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 2kqm_1_B DATA FIRST_RESID 201 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS NYLNWYQQKP GKAPKLLIYD DATA SEQUENCE ASNLETGVPS RFSGSGSGTD FTFTISSLQP EDIATYHcQQ YDNLPYTFGQ DATA SEQUENCE GTKLEIKR 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 201 D HA 0.000 4.658 4.640 0.030 0.000 0.175 201 D C 0.000 176.319 176.300 0.031 0.000 2.045 201 D CA 0.000 54.014 54.000 0.023 0.000 0.868 201 D CB 0.000 40.811 40.800 0.019 0.000 0.688 202 I N 1.645 122.241 120.570 0.043 0.000 2.359 202 I HA 0.277 4.468 4.170 0.035 0.000 0.294 202 I C -1.589 174.547 176.117 0.032 0.000 0.987 202 I CA -0.860 60.463 61.300 0.039 0.000 1.225 202 I CB 1.899 39.925 38.000 0.044 0.000 1.366 202 I HN 0.291 8.535 8.210 0.057 0.000 0.466 203 Q N 6.871 126.689 119.800 0.031 0.000 2.241 203 Q HA 0.284 4.641 4.340 0.027 0.000 0.254 203 Q C -1.567 174.450 176.000 0.028 0.000 0.917 203 Q CA -0.881 54.940 55.803 0.029 0.000 0.919 203 Q CB 2.971 31.728 28.738 0.032 0.000 1.237 203 Q HN 0.649 8.939 8.270 0.033 0.000 0.434 204 M N 5.870 125.480 119.600 0.017 0.000 2.036 204 M HA 0.481 5.167 4.480 0.030 -0.189 0.337 204 M C -0.184 176.144 176.300 0.046 0.000 1.012 204 M CA -2.679 52.628 55.300 0.011 0.000 0.962 204 M CB -0.347 32.212 32.600 -0.068 0.000 1.423 204 M HN 0.422 8.723 8.290 0.018 0.000 0.405 205 T N 8.076 122.672 114.554 0.069 0.000 2.780 205 T HA 0.198 4.594 4.350 0.077 0.000 0.294 205 T C -1.555 173.213 174.700 0.112 0.000 0.949 205 T CA 0.535 62.685 62.100 0.082 0.000 1.074 205 T CB 0.541 69.453 68.868 0.073 0.000 0.910 205 T HN 1.014 9.200 8.240 0.073 0.097 0.501 206 Q N 7.223 127.098 119.800 0.124 0.000 2.333 206 Q HA 0.782 5.430 4.340 0.182 -0.199 0.267 206 Q C -1.380 174.702 176.000 0.136 0.000 1.012 206 Q CA -1.140 54.760 55.803 0.161 0.000 0.824 206 Q CB 3.414 32.273 28.738 0.202 0.000 1.290 206 Q HN 0.497 8.834 8.270 0.112 0.000 0.449 207 S N 2.685 118.467 115.700 0.137 0.000 2.575 207 S HA 0.530 5.147 4.470 0.102 -0.085 0.278 207 S C -2.748 171.920 174.600 0.113 0.000 1.139 207 S CA -3.190 55.075 58.200 0.109 0.000 0.954 207 S CB 2.625 65.876 63.200 0.086 0.000 1.054 207 S HN 0.627 9.032 8.310 0.159 0.000 0.483 208 P HA 0.265 4.730 4.420 0.075 0.000 0.272 208 P C 0.451 177.811 177.300 0.100 0.000 1.223 208 P CA -0.182 62.969 63.100 0.085 0.000 0.784 208 P CB 1.642 33.384 31.700 0.070 0.000 0.923 209 S N 0.128 115.881 115.700 0.089 0.000 2.481 209 S HA -0.237 4.300 4.470 0.112 0.000 0.231 209 S C -0.835 173.822 174.600 0.096 0.000 0.996 209 S CA 2.251 60.508 58.200 0.095 0.000 0.942 209 S CB 0.277 63.524 63.200 0.078 0.000 0.768 209 S HN 0.607 8.963 8.310 0.076 0.000 0.520 210 S N 0.231 115.982 115.700 0.085 0.000 2.543 210 S HA 0.324 5.083 4.470 0.098 -0.230 0.271 210 S C -1.869 172.775 174.600 0.073 0.000 1.148 210 S CA -0.148 58.102 58.200 0.082 0.000 0.914 210 S CB 3.445 66.685 63.200 0.067 0.000 1.096 210 S HN -0.888 7.423 8.310 0.078 0.046 0.471 211 L N 3.694 124.963 121.223 0.076 0.000 2.436 211 L HA 0.463 4.834 4.340 0.050 0.000 0.268 211 L C -2.441 174.461 176.870 0.053 0.000 0.974 211 L CA -0.471 54.405 54.840 0.060 0.000 0.826 211 L CB 3.805 45.901 42.059 0.061 0.000 1.291 211 L HN 1.199 9.369 8.230 0.089 0.114 0.406 212 S N 6.659 122.382 115.700 0.038 0.000 2.449 212 S HA 0.866 5.530 4.470 0.040 -0.170 0.310 212 S C -1.697 172.913 174.600 0.018 0.000 1.096 212 S CA -0.893 57.326 58.200 0.032 0.000 1.095 212 S CB 1.523 64.740 63.200 0.029 0.000 1.007 212 S HN 0.386 8.716 8.310 0.034 0.000 0.474 213 A N 4.101 126.928 122.820 0.012 0.000 2.498 213 A HA 0.517 4.833 4.320 -0.006 0.000 0.298 213 A C -2.339 175.241 177.584 -0.006 0.000 1.075 213 A CA -1.425 50.609 52.037 -0.004 0.000 0.714 213 A CB 3.425 22.413 19.000 -0.020 0.000 1.299 213 A HN 0.934 8.996 8.150 0.021 0.100 0.407 214 S N -0.382 115.309 115.700 -0.014 0.000 2.614 214 S HA 0.231 4.873 4.470 -0.007 -0.176 0.265 214 S C 0.604 175.190 174.600 -0.024 0.000 1.303 214 S CA -1.133 57.059 58.200 -0.015 0.000 1.000 214 S CB 0.784 63.974 63.200 -0.016 0.000 0.935 214 S HN -0.118 8.181 8.310 -0.019 0.000 0.551 215 V N 2.658 122.560 119.914 -0.020 0.000 2.493 215 V HA -0.502 3.725 4.120 -0.030 -0.125 0.292 215 V C 1.599 177.668 176.094 -0.041 0.000 1.016 215 V CA 2.605 64.888 62.300 -0.028 0.000 1.097 215 V CB -1.070 30.741 31.823 -0.019 0.000 0.947 215 V HN 0.387 8.569 8.190 -0.014 0.000 0.479 216 G N 7.610 116.375 108.800 -0.059 0.000 2.195 216 G HA2 -0.407 3.502 3.960 -0.085 0.000 0.246 216 G HA3 -0.407 3.518 3.960 -0.059 0.000 0.246 216 G C -0.585 174.268 174.900 -0.079 0.000 0.984 216 G CA -0.404 44.654 45.100 -0.071 0.000 0.633 216 G HN 0.678 8.814 8.290 -0.064 0.115 0.525 217 D N 1.034 121.391 120.400 -0.072 0.000 2.339 217 D HA 0.037 4.636 4.640 -0.068 0.000 0.245 217 D C -0.855 175.384 176.300 -0.102 0.000 1.115 217 D CA -0.541 53.415 54.000 -0.073 0.000 0.917 217 D CB 1.998 42.766 40.800 -0.054 0.000 1.192 217 D HN -0.231 7.936 8.370 -0.063 0.166 0.428 218 R N 2.788 123.226 120.500 -0.104 0.000 2.205 218 R HA 0.352 4.896 4.340 -0.171 -0.307 0.342 218 R C -0.528 175.694 176.300 -0.130 0.000 1.058 218 R CA -0.364 55.655 56.100 -0.136 0.000 0.904 218 R CB 0.102 30.326 30.300 -0.128 0.000 1.089 218 R HN 0.041 8.260 8.270 -0.085 0.000 0.471 219 V N 7.744 127.562 119.914 -0.160 0.000 2.715 219 V HA -0.065 4.003 4.120 -0.086 0.000 0.299 219 V C -0.727 175.277 176.094 -0.151 0.000 1.054 219 V CA 0.758 62.977 62.300 -0.133 0.000 1.077 219 V CB 1.131 32.870 31.823 -0.141 0.000 0.972 219 V HN 0.642 8.713 8.190 -0.197 0.000 0.484 220 T N 7.939 122.444 114.554 -0.082 0.000 2.890 220 T HA 0.590 5.049 4.350 -0.113 -0.177 0.295 220 T C -1.112 173.596 174.700 0.014 0.000 0.993 220 T CA -0.271 61.793 62.100 -0.060 0.000 0.979 220 T CB 1.373 70.216 68.868 -0.043 0.000 0.967 220 T HN -0.061 8.150 8.240 -0.049 0.000 0.441 221 I N 8.156 128.760 120.570 0.056 0.000 2.406 221 I HA 0.199 4.444 4.170 0.124 0.000 0.290 221 I C -1.648 174.591 176.117 0.203 0.000 0.999 221 I CA -1.171 60.210 61.300 0.135 0.000 1.124 221 I CB 2.324 40.417 38.000 0.155 0.000 1.289 221 I HN 1.268 9.377 8.210 0.020 0.112 0.441 222 T N 5.271 119.953 114.554 0.214 0.000 2.771 222 T HA 0.784 5.537 4.350 0.302 -0.221 0.281 222 T C -1.443 173.436 174.700 0.300 0.000 0.982 222 T CA -2.238 60.010 62.100 0.247 0.000 0.978 222 T CB 0.717 69.675 68.868 0.151 0.000 0.930 222 T HN 0.099 8.444 8.240 0.176 0.000 0.447 223 c N 6.775 125.608 118.600 0.388 0.000 2.455 223 c HA 0.902 5.839 4.570 0.247 -0.219 0.320 223 c C -2.088 172.180 174.090 0.296 0.000 1.226 223 c CA -2.286 54.237 56.329 0.323 0.000 1.569 223 c CB 2.666 45.353 42.510 0.296 0.000 2.200 223 c HN 1.126 9.517 8.230 0.459 0.114 0.491 224 Q N 6.762 126.680 119.800 0.197 0.000 2.333 224 Q HA 0.881 5.562 4.340 0.168 -0.240 0.268 224 Q C -0.684 175.404 176.000 0.147 0.000 1.007 224 Q CA -1.879 54.018 55.803 0.157 0.000 0.810 224 Q CB 2.315 31.107 28.738 0.091 0.000 1.264 224 Q HN 1.045 9.292 8.270 0.160 0.120 0.452 225 A N 5.839 128.771 122.820 0.188 0.000 2.327 225 A HA 0.612 5.177 4.320 0.096 -0.188 0.283 225 A C 0.029 177.664 177.584 0.084 0.000 1.127 225 A CA -2.130 49.992 52.037 0.141 0.000 0.810 225 A CB 1.032 20.165 19.000 0.223 0.000 1.066 225 A HN 0.792 8.961 8.150 0.233 0.121 0.492 226 S N -0.031 115.705 115.700 0.060 0.000 2.453 226 S HA -0.284 4.210 4.470 0.040 0.000 0.231 226 S C 0.212 174.836 174.600 0.039 0.000 1.005 226 S CA 1.874 60.100 58.200 0.043 0.000 0.949 226 S CB 0.281 63.502 63.200 0.036 0.000 0.774 226 S HN 0.285 8.628 8.310 0.055 0.000 0.510 227 Q N -1.408 118.421 119.800 0.049 0.000 2.416 227 Q HA 0.127 4.487 4.340 0.033 0.000 0.281 227 Q C -2.383 173.652 176.000 0.059 0.000 1.067 227 Q CA -1.717 54.112 55.803 0.044 0.000 0.809 227 Q CB 3.115 31.877 28.738 0.040 0.000 1.418 227 Q HN -0.799 7.459 8.270 0.061 0.049 0.411 228 D N 3.514 123.941 120.400 0.045 0.000 2.346 228 D HA -0.107 4.692 4.640 0.059 -0.124 0.260 228 D C 0.591 176.936 176.300 0.074 0.000 1.252 228 D CA 1.540 55.570 54.000 0.051 0.000 0.895 228 D CB 0.053 40.865 40.800 0.020 0.000 1.097 228 D HN 0.262 8.652 8.370 0.033 0.000 0.489 229 I N -0.111 120.530 120.570 0.117 0.000 3.904 229 I HA 0.158 4.379 4.170 0.085 0.000 0.333 229 I C 0.126 176.301 176.117 0.097 0.000 1.361 229 I CA -0.458 60.901 61.300 0.098 0.000 1.116 229 I CB 0.111 38.134 38.000 0.038 0.000 1.028 229 I HN 0.285 8.508 8.210 0.176 0.092 0.398 230 S N 0.662 116.401 115.700 0.065 0.000 3.426 230 S HA -0.339 4.100 4.470 -0.052 0.000 0.630 230 S C -0.412 174.154 174.600 -0.056 0.000 2.670 230 S CA 1.701 59.859 58.200 -0.070 0.000 3.374 230 S CB -0.103 62.972 63.200 -0.208 0.000 0.296 230 S HN -0.076 8.185 8.310 0.074 0.093 1.445 231 N N 1.019 119.531 118.700 -0.314 0.000 2.314 231 N HA 0.003 4.866 4.740 0.205 0.000 0.200 231 N C -0.754 174.593 175.510 -0.272 0.000 1.135 231 N CA 0.649 53.612 53.050 -0.144 0.000 0.835 231 N CB -0.551 37.846 38.487 -0.151 0.000 0.989 231 N HN 0.199 8.236 8.380 -0.572 0.000 0.478 232 Y N 0.023 120.186 120.300 -0.230 0.000 2.594 232 Y HA -0.039 4.262 4.550 -0.416 0.000 0.344 232 Y C -1.617 173.862 175.900 -0.702 0.000 1.185 232 Y CA 0.234 57.928 58.100 -0.677 0.000 1.565 232 Y CB -2.568 35.170 38.460 -1.203 0.000 1.415 232 Y HN -0.670 7.218 8.280 -0.493 0.097 0.488 233 L N 3.887 124.977 121.223 -0.222 0.000 2.455 233 L HA 0.609 4.821 4.340 -0.448 -0.141 0.264 233 L C -2.390 174.386 176.870 -0.156 0.000 0.968 233 L CA -1.032 53.581 54.840 -0.379 0.000 0.827 233 L CB 4.358 45.929 42.059 -0.813 0.000 1.317 233 L HN -0.409 7.809 8.230 -0.019 0.000 0.407 234 N N 4.461 123.015 118.700 -0.243 0.000 2.370 234 N HA 0.706 5.586 4.740 -0.075 -0.184 0.303 234 N C -1.722 173.546 175.510 -0.404 0.000 1.103 234 N CA -0.652 52.282 53.050 -0.192 0.000 0.848 234 N CB 4.021 42.470 38.487 -0.063 0.000 1.235 234 N HN 0.352 8.658 8.380 -0.319 -0.117 0.496 235 W N -0.155 121.028 121.300 -0.195 0.000 2.532 235 W HA 0.266 4.995 4.660 -0.096 -0.126 0.321 235 W C -1.320 175.019 176.519 -0.300 0.000 1.037 235 W CA -1.208 56.026 57.345 -0.185 0.000 1.220 235 W CB 2.382 31.723 29.460 -0.200 0.000 1.361 235 W HN 0.935 8.994 8.180 -0.017 0.111 0.468 236 Y N 0.797 121.213 120.300 0.193 0.000 2.485 236 Y HA 0.692 5.503 4.550 0.089 -0.208 0.345 236 Y C -1.548 174.330 175.900 -0.037 0.000 0.998 236 Y CA -1.789 56.400 58.100 0.148 0.000 1.059 236 Y CB 4.444 43.109 38.460 0.341 0.000 1.234 236 Y HN 0.591 9.147 8.280 0.460 0.000 0.461 237 Q N 1.609 121.374 119.800 -0.058 0.000 2.348 237 Q HA 0.425 4.318 4.340 -0.951 -0.123 0.265 237 Q C -1.915 173.929 176.000 -0.260 0.000 0.998 237 Q CA -1.327 54.184 55.803 -0.486 0.000 0.831 237 Q CB 3.096 31.545 28.738 -0.482 0.000 1.251 237 Q HN 1.023 9.199 8.270 0.043 0.119 0.456 238 Q N 8.156 127.748 119.800 -0.346 0.000 2.327 238 Q HA 0.399 4.696 4.340 -0.073 0.000 0.270 238 Q C -2.465 173.435 176.000 -0.166 0.000 1.022 238 Q CA -1.790 53.916 55.803 -0.162 0.000 0.773 238 Q CB 3.499 32.202 28.738 -0.058 0.000 1.251 238 Q HN 1.104 8.919 8.270 -0.564 0.116 0.457 239 K N 5.877 126.219 120.400 -0.097 0.000 2.318 239 K HA 0.547 4.824 4.320 -0.072 0.000 0.249 239 K C -2.418 174.162 176.600 -0.033 0.000 0.942 239 K CA -3.720 52.528 56.287 -0.065 0.000 0.808 239 K CB 0.486 32.956 32.500 -0.050 0.000 1.189 239 K HN 0.277 8.484 8.250 -0.071 0.000 0.428 240 P HA -0.109 4.303 4.420 -0.014 0.000 0.262 240 P C 0.670 177.965 177.300 -0.009 0.000 1.199 240 P CA 1.449 64.541 63.100 -0.012 0.000 0.763 240 P CB -0.649 31.048 31.700 -0.005 0.000 0.790 241 G N 2.456 111.250 108.800 -0.010 0.000 2.176 241 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.232 241 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.232 241 G C -1.118 173.779 174.900 -0.006 0.000 0.986 241 G CA -0.287 44.809 45.100 -0.007 0.000 0.643 241 G HN 0.350 8.633 8.290 -0.013 0.000 0.522 242 K N 0.371 120.765 120.400 -0.009 0.000 2.395 242 K HA 0.244 4.563 4.320 -0.002 0.000 0.247 242 K C -1.256 175.340 176.600 -0.007 0.000 0.973 242 K CA -1.428 54.856 56.287 -0.005 0.000 0.828 242 K CB 3.077 35.575 32.500 -0.002 0.000 1.272 242 K HN -0.214 7.958 8.250 -0.013 0.070 0.439 243 A N 1.937 124.758 122.820 0.003 0.000 2.322 243 A HA 0.311 4.623 4.320 -0.013 0.000 0.269 243 A C -1.987 175.618 177.584 0.036 0.000 1.094 243 A CA -1.615 50.426 52.037 0.006 0.000 0.807 243 A CB -0.565 18.442 19.000 0.012 0.000 1.047 243 A HN 0.202 8.357 8.150 0.007 0.000 0.487 244 P HA -0.156 4.570 4.420 0.124 -0.231 0.261 244 P C -1.708 175.775 177.300 0.305 0.000 1.203 244 P CA -0.366 62.833 63.100 0.164 0.000 0.767 244 P CB 0.256 32.034 31.700 0.131 0.000 0.785 245 K N 5.108 125.639 120.400 0.218 0.000 2.159 245 K HA 0.238 4.670 4.320 0.185 0.000 0.266 245 K C -1.352 175.275 176.600 0.045 0.000 0.975 245 K CA -1.513 54.861 56.287 0.145 0.000 0.865 245 K CB 2.710 35.232 32.500 0.036 0.000 1.087 245 K HN 0.654 8.870 8.250 0.119 0.106 0.446 246 L N 6.955 128.104 121.223 -0.124 0.000 2.349 246 L HA 0.394 4.438 4.340 -0.838 -0.207 0.275 246 L C -0.617 176.113 176.870 -0.234 0.000 1.115 246 L CA 0.465 55.007 54.840 -0.497 0.000 0.820 246 L CB 1.052 42.749 42.059 -0.604 0.000 1.135 246 L HN 0.514 8.739 8.230 -0.008 0.000 0.445 247 L N 4.694 125.785 121.223 -0.220 0.000 2.445 247 L HA 0.233 4.486 4.340 -0.146 0.000 0.207 247 L C -0.582 176.274 176.870 -0.024 0.000 1.053 247 L CA 0.608 55.361 54.840 -0.145 0.000 0.841 247 L CB 1.144 43.046 42.059 -0.262 0.000 1.074 247 L HN 1.098 9.057 8.230 -0.271 0.109 0.479 248 I N -4.831 115.747 120.570 0.013 0.000 2.619 248 I HA 0.419 4.712 4.170 -0.099 -0.182 0.292 248 I C -1.017 175.103 176.117 0.005 0.000 1.100 248 I CA -0.705 60.608 61.300 0.021 0.000 1.043 248 I CB 3.860 42.005 38.000 0.242 0.000 1.239 248 I HN -0.764 7.426 8.210 -0.034 0.000 0.420 249 Y N 0.995 121.316 120.300 0.036 0.000 2.453 249 Y HA 0.358 5.018 4.550 -0.056 -0.144 0.247 249 Y C -1.443 174.532 175.900 0.125 0.000 1.124 249 Y CA -2.080 56.020 58.100 -0.000 0.000 1.243 249 Y CB 2.047 40.470 38.460 -0.061 0.000 1.213 249 Y HN 0.773 8.665 8.280 -0.647 0.000 0.523 250 D N 0.499 120.881 120.400 -0.032 0.000 2.823 250 D HA 0.086 4.904 4.640 0.298 0.000 0.255 250 D C -0.256 176.066 176.300 0.036 0.000 1.257 250 D CA -0.187 53.890 54.000 0.128 0.000 0.803 250 D CB 1.422 42.338 40.800 0.193 0.000 1.384 250 D HN -0.932 7.257 8.370 -0.301 0.000 0.541 251 A N 5.533 128.404 122.820 0.084 0.000 1.346 251 A HA -0.565 3.896 4.320 0.235 0.000 0.222 251 A C -0.863 176.830 177.584 0.181 0.000 0.346 251 A CA 3.119 55.257 52.037 0.168 0.000 1.095 251 A CB -1.243 17.858 19.000 0.169 0.000 1.469 251 A HN 0.807 9.004 8.150 0.080 0.000 0.722 252 S N -4.031 111.708 115.700 0.065 0.000 2.526 252 S HA 0.141 4.749 4.470 0.047 -0.110 0.220 252 S C -0.802 173.761 174.600 -0.062 0.000 1.017 252 S CA 0.479 58.692 58.200 0.021 0.000 0.930 252 S CB 1.720 64.929 63.200 0.015 0.000 0.856 252 S HN 0.283 8.541 8.310 0.032 0.071 0.497 253 N N 3.589 122.185 118.700 -0.172 0.000 2.401 253 N HA -0.044 4.572 4.740 -0.206 0.000 0.255 253 N C -1.606 173.602 175.510 -0.504 0.000 1.110 253 N CA 0.426 53.252 53.050 -0.374 0.000 0.949 253 N CB 0.318 38.443 38.487 -0.604 0.000 1.110 253 N HN -0.163 7.999 8.380 -0.147 0.130 0.490 254 L N 3.357 124.447 121.223 -0.221 0.000 2.426 254 L HA 0.332 4.820 4.340 -0.066 -0.188 0.271 254 L C 0.466 177.347 176.870 0.018 0.000 1.169 254 L CA -0.363 54.429 54.840 -0.079 0.000 0.836 254 L CB 0.001 42.077 42.059 0.029 0.000 1.112 254 L HN 0.165 8.316 8.230 -0.132 0.000 0.465 255 E N 2.894 123.176 120.200 0.138 0.000 2.349 255 E HA 0.054 4.756 4.350 0.588 0.000 0.262 255 E C -0.817 175.884 176.600 0.169 0.000 1.088 255 E CA -1.107 55.475 56.400 0.303 0.000 0.899 255 E CB 1.911 31.757 29.700 0.243 0.000 1.044 255 E HN 0.527 8.828 8.360 0.075 0.104 0.420 256 T N 5.000 119.639 114.554 0.143 0.000 2.853 256 T HA -0.094 4.312 4.350 0.093 0.000 0.298 256 T C 0.774 175.517 174.700 0.072 0.000 0.978 256 T CA 2.645 64.799 62.100 0.091 0.000 1.152 256 T CB 0.042 68.947 68.868 0.062 0.000 0.914 256 T HN 0.289 8.620 8.240 0.151 0.000 0.539 257 G N 4.687 113.529 108.800 0.070 0.000 2.195 257 G HA2 -0.212 3.785 3.960 0.060 0.000 0.224 257 G HA3 -0.212 3.783 3.960 0.057 0.000 0.224 257 G C -1.007 173.945 174.900 0.086 0.000 0.990 257 G CA -0.125 45.014 45.100 0.066 0.000 0.639 257 G HN 0.305 8.638 8.290 0.071 0.000 0.514 258 V N 3.481 123.455 119.914 0.100 0.000 2.407 258 V HA 0.275 4.488 4.120 0.156 0.000 0.278 258 V C -1.509 174.694 176.094 0.182 0.000 1.037 258 V CA -2.853 59.533 62.300 0.142 0.000 0.900 258 V CB 0.725 32.609 31.823 0.102 0.000 0.983 258 V HN -0.551 7.612 8.190 0.095 0.084 0.459 259 P HA 0.183 4.662 4.420 0.099 0.000 0.272 259 P C 0.123 177.509 177.300 0.144 0.000 1.223 259 P CA -0.744 62.452 63.100 0.160 0.000 0.784 259 P CB 0.879 32.647 31.700 0.114 0.000 0.923 260 S N 1.307 117.032 115.700 0.041 0.000 2.595 260 S HA -0.241 4.247 4.470 0.029 0.000 0.235 260 S C 1.010 175.559 174.600 -0.084 0.000 0.974 260 S CA 1.947 60.146 58.200 -0.002 0.000 0.942 260 S CB -0.099 63.091 63.200 -0.017 0.000 0.766 260 S HN 0.364 8.689 8.310 0.026 0.000 0.536 261 R N -1.784 118.611 120.500 -0.176 0.000 2.237 261 R HA -0.175 4.000 4.340 -0.274 0.000 0.219 261 R C -0.269 175.723 176.300 -0.514 0.000 1.080 261 R CA 1.680 57.564 56.100 -0.361 0.000 0.995 261 R CB -0.387 29.635 30.300 -0.463 0.000 0.875 261 R HN -0.169 7.938 8.270 -0.130 0.085 0.462 262 F N -1.006 118.845 119.950 -0.165 0.000 2.397 262 F HA 0.680 5.045 4.527 -0.494 -0.134 0.331 262 F C -0.944 174.680 175.800 -0.292 0.000 1.090 262 F CA -0.218 57.611 58.000 -0.286 0.000 1.065 262 F CB 1.959 40.912 39.000 -0.078 0.000 1.184 262 F HN -0.700 7.531 8.300 -0.040 0.045 0.499 263 S N -2.344 113.187 115.700 -0.281 0.000 2.578 263 S HA 0.180 4.599 4.470 -0.085 0.000 0.272 263 S C -1.940 172.481 174.600 -0.298 0.000 1.145 263 S CA -0.459 57.617 58.200 -0.207 0.000 0.835 263 S CB 1.990 65.083 63.200 -0.178 0.000 1.104 263 S HN 0.352 8.283 8.310 -0.632 0.000 0.458 264 G N 0.571 109.316 108.800 -0.092 0.000 2.660 264 G HA2 0.724 4.783 3.960 -0.098 0.000 0.294 264 G HA3 0.724 4.889 3.960 0.161 -0.108 0.294 264 G C -2.339 172.621 174.900 0.099 0.000 1.369 264 G CA -0.799 44.309 45.100 0.015 0.000 0.912 264 G HN -0.033 8.239 8.290 -0.030 0.000 0.479 265 S N 0.371 116.172 115.700 0.168 0.000 2.618 265 S HA 0.721 5.267 4.470 0.126 0.000 0.277 265 S C -0.961 173.781 174.600 0.237 0.000 1.138 265 S CA -1.616 56.672 58.200 0.146 0.000 0.844 265 S CB 3.683 66.916 63.200 0.054 0.000 1.127 265 S HN 0.889 9.214 8.310 0.212 0.113 0.474 266 G N 1.015 109.895 108.800 0.132 0.000 2.484 266 G HA2 -0.158 3.732 3.960 -0.116 0.000 0.685 266 G HA3 -0.158 3.903 3.960 -0.044 -0.128 0.685 266 G C -2.232 172.656 174.900 -0.020 0.000 1.294 266 G CA -0.042 45.047 45.100 -0.018 0.000 0.879 266 G HN 0.143 8.483 8.290 0.083 0.000 0.646 267 S N 1.011 116.526 115.700 -0.309 0.000 2.562 267 S HA 0.248 4.931 4.470 0.140 -0.129 0.274 267 S C -0.327 174.093 174.600 -0.301 0.000 1.160 267 S CA -0.577 57.533 58.200 -0.151 0.000 0.933 267 S CB 3.068 66.224 63.200 -0.073 0.000 1.100 267 S HN -0.186 7.861 8.310 -0.439 0.000 0.468 268 G N 6.335 115.053 108.800 -0.137 0.000 4.045 268 G HA2 -0.324 3.697 3.960 0.000 0.000 0.261 268 G HA3 -0.324 3.549 3.960 -0.145 0.000 0.261 268 G C -0.526 174.316 174.900 -0.097 0.000 1.772 268 G CA 1.651 46.693 45.100 -0.098 0.000 1.264 268 G HN 0.805 9.056 8.290 0.139 0.122 0.609 269 T N 2.138 116.522 114.554 -0.283 0.000 3.075 269 T HA 0.151 4.539 4.350 0.063 0.000 0.251 269 T C -0.903 173.598 174.700 -0.332 0.000 0.979 269 T CA 0.413 62.421 62.100 -0.153 0.000 1.033 269 T CB 2.167 70.997 68.868 -0.064 0.000 1.104 269 T HN -0.367 7.671 8.240 -0.337 0.000 0.473 270 D N 2.412 122.504 120.400 -0.513 0.000 2.225 270 D HA 0.277 4.949 4.640 -0.135 -0.113 0.248 270 D C -1.811 174.085 176.300 -0.672 0.000 1.096 270 D CA 0.335 54.114 54.000 -0.368 0.000 0.863 270 D CB 1.336 42.018 40.800 -0.196 0.000 1.156 270 D HN -0.302 7.782 8.370 -0.477 0.000 0.450 271 F N 4.290 124.313 119.950 0.121 0.000 2.569 271 F HA 0.478 5.253 4.527 0.167 -0.148 0.312 271 F C -0.883 175.087 175.800 0.283 0.000 1.109 271 F CA -1.522 56.604 58.000 0.210 0.000 0.919 271 F CB 4.533 43.685 39.000 0.253 0.000 1.211 271 F HN 0.602 9.012 8.300 0.183 0.000 0.446 272 T N 5.331 120.134 114.554 0.415 0.000 2.815 272 T HA 0.774 5.519 4.350 0.276 -0.229 0.289 272 T C -1.581 173.222 174.700 0.171 0.000 1.000 272 T CA -0.315 61.938 62.100 0.255 0.000 0.958 272 T CB 1.705 70.637 68.868 0.106 0.000 0.944 272 T HN 1.013 9.377 8.240 0.398 0.115 0.442 273 F N 9.388 129.213 119.950 -0.209 0.000 2.420 273 F HA 0.465 4.782 4.527 -0.562 -0.127 0.342 273 F C -2.451 173.111 175.800 -0.397 0.000 1.113 273 F CA -1.650 55.967 58.000 -0.638 0.000 1.059 273 F CB 3.126 41.119 39.000 -1.678 0.000 1.128 273 F HN 1.239 9.513 8.300 0.139 0.109 0.475 274 T N 9.424 123.407 114.554 -0.951 0.000 2.886 274 T HA 0.760 5.014 4.350 -0.541 -0.228 0.292 274 T C -1.806 172.360 174.700 -0.890 0.000 1.012 274 T CA -2.361 59.316 62.100 -0.705 0.000 0.982 274 T CB 2.530 71.178 68.868 -0.366 0.000 1.018 274 T HN 1.149 8.640 8.240 -1.058 0.115 0.451 275 I N 7.820 128.001 120.570 -0.648 0.000 2.354 275 I HA 0.485 4.488 4.170 -0.639 -0.217 0.286 275 I C -0.155 175.734 176.117 -0.380 0.000 1.007 275 I CA -1.291 59.676 61.300 -0.556 0.000 1.167 275 I CB 1.030 38.755 38.000 -0.459 0.000 1.320 275 I HN 0.090 7.896 8.210 -0.495 0.108 0.458 276 S N 7.589 123.081 115.700 -0.346 0.000 2.371 276 S HA -0.082 4.262 4.470 -0.211 0.000 0.224 276 S C -0.184 174.290 174.600 -0.210 0.000 1.029 276 S CA 3.168 61.224 58.200 -0.240 0.000 0.978 276 S CB 0.795 63.873 63.200 -0.204 0.000 0.833 276 S HN 0.702 8.676 8.310 -0.391 0.101 0.466 277 S N -0.104 115.449 115.700 -0.245 0.000 2.577 277 S HA 0.082 4.457 4.470 -0.158 0.000 0.294 277 S C -1.122 173.345 174.600 -0.222 0.000 1.161 277 S CA -1.338 56.743 58.200 -0.197 0.000 1.143 277 S CB 0.930 64.035 63.200 -0.159 0.000 0.991 277 S HN -0.795 7.330 8.310 -0.309 0.000 0.475 278 L N 6.536 127.655 121.223 -0.174 0.000 2.418 278 L HA -0.049 4.173 4.340 -0.196 0.000 0.274 278 L C -1.023 175.794 176.870 -0.088 0.000 1.135 278 L CA 0.407 55.162 54.840 -0.142 0.000 0.870 278 L CB 0.626 42.627 42.059 -0.097 0.000 1.154 278 L HN -0.294 7.753 8.230 -0.148 0.094 0.462 279 Q N 7.062 126.822 119.800 -0.067 0.000 2.257 279 Q HA 0.445 4.767 4.340 -0.029 0.000 0.262 279 Q C -1.218 174.795 176.000 0.022 0.000 0.997 279 Q CA -3.086 52.704 55.803 -0.023 0.000 0.873 279 Q CB -0.291 28.434 28.738 -0.020 0.000 1.312 279 Q HN 0.641 9.207 8.270 -0.081 -0.345 0.450 280 P HA -0.321 4.122 4.420 0.038 0.000 0.217 280 P C 1.004 178.340 177.300 0.059 0.000 1.148 280 P CA 2.824 65.947 63.100 0.038 0.000 0.828 280 P CB -0.079 31.637 31.700 0.026 0.000 0.783 281 E N -5.258 114.981 120.200 0.066 0.000 2.418 281 E HA -0.259 4.132 4.350 0.070 0.000 0.197 281 E C 0.565 177.245 176.600 0.134 0.000 1.026 281 E CA 2.080 58.531 56.400 0.085 0.000 0.862 281 E CB -1.289 28.459 29.700 0.080 0.000 0.799 281 E HN 0.456 8.814 8.360 0.053 0.033 0.518 282 D N -1.337 119.166 120.400 0.171 0.000 2.340 282 D HA 0.083 4.941 4.640 0.363 0.000 0.220 282 D C -0.845 175.636 176.300 0.303 0.000 1.039 282 D CA 0.485 54.669 54.000 0.307 0.000 0.866 282 D CB 0.042 41.040 40.800 0.330 0.000 0.913 282 D HN -0.199 8.061 8.370 0.127 0.187 0.523 283 I N 1.240 121.917 120.570 0.178 0.000 2.576 283 I HA -0.321 4.082 4.170 0.188 -0.121 0.288 283 I C -1.367 174.809 176.117 0.098 0.000 1.126 283 I CA -0.306 61.081 61.300 0.145 0.000 1.362 283 I CB -2.863 35.191 38.000 0.089 0.000 1.419 283 I HN -0.866 7.338 8.210 0.138 0.089 0.533 284 A N 5.922 128.800 122.820 0.097 0.000 2.483 284 A HA 0.451 4.747 4.320 -0.041 0.000 0.306 284 A C -2.459 175.074 177.584 -0.086 0.000 1.137 284 A CA -0.257 51.742 52.037 -0.064 0.000 0.626 284 A CB 2.522 21.384 19.000 -0.230 0.000 1.352 284 A HN -0.425 7.852 8.150 0.212 0.000 0.508 285 T N 1.653 116.067 114.554 -0.232 0.000 2.758 285 T HA 0.857 5.409 4.350 -0.008 -0.207 0.285 285 T C -0.832 173.586 174.700 -0.471 0.000 0.981 285 T CA -0.205 61.779 62.100 -0.194 0.000 0.965 285 T CB 0.788 69.572 68.868 -0.140 0.000 0.927 285 T HN 0.538 8.494 8.240 -0.273 0.120 0.448 286 Y N 6.964 127.158 120.300 -0.176 0.000 2.361 286 Y HA 0.792 5.396 4.550 -0.258 -0.209 0.332 286 Y C -0.544 175.321 175.900 -0.059 0.000 1.101 286 Y CA -1.529 56.460 58.100 -0.185 0.000 1.137 286 Y CB 2.516 40.868 38.460 -0.179 0.000 1.207 286 Y HN 0.995 9.294 8.280 0.198 0.100 0.463 287 H N -4.207 115.061 119.070 0.330 0.000 3.026 287 H HA 0.585 5.517 4.556 0.258 -0.221 0.352 287 H C -1.408 173.928 175.328 0.013 0.000 1.090 287 H CA -2.498 53.693 56.048 0.238 0.000 1.268 287 H CB 2.952 32.861 29.762 0.246 0.000 1.816 287 H HN 0.543 8.946 8.280 0.205 0.000 0.518 288 c N 0.814 119.269 118.600 -0.241 0.000 2.539 288 c HA 0.740 4.688 4.570 -1.307 -0.163 0.392 288 c C -0.641 173.044 174.090 -0.676 0.000 1.269 288 c CA -2.283 53.493 56.329 -0.923 0.000 2.250 288 c CB 0.374 42.150 42.510 -1.224 0.000 2.584 288 c HN 0.857 9.161 8.230 -0.086 -0.126 0.589 289 Q N 0.030 119.366 119.800 -0.773 0.000 2.359 289 Q HA 0.573 4.620 4.340 -0.655 -0.099 0.274 289 Q C -1.123 174.566 176.000 -0.518 0.000 1.074 289 Q CA -1.693 53.657 55.803 -0.755 0.000 0.810 289 Q CB 3.818 31.803 28.738 -1.254 0.000 1.342 289 Q HN 0.748 8.543 8.270 -0.793 0.000 0.427 290 Q N 1.669 121.242 119.800 -0.378 0.000 2.214 290 Q HA 0.274 4.397 4.340 -0.362 0.000 0.251 290 Q C -0.441 175.366 176.000 -0.321 0.000 0.936 290 Q CA -1.902 53.723 55.803 -0.297 0.000 0.894 290 Q CB 2.100 30.732 28.738 -0.178 0.000 1.252 290 Q HN 0.066 8.146 8.270 -0.317 0.000 0.448 291 Y N -4.255 115.804 120.300 -0.402 0.000 2.779 291 Y HA 0.332 4.073 4.550 -1.349 0.000 0.251 291 Y C -1.326 174.519 175.900 -0.091 0.000 1.145 291 Y CA -1.660 56.044 58.100 -0.661 0.000 1.201 291 Y CB 0.521 38.516 38.460 -0.775 0.000 1.281 291 Y HN -0.406 7.619 8.280 -0.425 0.000 0.563 292 D N 0.365 120.723 120.400 -0.071 0.000 2.194 292 D HA -0.254 4.330 4.640 -0.093 0.000 0.204 292 D C -1.227 175.149 176.300 0.126 0.000 0.964 292 D CA 1.674 55.673 54.000 -0.001 0.000 0.846 292 D CB 0.553 41.368 40.800 0.025 0.000 0.962 292 D HN 0.082 8.383 8.370 -0.116 0.000 0.490 293 N N -2.661 116.165 118.700 0.211 0.000 2.308 293 N HA 0.032 4.833 4.740 0.102 0.000 0.283 293 N C -2.167 173.426 175.510 0.139 0.000 1.105 293 N CA -0.566 52.570 53.050 0.143 0.000 0.840 293 N CB 2.477 41.011 38.487 0.078 0.000 1.633 293 N HN -0.474 8.059 8.380 0.255 0.000 0.476 294 L N 1.493 122.683 121.223 -0.055 0.000 2.379 294 L HA 0.409 4.663 4.340 -0.269 -0.075 0.269 294 L C -1.538 175.274 176.870 -0.096 0.000 1.084 294 L CA -2.553 52.153 54.840 -0.224 0.000 0.802 294 L CB 0.001 41.818 42.059 -0.403 0.000 1.175 294 L HN 0.207 8.406 8.230 -0.051 0.000 0.448 295 P HA 0.095 4.354 4.420 -0.267 0.000 0.274 295 P C -1.806 175.489 177.300 -0.008 0.000 1.231 295 P CA -0.646 62.378 63.100 -0.128 0.000 0.790 295 P CB 0.696 32.360 31.700 -0.059 0.000 0.951 296 Y N -0.450 119.859 120.300 0.016 0.000 2.335 296 Y HA 0.336 5.095 4.550 -0.002 -0.210 0.331 296 Y C 0.879 176.805 175.900 0.043 0.000 1.094 296 Y CA -1.618 56.492 58.100 0.017 0.000 1.253 296 Y CB 0.408 38.883 38.460 0.025 0.000 1.203 296 Y HN 0.150 8.306 8.280 -0.206 0.000 0.508 297 T N -0.704 113.965 114.554 0.193 0.000 2.807 297 T HA 0.344 4.829 4.350 0.224 0.000 0.277 297 T C -1.659 173.132 174.700 0.152 0.000 1.006 297 T CA -2.034 60.171 62.100 0.175 0.000 1.006 297 T CB 2.121 71.043 68.868 0.089 0.000 1.274 297 T HN 0.821 9.581 8.240 0.145 -0.433 0.569 298 F N -2.319 117.553 119.950 -0.130 0.000 2.563 298 F HA 0.433 4.999 4.527 -0.188 -0.151 0.316 298 F C 1.060 176.777 175.800 -0.137 0.000 1.076 298 F CA -1.344 56.536 58.000 -0.200 0.000 0.921 298 F CB 3.588 42.352 39.000 -0.393 0.000 1.209 298 F HN -0.019 8.414 8.300 0.223 0.000 0.462 299 G N 0.393 109.215 108.800 0.036 0.000 2.594 299 G HA2 0.003 4.233 3.960 0.051 0.000 0.243 299 G HA3 0.003 4.007 3.960 0.072 0.000 0.243 299 G C -1.339 173.650 174.900 0.147 0.000 1.229 299 G CA -0.277 44.869 45.100 0.076 0.000 0.843 299 G HN 0.655 8.797 8.290 -0.071 0.106 0.578 300 Q N 3.213 123.092 119.800 0.132 0.000 2.103 300 Q HA -0.358 4.041 4.340 0.098 0.000 0.213 300 Q C 0.202 176.326 176.000 0.207 0.000 1.008 300 Q CA 2.730 58.613 55.803 0.134 0.000 0.879 300 Q CB 0.576 29.383 28.738 0.114 0.000 0.946 300 Q HN -0.382 7.954 8.270 0.110 0.000 0.413 301 G N -3.293 105.667 108.800 0.267 0.000 3.393 301 G HA2 -0.180 4.183 3.960 0.369 0.000 0.676 301 G HA3 -0.180 3.981 3.960 0.335 0.000 0.676 301 G C -1.431 173.579 174.900 0.185 0.000 1.224 301 G CA -0.728 44.554 45.100 0.303 0.000 1.109 301 G HN -0.319 8.115 8.290 0.241 0.000 0.519 302 T N 7.388 122.052 114.554 0.183 0.000 2.795 302 T HA 0.199 4.854 4.350 0.143 -0.218 0.282 302 T C -0.347 174.449 174.700 0.160 0.000 0.980 302 T CA -0.446 61.755 62.100 0.168 0.000 1.012 302 T CB 2.273 71.258 68.868 0.195 0.000 0.936 302 T HN 0.660 8.916 8.240 0.205 0.107 0.457 303 K N 6.606 127.083 120.400 0.129 0.000 2.297 303 K HA 0.135 4.632 4.320 0.112 -0.110 0.286 303 K C -1.647 175.045 176.600 0.152 0.000 1.053 303 K CA -0.795 55.565 56.287 0.121 0.000 0.940 303 K CB 0.501 33.052 32.500 0.085 0.000 1.019 303 K HN 0.199 8.517 8.250 0.114 0.000 0.475 304 L N 6.274 127.619 121.223 0.202 0.000 2.272 304 L HA 0.742 5.334 4.340 0.153 -0.160 0.289 304 L C -1.214 175.741 176.870 0.141 0.000 1.032 304 L CA -1.510 53.453 54.840 0.204 0.000 0.810 304 L CB 1.326 43.604 42.059 0.364 0.000 1.205 304 L HN 0.601 8.955 8.230 0.207 0.000 0.422 305 E N 6.304 126.562 120.200 0.097 0.000 2.343 305 E HA 0.392 4.787 4.350 0.076 0.000 0.270 305 E C -1.947 174.685 176.600 0.053 0.000 0.895 305 E CA -1.985 54.457 56.400 0.071 0.000 0.767 305 E CB 4.638 34.372 29.700 0.056 0.000 1.248 305 E HN 0.915 9.327 8.360 0.087 0.000 0.440 306 I N 2.550 123.147 120.570 0.043 0.000 2.312 306 I HA 0.440 4.926 4.170 0.024 -0.302 0.290 306 I C -0.262 175.868 176.117 0.021 0.000 1.008 306 I CA -1.301 60.016 61.300 0.028 0.000 1.226 306 I CB 1.061 39.076 38.000 0.025 0.000 1.371 306 I HN 0.327 8.565 8.210 0.046 0.000 0.468 307 K N 7.579 127.987 120.400 0.015 0.000 2.118 307 K HA 0.356 4.684 4.320 0.014 0.000 0.254 307 K C -1.389 175.214 176.600 0.005 0.000 0.961 307 K CA -1.385 54.909 56.287 0.011 0.000 0.876 307 K CB 2.342 34.849 32.500 0.011 0.000 1.077 307 K HN 0.223 8.346 8.250 0.012 0.134 0.440 308 R N 0.000 120.503 120.500 0.005 0.000 2.786 308 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 308 R CA 0.000 56.101 56.100 0.002 0.000 0.921 308 R CB 0.000 30.301 30.300 0.002 0.000 0.687 308 R HN 0.000 8.274 8.270 0.007 0.000 0.535