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 3al3_1_B DATA FIRST_RESID 1129 DATA SEQUENCE SIYFXPELYD 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 1129 S HA 0.000 nan 4.470 nan 0.000 0.327 1129 S C 0.000 174.276 174.600 -0.540 0.000 1.055 1129 S CA 0.000 57.721 58.200 -0.799 0.000 1.107 1129 S CB 0.000 62.288 63.200 -1.520 0.000 0.593 1130 I N 1.491 121.763 120.570 -0.497 0.000 2.657 1130 I HA -0.024 4.147 4.170 0.003 0.000 0.261 1130 I C 0.915 176.826 176.117 -0.345 0.000 1.212 1130 I CA 1.342 62.379 61.300 -0.439 0.000 1.453 1130 I CB -0.473 37.194 38.000 -0.556 0.000 1.092 1130 I HN 0.646 nan 8.210 nan 0.000 0.452 1131 Y N 0.259 120.485 120.300 -0.124 0.000 2.457 1131 Y HA 0.336 4.891 4.550 0.008 0.000 0.263 1131 Y C 0.870 176.908 175.900 0.230 0.000 1.164 1131 Y CA -0.859 57.254 58.100 0.021 0.000 1.274 1131 Y CB -0.443 38.034 38.460 0.028 0.000 1.097 1131 Y HN 0.012 nan 8.280 nan 0.000 0.523 1135 E N 0.289 120.533 120.200 0.074 0.000 2.425 1135 E HA 0.106 4.458 4.350 0.003 0.000 0.258 1135 E C 0.172 176.788 176.600 0.026 0.000 1.151 1135 E CA -0.131 56.322 56.400 0.089 0.000 0.958 1135 E CB 0.586 30.373 29.700 0.146 0.000 0.968 1135 E HN 0.353 nan 8.360 nan 0.000 0.451 1136 L N 1.413 122.618 121.223 -0.030 0.000 2.627 1136 L HA 0.104 4.445 4.340 0.003 0.000 0.232 1136 L C -0.505 175.995 176.870 -0.617 0.000 1.150 1136 L CA 0.203 54.855 54.840 -0.312 0.000 0.917 1136 L CB -0.166 41.646 42.059 -0.410 0.000 1.104 1136 L HN 0.392 nan 8.230 nan 0.000 0.445 1137 Y N -1.922 118.385 120.300 0.012 0.000 2.553 1137 Y HA 0.320 4.868 4.550 -0.004 0.000 0.347 1137 Y C 0.170 176.076 175.900 0.010 0.000 1.019 1137 Y CA -1.681 56.425 58.100 0.010 0.000 1.032 1137 Y CB 1.000 39.466 38.460 0.009 0.000 1.284 1137 Y HN -0.124 nan 8.280 nan 0.000 0.466 1138 D N 0.000 120.500 120.400 0.166 0.000 6.856 1138 D HA 0.000 4.642 4.640 0.003 0.000 0.175 1138 D CA 0.000 54.060 54.000 0.100 0.000 0.868 1138 D CB 0.000 40.842 40.800 0.070 0.000 0.688 1138 D HN 0.000 nan 8.370 nan 0.000 0.683