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 1yyp_1_B DATA FIRST_RESID 1223 DATA SEQUENCE RRLHLEPAFL PYSVKAHECC 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 1223 R HA 0.000 nan 4.340 nan 0.000 0.208 1223 R C 0.000 176.138 176.300 -0.270 0.000 0.893 1223 R CA 0.000 56.004 56.100 -0.160 0.000 0.921 1223 R CB 0.000 30.186 30.300 -0.190 0.000 0.687 1224 R N 1.037 121.457 120.500 -0.134 0.000 3.197 1224 R HA -0.235 4.105 4.340 -0.000 0.000 0.533 1224 R C -0.029 176.194 176.300 -0.128 0.000 0.609 1224 R CA 2.299 58.341 56.100 -0.097 0.000 0.323 1224 R CB -0.966 29.297 30.300 -0.061 0.000 0.589 1224 R HN 0.338 nan 8.270 nan 0.000 0.241 1225 L N 1.209 122.349 121.223 -0.139 0.000 2.312 1225 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 1225 L C -0.170 176.613 176.870 -0.145 0.000 1.091 1225 L CA -0.402 54.380 54.840 -0.096 0.000 0.846 1225 L CB 0.777 42.797 42.059 -0.064 0.000 1.219 1225 L HN 0.372 nan 8.230 nan 0.000 0.439 1226 H N 3.112 122.180 119.070 -0.004 0.000 2.683 1226 H HA 0.353 4.909 4.556 -0.000 0.000 0.339 1226 H C -0.115 175.223 175.328 0.018 0.000 1.081 1226 H CA -0.073 55.980 56.048 0.009 0.000 1.432 1226 H CB 0.844 30.616 29.762 0.017 0.000 1.462 1226 H HN 0.426 nan 8.280 nan 0.000 0.557 1227 L N 2.368 123.678 121.223 0.145 0.000 2.379 1227 L HA 0.236 4.576 4.340 -0.000 0.000 0.269 1227 L C 0.698 177.702 176.870 0.224 0.000 1.084 1227 L CA -0.944 53.982 54.840 0.143 0.000 0.802 1227 L CB 0.810 42.950 42.059 0.135 0.000 1.175 1227 L HN 0.538 nan 8.230 nan 0.000 0.448 1228 E N 2.057 122.444 120.200 0.312 0.000 2.418 1228 E HA 0.034 4.384 4.350 -0.000 0.000 0.261 1228 E C -1.594 175.135 176.600 0.215 0.000 1.070 1228 E CA -1.462 55.089 56.400 0.252 0.000 0.931 1228 E CB 0.780 30.649 29.700 0.282 0.000 0.954 1228 E HN 0.334 nan 8.360 nan 0.000 0.439 1229 P HA -0.212 nan 4.420 nan 0.000 0.217 1229 P C 0.932 178.256 177.300 0.041 0.000 1.151 1229 P CA 2.111 65.253 63.100 0.069 0.000 0.849 1229 P CB 0.129 31.848 31.700 0.030 0.000 0.787 1230 A N -1.797 121.001 122.820 -0.038 0.000 2.024 1230 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 1230 A C 1.821 179.327 177.584 -0.131 0.000 1.164 1230 A CA 1.532 53.478 52.037 -0.152 0.000 0.643 1230 A CB -1.699 17.101 19.000 -0.334 0.000 0.806 1230 A HN 0.187 nan 8.150 nan 0.000 0.451 1231 F N -0.789 119.248 119.950 0.145 0.000 2.619 1231 F HA 0.153 4.680 4.527 0.000 0.000 0.293 1231 F C 1.911 177.812 175.800 0.169 0.000 1.119 1231 F CA 0.139 58.254 58.000 0.190 0.000 1.445 1231 F CB -0.228 38.832 39.000 0.101 0.000 1.119 1231 F HN 0.061 nan 8.300 nan 0.000 0.573 1232 L N 0.728 122.104 121.223 0.255 0.000 1.997 1232 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 1232 L C -0.416 176.491 176.870 0.062 0.000 1.074 1232 L CA 1.800 56.722 54.840 0.137 0.000 0.763 1232 L CB -2.030 40.081 42.059 0.086 0.000 0.890 1232 L HN 0.080 nan 8.230 nan 0.000 0.434 1233 P HA -0.163 nan 4.420 nan 0.000 0.225 1233 P C 0.619 177.771 177.300 -0.246 0.000 1.148 1233 P CA 1.365 64.347 63.100 -0.197 0.000 0.779 1233 P CB -0.054 31.428 31.700 -0.364 0.000 0.780 1234 Y N -1.120 119.215 120.300 0.059 0.000 2.524 1234 Y HA 0.186 4.736 4.550 -0.000 0.000 0.266 1234 Y C 1.215 177.152 175.900 0.062 0.000 1.180 1234 Y CA -0.380 57.758 58.100 0.064 0.000 1.244 1234 Y CB 0.109 38.626 38.460 0.094 0.000 1.125 1234 Y HN -0.067 nan 8.280 nan 0.000 0.524 1235 S N 0.218 116.013 115.700 0.158 0.000 2.607 1235 S HA 0.832 5.302 4.470 -0.000 0.000 0.303 1235 S C -0.560 174.062 174.600 0.037 0.000 1.086 1235 S CA -0.533 57.724 58.200 0.096 0.000 0.995 1235 S CB 1.922 65.174 63.200 0.087 0.000 1.084 1235 S HN 0.063 nan 8.310 nan 0.000 0.507 1236 V N -1.227 118.692 119.914 0.009 0.000 3.102 1236 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 1236 V C -0.823 175.225 176.094 -0.077 0.000 1.135 1236 V CA -1.299 60.986 62.300 -0.025 0.000 1.022 1236 V CB 1.499 33.317 31.823 -0.009 0.000 1.056 1236 V HN 0.882 nan 8.190 nan 0.000 0.436 1237 K N 1.325 121.631 120.400 -0.156 0.000 2.295 1237 K HA 0.502 4.822 4.320 -0.000 0.000 0.270 1237 K C 1.400 177.852 176.600 -0.247 0.000 1.011 1237 K CA 0.404 56.524 56.287 -0.278 0.000 0.953 1237 K CB 1.429 33.583 32.500 -0.577 0.000 0.956 1237 K HN 1.012 nan 8.250 nan 0.000 0.477 1238 A N 2.657 125.366 122.820 -0.185 0.000 1.948 1238 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 1238 A C 1.899 179.462 177.584 -0.035 0.000 1.177 1238 A CA 2.128 54.112 52.037 -0.089 0.000 0.636 1238 A CB -1.047 17.918 19.000 -0.059 0.000 0.815 1238 A HN 0.945 nan 8.150 nan 0.000 0.449 1239 H N -2.429 116.638 119.070 -0.005 0.000 2.456 1239 H HA 0.057 4.613 4.556 -0.000 0.000 0.296 1239 H C 1.258 176.586 175.328 -0.001 0.000 1.079 1239 H CA 1.263 57.309 56.048 -0.003 0.000 1.322 1239 H CB -0.087 29.673 29.762 -0.003 0.000 1.388 1239 H HN 0.546 nan 8.280 nan 0.000 0.538 1240 E N 1.108 121.442 120.200 0.224 0.000 2.423 1240 E HA 0.280 4.630 4.350 -0.000 0.000 0.198 1240 E C -0.076 176.565 176.600 0.068 0.000 1.038 1240 E CA -0.141 56.368 56.400 0.182 0.000 1.011 1240 E CB -0.808 28.998 29.700 0.178 0.000 1.118 1240 E HN 0.479 nan 8.360 nan 0.000 0.451 1241 C N -0.996 118.332 119.300 0.048 0.000 2.325 1241 C HA 0.830 5.289 4.460 -0.000 0.000 0.370 1241 C C 0.674 175.679 174.990 0.026 0.000 1.217 1241 C CA -0.439 58.593 59.018 0.024 0.000 2.254 1241 C CB 1.263 29.007 27.740 0.007 0.000 2.282 1241 C HN 0.734 nan 8.230 nan 0.000 0.564 1242 C N 0.000 119.310 119.300 0.017 0.000 0.000 1242 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 1242 C CA 0.000 59.027 59.018 0.015 0.000 0.000 1242 C CB 0.000 27.749 27.740 0.015 0.000 0.000 1242 C HN 0.000 nan 8.230 nan 0.000 0.000