RESID 352 (M): CB 33.310 33.310 35.925 -2.615 RESID 352 (M): H 8.498 8.498 8.434 0.064 RESID 353 (D): N 121.843 121.843 121.688 0.155 RESID 353 (D): HA 4.620 4.620 4.952 -0.332 RESID 353 (D): C 175.777 175.777 174.936 0.841 RESID 353 (D): CA 54.312 54.312 53.762 0.550 RESID 353 (D): CB 41.331 41.331 43.971 -2.640 RESID 353 (D): H 8.370 8.370 8.742 -0.372 RESID 354 (D): N 121.165 121.165 120.005 1.160 RESID 354 (D): HA 4.629 4.629 4.695 -0.066 RESID 354 (D): C 176.066 176.066 175.944 0.122 RESID 354 (D): CA 53.996 53.996 54.124 -0.128 RESID 354 (D): CB 41.084 41.084 41.923 -0.839 RESID 354 (D): H 8.337 8.337 8.637 -0.300 RESID 355 (S): N 117.366 117.366 117.636 -0.270 RESID 355 (S): HA 4.696 4.696 4.831 -0.135 RESID 355 (S): CA 56.639 56.639 57.272 -0.633 RESID 355 (S): CB 63.179 63.179 63.947 -0.768 RESID 355 (S): H 8.238 8.238 8.020 0.218 RESID 356 (P): HA 4.484 4.484 4.800 -0.316 RESID 356 (P): C 176.944 176.944 175.409 1.535 RESID 356 (P): CA 63.156 63.156 62.742 0.414 RESID 356 (P): CB 32.041 32.041 32.943 -0.902 RESID 357 (V): N 120.070 120.070 120.745 -0.675 RESID 357 (V): HA 4.129 4.129 4.471 -0.342 RESID 357 (V): C 175.274 175.274 174.060 1.214 RESID 357 (V): CA 62.292 62.292 61.949 0.343 RESID 357 (V): CB 32.704 32.704 34.441 -1.737 RESID 357 (V): H 8.255 8.255 8.556 -0.301 N HA C CA CB H RESID 262 (E): 0.083 0.447 1.905 -0.672 -0.964 0.430 RESID 263 (V): -6.569 0.300 0.168 -2.305 -2.273 0.855 RESID 264 (I): -2.382 -0.116 0.217 -1.100 -1.372 -0.166 RESID 265 (V): 7.221 0.100 -0.886 -0.131 0.029 -0.321 RESID 266 (K): -4.331 0.590 1.013 -1.603 4.009 1.066 RESID 267 (N): -3.652 -0.307 1.937 -0.060 -1.949 -0.172 RESID 268 (L): -5.002 -0.165 ----- -1.442 0.907 0.875 RESID 269 (P): ----- -0.123 0.540 0.290 -1.134 ----- RESID 270 (A): 5.246 0.002 -2.464 0.299 -0.122 0.418 RESID 271 (S): -3.961 -0.067 0.472 -1.664 -0.486 -0.173 RESID 272 (V): 1.129 -0.299 0.119 2.418 -1.461 -0.210 RESID 273 (N): 0.226 0.154 -0.195 -1.520 -1.455 -1.173 RESID 274 (W): -5.839 -0.275 -0.286 0.961 -1.804 -0.173 RESID 275 (Q): 4.239 0.173 -0.414 1.299 -0.805 -1.376 RESID 276 (A): 0.025 0.067 0.642 0.206 0.292 0.274 RESID 277 (L): -1.277 0.014 -0.745 -0.606 -0.086 0.247 RESID 278 (K): -0.272 -0.200 -0.766 0.614 0.117 0.394 RESID 279 (D): -0.725 0.032 0.407 0.717 -0.186 0.312 RESID 280 (I): 1.651 0.288 2.872 1.498 1.238 0.679 RESID 281 (F): 3.805 -0.451 0.000 3.711 -1.918 0.338 RESID 282 (K): -1.648 0.498 ----- -0.334 -0.393 -0.027 RESID 283 (E): ----- 0.109 0.094 -0.173 1.033 ----- RESID 284 (C): 0.752 -0.063 -3.621 0.510 0.059 0.668 RESID 285 (G): -4.670 ----- -1.788 -0.741 ----- -0.915 RESID 286 (N): -1.902 -0.253 2.742 1.622 -3.006 0.536 RESID 287 (V): 9.846 -0.948 0.083 1.080 -0.810 0.063 RESID 288 (A): 0.162 -0.413 0.853 1.208 -1.029 0.438 RESID 289 (H): -2.277 -0.301 -1.383 -0.631 -0.659 -0.887 RESID 290 (A): -0.309 0.329 -0.801 -0.647 0.035 0.235 RESID 291 (D): -0.506 -0.018 -0.434 0.011 0.464 -0.130 RESID 292 (V): 3.987 -0.221 1.063 1.162 -0.214 -0.421 RESID 293 (E): 4.817 -0.524 -0.694 1.467 -1.642 0.084 RESID 294 (L): 3.854 0.260 2.389 -0.290 0.103 0.236 RESID 295 (D): 1.732 -0.049 0.200 -2.343 -2.238 0.747 RESID 296 (G): -6.523 ----- -0.318 0.549 ----- -0.119 RESID 297 (D): -1.423 0.240 -0.482 -0.169 0.593 0.034 RESID 298 (G): 1.025 ----- -0.898 0.850 ----- 0.405 RESID 299 (V): -0.114 0.026 0.269 -1.000 0.410 0.600 RESID 300 (S): -3.291 0.118 3.787 -0.093 -0.457 0.129 RESID 301 (T): 7.339 -0.130 2.812 0.869 -1.970 0.765 RESID 302 (G): 2.993 ----- -2.036 0.375 ----- 0.726 RESID 303 (S): -6.121 1.319 -1.179 -2.685 2.236 -0.204 RESID 304 (G): -3.218 ----- -0.017 0.630 ----- 0.763 RESID 305 (T): -2.102 0.142 -0.117 -1.385 0.811 -0.033 RESID 306 (V): -0.834 -0.342 -0.267 0.238 1.564 -0.838 RESID 307 (S): 0.217 0.363 -0.324 -2.233 0.663 0.188 RESID 308 (F): -2.007 0.516 -0.356 0.229 -0.068 0.449 RESID 309 (Y): -1.286 0.096 0.372 1.212 0.074 0.303 RESID 310 (D): 3.902 0.079 0.667 -0.970 1.153 0.662 RESID 311 (I): 4.862 0.176 -0.585 -2.314 0.423 0.171 RESID 312 (K): 3.035 0.083 1.215 0.403 0.077 0.409 RESID 313 (D): 1.452 -0.547 -1.189 0.888 -1.720 -0.266 RESID 314 (L): -1.609 0.538 0.363 0.645 -0.744 -1.130 RESID 315 (H): 0.763 -0.000 0.122 -0.306 -0.423 -0.135 RESID 316 (R): 0.220 0.019 -0.189 -0.426 0.011 -0.417 RESID 317 (A): -0.769 0.629 0.201 0.036 0.438 -0.515 RESID 318 (I): 0.087 -0.246 -0.259 0.899 1.299 -0.749 RESID 319 (E): 0.575 -0.178 1.223 1.169 0.045 0.034 RESID 320 (K): -2.832 -0.007 -0.038 -0.037 0.657 0.703 RESID 321 (Y): -1.240 0.055 1.866 2.519 0.358 0.261 RESID 322 (N): -0.566 -0.024 0.253 1.778 0.729 0.574 RESID 323 (G): 3.448 ----- -0.183 0.494 ----- -0.090 RESID 324 (Y): 2.680 -0.374 0.378 1.858 0.415 0.181 RESID 325 (S): 0.051 0.419 0.758 -0.804 0.367 -0.434 RESID 326 (I): -1.888 0.206 -0.348 -1.049 1.130 0.619 RESID 327 (E): 4.536 -0.207 -0.003 -0.307 -0.976 0.282 RESID 328 (G): -1.612 ----- 1.153 0.082 ----- 0.318 RESID 329 (N): 4.600 -0.021 -1.805 -0.040 -0.502 0.042 RESID 330 (V): 7.734 0.210 1.512 -0.997 -0.256 0.337 RESID 331 (L): 5.253 -0.206 0.696 1.973 -0.744 0.741 RESID 332 (D): 1.744 0.204 -0.329 -0.167 0.117 -0.599 RESID 333 (V): 5.168 0.551 -0.738 0.165 -0.598 0.453 RESID 334 (K): -3.938 0.068 0.656 -0.888 1.613 -0.469 RESID 335 (S): -2.276 -0.353 0.770 2.099 -2.694 0.606 RESID 336 (K): 6.174 -0.087 -0.419 0.790 1.224 -0.238 RESID 337 (E): 1.689 0.103 1.022 -1.374 0.228 0.382 RESID 338 (S): 1.567 -0.329 1.782 0.801 -0.093 0.380 RESID 339 (V): -2.195 -0.254 1.228 0.143 -1.447 -0.767 RESID 340 (H): -2.669 0.083 ----- -1.361 -0.653 -0.172 RESID 341 (N): ----- -0.039 ----- 0.266 -1.570 -0.121 RESID 342 (H): -2.448 -0.438 1.407 0.797 -3.131 -0.451 RESID 343 (S): 2.216 0.129 0.870 -0.277 -1.109 0.146 RESID 344 (D): -1.022 -0.144 -0.231 1.188 -0.042 -0.370 RESID 345 (G): 1.093 ----- -1.481 -0.058 ----- 0.486 RESID 346 (D): 0.477 0.130 -0.058 -0.220 0.316 0.246 RESID 347 (D): -1.983 0.006 0.493 -0.032 1.262 0.590 RESID 348 (V): 1.078 -0.314 0.849 0.686 -1.977 0.276 RESID 349 (D): -0.303 -0.215 1.049 0.191 -1.211 -0.240 RESID 350 (I): -0.994 -0.184 ----- -0.436 -1.175 0.032 RESID 351 (P): ----- -0.581 1.750 0.591 -1.223 ----- RESID 352 (M): 2.284 -0.375 0.855 -0.173 -2.615 0.064 RESID 353 (D): 0.155 -0.332 0.841 0.550 -2.640 -0.372 RESID 354 (D): 1.160 -0.066 0.122 -0.128 -0.839 -0.300 RESID 355 (S): -0.270 -0.135 ----- -0.633 -0.768 0.218 RESID 356 (P): ----- -0.316 1.535 0.414 -0.902 ----- RESID 357 (V): -0.675 -0.342 1.214 0.343 -1.737 -0.301 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 91 Average Difference: -0.295 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 104 Average Difference: -0.020 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 91 Average Difference: -0.252 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 97 Average Difference: -0.091 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 89 Average Difference: 0.357 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 92 Average Difference: -0.076 +/- 0.499 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 261 (S): C 173.268 173.268 173.957 -0.689 RESID 261 (S): CA 58.056 58.056 59.753 -1.697 RESID 261 (S): CB 64.198 64.198 63.082 1.116 RESID 262 (E): N 122.466 122.466 118.049 4.417 RESID 262 (E): HA 5.306 5.306 3.936 1.370 RESID 262 (E): C 176.146 176.146 175.243 0.903 RESID 262 (E): CA 55.340 55.340 57.534 -2.194 RESID 262 (E): CB 33.413 33.413 29.951 3.462 RESID 262 (E): H 8.517 8.517 7.916 0.601 RESID 263 (V): N 116.297 116.297 111.931 4.366 RESID 263 (V): HA 4.961 4.961 4.957 0.004 RESID 263 (V): C 174.278 174.278 174.246 0.032 RESID 263 (V): CA 59.126 59.126 60.250 -1.124 RESID 263 (V): CB 33.779 33.779 35.581 -1.802 RESID 263 (V): H 9.133 9.133 8.768 0.365 RESID 264 (I): N 121.990 121.990 122.533 -0.543 RESID 264 (I): HA 4.815 4.815 4.832 -0.017 RESID 264 (I): C 174.622 174.622 175.059 -0.437 RESID 264 (I): CA 58.793 58.793 59.750 -0.957 RESID 264 (I): CB 40.049 40.049 40.915 -0.866 RESID 264 (I): H 9.118 9.118 8.865 0.253 RESID 265 (V): N 128.300 128.300 120.647 7.653 RESID 265 (V): HA 5.080 5.080 4.737 0.343 RESID 265 (V): C 173.923 173.923 175.013 -1.090 RESID 265 (V): CA 60.044 60.044 60.833 -0.789 RESID 265 (V): CB 33.882 33.882 34.066 -0.184 RESID 265 (V): H 8.946 8.946 9.192 -0.246 RESID 266 (K): N 124.310 124.310 127.104 -2.794 RESID 266 (K): HA 5.244 5.244 4.666 0.578 RESID 266 (K): C 175.941 175.941 174.750 1.191 RESID 266 (K): CA 54.595 54.595 56.228 -1.633 RESID 266 (K): CB 36.287 36.287 32.831 3.456 RESID 266 (K): H 9.313 9.313 9.072 0.241 RESID 267 (N): N 114.896 114.896 116.917 -2.021 RESID 267 (N): HA 4.374 4.374 4.684 -0.310 RESID 267 (N): C 176.057 176.057 173.598 2.459 RESID 267 (N): CA 53.649 53.649 53.393 0.256 RESID 267 (N): CB 37.770 37.770 39.451 -1.681 RESID 267 (N): H 8.292 8.292 8.140 0.152 RESID 268 (L): N 118.978 118.978 122.758 -3.780 RESID 268 (L): HA 4.108 4.108 4.382 -0.274 RESID 268 (L): CA 53.461 53.461 54.232 -0.771 RESID 268 (L): CB 42.731 42.731 41.435 1.296 RESID 268 (L): H 9.053 9.053 8.022 1.031 RESID 269 (P): HA 4.446 4.446 4.515 -0.069 RESID 269 (P): C 178.123 178.123 177.644 0.479 RESID 269 (P): CA 62.348 62.348 62.303 0.045 RESID 269 (P): CB 31.766 31.766 32.470 -0.704 RESID 270 (A): N 126.727 126.727 120.734 5.993 RESID 270 (A): HA 3.971 3.971 4.077 -0.106 RESID 270 (A): C 177.118 177.118 179.554 -2.436 RESID 270 (A): CA 54.690 54.690 54.349 0.341 RESID 270 (A): CB 18.042 18.042 18.025 0.017 RESID 270 (A): H 8.991 8.991 8.667 0.324 RESID 271 (S): N 108.301 108.301 112.321 -4.020 RESID 271 (S): HA 4.171 4.171 4.243 -0.072 RESID 271 (S): C 175.441 175.441 174.381 1.060 RESID 271 (S): CA 58.570 58.570 59.494 -0.924 RESID 271 (S): CB 62.829 62.829 63.188 -0.359 RESID 271 (S): H 7.685 7.685 8.067 -0.382 RESID 272 (V): N 123.305 123.305 120.569 2.736 RESID 272 (V): HA 3.777 3.777 4.139 -0.362 RESID 272 (V): C 174.279 174.279 174.195 0.084 RESID 272 (V): CA 63.763 63.763 61.373 2.389 RESID 272 (V): CB 31.343 31.343 33.913 -2.570 RESID 272 (V): H 7.331 7.331 7.211 0.120 RESID 273 (N): N 126.197 126.197 124.928 1.269 RESID 273 (N): HA 4.975 4.975 4.987 -0.012 RESID 273 (N): C 176.019 176.019 175.635 0.384 RESID 273 (N): CA 50.787 50.787 52.370 -1.583 RESID 273 (N): CB 39.270 39.270 41.234 -1.964 RESID 273 (N): H 7.378 7.378 8.136 -0.758 RESID 274 (W): N 118.287 118.287 122.528 -4.241 RESID 274 (W): HA 3.981 3.981 4.149 -0.168 RESID 274 (W): C 176.644 176.644 176.444 0.200 RESID 274 (W): CA 61.017 61.017 61.437 -0.420 RESID 274 (W): CB 27.390 27.390 29.415 -2.025 RESID 274 (W): H 8.812 8.812 8.845 -0.033 RESID 275 (Q): N 122.205 122.205 116.864 5.341 RESID 275 (Q): HA 3.179 3.179 3.065 0.114 RESID 275 (Q): C 177.836 177.836 178.190 -0.354 RESID 275 (Q): CA 59.238 59.238 58.159 1.079 RESID 275 (Q): CB 27.180 27.180 27.138 0.042 RESID 275 (Q): H 6.826 6.826 8.170 -1.344 RESID 276 (A): N 122.157 122.157 122.422 -0.265 RESID 276 (A): HA 4.154 4.154 4.031 0.123 RESID 276 (A): C 179.907 179.907 179.470 0.437 RESID 276 (A): CA 54.336 54.336 54.426 -0.090 RESID 276 (A): CB 18.551 18.551 18.188 0.363 RESID 276 (A): H 7.716 7.716 7.491 0.225 RESID 277 (L): N 119.644 119.644 119.629 0.015 RESID 277 (L): HA 3.930 3.930 3.913 0.017 RESID 277 (L): C 178.144 178.144 178.390 -0.246 RESID 277 (L): CA 57.713 57.713 57.654 0.059 RESID 277 (L): CB 41.636 41.636 41.946 -0.310 RESID 277 (L): H 8.380 8.380 8.171 0.209 RESID 278 (K): N 118.856 118.856 118.583 0.273 RESID 278 (K): HA 3.649 3.649 3.911 -0.262 RESID 278 (K): C 177.396 177.396 178.447 -1.051 RESID 278 (K): CA 60.681 60.681 59.753 0.928 RESID 278 (K): CB 32.020 32.020 31.925 0.095 RESID 278 (K): H 8.093 8.093 7.799 0.294 RESID 279 (D): N 117.543 117.543 118.619 -1.076 RESID 279 (D): HA 4.394 4.394 4.399 -0.005 RESID 279 (D): C 178.768 178.768 178.558 0.210 RESID 279 (D): CA 57.440 57.440 56.761 0.679 RESID 279 (D): CB 40.328 40.328 40.375 -0.047 RESID 279 (D): H 7.878 7.878 7.447 0.431 RESID 280 (I): N 119.942 119.942 118.618 1.324 RESID 280 (I): HA 3.713 3.713 3.529 0.184 RESID 280 (I): C 178.626 178.626 176.654 1.972 RESID 280 (I): CA 64.997 64.997 64.140 0.857 RESID 280 (I): CB 38.933 38.933 37.620 1.313 RESID 280 (I): H 8.019 8.019 7.351 0.668 RESID 281 (F): N 117.034 117.034 114.215 2.819 RESID 281 (F): HA 4.046 4.046 4.757 -0.711 RESID 281 (F): C 177.395 177.395 177.487 -0.092 RESID 281 (F): CA 61.843 61.843 58.451 3.392 RESID 281 (F): CB 39.057 39.057 40.413 -1.357 RESID 281 (F): H 7.797 7.797 7.825 -0.028 RESID 282 (K): N 120.974 120.974 122.672 -1.698 RESID 282 (K): HA 5.024 5.024 4.585 0.439 RESID 282 (K): CA 57.912 57.912 58.055 -0.143 RESID 282 (K): CB 31.334 31.334 31.663 -0.329 RESID 282 (K): H 8.570 8.570 8.660 -0.090 RESID 283 (E): HA 4.251 4.251 4.169 0.082 RESID 283 (E): C 177.719 177.719 177.887 -0.168 RESID 283 (E): CA 58.107 58.107 58.608 -0.500 RESID 283 (E): CB 29.676 29.676 28.949 0.727 RESID 284 (C): N 115.390 115.390 117.367 -1.977 RESID 284 (C): HA 4.380 4.380 4.324 0.056 RESID 284 (C): C 172.561 172.561 176.154 -3.593 RESID 284 (C): CA 59.478 59.478 60.339 -0.861 RESID 284 (C): CB 28.969 28.969 27.655 1.313 RESID 284 (C): H 8.256 8.256 7.807 0.449 RESID 285 (G): N 104.599 104.599 109.454 -4.855 RESID 285 (G): C 171.719 171.719 173.367 -1.648 RESID 285 (G): CA 44.256 44.256 45.337 -1.081 RESID 285 (G): H 7.442 7.442 8.341 -0.899 RESID 286 (N): N 115.645 115.645 117.114 -1.469 RESID 286 (N): HA 4.846 4.846 5.019 -0.173 RESID 286 (N): C 175.699 175.699 172.883 2.816 RESID 286 (N): CA 53.958 53.958 52.134 1.824 RESID 286 (N): CB 38.340 38.340 40.645 -2.305 RESID 286 (N): H 8.269 8.269 8.015 0.254 RESID 287 (V): N 127.952 127.952 116.652 11.300 RESID 287 (V): HA 3.695 3.695 4.607 -0.912 RESID 287 (V): C 175.170 175.170 175.065 0.105 RESID 287 (V): CA 62.414 62.414 61.396 1.018 RESID 287 (V): CB 33.631 33.631 34.487 -0.856 RESID 287 (V): H 8.543 8.543 8.422 0.121 RESID 288 (A): N 131.483 131.483 130.791 0.692 RESID 288 (A): HA 3.997 3.997 4.398 -0.401 RESID 288 (A): C 177.456 177.456 176.308 1.148 RESID 288 (A): CA 53.564 53.564 52.238 1.326 RESID 288 (A): CB 18.061 18.061 19.184 -1.123 RESID 288 (A): H 8.655 8.655 8.062 0.593 RESID 289 (H): N 114.051 114.051 117.132 -3.081 RESID 289 (H): HA 4.488 4.488 4.828 -0.340 RESID 289 (H): C 171.348 171.348 172.809 -1.461 RESID 289 (H): CA 55.454 55.454 56.219 -0.765 RESID 289 (H): CB 32.093 32.093 33.007 -0.914 RESID 289 (H): H 7.212 7.212 8.059 -0.847 RESID 290 (A): N 124.846 124.846 126.638 -1.792 RESID 290 (A): HA 5.005 5.005 4.217 0.788 RESID 290 (A): C 174.099 174.099 174.621 -0.522 RESID 290 (A): CA 51.062 51.062 51.392 -0.330 RESID 290 (A): CB 22.636 22.636 22.453 0.183 RESID 290 (A): H 7.907 7.907 7.782 0.125 RESID 291 (D): N 118.737 118.737 117.382 1.355 RESID 291 (D): HA 4.819 4.819 4.426 0.393 RESID 291 (D): C 173.359 173.359 174.056 -0.697 RESID 291 (D): CA 53.586 53.586 53.846 -0.260 RESID 291 (D): CB 45.457 45.457 43.582 1.875 RESID 291 (D): H 8.679 8.679 8.457 0.222 RESID 292 (V): N 120.248 120.248 118.732 1.516 RESID 292 (V): HA 4.343 4.343 4.404 -0.061 RESID 292 (V): C 175.184 175.184 174.560 0.624 RESID 292 (V): CA 61.907 61.907 62.134 -0.227 RESID 292 (V): CB 35.015 35.015 34.724 0.291 RESID 292 (V): H 7.817 7.817 8.210 -0.393 RESID 293 (E): N 129.140 129.140 126.962 2.178 RESID 293 (E): HA 4.172 4.172 4.606 -0.434 RESID 293 (E): C 174.799 174.799 175.291 -0.492 RESID 293 (E): CA 57.115 57.115 55.830 1.285 RESID 293 (E): CB 29.614 29.614 31.527 -1.913 RESID 293 (E): H 8.873 8.873 8.549 0.324 RESID 294 (L): N 126.161 126.161 125.663 0.498 RESID 294 (L): HA 5.005 5.005 4.519 0.486 RESID 294 (L): C 177.922 177.922 176.885 1.037 RESID 294 (L): CA 52.857 52.857 54.080 -1.223 RESID 294 (L): CB 44.511 44.511 42.728 1.782 RESID 294 (L): H 8.577 8.577 8.383 0.194 RESID 295 (D): N 121.816 121.816 121.437 0.379 RESID 295 (D): HA 4.617 4.617 4.632 -0.015 RESID 295 (D): C 178.594 178.594 177.494 1.100 RESID 295 (D): CA 52.092 52.092 53.941 -1.849 RESID 295 (D): CB 40.970 40.970 43.838 -2.868 RESID 295 (D): H 8.946 8.946 8.341 0.605 RESID 296 (G): N 105.753 105.753 111.767 -6.014 RESID 296 (G): C 174.888 174.888 175.369 -0.481 RESID 296 (G): CA 46.632 46.632 46.514 0.118 RESID 296 (G): H 8.620 8.620 8.789 -0.169 RESID 297 (D): N 119.386 119.386 121.243 -1.857 RESID 297 (D): HA 4.892 4.892 4.587 0.305 RESID 297 (D): C 176.510 176.510 177.090 -0.580 RESID 297 (D): CA 53.998 53.998 54.343 -0.345 RESID 297 (D): CB 41.832 41.832 40.898 0.934 RESID 297 (D): H 8.382 8.382 8.224 0.158 RESID 298 (G): N 108.803 108.803 108.828 -0.025 RESID 298 (G): C 173.448 173.448 173.866 -0.418 RESID 298 (G): CA 45.954 45.954 45.328 0.626 RESID 298 (G): H 8.296 8.296 8.054 0.242 RESID 299 (V): N 123.791 123.791 114.443 9.348 RESID 299 (V): HA 4.010 4.010 4.654 -0.644 RESID 299 (V): C 175.904 175.904 174.547 1.357 RESID 299 (V): CA 61.718 61.718 59.899 1.819 RESID 299 (V): CB 32.150 32.150 35.085 -2.935 RESID 299 (V): H 8.371 8.371 7.398 0.973 RESID 300 (S): N 119.975 119.975 120.042 -0.067 RESID 300 (S): HA 4.707 4.707 4.580 0.127 RESID 300 (S): C 177.741 177.741 174.739 3.002 RESID 300 (S): CA 58.471 58.471 59.052 -0.581 RESID 300 (S): CB 63.660 63.660 64.091 -0.431 RESID 300 (S): H 8.660 8.660 8.545 0.115 RESID 301 (T): N 117.522 117.522 111.996 5.526 RESID 301 (T): HA 4.457 4.457 4.235 0.222 RESID 301 (T): C 176.867 176.867 176.335 0.532 RESID 301 (T): CA 62.090 62.090 63.748 -1.658 RESID 301 (T): CB 70.195 70.195 69.103 1.092 RESID 301 (T): H 8.780 8.780 8.562 0.218 RESID 302 (G): N 111.817 111.817 111.021 0.796 RESID 302 (G): C 172.472 172.472 174.438 -1.966 RESID 302 (G): CA 45.221 45.221 45.347 -0.126 RESID 302 (G): H 9.374 9.374 8.574 0.800 RESID 303 (S): N 113.609 113.609 120.224 -6.615 RESID 303 (S): HA 5.783 5.783 4.391 1.392 RESID 303 (S): C 172.913 172.913 174.348 -1.435 RESID 303 (S): CA 56.175 56.175 58.756 -2.581 RESID 303 (S): CB 65.255 65.255 64.102 1.153 RESID 303 (S): H 7.446 7.446 7.954 -0.508 RESID 304 (G): N 110.511 110.511 109.405 1.106 RESID 304 (G): C 172.114 172.114 172.028 0.086 RESID 304 (G): CA 45.456 45.456 45.178 0.278 RESID 304 (G): H 9.372 9.372 8.844 0.528 RESID 305 (T): N 114.043 114.043 116.215 -2.172 RESID 305 (T): HA 5.370 5.370 5.122 0.248 RESID 305 (T): C 173.358 173.358 173.407 -0.049 RESID 305 (T): CA 60.382 60.382 61.977 -1.595 RESID 305 (T): CB 72.058 72.058 71.330 0.728 RESID 305 (T): H 8.749 8.749 8.188 0.561 RESID 306 (V): N 121.878 121.878 124.295 -2.417 RESID 306 (V): HA 4.334 4.334 4.342 -0.008 RESID 306 (V): C 173.782 173.782 173.779 0.003 RESID 306 (V): CA 60.893 60.893 61.247 -0.354 RESID 306 (V): CB 34.654 34.654 34.123 0.531 RESID 306 (V): H 8.296 8.296 9.168 -0.872 RESID 307 (S): N 119.963 119.963 119.880 0.083 RESID 307 (S): HA 5.085 5.085 4.795 0.290 RESID 307 (S): C 173.704 173.704 173.677 0.027 RESID 307 (S): CA 55.881 55.881 56.801 -0.920 RESID 307 (S): CB 64.821 64.821 64.337 0.484 RESID 307 (S): H 8.612 8.612 8.445 0.167 RESID 308 (F): N 122.794 122.794 126.253 -3.459 RESID 308 (F): HA 4.849 4.849 4.269 0.580 RESID 308 (F): C 175.685 175.685 176.433 -0.748 RESID 308 (F): CA 57.582 57.582 57.614 -0.032 RESID 308 (F): CB 42.226 42.226 40.777 1.449 RESID 308 (F): H 8.774 8.774 8.563 0.211 RESID 309 (Y): N 118.692 118.692 121.128 -2.436 RESID 309 (Y): HA 4.360 4.360 4.258 0.102 RESID 309 (Y): C 175.916 175.916 175.441 0.475 RESID 309 (Y): CA 61.346 61.346 60.233 1.113 RESID 309 (Y): CB 38.808 38.808 38.632 0.176 RESID 309 (Y): H 8.017 8.017 7.654 0.363 RESID 310 (D): N 119.062 119.062 115.128 3.934 RESID 310 (D): HA 5.041 5.041 4.878 0.163 RESID 310 (D): C 176.836 176.836 176.027 0.809 RESID 310 (D): CA 52.683 52.683 53.578 -0.895 RESID 310 (D): CB 44.104 44.104 42.930 1.174 RESID 310 (D): H 8.624 8.624 7.959 0.665 RESID 311 (I): N 127.591 127.591 123.243 4.348 RESID 311 (I): HA 4.000 4.000 3.887 0.113 RESID 311 (I): C 176.573 176.573 177.257 -0.684 RESID 311 (I): CA 62.739 62.739 64.150 -1.411 RESID 311 (I): CB 38.342 38.342 37.964 0.378 RESID 311 (I): H 8.715 8.715 8.618 0.097 RESID 312 (K): N 122.127 122.127 119.124 3.003 RESID 312 (K): HA 4.099 4.099 4.020 0.079 RESID 312 (K): C 179.385 179.385 178.213 1.172 RESID 312 (K): CA 59.436 59.436 59.024 0.412 RESID 312 (K): CB 31.522 31.522 31.457 0.065 RESID 312 (K): H 8.771 8.771 8.378 0.393 RESID 313 (D): N 120.462 120.462 118.532 1.930 RESID 313 (D): HA 4.318 4.318 4.895 -0.577 RESID 313 (D): C 176.665 176.665 177.698 -1.033 RESID 313 (D): CA 56.269 56.269 54.865 1.404 RESID 313 (D): CB 40.393 40.393 42.379 -1.986 RESID 313 (D): H 7.497 7.497 7.892 -0.395 RESID 314 (L): N 120.966 120.966 122.692 -1.726 RESID 314 (L): HA 3.323 3.323 2.703 0.620 RESID 314 (L): C 178.254 178.254 177.677 0.577 RESID 314 (L): CA 58.940 58.940 58.274 0.666 RESID 314 (L): CB 40.961 40.961 41.789 -0.828 RESID 314 (L): H 6.796 6.796 8.114 -1.318 RESID 315 (H): N 116.437 116.437 115.800 0.637 RESID 315 (H): HA 4.218 4.218 4.192 0.026 RESID 315 (H): C 178.165 178.165 178.031 0.134 RESID 315 (H): CA 59.444 59.444 59.733 -0.289 RESID 315 (H): CB 29.267 29.267 29.677 -0.410 RESID 315 (H): H 7.763 7.763 7.796 -0.033 RESID 316 (R): N 119.648 119.648 119.497 0.151 RESID 316 (R): HA 4.077 4.077 4.063 0.014 RESID 316 (R): C 178.106 178.106 178.187 -0.081 RESID 316 (R): CA 59.167 59.167 59.029 0.138 RESID 316 (R): CB 30.209 30.209 30.111 0.098 RESID 316 (R): H 7.535 7.535 7.981 -0.446 RESID 317 (A): N 122.271 122.271 123.115 -0.844 RESID 317 (A): HA 4.664 4.664 3.938 0.726 RESID 317 (A): C 179.631 179.631 179.293 0.338 RESID 317 (A): CA 55.333 55.333 55.242 0.090 RESID 317 (A): CB 19.326 19.326 18.603 0.723 RESID 317 (A): H 8.093 8.093 8.511 -0.418 RESID 318 (I): N 117.899 117.899 118.249 -0.350 RESID 318 (I): HA 3.546 3.546 3.680 -0.134 RESID 318 (I): C 177.860 177.860 176.974 0.886 RESID 318 (I): CA 65.722 65.722 64.849 0.873 RESID 318 (I): CB 38.656 38.656 37.170 1.486 RESID 318 (I): H 7.856 7.856 8.526 -0.670 RESID 319 (E): N 117.559 117.559 116.600 0.959 RESID 319 (E): HA 3.981 3.981 4.083 -0.102 RESID 319 (E): C 178.569 178.569 179.349 -0.780 RESID 319 (E): CA 59.117 59.117 58.126 0.991 RESID 319 (E): CB 29.743 29.743 29.790 -0.047 RESID 319 (E): H 7.751 7.751 7.846 -0.095 RESID 320 (K): N 115.932 115.932 120.658 -4.726 RESID 320 (K): HA 3.954 3.954 3.998 -0.044 RESID 320 (K): C 178.029 178.029 178.009 0.020 RESID 320 (K): CA 58.287 58.287 58.581 -0.294 RESID 320 (K): CB 33.204 33.204 32.056 1.149 RESID 320 (K): H 8.138 8.138 7.900 0.238 RESID 321 (Y): N 111.650 111.650 113.287 -1.637 RESID 321 (Y): HA 4.641 4.641 4.310 0.331 RESID 321 (Y): C 176.952 176.952 174.458 2.494 RESID 321 (Y): CA 60.163 60.163 56.552 3.611 RESID 321 (Y): CB 39.407 39.407 37.657 1.750 RESID 321 (Y): H 8.026 8.026 7.802 0.224 RESID 322 (N): N 118.891 118.891 120.057 -1.166 RESID 322 (N): HA 4.715 4.715 4.469 0.246 RESID 322 (N): C 176.755 176.755 176.472 0.283 RESID 322 (N): CA 56.550 56.550 54.801 1.749 RESID 322 (N): CB 38.690 38.690 37.744 0.946 RESID 322 (N): H 8.280 8.280 7.375 0.905 RESID 323 (G): N 117.951 117.951 115.105 2.846 RESID 323 (G): C 173.038 173.038 174.610 -1.572 RESID 323 (G): CA 45.729 45.729 45.279 0.451 RESID 323 (G): H 8.985 8.985 8.777 0.208 RESID 324 (Y): N 124.372 124.372 120.968 3.404 RESID 324 (Y): HA 4.426 4.426 4.680 -0.254 RESID 324 (Y): C 174.379 174.379 173.710 0.669 RESID 324 (Y): CA 58.062 58.062 55.427 2.635 RESID 324 (Y): CB 41.386 41.386 38.834 2.552 RESID 324 (Y): H 7.914 7.914 8.207 -0.293 RESID 325 (S): N 120.876 120.876 115.680 5.196 RESID 325 (S): HA 5.384 5.384 4.845 0.539 RESID 325 (S): C 173.776 173.776 173.188 0.588 RESID 325 (S): CA 56.680 56.680 56.926 -0.246 RESID 325 (S): CB 64.167 64.167 65.561 -1.394 RESID 325 (S): H 7.632 7.632 8.186 -0.554 RESID 326 (I): N 124.535 124.535 124.401 0.134 RESID 326 (I): HA 4.321 4.321 4.083 0.238 RESID 326 (I): C 174.606 174.606 175.344 -0.738 RESID 326 (I): CA 59.740 59.740 61.320 -1.580 RESID 326 (I): CB 40.124 40.124 39.328 0.796 RESID 326 (I): H 8.808 8.808 8.343 0.465 RESID 327 (E): N 124.750 124.750 120.980 3.770 RESID 327 (E): HA 3.776 3.776 4.035 -0.259 RESID 327 (E): C 175.857 175.857 175.425 0.432 RESID 327 (E): CA 57.053 57.053 57.065 -0.012 RESID 327 (E): CB 27.724 27.724 28.535 -0.811 RESID 327 (E): H 9.208 9.208 8.813 0.395 RESID 328 (G): N 104.063 104.063 104.458 -0.395 RESID 328 (G): C 173.704 173.704 172.285 1.419 RESID 328 (G): CA 45.264 45.264 44.953 0.311 RESID 328 (G): H 8.218 8.218 7.882 0.336 RESID 329 (N): N 122.740 122.740 117.664 5.076 RESID 329 (N): HA 4.741 4.741 4.899 -0.158 RESID 329 (N): C 173.952 173.952 175.022 -1.070 RESID 329 (N): CA 51.900 51.900 51.697 0.203 RESID 329 (N): CB 38.606 38.606 40.139 -1.532 RESID 329 (N): H 8.177 8.177 8.108 0.069 RESID 330 (V): N 122.449 122.449 115.051 7.398 RESID 330 (V): HA 4.182 4.182 4.394 -0.212 RESID 330 (V): C 176.850 176.850 175.695 1.155 RESID 330 (V): CA 62.411 62.411 63.035 -0.624 RESID 330 (V): CB 31.616 31.616 32.341 -0.725 RESID 330 (V): H 8.486 8.486 8.218 0.268 RESID 331 (L): N 128.505 128.505 127.273 1.232 RESID 331 (L): HA 4.595 4.595 4.673 -0.078 RESID 331 (L): C 176.869 176.869 175.819 1.050 RESID 331 (L): CA 55.864 55.864 53.302 2.562 RESID 331 (L): CB 42.605 42.605 44.986 -2.381 RESID 331 (L): H 9.306 9.306 8.942 0.364 RESID 332 (D): N 123.937 123.937 123.196 0.741 RESID 332 (D): HA 5.207 5.207 4.659 0.548 RESID 332 (D): C 175.510 175.510 175.385 0.125 RESID 332 (D): CA 52.698 52.698 54.163 -1.465 RESID 332 (D): CB 43.615 43.615 42.371 1.244 RESID 332 (D): H 8.046 8.046 8.755 -0.709 RESID 333 (V): N 125.781 125.781 122.103 3.678 RESID 333 (V): HA 5.108 5.108 4.494 0.614 RESID 333 (V): C 173.920 173.920 175.276 -1.356 RESID 333 (V): CA 61.360 61.360 61.390 -0.030 RESID 333 (V): CB 34.667 34.667 34.492 0.175 RESID 333 (V): H 8.849 8.849 8.457 0.392 RESID 334 (K): N 123.704 123.704 127.021 -3.317 RESID 334 (K): HA 4.779 4.779 4.791 -0.012 RESID 334 (K): C 175.297 175.297 174.565 0.732 RESID 334 (K): CA 54.057 54.057 55.419 -1.362 RESID 334 (K): CB 37.317 37.317 37.073 0.244 RESID 334 (K): H 8.488 8.488 8.330 0.158 RESID 335 (S): N 115.337 115.337 117.759 -2.422 RESID 335 (S): HA 4.561 4.561 4.938 -0.377 RESID 335 (S): C 175.109 175.109 174.939 0.170 RESID 335 (S): CA 58.691 58.691 57.285 1.406 RESID 335 (S): CB 63.513 63.513 64.706 -1.193 RESID 335 (S): H 8.855 8.855 8.543 0.312 RESID 336 (K): N 126.504 126.504 122.307 4.197 RESID 336 (K): HA 4.183 4.183 4.208 -0.025 RESID 336 (K): C 176.453 176.453 175.687 0.766 RESID 336 (K): CA 57.761 57.761 56.430 1.331 RESID 336 (K): CB 33.776 33.776 31.335 2.441 RESID 336 (K): H 8.593 8.593 8.316 0.277 RESID 337 (E): N 121.885 121.885 120.004 1.881 RESID 337 (E): HA 4.398 4.398 4.585 -0.187 RESID 337 (E): C 176.505 176.505 174.866 1.639 RESID 337 (E): CA 56.377 56.377 55.706 0.671 RESID 337 (E): CB 30.428 30.428 31.274 -0.846 RESID 337 (E): H 8.559 8.559 7.979 0.580 RESID 338 (S): N 117.544 117.544 115.431 2.113 RESID 338 (S): HA 4.468 4.468 4.667 -0.199 RESID 338 (S): C 174.613 174.613 172.659 1.954 RESID 338 (S): CA 58.407 58.407 57.812 0.596 RESID 338 (S): CB 63.833 63.833 63.819 0.014 RESID 338 (S): H 8.395 8.395 8.365 0.030 RESID 339 (V): N 121.396 121.396 125.345 -3.949 RESID 339 (V): HA 4.096 4.096 4.585 -0.489 RESID 339 (V): C 175.875 175.875 174.584 1.291 RESID 339 (V): CA 62.414 62.414 62.205 0.209 RESID 339 (V): CB 32.530 32.530 34.078 -1.548 RESID 339 (V): H 8.101 8.101 8.780 -0.679 RESID 340 (H): N 122.057 122.057 124.737 -2.680 RESID 340 (H): HA 4.697 4.697 5.204 -0.507 RESID 340 (H): CA 55.454 55.454 55.669 -0.215 RESID 340 (H): CB 29.823 29.823 32.168 -2.345 RESID 340 (H): H 8.418 8.418 8.908 -0.490 RESID 341 (N): HA 4.690 4.690 4.620 0.070 RESID 341 (N): CA 53.004 53.004 52.392 0.612 RESID 341 (N): CB 38.889 38.889 40.943 -2.054 RESID 341 (N): H 8.230 8.230 8.442 -0.212 RESID 342 (H): N 114.997 114.997 120.026 -5.029 RESID 342 (H): HA 4.689 4.689 5.018 -0.329 RESID 342 (H): C 174.685 174.685 173.080 1.605 RESID 342 (H): CA 56.000 56.000 55.842 0.158 RESID 342 (H): CB 29.497 29.497 32.012 -2.515 RESID 342 (H): H 7.931 7.931 8.630 -0.699 RESID 343 (S): N 117.719 117.719 118.417 -0.698 RESID 343 (S): HA 4.713 4.713 4.300 0.413 RESID 343 (S): C 174.201 174.201 173.258 0.943 RESID 343 (S): CA 58.170 58.170 57.636 0.534 RESID 343 (S): CB 64.034 64.034 64.459 -0.425 RESID 343 (S): H 8.453 8.453 7.642 0.811 RESID 344 (D): N 122.534 122.534 124.781 -2.247 RESID 344 (D): HA 4.620 4.620 4.660 -0.040 RESID 344 (D): C 176.646 176.646 177.818 -1.172 RESID 344 (D): CA 54.865 54.865 54.545 0.320 RESID 344 (D): CB 41.186 41.186 41.343 -0.157 RESID 344 (D): H 8.493 8.493 8.707 -0.214 RESID 345 (G): N 108.984 108.984 109.703 -0.719 RESID 345 (G): C 174.009 174.009 173.957 0.052 RESID 345 (G): CA 45.311 45.311 45.955 -0.643 RESID 345 (G): H 8.333 8.333 8.050 0.283 RESID 346 (D): N 120.258 120.258 119.906 0.352 RESID 346 (D): HA 4.625 4.625 4.828 -0.203 RESID 346 (D): C 176.036 176.036 173.648 2.388 RESID 346 (D): CA 54.404 54.404 53.522 0.882 RESID 346 (D): CB 41.245 41.245 43.054 -1.810 RESID 346 (D): H 8.184 8.184 7.840 0.344 RESID 347 (D): N 120.309 120.309 121.215 -0.906 RESID 347 (D): HA 4.620 4.620 4.875 -0.255 RESID 347 (D): C 176.037 176.037 174.038 1.999 RESID 347 (D): CA 54.339 54.339 53.934 0.404 RESID 347 (D): CB 40.920 40.920 42.414 -1.494 RESID 347 (D): H 8.366 8.366 8.363 0.003 RESID 348 (V): N 119.000 119.000 121.330 -2.330 RESID 348 (V): HA 4.131 4.131 4.277 -0.145 RESID 348 (V): C 175.657 175.657 173.422 2.235 RESID 348 (V): CA 62.011 62.011 62.788 -0.777 RESID 348 (V): CB 32.924 32.924 33.839 -0.915 RESID 348 (V): H 7.953 7.953 8.084 -0.131 RESID 349 (D): N 123.953 123.953 126.434 -2.481 RESID 349 (D): HA 4.627 4.627 5.070 -0.443 RESID 349 (D): C 175.592 175.592 173.995 1.597 RESID 349 (D): CA 54.263 54.263 54.049 0.214 RESID 349 (D): CB 41.188 41.188 42.428 -1.240 RESID 349 (D): H 8.389 8.389 8.605 -0.216 RESID 350 (I): N 122.861 122.861 125.013 -2.152 RESID 350 (I): HA 4.444 4.444 4.734 -0.290 RESID 350 (I): CA 58.382 58.382 59.258 -0.876 RESID 350 (I): CB 38.699 38.699 39.855 -1.156 RESID 350 (I): H 8.039 8.039 8.420 -0.381 RESID 351 (P): HA 4.410 4.410 4.807 -0.397 RESID 351 (P): C 176.898 176.898 175.187 1.711 RESID 351 (P): CA 63.021 63.021 62.673 0.348 RESID 351 (P): CB 32.127 32.127 32.516 -0.389 RESID 352 (M): N 121.346 121.346 119.282 2.064 RESID 352 (M): HA 4.477 4.477 4.721 -0.244 RESID 352 (M): C 176.030 176.030 173.922 2.108 RESID 352 (M): CA 55.216 55.216 55.014 0.202 RESID 352 (M): CB 33.310 33.310 35.496 -2.186 RESID 352 (M): H 8.498 8.498 8.498 0.000 RESID 353 (D): N 121.843 121.843 123.722 -1.879 RESID 353 (D): HA 4.620 4.620 4.955 -0.335 RESID 353 (D): C 175.777 175.777 174.343 1.434 RESID 353 (D): CA 54.312 54.312 54.064 0.248 RESID 353 (D): CB 41.331 41.331 43.719 -2.388 RESID 353 (D): H 8.370 8.370 8.782 -0.412 RESID 354 (D): N 121.165 121.165 120.337 0.828 RESID 354 (D): HA 4.629 4.629 4.672 -0.043 RESID 354 (D): C 176.066 176.066 175.376 0.690 RESID 354 (D): CA 53.996 53.996 53.875 0.121 RESID 354 (D): CB 41.084 41.084 41.193 -0.109 RESID 354 (D): H 8.337 8.337 8.529 -0.192 RESID 355 (S): N 117.366 117.366 116.032 1.334 RESID 355 (S): HA 4.696 4.696 4.885 -0.189 RESID 355 (S): CA 56.639 56.639 57.178 -0.539 RESID 355 (S): CB 63.179 63.179 63.876 -0.697 RESID 355 (S): H 8.238 8.238 8.192 0.046 RESID 356 (P): HA 4.484 4.484 4.689 -0.205 RESID 356 (P): C 176.944 176.944 175.522 1.422 RESID 356 (P): CA 63.156 63.156 62.740 0.416 RESID 356 (P): CB 32.041 32.041 32.738 -0.697 RESID 357 (V): N 120.070 120.070 118.196 1.874 RESID 357 (V): HA 4.129 4.129 4.797 -0.668 RESID 357 (V): C 175.274 175.274 174.863 0.411 RESID 357 (V): CA 62.292 62.292 61.517 0.775 RESID 357 (V): CB 32.704 32.704 34.568 -1.864 RESID 357 (V): H 8.255 8.255 8.651 -0.396 N HA C CA CB H RESID 262 (E): 4.417 1.370 0.903 -2.194 3.462 0.601 RESID 263 (V): 4.366 0.004 0.032 -1.124 -1.802 0.365 RESID 264 (I): -0.543 -0.017 -0.437 -0.957 -0.866 0.253 RESID 265 (V): 7.653 0.343 -1.090 -0.789 -0.184 -0.246 RESID 266 (K): -2.794 0.578 1.191 -1.633 3.456 0.241 RESID 267 (N): -2.021 -0.310 2.459 0.256 -1.681 0.152 RESID 268 (L): -3.780 -0.274 ----- -0.771 1.296 1.031 RESID 269 (P): ----- -0.069 0.479 0.045 -0.704 ----- RESID 270 (A): 5.993 -0.106 -2.436 0.341 0.017 0.324 RESID 271 (S): -4.020 -0.072 1.060 -0.924 -0.359 -0.382 RESID 272 (V): 2.736 -0.362 0.084 2.389 -2.570 0.120 RESID 273 (N): 1.269 -0.012 0.384 -1.583 -1.964 -0.758 RESID 274 (W): -4.241 -0.168 0.200 -0.420 -2.025 -0.033 RESID 275 (Q): 5.341 0.114 -0.354 1.079 0.042 -1.344 RESID 276 (A): -0.265 0.123 0.437 -0.090 0.363 0.225 RESID 277 (L): 0.015 0.017 -0.246 0.059 -0.310 0.209 RESID 278 (K): 0.273 -0.262 -1.051 0.928 0.095 0.294 RESID 279 (D): -1.076 -0.005 0.210 0.679 -0.047 0.431 RESID 280 (I): 1.324 0.184 1.972 0.857 1.313 0.668 RESID 281 (F): 2.819 -0.711 -0.092 3.392 -1.357 -0.028 RESID 282 (K): -1.698 0.439 ----- -0.143 -0.329 -0.090 RESID 283 (E): ----- 0.082 -0.168 -0.500 0.727 ----- RESID 284 (C): -1.977 0.056 -3.593 -0.861 1.313 0.449 RESID 285 (G): -4.855 ----- -1.648 -1.081 ----- -0.899 RESID 286 (N): -1.469 -0.173 2.816 1.824 -2.305 0.254 RESID 287 (V): 11.300 -0.912 0.105 1.018 -0.856 0.121 RESID 288 (A): 0.692 -0.401 1.148 1.326 -1.123 0.593 RESID 289 (H): -3.081 -0.340 -1.461 -0.765 -0.914 -0.847 RESID 290 (A): -1.792 0.788 -0.522 -0.330 0.183 0.125 RESID 291 (D): 1.355 0.393 -0.697 -0.260 1.875 0.222 RESID 292 (V): 1.516 -0.061 0.624 -0.227 0.291 -0.393 RESID 293 (E): 2.178 -0.434 -0.492 1.285 -1.913 0.324 RESID 294 (L): 0.498 0.486 1.037 -1.223 1.782 0.194 RESID 295 (D): 0.379 -0.015 1.100 -1.849 -2.868 0.605 RESID 296 (G): -6.014 ----- -0.481 0.118 ----- -0.169 RESID 297 (D): -1.857 0.305 -0.580 -0.345 0.934 0.158 RESID 298 (G): -0.025 ----- -0.418 0.626 ----- 0.242 RESID 299 (V): 9.348 -0.644 1.357 1.819 -2.935 0.973 RESID 300 (S): -0.067 0.127 3.002 -0.581 -0.431 0.115 RESID 301 (T): 5.526 0.222 0.532 -1.658 1.092 0.218 RESID 302 (G): 0.796 ----- -1.966 -0.126 ----- 0.800 RESID 303 (S): -6.615 1.392 -1.435 -2.581 1.153 -0.508 RESID 304 (G): 1.106 ----- 0.086 0.278 ----- 0.528 RESID 305 (T): -2.172 0.248 -0.049 -1.595 0.728 0.561 RESID 306 (V): -2.417 -0.008 0.003 -0.354 0.531 -0.872 RESID 307 (S): 0.083 0.290 0.027 -0.920 0.484 0.167 RESID 308 (F): -3.459 0.580 -0.748 -0.032 1.449 0.211 RESID 309 (Y): -2.436 0.102 0.475 1.113 0.176 0.363 RESID 310 (D): 3.934 0.163 0.809 -0.895 1.174 0.665 RESID 311 (I): 4.348 0.113 -0.684 -1.411 0.378 0.097 RESID 312 (K): 3.003 0.079 1.172 0.412 0.065 0.393 RESID 313 (D): 1.930 -0.577 -1.033 1.404 -1.986 -0.395 RESID 314 (L): -1.726 0.620 0.577 0.666 -0.828 -1.318 RESID 315 (H): 0.637 0.026 0.134 -0.289 -0.410 -0.033 RESID 316 (R): 0.151 0.014 -0.081 0.138 0.098 -0.446 RESID 317 (A): -0.844 0.726 0.338 0.090 0.723 -0.418 RESID 318 (I): -0.350 -0.134 0.886 0.873 1.486 -0.670 RESID 319 (E): 0.959 -0.102 -0.780 0.991 -0.047 -0.095 RESID 320 (K): -4.726 -0.044 0.020 -0.294 1.149 0.238 RESID 321 (Y): -1.637 0.331 2.494 3.611 1.750 0.224 RESID 322 (N): -1.166 0.246 0.283 1.749 0.946 0.905 RESID 323 (G): 2.846 ----- -1.572 0.451 ----- 0.208 RESID 324 (Y): 3.404 -0.254 0.669 2.635 2.552 -0.293 RESID 325 (S): 5.196 0.539 0.588 -0.246 -1.394 -0.554 RESID 326 (I): 0.134 0.238 -0.738 -1.580 0.796 0.465 RESID 327 (E): 3.770 -0.259 0.432 -0.012 -0.811 0.395 RESID 328 (G): -0.395 ----- 1.419 0.311 ----- 0.336 RESID 329 (N): 5.076 -0.158 -1.070 0.203 -1.532 0.069 RESID 330 (V): 7.398 -0.212 1.155 -0.624 -0.725 0.268 RESID 331 (L): 1.232 -0.078 1.050 2.562 -2.381 0.364 RESID 332 (D): 0.741 0.548 0.125 -1.465 1.244 -0.709 RESID 333 (V): 3.678 0.614 -1.356 -0.030 0.175 0.392 RESID 334 (K): -3.317 -0.012 0.732 -1.362 0.244 0.158 RESID 335 (S): -2.422 -0.377 0.170 1.406 -1.193 0.312 RESID 336 (K): 4.197 -0.025 0.766 1.331 2.441 0.277 RESID 337 (E): 1.881 -0.187 1.639 0.671 -0.846 0.580 RESID 338 (S): 2.113 -0.199 1.954 0.596 0.014 0.030 RESID 339 (V): -3.949 -0.489 1.291 0.209 -1.548 -0.679 RESID 340 (H): -2.680 -0.507 ----- -0.215 -2.345 -0.490 RESID 341 (N): ----- 0.070 ----- 0.612 -2.054 -0.212 RESID 342 (H): -5.029 -0.329 1.605 0.158 -2.515 -0.699 RESID 343 (S): -0.698 0.413 0.943 0.534 -0.425 0.811 RESID 344 (D): -2.247 -0.040 -1.172 0.320 -0.157 -0.214 RESID 345 (G): -0.719 ----- 0.052 -0.643 ----- 0.283 RESID 346 (D): 0.352 -0.203 2.388 0.882 -1.810 0.344 RESID 347 (D): -0.906 -0.255 1.999 0.404 -1.494 0.003 RESID 348 (V): -2.330 -0.145 2.235 -0.777 -0.915 -0.131 RESID 349 (D): -2.481 -0.443 1.597 0.214 -1.240 -0.216 RESID 350 (I): -2.152 -0.290 ----- -0.876 -1.156 -0.381 RESID 351 (P): ----- -0.397 1.711 0.348 -0.389 ----- RESID 352 (M): 2.064 -0.244 2.108 0.202 -2.186 0.000 RESID 353 (D): -1.879 -0.335 1.434 0.248 -2.388 -0.412 RESID 354 (D): 0.828 -0.043 0.690 0.121 -0.109 -0.192 RESID 355 (S): 1.334 -0.189 ----- -0.539 -0.697 0.046 RESID 356 (P): ----- -0.205 1.422 0.416 -0.697 ----- RESID 357 (V): 1.874 -0.668 0.411 0.775 -1.864 -0.396 DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 91 Average Difference: -0.371 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 104 Average Difference: -0.047 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 91 Average Difference: -0.328 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 97 Average Difference: -0.063 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 89 Average Difference: 0.276 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 92 Average Difference: -0.049 +/- 0.478 ppm