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 1n6e_1_B DATA FIRST_RESID 1203 DATA SEQUENCE TQKAAAELTF F 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 1203 T HA 0.000 nan 4.350 nan 0.000 0.228 1203 T C 0.000 174.703 174.700 0.005 0.000 1.109 1203 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1203 T CB 0.000 68.869 68.868 0.002 0.000 0.612 1204 Q N 1.470 121.272 119.800 0.005 0.000 0.344 1204 Q HA -0.142 4.199 4.340 0.001 0.000 0.314 1204 Q C 0.066 176.070 176.000 0.006 0.000 1.090 1204 Q CA 0.678 56.484 55.803 0.006 0.000 0.214 1204 Q CB -0.120 28.623 28.738 0.007 0.000 5.645 1204 Q HN 0.592 nan 8.270 nan 0.000 0.301 1205 K N -0.498 119.906 120.400 0.007 0.000 2.536 1205 K HA 0.602 4.923 4.320 0.001 0.000 0.203 1205 K C -0.215 176.390 176.600 0.008 0.000 1.063 1205 K CA 0.682 56.973 56.287 0.007 0.000 1.063 1205 K CB 1.179 33.682 32.500 0.005 0.000 0.843 1205 K HN 0.512 nan 8.250 nan 0.000 0.521 1206 A N 0.228 123.054 122.820 0.010 0.000 2.622 1206 A HA 0.367 4.688 4.320 0.001 0.000 0.283 1206 A C 0.467 178.060 177.584 0.016 0.000 0.998 1206 A CA -0.146 51.898 52.037 0.011 0.000 0.985 1206 A CB 0.462 19.468 19.000 0.010 0.000 1.236 1206 A HN 0.080 nan 8.150 nan 0.000 0.559 1207 A N 1.359 124.189 122.820 0.017 0.000 2.981 1207 A HA 0.573 4.894 4.320 0.001 0.000 0.280 1207 A C 0.991 178.594 177.584 0.032 0.000 1.797 1207 A CA 0.427 52.478 52.037 0.024 0.000 1.456 1207 A CB -1.365 17.647 19.000 0.020 0.000 1.057 1207 A HN 1.662 nan 8.150 nan 0.000 0.602 1208 A N 2.392 125.233 122.820 0.035 0.000 2.616 1208 A HA 0.165 4.486 4.320 0.001 0.000 0.234 1208 A C 0.504 178.124 177.584 0.061 0.000 1.024 1208 A CA 0.612 52.671 52.037 0.037 0.000 0.758 1208 A CB -0.009 19.010 19.000 0.032 0.000 0.939 1208 A HN 0.736 nan 8.150 nan 0.000 0.510 1209 E N 1.854 122.084 120.200 0.050 0.000 2.873 1209 E HA 0.339 4.689 4.350 0.001 0.000 0.232 1209 E C -1.207 175.418 176.600 0.042 0.000 1.123 1209 E CA -0.431 56.015 56.400 0.076 0.000 0.809 1209 E CB 0.611 30.344 29.700 0.055 0.000 1.366 1209 E HN 0.606 nan 8.360 nan 0.000 0.400 1210 L N -1.224 120.001 121.223 0.003 0.000 2.400 1210 L HA 0.560 4.901 4.340 0.001 0.000 0.264 1210 L C 0.537 177.297 176.870 -0.184 0.000 1.061 1210 L CA -0.762 54.009 54.840 -0.114 0.000 0.799 1210 L CB 0.077 42.013 42.059 -0.204 0.000 1.240 1210 L HN -0.104 nan 8.230 nan 0.000 0.461 1211 T N 1.361 115.793 114.554 -0.204 0.000 2.779 1211 T HA 0.448 4.799 4.350 0.001 0.000 0.296 1211 T C -0.365 174.019 174.700 -0.528 0.000 0.938 1211 T CA 0.317 62.251 62.100 -0.276 0.000 1.119 1211 T CB -0.435 68.275 68.868 -0.265 0.000 0.891 1211 T HN 0.223 nan 8.240 nan 0.000 0.526 1212 F N 3.009 122.729 119.950 -0.383 0.000 2.385 1212 F HA 0.623 5.150 4.527 0.000 0.000 0.336 1212 F C 0.134 175.595 175.800 -0.565 0.000 1.100 1212 F CA -0.864 56.953 58.000 -0.304 0.000 1.116 1212 F CB 0.711 39.620 39.000 -0.151 0.000 1.166 1212 F HN 0.473 nan 8.300 nan 0.000 0.511 1213 F N 0.000 120.028 119.950 0.129 0.000 0.000 1213 F HA 0.000 4.527 4.527 0.001 0.000 0.000 1213 F CA 0.000 58.049 58.000 0.081 0.000 0.000 1213 F CB 0.000 39.017 39.000 0.029 0.000 0.000 1213 F HN 0.000 nan 8.300 nan 0.000 0.000