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 2z3f_1_R DATA FIRST_RESID 507 DATA SEQUENCE PTPVY 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 507 P HA 0.000 nan 4.420 nan 0.000 0.216 507 P C 0.000 177.285 177.300 -0.026 0.000 1.155 507 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 507 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 508 T N 3.197 117.734 114.554 -0.028 0.000 2.937 508 T HA 0.271 4.621 4.350 0.000 0.000 0.316 508 T C -1.693 172.981 174.700 -0.043 0.000 1.079 508 T CA -0.117 61.966 62.100 -0.029 0.000 1.131 508 T CB 0.057 68.909 68.868 -0.028 0.000 1.000 508 T HN 0.100 nan 8.240 nan 0.000 0.549 509 P HA 0.079 nan 4.420 nan 0.000 0.272 509 P C 0.785 178.020 177.300 -0.108 0.000 1.243 509 P CA -0.296 62.772 63.100 -0.053 0.000 0.803 509 P CB 0.315 32.003 31.700 -0.021 0.000 0.974 510 V N -1.917 117.890 119.914 -0.179 0.000 2.878 510 V HA 0.022 4.142 4.120 0.000 0.000 0.250 510 V C 0.557 176.295 176.094 -0.593 0.000 1.075 510 V CA 1.205 63.252 62.300 -0.421 0.000 1.096 510 V CB -1.016 30.490 31.823 -0.528 0.000 0.724 510 V HN 0.453 nan 8.190 nan 0.000 0.467 511 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 511 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 511 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 511 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 511 Y HN 0.000 nan 8.280 nan 0.000 0.000