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 1vbc_1_0 DATA FIRST_RESID 6 DATA SEQUENCE ISEV 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 6 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 6 I C 0.000 176.117 176.117 -0.000 0.000 1.063 6 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 6 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 7 S N 1.392 117.092 115.700 -0.000 0.000 2.609 7 S HA 0.440 4.910 4.470 -0.000 0.000 0.250 7 S C -1.379 173.221 174.600 -0.000 0.000 1.112 7 S CA -0.254 57.946 58.200 -0.000 0.000 1.102 7 S CB 0.778 63.977 63.200 -0.000 0.000 1.124 7 S HN 0.819 9.129 8.310 -0.000 0.000 0.460 8 E N 4.477 124.677 120.200 -0.000 0.000 2.046 8 E HA 0.483 4.833 4.350 -0.000 0.000 0.279 8 E C 0.194 176.794 176.600 -0.000 0.000 0.989 8 E CA -0.639 55.761 56.400 -0.000 0.000 0.798 8 E CB 0.651 30.351 29.700 -0.000 0.000 1.086 8 E HN 0.510 8.870 8.360 -0.000 0.000 0.399 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556