REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2eqs_1_A DATA FIRST_RESID 253 DATA SEQUENCE GSSGSSGEEP TIGDIYNGKV TSIMQFGCFV QLEGLRKRWE GLVHISELRR DATA SEQUENCE EGRVANVADV VSKGQRVKVK VLSFTGTKTS LSMKDVDQET GEDLNPNRRR DATA SEQUENCE NLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 253 G HA2 0.000 nan 3.960 nan 0.000 0.244 253 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 253 G C 0.000 174.903 174.900 0.005 0.000 0.946 253 G CA 0.000 45.103 45.100 0.005 0.000 0.502 254 S N 0.359 116.061 115.700 0.004 0.000 2.485 254 S HA 0.358 4.830 4.470 0.004 0.000 0.312 254 S C -0.737 173.865 174.600 0.004 0.000 1.102 254 S CA -0.097 58.105 58.200 0.004 0.000 1.066 254 S CB -0.818 62.383 63.200 0.003 0.000 1.102 254 S HN -0.026 8.287 8.310 0.004 0.000 0.519 255 S N 4.251 119.953 115.700 0.004 0.000 2.563 255 S HA 0.120 4.592 4.470 0.004 0.000 0.279 255 S C -0.390 174.212 174.600 0.004 0.000 1.155 255 S CA 0.340 58.542 58.200 0.004 0.000 0.928 255 S CB 1.171 64.373 63.200 0.005 0.000 1.107 255 S HN 0.013 8.326 8.310 0.004 0.000 0.462 256 G N 1.432 110.234 108.800 0.004 0.000 3.110 256 G HA2 0.126 4.087 3.960 0.002 0.000 0.207 256 G HA3 0.126 4.087 3.960 0.002 0.000 0.207 256 G C -0.575 174.327 174.900 0.004 0.000 1.841 256 G CA 0.087 45.188 45.100 0.003 0.000 0.751 256 G HN -0.020 8.272 8.290 0.004 0.000 0.771 257 S N 0.828 116.531 115.700 0.005 0.000 3.682 257 S HA -0.137 4.339 4.470 0.010 0.000 0.354 257 S C -0.831 173.775 174.600 0.011 0.000 1.034 257 S CA 0.015 58.221 58.200 0.009 0.000 1.084 257 S CB -0.118 63.087 63.200 0.009 0.000 0.903 257 S HN -0.053 8.260 8.310 0.005 0.000 0.470 258 S N -0.985 114.718 115.700 0.006 0.000 2.558 258 S HA -0.090 4.379 4.470 -0.002 0.000 0.293 258 S C 0.346 174.956 174.600 0.016 0.000 1.292 258 S CA 1.344 59.545 58.200 0.001 0.000 1.063 258 S CB 0.703 63.893 63.200 -0.017 0.000 0.831 258 S HN -0.276 8.036 8.310 0.004 0.000 0.499 259 G N 3.647 112.457 108.800 0.018 0.000 2.647 259 G HA2 0.147 4.146 3.960 0.064 0.000 0.212 259 G HA3 0.147 4.135 3.960 0.045 0.000 0.212 259 G C -0.290 174.638 174.900 0.046 0.000 1.540 259 G CA 0.465 45.591 45.100 0.043 0.000 0.608 259 G HN 0.229 8.523 8.290 0.008 0.000 1.094 260 E N 1.109 121.331 120.200 0.037 0.000 2.114 260 E HA -0.369 4.010 4.350 0.049 0.000 0.199 260 E C 0.034 176.712 176.600 0.130 0.000 1.008 260 E CA 1.908 58.343 56.400 0.058 0.000 0.810 260 E CB -0.240 29.486 29.700 0.043 0.000 0.739 260 E HN 0.285 8.660 8.360 0.025 0.000 0.456 261 E N -0.845 119.375 120.200 0.033 0.000 2.214 261 E HA 0.216 4.680 4.350 0.190 0.000 0.274 261 E C -2.034 174.421 176.600 -0.241 0.000 0.977 261 E CA -3.206 53.124 56.400 -0.116 0.000 0.827 261 E CB 0.795 30.225 29.700 -0.451 0.000 1.130 261 E HN -0.263 8.080 8.360 -0.015 0.008 0.394 262 P HA 0.037 4.174 4.420 -0.471 0.000 0.272 262 P C -1.318 175.799 177.300 -0.305 0.000 1.230 262 P CA -0.529 62.303 63.100 -0.447 0.000 0.788 262 P CB 0.555 31.932 31.700 -0.539 0.000 0.949 263 T N 2.117 116.600 114.554 -0.119 0.000 2.795 263 T HA 0.200 4.507 4.350 -0.072 0.000 0.282 263 T C -0.089 174.628 174.700 0.029 0.000 0.980 263 T CA -0.974 61.122 62.100 -0.007 0.000 1.012 263 T CB 1.599 70.524 68.868 0.094 0.000 0.936 263 T HN -0.286 7.901 8.240 -0.089 0.000 0.457 264 I N 5.956 126.527 120.570 0.000 0.000 2.648 264 I HA -0.576 3.763 4.170 0.017 -0.159 0.284 264 I C 1.479 177.619 176.117 0.039 0.000 1.153 264 I CA 1.741 63.051 61.300 0.018 0.000 1.426 264 I CB -0.295 37.711 38.000 0.010 0.000 1.381 264 I HN 0.611 8.807 8.210 -0.022 0.000 0.571 265 G N 6.830 115.657 108.800 0.045 0.000 2.268 265 G HA2 -0.467 3.513 3.960 0.034 0.000 0.240 265 G HA3 -0.467 3.512 3.960 0.032 0.000 0.240 265 G C -0.845 174.091 174.900 0.061 0.000 1.010 265 G CA -0.172 44.953 45.100 0.043 0.000 0.618 265 G HN 0.835 9.150 8.290 0.042 0.000 0.516 266 D N 1.401 121.866 120.400 0.108 0.000 2.329 266 D HA 0.169 4.837 4.640 0.047 0.000 0.246 266 D C -0.812 175.593 176.300 0.175 0.000 1.111 266 D CA 0.566 54.641 54.000 0.125 0.000 0.941 266 D CB 1.457 42.382 40.800 0.208 0.000 1.169 266 D HN -0.539 7.798 8.370 0.121 0.106 0.441 267 I N -0.070 120.519 120.570 0.031 0.000 2.460 267 I HA 0.075 4.344 4.170 0.165 0.000 0.298 267 I C -0.446 175.617 176.117 -0.089 0.000 0.989 267 I CA 0.093 61.425 61.300 0.053 0.000 1.173 267 I CB 1.879 39.874 38.000 -0.008 0.000 1.338 267 I HN 0.006 8.172 8.210 -0.074 0.000 0.456 268 Y N 3.686 123.999 120.300 0.021 0.000 2.609 268 Y HA 0.256 4.823 4.550 0.027 0.000 0.342 268 Y C -1.641 174.279 175.900 0.033 0.000 1.058 268 Y CA -2.026 56.093 58.100 0.031 0.000 1.055 268 Y CB 4.793 43.279 38.460 0.043 0.000 1.292 268 Y HN 0.779 9.222 8.280 0.273 0.000 0.476 269 N N -0.654 118.159 118.700 0.188 0.000 2.498 269 N HA 0.126 4.923 4.740 0.095 0.000 0.287 269 N C -0.804 174.784 175.510 0.131 0.000 1.097 269 N CA 0.438 53.560 53.050 0.120 0.000 0.973 269 N CB 1.384 39.918 38.487 0.078 0.000 1.153 269 N HN 0.465 8.969 8.380 0.208 0.000 0.472 270 G N -0.845 108.014 108.800 0.099 0.000 2.788 270 G HA2 0.608 4.762 3.960 0.101 0.000 0.293 270 G HA3 0.608 4.603 3.960 0.098 0.024 0.293 270 G C -3.128 171.815 174.900 0.072 0.000 1.392 270 G CA -0.490 44.666 45.100 0.093 0.000 0.810 270 G HN 0.647 8.986 8.290 0.082 0.000 0.508 271 K N -0.534 119.909 120.400 0.072 0.000 2.523 271 K HA 0.612 5.108 4.320 0.051 -0.146 0.257 271 K C -1.488 175.152 176.600 0.067 0.000 0.932 271 K CA -1.067 55.256 56.287 0.059 0.000 0.812 271 K CB 4.667 37.197 32.500 0.051 0.000 1.326 271 K HN 0.022 8.399 8.250 0.083 -0.077 0.433 272 V N 7.685 127.633 119.914 0.056 0.000 2.521 272 V HA 0.122 4.532 4.120 0.087 -0.237 0.286 272 V C 0.465 176.596 176.094 0.062 0.000 1.034 272 V CA 1.338 63.676 62.300 0.064 0.000 1.045 272 V CB 0.347 32.196 31.823 0.043 0.000 0.974 272 V HN 0.317 8.534 8.190 0.045 0.000 0.480 273 T N 5.944 120.549 114.554 0.086 0.000 3.018 273 T HA 0.136 4.506 4.350 0.035 0.000 0.246 273 T C 0.425 175.142 174.700 0.027 0.000 1.026 273 T CA 0.119 62.251 62.100 0.053 0.000 1.081 273 T CB 0.855 69.755 68.868 0.054 0.000 0.970 273 T HN 0.872 9.190 8.240 0.131 0.000 0.475 274 S N 2.407 118.145 115.700 0.063 0.000 2.668 274 S HA 0.182 4.645 4.470 -0.010 0.000 0.277 274 S C -2.277 172.363 174.600 0.066 0.000 1.170 274 S CA 0.043 58.256 58.200 0.020 0.000 0.994 274 S CB 2.711 65.858 63.200 -0.088 0.000 1.051 274 S HN -0.747 7.646 8.310 0.139 0.000 0.484 275 I N 6.025 126.592 120.570 -0.004 0.000 2.291 275 I HA 0.002 4.154 4.170 -0.030 0.000 0.290 275 I C -0.475 175.562 176.117 -0.133 0.000 1.050 275 I CA -0.392 60.880 61.300 -0.047 0.000 1.245 275 I CB -0.085 37.887 38.000 -0.048 0.000 1.405 275 I HN 0.414 8.613 8.210 -0.019 0.000 0.478 276 M N 5.911 125.355 119.600 -0.260 0.000 2.288 276 M HA 0.175 4.412 4.480 -0.406 0.000 0.334 276 M C 0.523 176.455 176.300 -0.614 0.000 1.150 276 M CA -1.901 53.035 55.300 -0.607 0.000 1.118 276 M CB 0.565 32.379 32.600 -1.311 0.000 1.501 276 M HN 0.206 8.374 8.290 -0.202 0.000 0.462 277 Q N 2.245 121.758 119.800 -0.478 0.000 2.248 277 Q HA -0.285 3.978 4.340 -0.127 0.000 0.208 277 Q C 0.836 176.766 176.000 -0.117 0.000 0.984 277 Q CA 3.100 58.799 55.803 -0.174 0.000 0.875 277 Q CB -0.149 28.605 28.738 0.026 0.000 0.910 277 Q HN 0.598 8.615 8.270 -0.423 0.000 0.433 278 F N -7.370 112.556 119.950 -0.039 0.000 2.289 278 F HA 0.058 4.502 4.527 -0.139 0.000 0.280 278 F C 0.038 175.734 175.800 -0.173 0.000 1.045 278 F CA 0.191 58.116 58.000 -0.125 0.000 1.236 278 F CB -0.500 38.430 39.000 -0.117 0.000 1.116 278 F HN -0.534 6.878 8.300 -1.407 0.043 0.550 279 G N -5.297 103.359 108.800 -0.239 0.000 3.262 279 G HA2 0.432 4.294 3.960 -0.128 0.000 0.229 279 G HA3 0.432 4.511 3.960 -0.039 -0.143 0.229 279 G C -2.308 172.475 174.900 -0.195 0.000 1.280 279 G CA -1.498 43.514 45.100 -0.146 0.000 0.951 279 G HN -0.581 7.241 8.290 -0.779 0.000 0.589 280 C N -2.247 116.987 119.300 -0.111 0.000 2.608 280 C HA 0.754 5.371 4.460 0.020 -0.145 0.325 280 C C -1.290 173.692 174.990 -0.014 0.000 1.147 280 C CA -2.437 56.565 59.018 -0.026 0.000 1.359 280 C CB 2.507 30.238 27.740 -0.016 0.000 1.912 280 C HN 0.068 8.235 8.230 -0.105 0.000 0.466 281 F N 3.916 123.859 119.950 -0.011 0.000 2.445 281 F HA 0.215 4.915 4.527 0.044 -0.146 0.359 281 F C -0.709 175.108 175.800 0.028 0.000 1.101 281 F CA 0.210 58.225 58.000 0.025 0.000 1.177 281 F CB 0.750 39.767 39.000 0.029 0.000 1.110 281 F HN 0.725 9.291 8.300 0.444 0.000 0.522 282 V N 4.869 124.870 119.914 0.146 0.000 2.409 282 V HA 0.311 4.626 4.120 0.118 -0.124 0.291 282 V C -1.552 174.625 176.094 0.138 0.000 1.020 282 V CA -1.037 61.333 62.300 0.117 0.000 0.848 282 V CB 2.099 33.964 31.823 0.070 0.000 0.990 282 V HN 0.722 8.959 8.190 0.078 0.000 0.430 283 Q N 7.170 127.049 119.800 0.133 0.000 2.279 283 Q HA 0.328 4.882 4.340 0.164 -0.116 0.256 283 Q C -0.474 175.600 176.000 0.124 0.000 0.937 283 Q CA -1.279 54.605 55.803 0.135 0.000 0.933 283 Q CB 1.460 30.263 28.738 0.109 0.000 1.189 283 Q HN 0.644 8.890 8.270 0.117 0.095 0.417 284 L N 7.901 129.211 121.223 0.146 0.000 2.436 284 L HA 0.138 4.714 4.340 0.139 -0.153 0.265 284 L C 0.327 177.276 176.870 0.131 0.000 1.168 284 L CA 0.667 55.593 54.840 0.145 0.000 0.815 284 L CB 0.441 42.590 42.059 0.150 0.000 1.109 284 L HN 0.352 8.688 8.230 0.177 0.000 0.462 285 E N 0.407 120.691 120.200 0.139 0.000 2.281 285 E HA 0.178 4.583 4.350 0.092 0.000 0.262 285 E C 0.757 177.442 176.600 0.142 0.000 0.933 285 E CA -1.058 55.411 56.400 0.115 0.000 0.809 285 E CB 2.375 32.130 29.700 0.092 0.000 1.242 285 E HN -0.042 8.418 8.360 0.166 0.000 0.418 286 G N 0.885 109.748 108.800 0.105 0.000 5.045 286 G HA2 -0.413 3.594 3.960 0.079 0.000 0.229 286 G HA3 -0.413 3.634 3.960 0.144 0.000 0.229 286 G C -0.726 174.236 174.900 0.104 0.000 1.440 286 G CA 0.515 45.681 45.100 0.110 0.000 0.936 286 G HN 0.196 8.533 8.290 0.078 0.000 0.690 287 L N 2.227 123.534 121.223 0.140 0.000 2.605 287 L HA -0.314 4.096 4.340 0.117 0.000 0.296 287 L C 1.173 178.071 176.870 0.047 0.000 1.255 287 L CA 0.240 55.146 54.840 0.111 0.000 0.879 287 L CB -0.021 42.119 42.059 0.136 0.000 1.124 287 L HN -0.381 7.914 8.230 0.190 0.049 0.507 288 R N 1.299 121.813 120.500 0.024 0.000 2.066 288 R HA -0.250 4.082 4.340 -0.013 0.000 0.232 288 R C 1.006 177.253 176.300 -0.088 0.000 1.131 288 R CA 1.639 57.728 56.100 -0.019 0.000 0.955 288 R CB 0.260 30.553 30.300 -0.013 0.000 0.851 288 R HN 0.378 8.674 8.270 0.043 0.000 0.432 289 K N 0.667 120.983 120.400 -0.141 0.000 2.278 289 K HA -0.137 3.990 4.320 -0.321 0.000 0.289 289 K C -0.592 175.661 176.600 -0.578 0.000 1.080 289 K CA -0.563 55.495 56.287 -0.380 0.000 0.934 289 K CB -0.014 32.218 32.500 -0.447 0.000 1.093 289 K HN -0.443 7.769 8.250 -0.063 0.000 0.459 290 R N 7.010 127.271 120.500 -0.400 0.000 2.549 290 R HA -0.231 4.033 4.340 -0.127 0.000 0.336 290 R C -0.517 175.562 176.300 -0.368 0.000 0.891 290 R CA 0.971 56.912 56.100 -0.266 0.000 1.102 290 R CB 0.067 30.271 30.300 -0.161 0.000 0.899 290 R HN 0.010 8.095 8.270 -0.308 0.000 0.407 291 W N 5.788 127.114 121.300 0.045 0.000 2.587 291 W HA 0.170 4.876 4.660 0.077 0.000 0.324 291 W C -1.964 174.594 176.519 0.065 0.000 1.040 291 W CA -1.142 56.241 57.345 0.063 0.000 1.222 291 W CB 2.237 31.733 29.460 0.061 0.000 1.381 291 W HN 0.337 8.593 8.180 0.127 0.000 0.483 292 E N 5.379 125.822 120.200 0.404 0.000 2.185 292 E HA 0.355 4.854 4.350 0.249 0.000 0.261 292 E C -1.182 175.579 176.600 0.270 0.000 0.879 292 E CA -1.366 55.209 56.400 0.291 0.000 0.756 292 E CB 2.776 32.632 29.700 0.260 0.000 1.152 292 E HN 0.443 9.110 8.360 0.511 0.000 0.416 293 G N 3.538 112.445 108.800 0.178 0.000 2.597 293 G HA2 0.749 4.800 3.960 0.050 0.000 0.317 293 G HA3 0.749 4.763 3.960 0.019 -0.042 0.317 293 G C -2.826 172.016 174.900 -0.096 0.000 1.230 293 G CA -1.498 43.633 45.100 0.051 0.000 0.996 293 G HN 0.243 8.636 8.290 0.172 0.000 0.490 294 L N -1.330 119.734 121.223 -0.266 0.000 2.381 294 L HA 0.501 4.601 4.340 -0.607 -0.124 0.268 294 L C -1.828 174.908 176.870 -0.224 0.000 0.997 294 L CA -0.769 53.759 54.840 -0.520 0.000 0.818 294 L CB 4.141 45.650 42.059 -0.916 0.000 1.310 294 L HN -0.166 7.958 8.230 -0.177 0.000 0.416 295 V N 4.720 124.534 119.914 -0.166 0.000 2.313 295 V HA 0.330 4.605 4.120 -0.020 -0.167 0.278 295 V C -0.547 175.553 176.094 0.009 0.000 1.017 295 V CA -2.009 60.264 62.300 -0.046 0.000 0.823 295 V CB -0.215 31.591 31.823 -0.028 0.000 1.010 295 V HN 0.278 8.226 8.190 -0.221 0.109 0.443 296 H N 9.221 128.275 119.070 -0.026 0.000 2.822 296 H HA -0.085 4.521 4.556 0.083 0.000 0.373 296 H C 0.947 176.293 175.328 0.031 0.000 1.223 296 H CA 1.272 57.337 56.048 0.028 0.000 1.436 296 H CB 2.852 32.621 29.762 0.012 0.000 1.439 296 H HN -0.231 8.280 8.280 0.145 -0.143 0.618 297 I N 2.631 122.930 120.570 -0.453 0.000 2.657 297 I HA -0.381 3.715 4.170 -0.124 0.000 0.261 297 I C 0.115 176.224 176.117 -0.012 0.000 1.212 297 I CA 2.038 63.214 61.300 -0.207 0.000 1.453 297 I CB 0.155 38.006 38.000 -0.248 0.000 1.092 297 I HN 0.493 7.975 8.210 -1.213 0.000 0.452 298 S N -1.606 114.198 115.700 0.173 0.000 2.527 298 S HA -0.156 4.379 4.470 0.107 0.000 0.222 298 S C 0.575 175.234 174.600 0.097 0.000 0.985 298 S CA 1.685 59.986 58.200 0.169 0.000 0.921 298 S CB 0.330 63.670 63.200 0.234 0.000 0.772 298 S HN -0.575 7.913 8.310 0.386 0.054 0.529 299 E N 1.809 122.063 120.200 0.091 0.000 2.542 299 E HA 0.181 4.557 4.350 0.043 0.000 0.224 299 E C -0.720 175.897 176.600 0.028 0.000 1.110 299 E CA -0.605 55.826 56.400 0.052 0.000 1.350 299 E CB -0.385 29.345 29.700 0.051 0.000 1.302 299 E HN -0.043 8.196 8.360 0.114 0.189 0.435 300 L N -2.842 118.394 121.223 0.021 0.000 2.658 300 L HA 0.215 4.560 4.340 0.008 0.000 0.201 300 L C -0.271 176.605 176.870 0.009 0.000 1.050 300 L CA 1.003 55.848 54.840 0.008 0.000 0.893 300 L CB 1.431 43.487 42.059 -0.005 0.000 1.503 300 L HN -0.495 7.669 8.230 0.028 0.083 0.485 301 R N -2.910 117.596 120.500 0.012 0.000 2.939 301 R HA 0.238 4.583 4.340 0.009 0.000 0.254 301 R C -1.450 174.859 176.300 0.014 0.000 1.123 301 R CA -1.289 54.817 56.100 0.011 0.000 1.020 301 R CB 2.258 32.563 30.300 0.007 0.000 1.206 301 R HN -0.454 7.825 8.270 0.014 0.000 0.491 302 R N 0.586 121.094 120.500 0.012 0.000 2.615 302 R HA -0.119 4.229 4.340 0.014 0.000 0.270 302 R C -0.343 175.965 176.300 0.014 0.000 1.081 302 R CA -0.107 56.000 56.100 0.012 0.000 1.154 302 R CB 0.637 30.943 30.300 0.009 0.000 1.063 302 R HN 0.290 8.566 8.270 0.010 0.000 0.519 303 E N 0.235 120.444 120.200 0.014 0.000 3.089 303 E HA -0.246 4.116 4.350 0.019 0.000 0.226 303 E C -0.214 176.394 176.600 0.013 0.000 1.083 303 E CA 1.312 57.721 56.400 0.015 0.000 0.938 303 E CB -0.523 29.184 29.700 0.012 0.000 0.942 303 E HN 0.251 8.618 8.360 0.013 0.000 0.549 304 G N 2.835 111.644 108.800 0.015 0.000 2.635 304 G HA2 0.222 4.188 3.960 0.011 0.000 0.194 304 G HA3 0.222 4.188 3.960 0.010 0.000 0.194 304 G C -1.947 172.961 174.900 0.014 0.000 1.198 304 G CA -0.129 44.979 45.100 0.012 0.000 0.972 304 G HN -0.437 7.865 8.290 0.018 0.000 0.520 305 R N 1.173 121.679 120.500 0.011 0.000 2.360 305 R HA 0.355 4.703 4.340 0.013 0.000 0.318 305 R C -1.265 175.039 176.300 0.007 0.000 0.950 305 R CA -0.483 55.623 56.100 0.010 0.000 0.837 305 R CB 1.155 31.461 30.300 0.009 0.000 1.165 305 R HN 0.165 8.440 8.270 0.009 0.000 0.458 306 V N 3.481 123.399 119.914 0.007 0.000 2.407 306 V HA 0.112 4.233 4.120 0.000 0.000 0.278 306 V C -0.350 175.744 176.094 -0.001 0.000 1.037 306 V CA -0.344 61.956 62.300 0.000 0.000 0.900 306 V CB 1.253 33.073 31.823 -0.005 0.000 0.983 306 V HN 0.381 8.577 8.190 0.010 0.000 0.459 307 A N 8.607 131.425 122.820 -0.003 0.000 1.823 307 A HA -0.061 4.259 4.320 0.001 0.000 0.214 307 A C -0.625 176.955 177.584 -0.007 0.000 1.225 307 A CA 1.465 53.500 52.037 -0.003 0.000 0.604 307 A CB 0.619 19.617 19.000 -0.003 0.000 0.878 307 A HN 0.377 8.525 8.150 -0.003 0.000 0.450 308 N N -3.625 115.067 118.700 -0.014 0.000 2.484 308 N HA -0.003 4.723 4.740 -0.024 0.000 0.269 308 N C -0.300 175.191 175.510 -0.032 0.000 1.237 308 N CA -1.114 51.922 53.050 -0.023 0.000 0.838 308 N CB 2.117 40.592 38.487 -0.020 0.000 1.593 308 N HN -0.635 7.738 8.380 -0.013 0.000 0.485 309 V N 0.680 120.564 119.914 -0.050 0.000 2.548 309 V HA -0.351 3.742 4.120 -0.045 0.000 0.249 309 V C 0.960 177.028 176.094 -0.044 0.000 1.055 309 V CA 1.705 63.971 62.300 -0.056 0.000 1.065 309 V CB -0.597 31.172 31.823 -0.090 0.000 0.681 309 V HN 0.721 8.875 8.190 -0.060 0.000 0.462 310 A N 0.330 123.123 122.820 -0.044 0.000 1.882 310 A HA -0.475 3.824 4.320 -0.036 0.000 0.220 310 A C 1.257 178.828 177.584 -0.022 0.000 1.253 310 A CA 3.599 55.616 52.037 -0.033 0.000 0.664 310 A CB -0.691 18.292 19.000 -0.028 0.000 0.838 310 A HN 0.388 8.488 8.150 -0.049 0.021 0.460 311 D N -3.324 117.065 120.400 -0.018 0.000 2.224 311 D HA -0.158 4.476 4.640 -0.010 0.000 0.205 311 D C 1.576 177.869 176.300 -0.011 0.000 0.965 311 D CA 2.583 56.576 54.000 -0.012 0.000 0.852 311 D CB -0.129 40.665 40.800 -0.010 0.000 0.947 311 D HN 0.066 8.424 8.370 -0.019 0.000 0.494 312 V N -0.648 119.257 119.914 -0.015 0.000 2.343 312 V HA -0.287 3.828 4.120 -0.009 0.000 0.247 312 V C 0.261 176.350 176.094 -0.009 0.000 1.051 312 V CA 3.052 65.344 62.300 -0.013 0.000 1.036 312 V CB 0.720 32.531 31.823 -0.019 0.000 0.654 312 V HN -0.722 7.324 8.190 -0.020 0.132 0.451 313 V N -11.177 108.730 119.914 -0.012 0.000 3.114 313 V HA 0.375 4.494 4.120 -0.001 0.000 0.308 313 V C -2.751 173.339 176.094 -0.006 0.000 1.168 313 V CA -1.864 60.432 62.300 -0.006 0.000 1.015 313 V CB 3.406 35.227 31.823 -0.003 0.000 1.050 313 V HN -0.039 8.140 8.190 -0.018 0.000 0.433 314 S N -0.069 115.631 115.700 -0.000 0.000 2.739 314 S HA 0.220 4.687 4.470 -0.006 0.000 0.306 314 S C -0.691 173.911 174.600 0.004 0.000 1.115 314 S CA -1.360 56.840 58.200 -0.001 0.000 0.985 314 S CB 1.901 65.101 63.200 0.001 0.000 1.133 314 S HN -0.018 8.295 8.310 0.004 0.000 0.541 315 K N 0.721 121.122 120.400 0.002 0.000 2.312 315 K HA -0.154 4.171 4.320 0.009 0.000 0.287 315 K C 0.639 177.244 176.600 0.009 0.000 1.062 315 K CA 0.770 57.059 56.287 0.005 0.000 0.934 315 K CB -0.006 32.493 32.500 -0.002 0.000 1.027 315 K HN 0.186 8.435 8.250 -0.002 0.000 0.478 316 G N 6.326 115.135 108.800 0.015 0.000 2.160 316 G HA2 -0.491 3.537 3.960 0.022 0.000 0.244 316 G HA3 -0.491 3.476 3.960 0.012 0.000 0.244 316 G C -1.591 173.320 174.900 0.018 0.000 1.022 316 G CA 0.008 45.118 45.100 0.017 0.000 0.741 316 G HN 0.648 8.852 8.290 0.020 0.098 0.508 317 Q N 0.014 119.825 119.800 0.019 0.000 2.257 317 Q HA 0.106 4.455 4.340 0.016 0.000 0.255 317 Q C -1.034 174.981 176.000 0.025 0.000 0.920 317 Q CA -1.521 54.293 55.803 0.018 0.000 0.927 317 Q CB 2.097 30.844 28.738 0.014 0.000 1.229 317 Q HN -0.700 7.555 8.270 0.021 0.027 0.433 318 R N 4.809 125.324 120.500 0.024 0.000 2.401 318 R HA 0.065 4.545 4.340 0.035 -0.119 0.299 318 R C -0.955 175.362 176.300 0.029 0.000 1.064 318 R CA 0.128 56.246 56.100 0.029 0.000 1.000 318 R CB 0.058 30.373 30.300 0.026 0.000 0.973 318 R HN 0.368 8.650 8.270 0.020 0.000 0.438 319 V N -2.822 117.113 119.914 0.036 0.000 3.114 319 V HA 0.532 4.758 4.120 0.027 -0.090 0.308 319 V C -1.842 174.277 176.094 0.043 0.000 1.168 319 V CA -2.766 59.554 62.300 0.034 0.000 1.015 319 V CB 4.535 36.378 31.823 0.032 0.000 1.050 319 V HN 0.844 8.948 8.190 0.043 0.112 0.433 320 K N 2.080 122.503 120.400 0.038 0.000 2.235 320 K HA 0.374 4.729 4.320 0.057 0.000 0.266 320 K C -0.862 175.768 176.600 0.050 0.000 0.980 320 K CA -0.655 55.659 56.287 0.045 0.000 0.849 320 K CB 1.297 33.815 32.500 0.031 0.000 1.098 320 K HN -0.368 8.157 8.250 0.030 -0.257 0.445 321 V N -1.353 118.604 119.914 0.071 0.000 3.141 321 V HA 1.037 5.347 4.120 0.052 -0.159 0.312 321 V C -2.049 174.104 176.094 0.097 0.000 1.157 321 V CA -3.885 58.456 62.300 0.070 0.000 1.041 321 V CB 4.161 36.022 31.823 0.064 0.000 1.071 321 V HN 0.371 8.615 8.190 0.090 0.000 0.441 322 K N 0.069 120.518 120.400 0.081 0.000 2.316 322 K HA 0.395 4.888 4.320 0.158 -0.078 0.251 322 K C -1.115 175.533 176.600 0.081 0.000 0.934 322 K CA -2.151 54.197 56.287 0.102 0.000 0.802 322 K CB 3.994 36.534 32.500 0.067 0.000 1.171 322 K HN 0.009 8.294 8.250 0.058 0.000 0.426 323 V N 7.394 127.369 119.914 0.102 0.000 2.381 323 V HA -0.119 4.149 4.120 -0.000 -0.148 0.257 323 V C -0.030 176.077 176.094 0.022 0.000 1.057 323 V CA 1.765 64.082 62.300 0.030 0.000 1.013 323 V CB -1.344 30.471 31.823 -0.014 0.000 1.069 323 V HN 0.492 8.790 8.190 0.181 0.000 0.484 324 L N 8.183 129.409 121.223 0.004 0.000 1.993 324 L HA -0.202 4.142 4.340 0.007 0.000 0.206 324 L C -0.272 176.595 176.870 -0.006 0.000 1.074 324 L CA 3.091 57.931 54.840 -0.002 0.000 0.746 324 L CB 0.609 42.660 42.059 -0.013 0.000 0.896 324 L HN -0.470 7.758 8.230 -0.005 0.000 0.435 325 S N -6.923 108.767 115.700 -0.017 0.000 2.535 325 S HA 0.072 4.549 4.470 0.012 0.000 0.272 325 S C -2.334 172.260 174.600 -0.010 0.000 1.149 325 S CA -0.568 57.626 58.200 -0.009 0.000 0.888 325 S CB 1.757 64.940 63.200 -0.028 0.000 1.110 325 S HN -0.655 7.636 8.310 -0.031 0.000 0.463 326 F N 6.037 125.891 119.950 -0.160 0.000 2.493 326 F HA 0.917 5.451 4.527 -0.267 -0.167 0.329 326 F C -1.164 174.531 175.800 -0.175 0.000 1.126 326 F CA -1.296 56.565 58.000 -0.233 0.000 0.937 326 F CB 3.417 42.227 39.000 -0.316 0.000 1.146 326 F HN 0.152 8.521 8.300 0.115 0.000 0.442 327 T N 9.511 123.644 114.554 -0.701 0.000 3.170 327 T HA 0.284 4.535 4.350 -0.165 0.000 0.315 327 T C -0.082 174.285 174.700 -0.555 0.000 0.967 327 T CA -0.714 61.138 62.100 -0.413 0.000 1.024 327 T CB 1.380 70.131 68.868 -0.195 0.000 1.018 327 T HN 0.709 8.353 8.240 -0.992 0.000 0.449 328 G N 8.697 117.261 108.800 -0.393 0.000 2.665 328 G HA2 -0.399 3.544 3.960 -0.028 0.000 0.326 328 G HA3 -0.399 3.483 3.960 -0.131 0.000 0.326 328 G C -0.511 174.194 174.900 -0.325 0.000 1.231 328 G CA 1.933 46.904 45.100 -0.215 0.000 0.992 328 G HN 0.445 8.630 8.290 -0.175 0.000 0.549 329 T N 0.553 115.007 114.554 -0.167 0.000 3.284 329 T HA -0.065 4.319 4.350 0.057 0.000 0.249 329 T C -0.876 173.737 174.700 -0.145 0.000 0.944 329 T CA -0.709 61.357 62.100 -0.058 0.000 0.919 329 T CB -0.565 68.330 68.868 0.044 0.000 1.089 329 T HN 0.094 8.261 8.240 -0.122 0.000 0.576 330 K N 2.449 122.623 120.400 -0.378 0.000 2.613 330 K HA 0.258 4.475 4.320 -0.173 0.000 0.248 330 K C -1.916 174.402 176.600 -0.471 0.000 0.959 330 K CA -0.308 55.792 56.287 -0.312 0.000 0.855 330 K CB 3.105 35.465 32.500 -0.234 0.000 1.143 330 K HN -0.389 7.304 8.250 -0.618 0.186 0.437 331 T N 6.768 121.137 114.554 -0.309 0.000 2.833 331 T HA 0.443 4.590 4.350 -0.337 0.000 0.297 331 T C -0.890 173.730 174.700 -0.134 0.000 1.015 331 T CA -0.202 61.734 62.100 -0.273 0.000 0.963 331 T CB 1.326 70.041 68.868 -0.255 0.000 0.955 331 T HN 0.363 8.499 8.240 -0.174 0.000 0.449 332 S N 6.984 122.615 115.700 -0.114 0.000 2.616 332 S HA 0.265 4.689 4.470 -0.077 0.000 0.277 332 S C -1.036 173.537 174.600 -0.045 0.000 1.234 332 S CA 0.101 58.257 58.200 -0.074 0.000 1.028 332 S CB 1.384 64.543 63.200 -0.067 0.000 0.988 332 S HN 0.063 8.297 8.310 -0.127 0.000 0.522 333 L N 1.687 122.892 121.223 -0.030 0.000 2.472 333 L HA 0.632 5.208 4.340 0.004 -0.234 0.260 333 L C -1.606 175.266 176.870 0.003 0.000 0.963 333 L CA -0.697 54.140 54.840 -0.005 0.000 0.829 333 L CB 4.515 46.577 42.059 0.006 0.000 1.348 333 L HN 0.171 8.378 8.230 -0.039 0.000 0.408 334 S N -0.219 115.492 115.700 0.017 0.000 2.503 334 S HA 0.433 4.913 4.470 0.016 0.000 0.301 334 S C -0.694 173.921 174.600 0.025 0.000 1.087 334 S CA -1.108 57.103 58.200 0.019 0.000 1.042 334 S CB 2.511 65.722 63.200 0.018 0.000 1.043 334 S HN 0.014 8.339 8.310 0.026 0.000 0.489 335 M N 4.629 124.241 119.600 0.021 0.000 2.906 335 M HA 0.221 4.717 4.480 0.026 0.000 0.252 335 M C 1.989 178.300 176.300 0.019 0.000 1.359 335 M CA 2.293 57.605 55.300 0.021 0.000 1.239 335 M CB 2.054 34.664 32.600 0.017 0.000 1.229 335 M HN 0.207 8.509 8.290 0.020 0.000 0.547 336 K N -0.665 119.745 120.400 0.017 0.000 2.160 336 K HA -0.312 4.016 4.320 0.013 0.000 0.206 336 K C 0.466 177.075 176.600 0.015 0.000 1.047 336 K CA 2.864 59.160 56.287 0.015 0.000 0.930 336 K CB -0.427 32.083 32.500 0.016 0.000 0.720 336 K HN -0.723 7.537 8.250 0.018 0.000 0.450 337 D N -1.961 118.449 120.400 0.016 0.000 2.178 337 D HA -0.164 4.484 4.640 0.013 0.000 0.202 337 D C -0.373 175.936 176.300 0.016 0.000 0.974 337 D CA 3.558 57.567 54.000 0.016 0.000 0.841 337 D CB 0.223 41.033 40.800 0.017 0.000 0.953 337 D HN 0.046 8.404 8.370 0.018 0.023 0.478 338 V N -1.190 118.736 119.914 0.019 0.000 2.318 338 V HA 0.073 4.372 4.120 0.015 -0.170 0.271 338 V C -0.917 175.186 176.094 0.015 0.000 1.030 338 V CA -0.787 61.525 62.300 0.019 0.000 0.844 338 V CB 0.639 32.478 31.823 0.027 0.000 1.015 338 V HN -0.649 7.424 8.190 0.021 0.130 0.460 339 D N 7.444 127.850 120.400 0.010 0.000 2.583 339 D HA -0.231 4.414 4.640 0.009 0.000 0.232 339 D C 0.333 176.638 176.300 0.009 0.000 1.128 339 D CA 1.317 55.322 54.000 0.008 0.000 0.859 339 D CB 1.541 42.344 40.800 0.005 0.000 1.169 339 D HN -0.369 8.007 8.370 0.009 0.000 0.481 340 Q N 4.196 124.002 119.800 0.010 0.000 2.292 340 Q HA -0.041 4.306 4.340 0.013 0.000 0.247 340 Q C -0.723 175.282 176.000 0.008 0.000 0.911 340 Q CA 0.399 56.209 55.803 0.010 0.000 0.948 340 Q CB -1.714 27.030 28.738 0.010 0.000 1.093 340 Q HN 0.505 8.781 8.270 0.009 0.000 0.428 341 E N -1.175 119.029 120.200 0.006 0.000 3.441 341 E HA 0.095 4.448 4.350 0.005 0.000 0.195 341 E C 0.327 176.929 176.600 0.003 0.000 1.172 341 E CA 1.326 57.728 56.400 0.004 0.000 1.457 341 E CB 1.343 31.045 29.700 0.003 0.000 1.388 341 E HN -0.311 7.930 8.360 0.006 0.123 0.551 342 T N -2.097 112.458 114.554 0.001 0.000 2.975 342 T HA 0.227 4.576 4.350 -0.002 0.000 0.257 342 T C 0.550 175.248 174.700 -0.003 0.000 1.003 342 T CA -0.289 61.810 62.100 -0.002 0.000 0.932 342 T CB 1.474 70.340 68.868 -0.003 0.000 1.087 342 T HN -0.169 8.072 8.240 0.002 0.000 0.512 343 G N 1.047 109.847 108.800 -0.000 0.000 2.149 343 G HA2 -0.346 3.737 3.960 0.006 0.000 0.235 343 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.235 343 G C -1.095 173.802 174.900 -0.004 0.000 1.018 343 G CA 0.201 45.300 45.100 -0.000 0.000 0.728 343 G HN -0.738 7.554 8.290 0.002 0.000 0.508 344 E N -0.223 119.976 120.200 -0.003 0.000 2.374 344 E HA 0.013 4.359 4.350 -0.008 0.000 0.260 344 E C -1.067 175.533 176.600 -0.000 0.000 1.101 344 E CA -1.125 55.273 56.400 -0.004 0.000 0.907 344 E CB 1.274 30.972 29.700 -0.003 0.000 1.014 344 E HN -0.430 7.929 8.360 -0.001 0.000 0.427 345 D N 2.604 123.004 120.400 -0.001 0.000 2.344 345 D HA -0.066 4.578 4.640 0.006 0.000 0.253 345 D C -0.161 176.141 176.300 0.004 0.000 1.255 345 D CA 0.393 54.394 54.000 0.003 0.000 0.894 345 D CB -0.389 40.412 40.800 0.002 0.000 1.067 345 D HN 0.237 8.604 8.370 -0.004 0.000 0.492 346 L N 3.156 124.383 121.223 0.006 0.000 2.805 346 L HA 0.150 4.493 4.340 0.004 0.000 0.237 346 L C -0.988 175.885 176.870 0.006 0.000 1.252 346 L CA -0.327 54.516 54.840 0.006 0.000 1.064 346 L CB -0.727 41.336 42.059 0.007 0.000 1.361 346 L HN -0.030 8.205 8.230 0.008 0.000 0.474 347 N N -1.037 117.666 118.700 0.006 0.000 2.851 347 N HA 0.347 5.091 4.740 0.005 0.000 0.248 347 N C -0.873 174.639 175.510 0.004 0.000 1.221 347 N CA -2.771 50.282 53.050 0.006 0.000 0.847 347 N CB 0.555 39.047 38.487 0.008 0.000 1.150 347 N HN -0.362 8.220 8.380 0.006 -0.198 0.507 348 P HA -0.024 4.397 4.420 0.002 0.000 0.217 348 P C -0.642 176.659 177.300 0.002 0.000 1.151 348 P CA 0.839 63.940 63.100 0.002 0.000 0.828 348 P CB 0.676 32.377 31.700 0.002 0.000 0.788 349 N N -1.021 117.680 118.700 0.002 0.000 2.287 349 N HA 0.058 4.799 4.740 0.001 0.000 0.289 349 N C -2.014 173.496 175.510 0.001 0.000 1.066 349 N CA 0.071 53.122 53.050 0.001 0.000 0.841 349 N CB 1.826 40.313 38.487 0.001 0.000 1.599 349 N HN -0.128 8.253 8.380 0.002 0.000 0.476 350 R N 1.704 122.204 120.500 0.000 0.000 2.664 350 R HA 0.126 4.466 4.340 -0.001 0.000 0.266 350 R C -1.756 174.543 176.300 -0.002 0.000 1.046 350 R CA 0.059 56.158 56.100 -0.001 0.000 0.885 350 R CB 1.951 32.251 30.300 0.001 0.000 1.254 350 R HN 0.294 8.564 8.270 0.000 0.000 0.465 351 R N 3.197 123.695 120.500 -0.004 0.000 2.686 351 R HA 0.343 4.681 4.340 -0.004 0.000 0.283 351 R C -0.373 175.923 176.300 -0.007 0.000 0.978 351 R CA -0.527 55.570 56.100 -0.005 0.000 0.897 351 R CB 1.869 32.166 30.300 -0.005 0.000 1.192 351 R HN 0.385 8.653 8.270 -0.004 0.000 0.457 352 R N 2.848 123.344 120.500 -0.007 0.000 2.862 352 R HA -0.131 4.203 4.340 -0.010 0.000 0.267 352 R C 0.206 176.499 176.300 -0.013 0.000 0.995 352 R CA 0.708 56.802 56.100 -0.010 0.000 1.140 352 R CB 0.383 30.678 30.300 -0.009 0.000 1.031 352 R HN 0.286 8.552 8.270 -0.006 0.000 0.459 353 N N -0.917 117.773 118.700 -0.017 0.000 2.646 353 N HA -0.086 4.643 4.740 -0.018 0.000 0.214 353 N C -0.832 174.666 175.510 -0.021 0.000 1.042 353 N CA 0.863 53.901 53.050 -0.020 0.000 0.925 353 N CB 0.773 39.244 38.487 -0.027 0.000 1.383 353 N HN -0.092 8.277 8.380 -0.017 0.000 0.439 354 L N 0.582 121.792 121.223 -0.022 0.000 2.518 354 L HA 0.314 4.643 4.340 -0.018 0.000 0.257 354 L C -1.343 175.515 176.870 -0.019 0.000 0.980 354 L CA -0.296 54.532 54.840 -0.021 0.000 0.837 354 L CB 1.618 43.662 42.059 -0.026 0.000 1.410 354 L HN -0.553 7.663 8.230 -0.023 0.000 0.410 355 V N 0.000 119.904 119.914 -0.016 0.000 2.409 355 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 355 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 355 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 355 V HN 0.000 8.181 8.190 -0.016 0.000 0.556