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_Q 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 3.484 118.021 114.554 -0.029 0.000 2.946 508 T HA 0.278 4.628 4.350 0.000 0.000 0.311 508 T C -1.734 172.939 174.700 -0.045 0.000 1.063 508 T CA -0.120 61.961 62.100 -0.031 0.000 1.139 508 T CB 0.129 68.977 68.868 -0.032 0.000 0.994 508 T HN 0.113 nan 8.240 nan 0.000 0.547 509 P HA 0.098 nan 4.420 nan 0.000 0.270 509 P C 0.916 178.151 177.300 -0.109 0.000 1.227 509 P CA -0.331 62.739 63.100 -0.050 0.000 0.788 509 P CB 0.383 32.073 31.700 -0.016 0.000 0.926 510 V N -1.016 118.788 119.914 -0.183 0.000 2.667 510 V HA -0.100 4.020 4.120 0.000 0.000 0.252 510 V C 0.765 176.461 176.094 -0.664 0.000 1.065 510 V CA 1.419 63.446 62.300 -0.454 0.000 1.083 510 V CB -1.263 30.198 31.823 -0.603 0.000 0.692 510 V HN 0.472 nan 8.190 nan 0.000 0.468 511 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