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 2bap_1_D DATA FIRST_RESID 1180 DATA SEQUENCE GVMDSLLEAL QSGAAF 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 1180 G HA2 0.000 nan 3.960 nan 0.000 0.244 1180 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1180 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1180 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 1181 V N 2.304 122.213 119.914 -0.008 0.000 2.278 1181 V HA 0.076 4.196 4.120 0.000 0.000 0.238 1181 V C 2.611 178.698 176.094 -0.012 0.000 1.039 1181 V CA 1.402 63.696 62.300 -0.011 0.000 1.017 1181 V CB -0.363 31.453 31.823 -0.011 0.000 0.657 1181 V HN 0.607 nan 8.190 nan 0.000 0.462 1182 M N 0.279 119.873 119.600 -0.011 0.000 2.700 1182 M HA -0.105 4.375 4.480 0.000 0.000 0.249 1182 M C 1.104 177.398 176.300 -0.010 0.000 1.082 1182 M CA 0.851 56.144 55.300 -0.012 0.000 1.077 1182 M CB -0.440 32.155 32.600 -0.009 0.000 1.477 1182 M HN 0.405 nan 8.290 nan 0.000 0.529 1183 D N -0.839 119.556 120.400 -0.008 0.000 2.249 1183 D HA -0.019 4.621 4.640 0.000 0.000 0.205 1183 D C 1.851 178.146 176.300 -0.009 0.000 0.962 1183 D CA 0.804 54.801 54.000 -0.006 0.000 0.860 1183 D CB 0.142 40.940 40.800 -0.004 0.000 0.955 1183 D HN 0.277 nan 8.370 nan 0.000 0.505 1184 S N 0.865 116.558 115.700 -0.012 0.000 2.355 1184 S HA -0.060 4.410 4.470 0.000 0.000 0.222 1184 S C 2.260 176.846 174.600 -0.025 0.000 1.031 1184 S CA 0.576 58.767 58.200 -0.017 0.000 0.993 1184 S CB -0.241 62.948 63.200 -0.019 0.000 0.859 1184 S HN 0.226 nan 8.310 nan 0.000 0.453 1185 L N 1.258 122.463 121.223 -0.029 0.000 2.012 1185 L HA -0.115 4.225 4.340 0.000 0.000 0.210 1185 L C 2.341 179.189 176.870 -0.036 0.000 1.073 1185 L CA 1.155 55.969 54.840 -0.044 0.000 0.748 1185 L CB -0.725 41.309 42.059 -0.042 0.000 0.891 1185 L HN 0.275 nan 8.230 nan 0.000 0.431 1186 L N -0.341 120.872 121.223 -0.017 0.000 2.127 1186 L HA -0.236 4.104 4.340 0.000 0.000 0.211 1186 L C 2.589 179.462 176.870 0.005 0.000 1.089 1186 L CA 1.278 56.117 54.840 -0.002 0.000 0.757 1186 L CB -0.445 41.616 42.059 0.003 0.000 0.899 1186 L HN 0.375 nan 8.230 nan 0.000 0.434 1187 E N 0.445 120.644 120.200 -0.002 0.000 2.072 1187 E HA -0.203 4.147 4.350 0.000 0.000 0.191 1187 E C 2.101 178.704 176.600 0.006 0.000 0.985 1187 E CA 1.101 57.503 56.400 0.004 0.000 0.801 1187 E CB -0.010 29.690 29.700 -0.001 0.000 0.750 1187 E HN 0.434 nan 8.360 nan 0.000 0.452 1188 A N 0.236 123.045 122.820 -0.019 0.000 2.248 1188 A HA -0.024 4.296 4.320 0.000 0.000 0.210 1188 A C 1.864 179.428 177.584 -0.034 0.000 1.174 1188 A CA 0.526 52.539 52.037 -0.040 0.000 0.750 1188 A CB -0.226 18.720 19.000 -0.090 0.000 0.780 1188 A HN 0.299 nan 8.150 nan 0.000 0.478 1189 L N -2.122 119.111 121.223 0.016 0.000 2.189 1189 L HA -0.038 4.302 4.340 0.000 0.000 0.199 1189 L C 2.754 179.747 176.870 0.205 0.000 1.074 1189 L CA 0.784 55.691 54.840 0.112 0.000 0.783 1189 L CB -0.326 41.779 42.059 0.076 0.000 0.955 1189 L HN 0.378 nan 8.230 nan 0.000 0.460 1190 Q N -0.689 119.178 119.800 0.112 0.000 2.137 1190 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 1190 Q C 0.594 176.645 176.000 0.084 0.000 0.960 1190 Q CA 0.727 56.584 55.803 0.089 0.000 0.847 1190 Q CB 0.314 29.084 28.738 0.053 0.000 0.915 1190 Q HN 0.240 nan 8.270 nan 0.000 0.448 1191 S N 1.207 116.953 115.700 0.076 0.000 3.940 1191 S HA 0.226 4.696 4.470 0.000 0.000 0.210 1191 S C -0.029 174.636 174.600 0.108 0.000 1.419 1191 S CA -0.453 57.789 58.200 0.071 0.000 0.912 1191 S CB 0.408 63.634 63.200 0.043 0.000 1.489 1191 S HN 0.351 nan 8.310 nan 0.000 0.469 1192 G N 1.250 110.158 108.800 0.179 0.000 2.298 1192 G HA2 0.300 4.260 3.960 0.000 0.000 0.284 1192 G HA3 0.300 4.260 3.960 0.000 0.000 0.284 1192 G C 0.711 175.767 174.900 0.261 0.000 1.013 1192 G CA 0.122 45.441 45.100 0.365 0.000 1.365 1192 G HN 0.679 nan 8.290 nan 0.000 0.415 1193 A N 2.523 125.423 122.820 0.133 0.000 2.226 1193 A HA 0.625 4.945 4.320 0.000 0.000 0.207 1193 A C 1.918 179.481 177.584 -0.035 0.000 1.293 1193 A CA 0.904 52.976 52.037 0.059 0.000 0.968 1193 A CB 0.353 19.367 19.000 0.023 0.000 1.044 1193 A HN 1.255 nan 8.150 nan 0.000 0.493 1194 A N -0.076 122.620 122.820 -0.206 0.000 2.426 1194 A HA 0.587 4.908 4.320 0.000 0.000 0.247 1194 A C -0.099 177.071 177.584 -0.689 0.000 1.389 1194 A CA 0.160 51.950 52.037 -0.412 0.000 1.129 1194 A CB -1.008 17.701 19.000 -0.484 0.000 0.928 1194 A HN 0.360 nan 8.150 nan 0.000 0.557 1195 F N 0.000 119.950 119.950 -0.000 0.000 2.286 1195 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1195 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1195 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 1195 F HN 0.000 nan 8.300 nan 0.000 0.574