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 3hu6_1_C DATA FIRST_RESID 97 DATA SEQUENCE EVTSTT 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 97 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 97 E C 0.000 176.600 176.600 -0.000 0.000 1.382 97 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 97 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 98 V N 2.597 122.511 119.914 -0.000 0.000 2.472 98 V HA 0.935 5.055 4.120 -0.000 0.000 0.290 98 V C 0.685 176.779 176.094 -0.000 0.000 1.037 98 V CA 0.478 62.778 62.300 -0.000 0.000 0.908 98 V CB 1.413 33.236 31.823 -0.000 0.000 0.985 98 V HN 1.357 9.547 8.190 -0.000 0.000 0.454 99 T N 0.921 115.475 114.554 -0.000 0.000 2.754 99 T HA 0.658 5.008 4.350 -0.000 0.000 0.296 99 T C -0.613 174.087 174.700 -0.000 0.000 1.205 99 T CA -0.690 61.410 62.100 -0.000 0.000 1.009 99 T CB 1.914 70.782 68.868 -0.000 0.000 1.368 99 T HN 0.613 8.853 8.240 -0.000 0.000 0.509 100 S N -0.818 114.882 115.700 -0.000 0.000 2.566 100 S HA 0.569 5.039 4.470 -0.000 0.000 0.298 100 S C 1.318 175.918 174.600 -0.000 0.000 1.083 100 S CA 0.077 58.277 58.200 -0.000 0.000 0.978 100 S CB 1.480 64.680 63.200 -0.000 0.000 1.073 100 S HN 1.174 9.484 8.310 -0.000 0.000 0.491 101 T N -0.097 114.457 114.554 -0.000 0.000 3.023 101 T HA 0.097 4.447 4.350 -0.000 0.000 0.266 101 T C 1.081 175.781 174.700 -0.000 0.000 1.093 101 T CA 1.138 63.238 62.100 -0.000 0.000 1.129 101 T CB -0.699 68.169 68.868 -0.000 0.000 0.899 101 T HN 0.750 8.990 8.240 -0.000 0.000 0.491 102 T N 0.000 114.554 114.554 -0.000 0.000 3.816 102 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 102 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 102 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 102 T HN 0.000 8.240 8.240 -0.000 0.000 0.658