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 1lhd_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIP 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 54 G C 0.000 175.042 174.900 0.237 0.000 0.946 54 G CA 0.000 45.239 45.100 0.232 0.000 0.502 55 D N 0.288 120.840 120.400 0.253 0.000 2.378 55 D HA 0.180 4.817 4.640 -0.005 0.000 0.227 55 D C -0.074 176.128 176.300 -0.163 0.000 1.012 55 D CA -0.140 53.850 54.000 -0.017 0.000 0.905 55 D CB -0.253 40.470 40.800 -0.128 0.000 0.895 55 D HN 0.023 nan 8.370 nan 0.000 0.532 56 F N 1.237 121.187 119.950 -0.000 0.000 2.410 56 F HA 0.244 4.771 4.527 -0.000 0.000 0.348 56 F C 1.010 176.810 175.800 -0.000 0.000 1.106 56 F CA -0.898 57.102 58.000 -0.000 0.000 1.163 56 F CB 0.676 39.676 39.000 -0.000 0.000 1.129 56 F HN -0.182 nan 8.300 nan 0.000 0.516 57 E N 3.251 123.520 120.200 0.115 0.000 2.289 57 E HA 0.054 4.402 4.350 -0.005 0.000 0.278 57 E C -0.309 176.354 176.600 0.104 0.000 1.032 57 E CA -0.778 55.666 56.400 0.073 0.000 0.854 57 E CB 0.592 30.310 29.700 0.030 0.000 1.046 57 E HN 0.419 nan 8.360 nan 0.000 0.409 58 E N 3.216 123.461 120.200 0.074 0.000 2.467 58 E HA -0.002 4.345 4.350 -0.005 0.000 0.264 58 E C 0.258 176.889 176.600 0.052 0.000 1.020 58 E CA 0.370 56.807 56.400 0.061 0.000 0.945 58 E CB 0.359 30.083 29.700 0.039 0.000 0.942 58 E HN 0.467 nan 8.360 nan 0.000 0.449 59 I N -0.440 120.156 120.570 0.044 0.000 2.437 59 I HA 0.444 4.611 4.170 -0.005 0.000 0.298 59 I C -1.663 174.467 176.117 0.021 0.000 0.984 59 I CA -2.147 59.174 61.300 0.034 0.000 1.214 59 I CB 0.405 38.425 38.000 0.033 0.000 1.365 59 I HN 0.207 nan 8.210 nan 0.000 0.469 60 P HA 0.000 nan 4.420 nan 0.000 0.216 60 P CA 0.000 63.107 63.100 0.012 0.000 0.800 60 P CB 0.000 31.706 31.700 0.011 0.000 0.726