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 1him_1_P DATA FIRST_RESID 100 DATA SEQUENCE YDVPDYAS 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 100 Y HA 0.000 nan 4.550 nan 0.000 0.201 100 Y C 0.000 175.905 175.900 0.009 0.000 1.272 100 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 100 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 101 D N 3.956 124.287 120.400 -0.116 0.000 2.736 101 D HA 0.565 5.204 4.640 -0.000 0.000 0.243 101 D C -1.502 174.657 176.300 -0.235 0.000 1.304 101 D CA -0.162 53.746 54.000 -0.154 0.000 0.934 101 D CB 1.688 42.460 40.800 -0.046 0.000 1.382 101 D HN 0.579 nan 8.370 nan 0.000 0.571 102 V N 2.223 121.968 119.914 -0.281 0.000 2.732 102 V HA 0.789 4.908 4.120 -0.000 0.000 0.310 102 V C -1.854 174.175 176.094 -0.108 0.000 1.053 102 V CA -1.454 60.702 62.300 -0.240 0.000 0.957 102 V CB 0.886 32.511 31.823 -0.331 0.000 1.018 102 V HN 0.503 nan 8.190 nan 0.000 0.452 103 P HA 0.213 nan 4.420 nan 0.000 0.270 103 P C -0.739 176.548 177.300 -0.022 0.000 1.223 103 P CA -0.008 63.071 63.100 -0.035 0.000 0.785 103 P CB 0.618 32.308 31.700 -0.017 0.000 0.923 104 D N -0.706 119.669 120.400 -0.042 0.000 2.341 104 D HA 0.021 4.661 4.640 -0.000 0.000 0.245 104 D C 1.147 177.419 176.300 -0.047 0.000 1.106 104 D CA -0.303 53.654 54.000 -0.072 0.000 0.905 104 D CB 0.308 41.010 40.800 -0.164 0.000 1.202 104 D HN 0.387 nan 8.370 nan 0.000 0.426 105 Y N 1.500 121.787 120.300 -0.022 0.000 2.333 105 Y HA 0.073 4.623 4.550 -0.001 0.000 0.290 105 Y C 1.612 177.505 175.900 -0.011 0.000 1.144 105 Y CA 0.634 58.725 58.100 -0.015 0.000 1.228 105 Y CB -0.730 37.722 38.460 -0.013 0.000 0.985 105 Y HN 0.257 nan 8.280 nan 0.000 0.542 106 A N 0.170 122.806 122.820 -0.306 0.000 2.307 106 A HA 0.221 4.541 4.320 -0.000 0.000 0.218 106 A C 1.386 178.902 177.584 -0.113 0.000 1.228 106 A CA 0.307 52.224 52.037 -0.201 0.000 0.857 106 A CB -0.672 18.107 19.000 -0.369 0.000 0.897 106 A HN 0.408 nan 8.150 nan 0.000 0.495 107 S N 0.000 115.649 115.700 -0.086 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 107 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 107 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517