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_T 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 -0.025 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 -0.016 0.000 0.726 508 T N 3.011 117.548 114.554 -0.029 0.000 2.884 508 T HA 0.413 4.763 4.350 0.000 0.000 0.298 508 T C -1.892 172.781 174.700 -0.045 0.000 0.998 508 T CA -0.564 61.518 62.100 -0.029 0.000 1.124 508 T CB 0.454 69.307 68.868 -0.025 0.000 0.931 508 T HN 0.067 nan 8.240 nan 0.000 0.531 509 P HA 0.036 nan 4.420 nan 0.000 0.269 509 P C 0.809 178.043 177.300 -0.110 0.000 1.205 509 P CA -0.195 62.873 63.100 -0.053 0.000 0.780 509 P CB 0.406 32.096 31.700 -0.017 0.000 0.858 510 V N -0.363 119.429 119.914 -0.202 0.000 2.970 510 V HA -0.070 4.050 4.120 0.000 0.000 0.260 510 V C 0.637 176.331 176.094 -0.666 0.000 1.100 510 V CA 1.314 63.339 62.300 -0.458 0.000 1.122 510 V CB -1.358 30.115 31.823 -0.583 0.000 0.721 510 V HN 0.489 nan 8.190 nan 0.000 0.483 511 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