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 2hgt_1_J DATA FIRST_RESID 55 DATA SEQUENCE DFEEIP 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.231 176.300 -0.115 0.000 2.045 55 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 55 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 56 F N 2.446 122.396 119.950 -0.000 0.000 2.628 56 F HA 0.181 4.708 4.527 -0.000 0.000 0.362 56 F C 1.151 176.951 175.800 -0.000 0.000 1.148 56 F CA 0.827 58.827 58.000 -0.000 0.000 1.352 56 F CB 0.438 39.438 39.000 -0.000 0.000 1.081 56 F HN 0.000 nan 8.300 nan 0.000 0.605 57 E N 3.111 123.386 120.200 0.125 0.000 2.248 57 E HA 0.159 4.508 4.350 -0.001 0.000 0.272 57 E C -0.820 175.861 176.600 0.135 0.000 1.008 57 E CA -1.065 55.386 56.400 0.085 0.000 0.856 57 E CB 0.763 30.483 29.700 0.033 0.000 1.120 57 E HN 0.488 nan 8.360 nan 0.000 0.397 58 E N 3.467 123.716 120.200 0.081 0.000 2.480 58 E HA 0.049 4.399 4.350 -0.001 0.000 0.258 58 E C 0.044 176.680 176.600 0.059 0.000 0.984 58 E CA -0.016 56.422 56.400 0.063 0.000 0.930 58 E CB -0.018 29.705 29.700 0.039 0.000 0.936 58 E HN 0.480 nan 8.360 nan 0.000 0.466 59 I N 0.781 121.381 120.570 0.051 0.000 2.404 59 I HA 0.886 5.055 4.170 -0.001 0.000 0.293 59 I C -1.770 174.360 176.117 0.022 0.000 0.992 59 I CA -0.711 60.612 61.300 0.039 0.000 1.149 59 I CB 1.740 39.764 38.000 0.040 0.000 1.315 59 I HN 0.789 nan 8.210 nan 0.000 0.446 60 P HA 0.000 nan 4.420 nan 0.000 0.216 60 P CA 0.000 nan 63.100 nan 0.000 0.800 60 P CB 0.000 nan 31.700 nan 0.000 0.726