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 1jvq_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEAAAST 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 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 E N 1.070 121.270 120.200 -0.000 0.000 2.224 3 E HA 0.742 5.092 4.350 -0.000 0.000 0.265 3 E C -1.139 175.461 176.600 -0.000 0.000 0.878 3 E CA -0.715 55.685 56.400 -0.000 0.000 0.759 3 E CB 1.413 31.113 29.700 -0.000 0.000 1.164 3 E HN 0.818 9.178 8.360 -0.000 0.000 0.414 4 A N 2.766 125.586 122.820 -0.000 0.000 2.515 4 A HA 0.925 5.245 4.320 -0.000 0.000 0.298 4 A C -1.480 176.104 177.584 -0.000 0.000 1.059 4 A CA -0.131 51.906 52.037 -0.000 0.000 0.698 4 A CB 1.902 20.902 19.000 -0.000 0.000 1.289 4 A HN 0.682 8.832 8.150 -0.000 0.000 0.404 5 A N 0.045 122.865 122.820 -0.000 0.000 2.594 5 A HA 1.014 5.334 4.320 -0.000 0.000 0.295 5 A C -0.547 177.037 177.584 -0.000 0.000 1.071 5 A CA 0.074 52.111 52.037 -0.000 0.000 0.685 5 A CB 1.255 20.255 19.000 -0.000 0.000 1.285 5 A HN 2.679 10.829 8.150 -0.000 0.000 0.405 6 A N 0.039 122.859 122.820 -0.000 0.000 2.609 6 A HA 0.942 5.262 4.320 -0.000 0.000 0.291 6 A C -0.619 176.965 177.584 -0.000 0.000 1.096 6 A CA 0.048 52.085 52.037 -0.000 0.000 0.684 6 A CB 1.421 20.421 19.000 -0.000 0.000 1.282 6 A HN 2.104 10.254 8.150 -0.000 0.000 0.412 7 S N -0.533 115.167 115.700 -0.000 0.000 2.546 7 S HA 0.817 5.287 4.470 -0.000 0.000 0.272 7 S C -0.548 174.052 174.600 -0.000 0.000 1.140 7 S CA -0.052 58.148 58.200 -0.000 0.000 0.920 7 S CB 1.558 64.758 63.200 -0.000 0.000 1.083 7 S HN 1.061 9.371 8.310 -0.000 0.000 0.476 8 T N 0.000 114.554 114.554 -0.000 0.000 3.816 8 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 8 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 8 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 8 T HN 0.000 8.240 8.240 -0.000 0.000 0.658