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 2jna_1_B DATA FIRST_RESID 201 DATA SEQUENCE MKKRIIAAAL LATVASFSTL AAEQVSKQEI SHFKLVKVGT INVSQSGGQI DATA SEQUENCE SSPSDLREKL SELADAKGGK YYHIIAAREH GPNFEAVAEV YNDATKLEHH DATA SEQUENCE HHHH 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 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 201 M C 0.000 176.299 176.300 -0.001 0.000 1.140 201 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 201 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 202 K N 1.226 121.626 120.400 -0.000 0.000 1.004 202 K HA -0.149 4.171 4.320 0.001 0.000 0.819 202 K C -1.480 175.120 176.600 0.000 0.000 2.144 202 K CA 0.541 56.829 56.287 0.001 0.000 1.464 202 K CB 0.472 32.973 32.500 0.001 0.000 2.730 202 K HN 0.274 8.523 8.250 -0.000 0.000 0.209 203 K N 0.244 120.644 120.400 0.001 0.000 2.346 203 K HA 0.242 4.561 4.320 -0.000 0.000 0.238 203 K C -1.456 175.144 176.600 0.001 0.000 1.039 203 K CA -0.590 55.697 56.287 0.001 0.000 0.861 203 K CB 1.335 33.835 32.500 0.001 0.000 1.278 203 K HN -0.010 8.241 8.250 0.002 0.000 0.460 204 R N -0.410 120.091 120.500 0.001 0.000 2.080 204 R HA -0.136 4.204 4.340 -0.000 0.000 0.362 204 R C -0.895 175.405 176.300 -0.000 0.000 1.156 204 R CA 0.198 56.299 56.100 0.000 0.000 0.964 204 R CB -1.304 28.997 30.300 0.002 0.000 2.865 204 R HN 0.299 8.569 8.270 0.000 0.000 0.490 205 I N 2.619 123.188 120.570 -0.002 0.000 3.172 205 I HA 0.049 4.218 4.170 -0.003 0.000 0.278 205 I C -0.289 175.825 176.117 -0.004 0.000 1.174 205 I CA 0.180 61.478 61.300 -0.003 0.000 1.445 205 I CB 0.654 38.651 38.000 -0.004 0.000 1.175 205 I HN 0.074 8.283 8.210 -0.002 0.000 0.447 206 I N -1.079 119.488 120.570 -0.004 0.000 8.155 206 I HA -0.235 3.933 4.170 -0.004 0.000 0.126 206 I C -0.993 175.120 176.117 -0.006 0.000 1.850 206 I CA -0.068 61.229 61.300 -0.005 0.000 2.041 206 I CB -1.305 36.691 38.000 -0.006 0.000 3.776 206 I HN -0.320 7.888 8.210 -0.003 0.000 0.170 207 A N 6.952 129.768 122.820 -0.006 0.000 2.267 207 A HA 0.089 4.405 4.320 -0.007 0.000 0.271 207 A C 0.123 177.703 177.584 -0.007 0.000 1.131 207 A CA -0.461 51.572 52.037 -0.006 0.000 0.818 207 A CB 1.369 20.366 19.000 -0.005 0.000 1.118 207 A HN 0.051 8.198 8.150 -0.005 0.000 0.501 208 A N -1.973 120.843 122.820 -0.007 0.000 2.416 208 A HA 0.021 4.336 4.320 -0.009 0.000 0.252 208 A C 0.229 177.808 177.584 -0.007 0.000 1.353 208 A CA 0.227 52.259 52.037 -0.008 0.000 0.996 208 A CB -0.590 18.405 19.000 -0.008 0.000 0.961 208 A HN 0.234 8.380 8.150 -0.007 0.000 0.523 209 A N -1.515 121.301 122.820 -0.007 0.000 2.067 209 A HA 0.048 4.364 4.320 -0.005 0.000 0.217 209 A C 0.062 177.642 177.584 -0.006 0.000 1.156 209 A CA 0.838 52.871 52.037 -0.006 0.000 0.683 209 A CB 0.118 19.115 19.000 -0.005 0.000 0.808 209 A HN -0.215 7.796 8.150 -0.006 0.135 0.455 210 L N -0.521 120.697 121.223 -0.007 0.000 2.325 210 L HA 0.006 4.341 4.340 -0.007 0.000 0.284 210 L C 0.482 177.346 176.870 -0.009 0.000 1.089 210 L CA -0.411 54.424 54.840 -0.008 0.000 0.836 210 L CB -1.356 40.697 42.059 -0.009 0.000 1.184 210 L HN -0.671 7.528 8.230 -0.008 0.027 0.444 211 L N 3.436 124.654 121.223 -0.009 0.000 2.201 211 L HA -0.212 4.123 4.340 -0.009 0.000 0.212 211 L C 0.809 177.672 176.870 -0.011 0.000 1.105 211 L CA 1.541 56.375 54.840 -0.009 0.000 0.775 211 L CB -0.143 41.911 42.059 -0.008 0.000 0.913 211 L HN 0.296 8.521 8.230 -0.008 0.000 0.440 212 A N -0.297 122.516 122.820 -0.012 0.000 2.328 212 A HA 0.325 4.635 4.320 -0.016 0.000 0.318 212 A C -1.035 176.538 177.584 -0.019 0.000 1.347 212 A CA -0.711 51.317 52.037 -0.015 0.000 0.842 212 A CB 0.487 19.479 19.000 -0.014 0.000 1.148 212 A HN -0.436 7.680 8.150 -0.011 0.027 0.499 213 T N 2.092 116.632 114.554 -0.023 0.000 2.874 213 T HA 0.162 4.496 4.350 -0.028 0.000 0.321 213 T C -0.300 174.376 174.700 -0.041 0.000 1.075 213 T CA -0.607 61.475 62.100 -0.029 0.000 0.966 213 T CB -0.119 68.733 68.868 -0.027 0.000 1.001 213 T HN 0.114 8.340 8.240 -0.022 0.000 0.476 214 V N 2.150 122.035 119.914 -0.049 0.000 2.513 214 V HA 0.427 4.507 4.120 -0.067 0.000 0.299 214 V C -0.975 175.055 176.094 -0.107 0.000 1.035 214 V CA -0.716 61.543 62.300 -0.068 0.000 0.889 214 V CB 1.126 32.914 31.823 -0.057 0.000 0.988 214 V HN -0.028 8.136 8.190 -0.043 0.000 0.440 215 A N 6.785 129.517 122.820 -0.147 0.000 2.375 215 A HA 0.387 4.535 4.320 -0.286 0.000 0.295 215 A C -0.526 176.853 177.584 -0.342 0.000 1.066 215 A CA -0.182 51.705 52.037 -0.250 0.000 0.722 215 A CB 1.063 19.943 19.000 -0.199 0.000 1.206 215 A HN 0.245 8.320 8.150 -0.125 0.000 0.435 216 S N 2.917 118.263 115.700 -0.589 0.000 2.719 216 S HA 0.417 4.706 4.470 -0.302 0.000 0.285 216 S C 0.964 174.995 174.600 -0.948 0.000 1.137 216 S CA -1.296 56.555 58.200 -0.582 0.000 1.012 216 S CB 0.579 63.565 63.200 -0.357 0.000 1.134 216 S HN 0.009 7.902 8.310 -0.695 0.000 0.544 217 F N -1.460 118.489 119.950 -0.002 0.000 2.321 217 F HA -0.546 3.980 4.527 -0.002 0.000 0.211 217 F C -0.432 175.366 175.800 -0.003 0.000 1.421 217 F CA 1.600 59.598 58.000 -0.003 0.000 2.018 217 F CB -1.740 37.257 39.000 -0.004 0.000 0.457 217 F HN 0.159 8.451 8.300 -0.014 0.000 0.242 218 S N -0.863 114.996 115.700 0.266 0.000 3.561 218 S HA -0.237 4.352 4.470 0.199 0.000 0.318 218 S C -1.143 173.526 174.600 0.115 0.000 1.181 218 S CA 0.815 59.095 58.200 0.132 0.000 0.916 218 S CB -1.047 62.137 63.200 -0.028 0.000 0.966 218 S HN 0.048 8.820 8.310 0.771 0.000 0.550 219 T N 0.104 114.748 114.554 0.150 0.000 2.286 219 T HA -0.293 4.109 4.350 0.085 0.000 0.529 219 T C -0.614 174.118 174.700 0.054 0.000 0.839 219 T CA 0.063 62.214 62.100 0.086 0.000 2.802 219 T CB -0.237 68.668 68.868 0.062 0.000 1.699 219 T HN -0.282 8.062 8.240 0.236 0.038 0.428 220 L N 2.159 123.412 121.223 0.049 0.000 2.474 220 L HA 0.100 4.456 4.340 0.027 0.000 0.259 220 L C -0.592 176.292 176.870 0.024 0.000 1.232 220 L CA 0.658 55.517 54.840 0.032 0.000 0.821 220 L CB 0.487 42.564 42.059 0.030 0.000 1.108 220 L HN -0.389 7.878 8.230 0.061 0.000 0.495 221 A N 0.725 123.557 122.820 0.020 0.000 3.317 221 A HA 0.281 4.608 4.320 0.011 0.000 0.307 221 A C -0.952 176.643 177.584 0.017 0.000 1.003 221 A CA -0.448 51.599 52.037 0.016 0.000 0.882 221 A CB -0.067 18.944 19.000 0.018 0.000 1.136 221 A HN 0.219 8.381 8.150 0.020 0.000 0.488 222 A N 0.471 123.301 122.820 0.016 0.000 2.273 222 A HA 0.266 4.595 4.320 0.014 0.000 0.315 222 A C -0.721 176.878 177.584 0.025 0.000 1.256 222 A CA -0.074 51.973 52.037 0.017 0.000 0.851 222 A CB 0.261 19.272 19.000 0.018 0.000 1.172 222 A HN -0.100 8.060 8.150 0.017 0.000 0.508 223 E N 3.300 123.515 120.200 0.025 0.000 2.651 223 E HA 0.002 4.425 4.350 0.122 0.000 0.360 223 E C -2.251 174.412 176.600 0.106 0.000 0.932 223 E CA 0.675 57.122 56.400 0.077 0.000 0.761 223 E CB 1.129 30.844 29.700 0.025 0.000 1.462 223 E HN 0.365 8.728 8.360 0.005 0.000 0.392 224 Q N 2.951 122.848 119.800 0.160 0.000 2.721 224 Q HA 0.264 4.879 4.340 0.458 0.000 0.282 224 Q C -2.655 173.268 176.000 -0.128 0.000 0.932 224 Q CA -0.351 55.516 55.803 0.107 0.000 0.816 224 Q CB 2.731 31.393 28.738 -0.127 0.000 1.506 224 Q HN -0.104 8.232 8.270 0.110 0.000 0.399 225 V N -1.908 117.846 119.914 -0.268 0.000 2.715 225 V HA 0.439 4.394 4.120 -0.275 0.000 0.310 225 V C -1.385 174.626 176.094 -0.138 0.000 1.054 225 V CA -2.131 59.974 62.300 -0.324 0.000 0.928 225 V CB 2.251 33.733 31.823 -0.569 0.000 1.007 225 V HN 0.019 8.106 8.190 -0.171 0.000 0.437 226 S N 3.847 119.486 115.700 -0.101 0.000 2.623 226 S HA 0.281 4.858 4.470 0.178 0.000 0.278 226 S C 0.782 175.284 174.600 -0.164 0.000 1.148 226 S CA -0.702 57.498 58.200 0.000 0.000 1.028 226 S CB 2.160 65.366 63.200 0.011 0.000 1.145 226 S HN 0.813 9.553 8.310 -0.126 -0.506 0.523 227 K N -0.571 119.769 120.400 -0.100 0.000 2.211 227 K HA -0.257 3.752 4.320 -0.518 0.000 0.203 227 K C 2.089 178.596 176.600 -0.155 0.000 1.050 227 K CA 3.281 59.433 56.287 -0.224 0.000 0.945 227 K CB -0.229 32.246 32.500 -0.041 0.000 0.732 227 K HN 0.422 8.708 8.250 0.060 0.000 0.451 228 Q N -1.550 118.198 119.800 -0.088 0.000 2.020 228 Q HA -0.265 4.049 4.340 -0.043 0.000 0.198 228 Q C 2.715 178.703 176.000 -0.021 0.000 0.974 228 Q CA 3.093 58.864 55.803 -0.054 0.000 0.829 228 Q CB -0.434 28.272 28.738 -0.054 0.000 0.894 228 Q HN -0.559 7.634 8.270 -0.069 0.036 0.433 229 E N 0.448 120.640 120.200 -0.013 0.000 2.118 229 E HA -0.291 4.261 4.350 0.337 0.000 0.195 229 E C 2.569 179.231 176.600 0.103 0.000 0.992 229 E CA 3.095 59.583 56.400 0.147 0.000 0.804 229 E CB -0.582 29.130 29.700 0.020 0.000 0.741 229 E HN -0.393 7.933 8.360 -0.058 0.000 0.458 230 I N -0.285 120.201 120.570 -0.139 0.000 2.179 230 I HA -0.619 3.416 4.170 -0.225 0.000 0.242 230 I C 1.556 177.621 176.117 -0.086 0.000 1.088 230 I CA 4.289 65.450 61.300 -0.233 0.000 1.357 230 I CB -0.060 37.622 38.000 -0.529 0.000 1.051 230 I HN -0.636 7.436 8.210 -0.216 0.009 0.409 231 S N -3.098 112.560 115.700 -0.071 0.000 2.406 231 S HA -0.324 4.123 4.470 -0.039 0.000 0.228 231 S C 0.642 175.232 174.600 -0.018 0.000 1.020 231 S CA 3.292 61.470 58.200 -0.036 0.000 0.965 231 S CB -0.061 63.117 63.200 -0.037 0.000 0.798 231 S HN -0.624 7.627 8.310 -0.098 0.000 0.488 232 H N -0.130 118.875 119.070 -0.108 0.000 2.294 232 H HA -0.144 4.295 4.556 -0.196 0.000 0.306 232 H C 1.223 176.398 175.328 -0.254 0.000 1.065 232 H CA 2.663 58.578 56.048 -0.222 0.000 1.343 232 H CB 0.942 30.498 29.762 -0.344 0.000 1.396 232 H HN -0.225 8.002 8.280 0.095 0.110 0.506 233 F N -4.542 115.437 119.950 0.048 0.000 2.512 233 F HA -0.049 4.470 4.527 -0.013 0.000 0.296 233 F C -0.853 174.927 175.800 -0.033 0.000 1.110 233 F CA 1.746 59.748 58.000 0.004 0.000 1.446 233 F CB 1.017 40.029 39.000 0.020 0.000 1.092 233 F HN -0.164 8.198 8.300 0.292 0.113 0.554 234 K N -2.538 117.934 120.400 0.120 0.000 5.420 234 K HA -0.338 4.136 4.320 0.049 -0.125 0.407 234 K C -0.790 175.872 176.600 0.104 0.000 1.074 234 K CA 0.189 56.520 56.287 0.072 0.000 1.247 234 K CB -3.219 29.302 32.500 0.035 0.000 1.725 234 K HN -0.366 7.914 8.250 0.106 0.034 0.408 235 L N -2.739 118.546 121.223 0.103 0.000 2.543 235 L HA 0.443 4.998 4.340 0.121 -0.142 0.231 235 L C 1.039 178.024 176.870 0.191 0.000 1.194 235 L CA -1.101 53.822 54.840 0.138 0.000 0.823 235 L CB 1.324 43.452 42.059 0.116 0.000 1.374 235 L HN -0.513 7.755 8.230 0.063 0.000 0.507 236 V N 0.721 120.760 119.914 0.207 0.000 2.318 236 V HA 0.048 4.248 4.120 0.134 0.000 0.271 236 V C -1.658 174.539 176.094 0.173 0.000 1.030 236 V CA -0.700 61.697 62.300 0.162 0.000 0.844 236 V CB 0.257 32.146 31.823 0.110 0.000 1.015 236 V HN 0.234 8.550 8.190 0.209 0.000 0.460 237 K N 9.291 129.753 120.400 0.104 0.000 2.310 237 K HA 0.050 4.257 4.320 -0.397 -0.125 0.290 237 K C -0.019 176.506 176.600 -0.126 0.000 1.077 237 K CA 0.146 56.341 56.287 -0.153 0.000 0.922 237 K CB 0.039 32.444 32.500 -0.158 0.000 1.057 237 K HN 0.500 8.821 8.250 0.118 0.000 0.479 238 V N 1.515 121.340 119.914 -0.148 0.000 3.542 238 V HA 0.460 4.555 4.120 -0.042 0.000 0.296 238 V C -0.889 175.158 176.094 -0.079 0.000 1.364 238 V CA -1.441 60.817 62.300 -0.069 0.000 1.118 238 V CB 0.096 31.907 31.823 -0.020 0.000 0.972 238 V HN 0.676 8.623 8.190 -0.230 0.105 0.430 239 G N -0.687 108.035 108.800 -0.130 0.000 2.250 239 G HA2 -0.177 3.735 3.960 -0.081 0.000 0.252 239 G HA3 -0.177 3.747 3.960 -0.060 0.000 0.252 239 G C -2.646 172.196 174.900 -0.097 0.000 1.325 239 G CA -0.008 45.037 45.100 -0.091 0.000 1.091 239 G HN -0.680 7.425 8.290 -0.213 0.057 0.476 240 T N 1.422 115.943 114.554 -0.055 0.000 2.912 240 T HA 0.517 4.946 4.350 -0.033 -0.099 0.299 240 T C -1.003 173.678 174.700 -0.031 0.000 1.052 240 T CA -0.369 61.709 62.100 -0.037 0.000 0.996 240 T CB 3.007 71.858 68.868 -0.028 0.000 1.070 240 T HN -0.078 8.135 8.240 -0.045 0.000 0.465 241 I N -0.456 120.097 120.570 -0.030 0.000 2.689 241 I HA 0.656 4.799 4.170 -0.045 0.000 0.299 241 I C -2.536 173.546 176.117 -0.059 0.000 1.059 241 I CA -2.129 59.140 61.300 -0.050 0.000 1.055 241 I CB 4.004 41.957 38.000 -0.078 0.000 1.243 241 I HN 1.035 9.132 8.210 -0.014 0.105 0.425 242 N N 2.325 120.988 118.700 -0.061 0.000 2.264 242 N HA 0.693 5.571 4.740 -0.070 -0.180 0.288 242 N C -1.057 174.419 175.510 -0.056 0.000 1.094 242 N CA -1.479 51.533 53.050 -0.064 0.000 0.817 242 N CB 3.045 41.493 38.487 -0.065 0.000 1.604 242 N HN -0.035 8.312 8.380 -0.056 0.000 0.473 243 V N 1.794 121.678 119.914 -0.050 0.000 2.432 243 V HA 0.080 4.287 4.120 -0.000 -0.087 0.275 243 V C -0.681 175.405 176.094 -0.014 0.000 1.043 243 V CA -0.001 62.298 62.300 -0.002 0.000 0.925 243 V CB 1.348 33.218 31.823 0.078 0.000 0.985 243 V HN 1.001 9.023 8.190 -0.064 0.130 0.466 244 S N 5.924 121.632 115.700 0.013 0.000 2.564 244 S HA 0.470 5.185 4.470 0.005 -0.242 0.141 244 S C -1.128 173.498 174.600 0.043 0.000 1.474 244 S CA -0.609 57.596 58.200 0.009 0.000 1.236 244 S CB 0.079 63.262 63.200 -0.028 0.000 1.481 244 S HN 0.441 8.764 8.310 0.022 0.000 0.397 245 Q N 3.041 122.894 119.800 0.089 0.000 2.378 245 Q HA 0.406 4.776 4.340 0.050 0.000 0.276 245 Q C -1.300 174.753 176.000 0.088 0.000 1.083 245 Q CA -2.056 53.792 55.803 0.075 0.000 0.856 245 Q CB 3.289 32.067 28.738 0.066 0.000 1.383 245 Q HN -0.392 7.962 8.270 0.141 0.000 0.458 246 S N -0.437 115.298 115.700 0.059 0.000 2.416 246 S HA 0.367 5.161 4.470 0.067 -0.284 0.302 246 S C 1.480 176.110 174.600 0.050 0.000 1.120 246 S CA -0.512 57.721 58.200 0.055 0.000 1.067 246 S CB -0.107 63.114 63.200 0.035 0.000 1.057 246 S HN 0.242 8.578 8.310 0.044 0.000 0.518 247 G N 7.562 116.404 108.800 0.070 0.000 2.987 247 G HA2 -0.534 3.466 3.960 0.066 0.000 0.363 247 G HA3 -0.534 3.448 3.960 0.036 0.000 0.363 247 G C 0.903 175.803 174.900 0.001 0.000 1.224 247 G CA 1.747 46.873 45.100 0.045 0.000 1.042 247 G HN 0.173 8.525 8.290 0.104 0.000 0.644 248 G N 3.230 112.028 108.800 -0.004 0.000 2.990 248 G HA2 -0.109 3.830 3.960 -0.034 0.000 0.206 248 G HA3 -0.109 3.842 3.960 -0.014 0.000 0.206 248 G C 0.424 175.309 174.900 -0.025 0.000 1.169 248 G CA 0.600 45.688 45.100 -0.020 0.000 0.819 248 G HN 0.022 8.316 8.290 0.007 0.000 0.517 249 Q N -1.304 118.485 119.800 -0.019 0.000 2.297 249 Q HA -0.078 4.253 4.340 -0.015 0.000 0.204 249 Q C -0.063 175.910 176.000 -0.045 0.000 0.962 249 Q CA 0.672 56.464 55.803 -0.019 0.000 0.879 249 Q CB 0.355 29.094 28.738 0.002 0.000 0.947 249 Q HN -0.539 7.623 8.270 -0.006 0.104 0.462 250 I N -0.039 120.480 120.570 -0.085 0.000 2.371 250 I HA 0.113 4.223 4.170 -0.101 0.000 0.282 250 I C -1.030 175.011 176.117 -0.127 0.000 1.031 250 I CA -2.290 58.929 61.300 -0.135 0.000 1.180 250 I CB -1.940 35.897 38.000 -0.272 0.000 1.336 250 I HN -0.697 7.425 8.210 -0.084 0.037 0.467 251 S N 8.105 123.753 115.700 -0.087 0.000 2.501 251 S HA -0.063 4.364 4.470 -0.070 0.000 0.220 251 S C -1.150 173.406 174.600 -0.073 0.000 0.997 251 S CA 1.185 59.344 58.200 -0.069 0.000 0.919 251 S CB 0.691 63.863 63.200 -0.046 0.000 0.778 251 S HN 0.202 8.790 8.310 -0.072 -0.322 0.523 252 S N -2.999 112.652 115.700 -0.082 0.000 2.611 252 S HA 0.307 4.733 4.470 -0.074 0.000 0.268 252 S C -2.171 172.384 174.600 -0.076 0.000 1.156 252 S CA -1.873 56.285 58.200 -0.071 0.000 0.817 252 S CB 0.166 63.339 63.200 -0.045 0.000 1.122 252 S HN -0.950 7.324 8.310 -0.091 -0.018 0.466 253 P HA -0.148 4.241 4.420 -0.052 0.000 0.217 253 P C 1.332 178.621 177.300 -0.019 0.000 1.148 253 P CA 2.370 65.447 63.100 -0.038 0.000 0.828 253 P CB -0.061 31.630 31.700 -0.016 0.000 0.783 254 S N -1.254 114.435 115.700 -0.018 0.000 2.359 254 S HA -0.255 4.218 4.470 0.005 0.000 0.224 254 S C 2.347 176.940 174.600 -0.011 0.000 1.035 254 S CA 3.504 61.699 58.200 -0.008 0.000 1.018 254 S CB -0.860 62.333 63.200 -0.010 0.000 0.876 254 S HN 0.141 8.415 8.310 -0.024 0.022 0.448 255 D N 2.347 122.729 120.400 -0.029 0.000 2.123 255 D HA -0.281 4.475 4.640 -0.025 -0.131 0.196 255 D C 2.237 178.519 176.300 -0.030 0.000 0.992 255 D CA 3.288 57.267 54.000 -0.035 0.000 0.833 255 D CB -0.280 40.487 40.800 -0.056 0.000 0.954 255 D HN -0.809 7.454 8.370 -0.038 0.084 0.455 256 L N -1.077 120.123 121.223 -0.039 0.000 1.970 256 L HA -0.332 3.996 4.340 -0.021 0.000 0.212 256 L C 1.405 178.288 176.870 0.022 0.000 1.071 256 L CA 3.161 57.992 54.840 -0.014 0.000 0.751 256 L CB -0.093 41.958 42.059 -0.013 0.000 0.889 256 L HN -0.689 7.412 8.230 -0.055 0.096 0.432 257 R N -2.717 117.810 120.500 0.046 0.000 2.115 257 R HA -0.276 4.130 4.340 0.111 0.000 0.230 257 R C 2.465 178.796 176.300 0.052 0.000 1.111 257 R CA 2.411 58.565 56.100 0.088 0.000 0.976 257 R CB -1.392 28.983 30.300 0.125 0.000 0.870 257 R HN -0.588 7.704 8.270 0.037 0.000 0.445 258 E N -1.178 119.035 120.200 0.023 0.000 2.204 258 E HA -0.209 4.150 4.350 0.014 0.000 0.195 258 E C 2.057 178.651 176.600 -0.009 0.000 0.990 258 E CA 2.349 58.753 56.400 0.007 0.000 0.821 258 E CB -0.405 29.294 29.700 -0.003 0.000 0.750 258 E HN -0.192 8.162 8.360 0.017 0.016 0.477 259 K N -2.075 118.315 120.400 -0.017 0.000 2.314 259 K HA -0.024 4.281 4.320 -0.025 0.000 0.198 259 K C 2.034 178.591 176.600 -0.072 0.000 1.045 259 K CA 0.446 56.715 56.287 -0.030 0.000 0.988 259 K CB -0.320 32.170 32.500 -0.016 0.000 0.783 259 K HN -0.510 7.593 8.250 -0.010 0.142 0.484 260 L N 0.064 121.221 121.223 -0.111 0.000 2.044 260 L HA -0.333 3.812 4.340 -0.325 0.000 0.205 260 L C 1.714 178.427 176.870 -0.262 0.000 1.075 260 L CA 3.470 58.122 54.840 -0.312 0.000 0.747 260 L CB -0.397 41.364 42.059 -0.496 0.000 0.903 260 L HN -0.329 7.711 8.230 -0.060 0.155 0.435 261 S N -1.608 114.060 115.700 -0.053 0.000 2.402 261 S HA -0.373 4.157 4.470 0.099 0.000 0.229 261 S C 2.153 176.752 174.600 -0.001 0.000 1.021 261 S CA 3.536 61.760 58.200 0.040 0.000 0.974 261 S CB -0.460 62.787 63.200 0.077 0.000 0.800 261 S HN 0.356 8.663 8.310 -0.004 0.000 0.484 262 E N 3.283 123.470 120.200 -0.021 0.000 2.058 262 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 262 E C 2.138 178.731 176.600 -0.011 0.000 0.997 262 E CA 2.741 59.134 56.400 -0.012 0.000 0.801 262 E CB -0.388 29.301 29.700 -0.018 0.000 0.746 262 E HN -0.681 7.572 8.360 -0.029 0.089 0.450 263 L N -2.243 118.953 121.223 -0.045 0.000 2.156 263 L HA -0.276 4.049 4.340 -0.024 0.000 0.208 263 L C 1.946 178.799 176.870 -0.029 0.000 1.095 263 L CA 2.347 57.160 54.840 -0.045 0.000 0.770 263 L CB -0.372 41.639 42.059 -0.082 0.000 0.914 263 L HN -0.632 7.470 8.230 -0.073 0.085 0.439 264 A N -0.307 122.495 122.820 -0.029 0.000 1.933 264 A HA -0.418 3.917 4.320 0.025 0.000 0.218 264 A C 1.339 178.943 177.584 0.033 0.000 1.175 264 A CA 3.171 55.223 52.037 0.025 0.000 0.628 264 A CB -0.871 18.189 19.000 0.100 0.000 0.814 264 A HN 0.142 8.170 8.150 -0.060 0.086 0.444 265 D N -1.177 119.247 120.400 0.040 0.000 2.117 265 D HA -0.344 4.334 4.640 0.063 0.000 0.197 265 D C 1.896 178.229 176.300 0.055 0.000 0.987 265 D CA 3.458 57.499 54.000 0.069 0.000 0.829 265 D CB 0.110 40.986 40.800 0.126 0.000 0.961 265 D HN 0.027 8.416 8.370 0.032 0.000 0.460 266 A N -1.383 121.461 122.820 0.040 0.000 1.972 266 A HA -0.203 4.133 4.320 0.028 0.000 0.219 266 A C 1.848 179.440 177.584 0.014 0.000 1.169 266 A CA 2.375 54.427 52.037 0.025 0.000 0.635 266 A CB -0.445 18.564 19.000 0.016 0.000 0.810 266 A HN -0.674 7.496 8.150 0.034 0.000 0.446 267 K N -2.480 117.928 120.400 0.012 0.000 2.031 267 K HA -0.090 4.232 4.320 0.003 0.000 0.205 267 K C 1.450 178.058 176.600 0.014 0.000 1.049 267 K CA 0.190 56.482 56.287 0.008 0.000 0.939 267 K CB 0.814 33.318 32.500 0.007 0.000 0.717 267 K HN -0.439 7.717 8.250 0.013 0.102 0.438 268 G N -1.304 107.509 108.800 0.020 0.000 2.167 268 G HA2 -0.272 3.701 3.960 0.021 0.000 0.194 268 G HA3 -0.272 3.701 3.960 0.022 0.000 0.194 268 G C -1.115 173.796 174.900 0.018 0.000 1.027 268 G CA -0.113 44.999 45.100 0.021 0.000 0.717 268 G HN 0.250 8.443 8.290 0.024 0.111 0.501 269 G N -2.535 106.277 108.800 0.021 0.000 2.521 269 G HA2 0.539 4.517 3.960 0.031 0.000 0.323 269 G HA3 0.539 4.534 3.960 0.059 0.000 0.323 269 G C -1.646 173.235 174.900 -0.031 0.000 1.211 269 G CA -1.332 43.785 45.100 0.028 0.000 0.979 269 G HN -0.511 7.795 8.290 0.026 0.000 0.490 270 K N -1.552 118.794 120.400 -0.091 0.000 2.399 270 K HA 0.275 4.393 4.320 -0.336 0.000 0.196 270 K C -0.366 175.812 176.600 -0.705 0.000 1.103 270 K CA -0.865 55.167 56.287 -0.423 0.000 0.986 270 K CB 3.004 35.171 32.500 -0.554 0.000 0.952 270 K HN 0.050 8.308 8.250 0.015 0.000 0.541 271 Y N -4.357 116.004 120.300 0.102 0.000 2.615 271 Y HA 0.176 4.692 4.550 -0.056 0.000 0.341 271 Y C -2.020 174.002 175.900 0.203 0.000 1.089 271 Y CA -1.866 56.266 58.100 0.054 0.000 1.049 271 Y CB 3.485 41.958 38.460 0.022 0.000 1.296 271 Y HN -0.126 8.236 8.280 0.136 0.000 0.470 272 Y N -4.212 116.285 120.300 0.328 0.000 2.386 272 Y HA 0.627 5.546 4.550 0.349 -0.160 0.334 272 Y C -1.955 174.133 175.900 0.313 0.000 1.002 272 Y CA -2.369 55.904 58.100 0.289 0.000 1.068 272 Y CB 2.285 40.837 38.460 0.154 0.000 1.203 272 Y HN 0.435 8.547 8.280 -0.279 0.000 0.443 273 H N 5.851 125.162 119.070 0.403 0.000 2.741 273 H HA 0.342 5.176 4.556 0.141 -0.194 0.282 273 H C -0.763 174.715 175.328 0.250 0.000 1.122 273 H CA -2.162 54.042 56.048 0.261 0.000 1.293 273 H CB 1.104 31.025 29.762 0.264 0.000 1.415 273 H HN 0.908 9.488 8.280 0.680 0.108 0.472 274 I N 7.757 128.307 120.570 -0.033 0.000 2.598 274 I HA -0.285 4.081 4.170 0.073 -0.151 0.284 274 I C 0.632 176.631 176.117 -0.197 0.000 1.140 274 I CA 1.776 63.061 61.300 -0.026 0.000 1.420 274 I CB 0.036 38.066 38.000 0.049 0.000 1.387 274 I HN 0.441 8.646 8.210 -0.008 0.000 0.553 275 I N 2.663 123.190 120.570 -0.073 0.000 4.244 275 I HA 0.367 4.476 4.170 -0.102 0.000 0.318 275 I C -0.632 175.465 176.117 -0.034 0.000 1.282 275 I CA -0.672 60.597 61.300 -0.051 0.000 1.276 275 I CB 1.336 39.356 38.000 0.033 0.000 1.183 275 I HN 0.779 8.979 8.210 -0.016 0.000 0.431 276 A N 0.423 123.219 122.820 -0.040 0.000 2.455 276 A HA 0.393 4.686 4.320 -0.045 0.000 0.300 276 A C -2.634 174.898 177.584 -0.087 0.000 1.040 276 A CA -0.169 51.834 52.037 -0.056 0.000 0.697 276 A CB 3.129 22.091 19.000 -0.063 0.000 1.265 276 A HN -0.501 7.627 8.150 -0.036 0.000 0.407 277 A N 3.419 126.179 122.820 -0.100 0.000 2.466 277 A HA 0.944 5.318 4.320 -0.296 -0.232 0.284 277 A C -1.397 176.083 177.584 -0.173 0.000 1.049 277 A CA -0.210 51.725 52.037 -0.170 0.000 0.760 277 A CB 2.208 21.184 19.000 -0.039 0.000 1.274 277 A HN 0.221 8.328 8.150 -0.072 0.000 0.412 278 R N 2.273 122.575 120.500 -0.330 0.000 2.710 278 R HA 0.317 4.621 4.340 -0.059 0.000 0.270 278 R C -2.709 173.453 176.300 -0.230 0.000 1.021 278 R CA -1.702 54.295 56.100 -0.173 0.000 0.889 278 R CB 3.029 33.286 30.300 -0.072 0.000 1.243 278 R HN 1.138 9.075 8.270 -0.554 0.000 0.464 279 E N 2.838 123.047 120.200 0.016 0.000 2.152 279 E HA 0.116 4.540 4.350 0.123 0.000 0.285 279 E C -0.488 176.175 176.600 0.105 0.000 1.043 279 E CA 0.451 56.919 56.400 0.115 0.000 0.839 279 E CB -0.079 29.733 29.700 0.186 0.000 1.069 279 E HN 0.395 8.794 8.360 0.065 0.000 0.399 280 H N 6.101 125.158 119.070 -0.021 0.000 2.524 280 H HA -0.031 4.510 4.556 -0.026 0.000 0.280 280 H C -0.246 175.084 175.328 0.003 0.000 1.018 280 H CA -0.301 55.734 56.048 -0.022 0.000 1.165 280 H CB 0.724 30.462 29.762 -0.040 0.000 1.411 280 H HN 0.495 8.870 8.280 0.158 0.000 0.569 281 G N 0.754 109.572 108.800 0.029 0.000 2.214 281 G HA2 -0.201 3.749 3.960 -0.017 0.000 0.200 281 G HA3 -0.201 3.734 3.960 -0.041 0.000 0.200 281 G C -2.122 172.805 174.900 0.045 0.000 1.126 281 G CA 0.026 45.124 45.100 -0.002 0.000 1.284 281 G HN -0.315 7.907 8.290 0.077 0.114 0.493 282 P HA 0.043 4.493 4.420 0.049 0.000 0.236 282 P C -1.560 175.790 177.300 0.083 0.000 1.177 282 P CA 0.548 63.680 63.100 0.053 0.000 0.773 282 P CB 0.493 32.214 31.700 0.035 0.000 0.878 283 N N -1.946 116.817 118.700 0.105 0.000 2.405 283 N HA 0.322 5.299 4.740 0.125 -0.161 0.299 283 N C -1.963 173.656 175.510 0.181 0.000 1.075 283 N CA -0.652 52.476 53.050 0.130 0.000 0.884 283 N CB 3.149 41.700 38.487 0.107 0.000 1.194 283 N HN -0.862 7.523 8.380 0.099 0.054 0.491 284 F N 4.088 124.058 119.950 0.033 0.000 2.420 284 F HA 0.277 4.828 4.527 0.040 0.000 0.342 284 F C -2.031 173.775 175.800 0.010 0.000 1.113 284 F CA -1.341 56.675 58.000 0.026 0.000 1.059 284 F CB 2.865 41.873 39.000 0.014 0.000 1.128 284 F HN 0.580 9.038 8.300 0.264 0.000 0.475 285 E N 7.294 127.077 120.200 -0.695 0.000 2.165 285 E HA 0.935 5.441 4.350 -0.287 -0.329 0.266 285 E C -1.757 174.443 176.600 -0.666 0.000 0.889 285 E CA -2.073 54.030 56.400 -0.496 0.000 0.756 285 E CB 3.119 32.620 29.700 -0.331 0.000 1.131 285 E HN 0.783 8.605 8.360 -0.897 0.000 0.411 286 A N 6.212 128.813 122.820 -0.367 0.000 2.357 286 A HA 0.753 5.092 4.320 -0.253 -0.171 0.295 286 A C -2.242 175.278 177.584 -0.106 0.000 1.121 286 A CA -1.293 50.618 52.037 -0.210 0.000 0.742 286 A CB 3.089 22.079 19.000 -0.016 0.000 1.181 286 A HN 1.007 8.905 8.150 -0.224 0.118 0.454 287 V N 5.252 125.113 119.914 -0.088 0.000 2.398 287 V HA 0.466 4.668 4.120 -0.058 -0.117 0.286 287 V C -1.866 174.226 176.094 -0.004 0.000 1.026 287 V CA -1.532 60.736 62.300 -0.053 0.000 0.868 287 V CB 1.880 33.668 31.823 -0.057 0.000 0.982 287 V HN 1.091 9.101 8.190 -0.098 0.121 0.443 288 A N 7.133 129.964 122.820 0.018 0.000 2.398 288 A HA 0.657 5.202 4.320 0.122 -0.152 0.301 288 A C -2.287 175.368 177.584 0.117 0.000 1.041 288 A CA -1.557 50.545 52.037 0.108 0.000 0.711 288 A CB 3.670 22.779 19.000 0.183 0.000 1.240 288 A HN 1.181 9.323 8.150 -0.014 0.000 0.420 289 E N 3.454 123.763 120.200 0.181 0.000 2.249 289 E HA 0.253 4.683 4.350 0.016 -0.071 0.280 289 E C -1.071 175.576 176.600 0.078 0.000 1.016 289 E CA -1.251 55.198 56.400 0.083 0.000 0.830 289 E CB 2.047 31.782 29.700 0.058 0.000 1.081 289 E HN 0.100 8.611 8.360 0.251 0.000 0.395 290 V N 3.344 123.215 119.914 -0.071 0.000 2.509 290 V HA 0.198 4.609 4.120 0.253 -0.139 0.284 290 V C -0.637 175.339 176.094 -0.197 0.000 1.047 290 V CA -0.121 62.195 62.300 0.026 0.000 0.952 290 V CB 0.603 32.451 31.823 0.042 0.000 0.988 290 V HN 0.658 8.651 8.190 -0.122 0.123 0.469 291 Y N 5.179 125.589 120.300 0.182 0.000 2.512 291 Y HA 0.525 5.308 4.550 0.124 -0.159 0.348 291 Y C -1.268 174.751 175.900 0.197 0.000 0.990 291 Y CA -1.467 56.734 58.100 0.169 0.000 1.033 291 Y CB 4.424 42.982 38.460 0.164 0.000 1.259 291 Y HN 1.216 9.617 8.280 0.405 0.122 0.461 292 N N 0.665 119.549 118.700 0.307 0.000 2.404 292 N HA 0.449 5.307 4.740 0.197 0.000 0.297 292 N C 0.059 175.726 175.510 0.263 0.000 1.163 292 N CA -1.838 51.347 53.050 0.225 0.000 0.864 292 N CB 3.265 41.822 38.487 0.117 0.000 1.247 292 N HN 0.560 8.986 8.380 0.278 0.121 0.510 293 D N 2.773 123.314 120.400 0.235 0.000 2.003 293 D HA -0.266 4.510 4.640 0.227 0.000 0.251 293 D C -0.201 176.162 176.300 0.105 0.000 1.063 293 D CA 4.772 58.886 54.000 0.191 0.000 0.968 293 D CB 0.344 41.225 40.800 0.136 0.000 1.349 293 D HN 0.483 8.955 8.370 0.171 0.000 0.514 294 A N -5.147 117.718 122.820 0.074 0.000 2.600 294 A HA 0.229 4.595 4.320 0.077 0.000 0.252 294 A C -0.959 176.659 177.584 0.057 0.000 1.200 294 A CA 0.180 52.256 52.037 0.065 0.000 0.981 294 A CB 1.170 20.201 19.000 0.051 0.000 1.207 294 A HN 0.109 8.298 8.150 0.065 0.000 0.577 295 T N -2.243 112.346 114.554 0.058 0.000 2.661 295 T HA 0.039 4.418 4.350 0.048 0.000 0.305 295 T C -1.944 172.786 174.700 0.051 0.000 1.441 295 T CA -0.646 61.483 62.100 0.049 0.000 0.999 295 T CB 1.227 70.119 68.868 0.040 0.000 1.650 295 T HN -1.006 7.211 8.240 0.067 0.063 0.489 296 K N 3.306 123.734 120.400 0.047 0.000 2.219 296 K HA -0.027 4.319 4.320 0.044 0.000 0.280 296 K C -0.599 176.029 176.600 0.046 0.000 1.104 296 K CA -0.111 56.203 56.287 0.046 0.000 0.925 296 K CB -0.897 31.631 32.500 0.047 0.000 1.261 296 K HN 0.167 8.444 8.250 0.045 0.000 0.445 297 L N 3.111 124.349 121.223 0.025 0.000 2.629 297 L HA -0.367 3.952 4.340 -0.035 0.000 0.595 297 L C -0.930 175.957 176.870 0.029 0.000 1.000 297 L CA 0.545 55.388 54.840 0.005 0.000 1.304 297 L CB -1.697 40.365 42.059 0.004 0.000 1.841 297 L HN 0.216 8.766 8.230 0.023 -0.306 0.901 298 E N 3.594 123.794 120.200 -0.000 0.000 2.318 298 E HA -0.009 4.353 4.350 0.021 0.000 0.265 298 E C -0.367 176.272 176.600 0.065 0.000 1.069 298 E CA -0.608 55.784 56.400 -0.014 0.000 0.893 298 E CB 1.746 31.389 29.700 -0.095 0.000 1.076 298 E HN 0.234 8.572 8.360 -0.036 0.000 0.414 299 H N -0.578 118.555 119.070 0.104 0.000 3.398 299 H HA -0.194 4.361 4.556 -0.002 0.000 0.352 299 H C -0.267 175.117 175.328 0.092 0.000 1.083 299 H CA 0.352 56.452 56.048 0.087 0.000 1.109 299 H CB -1.991 27.887 29.762 0.192 0.000 1.546 299 H HN 0.608 8.843 8.280 -0.075 0.000 0.385 300 H N 0.437 119.626 119.070 0.198 0.000 2.933 300 H HA 0.093 4.715 4.556 0.111 0.000 0.306 300 H C -0.822 174.603 175.328 0.162 0.000 1.142 300 H CA -0.694 55.443 56.048 0.148 0.000 1.193 300 H CB -1.191 28.651 29.762 0.134 0.000 1.330 300 H HN 0.392 8.640 8.280 -0.053 0.000 0.585 301 H N -0.248 118.744 119.070 -0.130 0.000 2.596 301 H HA 0.224 4.761 4.556 -0.031 0.000 0.240 301 H C -1.646 173.404 175.328 -0.464 0.000 1.406 301 H CA 0.272 56.194 56.048 -0.210 0.000 1.504 301 H CB 0.572 30.176 29.762 -0.264 0.000 1.688 301 H HN -0.413 7.760 8.280 0.021 0.120 0.546 302 H N 1.595 120.534 119.070 -0.217 0.000 3.334 302 H HA 0.140 4.643 4.556 -0.087 0.000 0.256 302 H C -1.362 173.885 175.328 -0.136 0.000 1.162 302 H CA -0.198 55.759 56.048 -0.151 0.000 1.030 302 H CB 0.663 30.361 29.762 -0.106 0.000 2.151 302 H HN -0.111 8.003 8.280 -0.277 0.000 0.742 303 H N 0.015 119.080 119.070 -0.007 0.000 2.610 303 H HA 0.143 4.694 4.556 -0.008 0.000 0.336 303 H C 0.212 175.550 175.328 0.017 0.000 1.087 303 H CA 0.964 56.998 56.048 -0.023 0.000 1.405 303 H CB 0.604 30.319 29.762 -0.078 0.000 1.460 303 H HN -0.157 8.021 8.280 -0.169 0.000 0.538 304 H N 0.000 119.130 119.070 0.099 0.000 2.539 304 H HA 0.000 4.572 4.556 0.026 0.000 0.296 304 H CA 0.000 56.075 56.048 0.044 0.000 1.023 304 H CB 0.000 29.780 29.762 0.030 0.000 1.292 304 H HN 0.000 8.144 8.280 -0.227 0.000 0.496