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 1hin_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 0.000 175.906 175.900 0.010 0.000 1.272 100 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 100 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 101 D N 3.466 123.914 120.400 0.081 0.000 2.383 101 D HA 0.380 5.020 4.640 -0.000 0.000 0.252 101 D C -0.000 176.252 176.300 -0.080 0.000 1.166 101 D CA 0.352 54.344 54.000 -0.013 0.000 0.879 101 D CB 1.857 42.664 40.800 0.011 0.000 1.164 101 D HN 0.485 nan 8.370 nan 0.000 0.462 102 V N 2.651 122.477 119.914 -0.147 0.000 2.427 102 V HA 0.501 4.620 4.120 -0.000 0.000 0.286 102 V C -1.992 174.061 176.094 -0.068 0.000 1.034 102 V CA -1.628 60.585 62.300 -0.146 0.000 0.893 102 V CB 1.054 32.723 31.823 -0.257 0.000 0.982 102 V HN 0.433 nan 8.190 nan 0.000 0.452 103 P HA 0.091 nan 4.420 nan 0.000 0.266 103 P C -0.369 176.929 177.300 -0.003 0.000 1.195 103 P CA 0.125 63.214 63.100 -0.019 0.000 0.768 103 P CB 0.621 32.315 31.700 -0.011 0.000 0.838 104 D N 1.369 121.762 120.400 -0.012 0.000 2.472 104 D HA -0.122 4.518 4.640 -0.000 0.000 0.237 104 D C 1.124 177.436 176.300 0.020 0.000 1.141 104 D CA -0.074 53.916 54.000 -0.017 0.000 0.875 104 D CB 0.240 40.987 40.800 -0.088 0.000 1.192 104 D HN 0.438 nan 8.370 nan 0.000 0.450 105 Y N 1.656 121.939 120.300 -0.029 0.000 2.574 105 Y HA 0.145 4.695 4.550 -0.000 0.000 0.294 105 Y C 1.542 177.431 175.900 -0.018 0.000 1.142 105 Y CA 0.449 58.534 58.100 -0.024 0.000 1.314 105 Y CB -0.527 37.919 38.460 -0.023 0.000 0.991 105 Y HN 0.276 nan 8.280 nan 0.000 0.555 106 A N -0.139 122.563 122.820 -0.197 0.000 2.379 106 A HA 0.260 4.580 4.320 -0.000 0.000 0.236 106 A C 1.210 178.749 177.584 -0.076 0.000 1.272 106 A CA 0.143 52.093 52.037 -0.145 0.000 0.886 106 A CB -0.548 18.289 19.000 -0.272 0.000 0.962 106 A HN 0.360 nan 8.150 nan 0.000 0.504 107 S N 0.000 115.672 115.700 -0.046 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 107 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 107 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517