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 1hhg_1_C DATA FIRST_RESID 1 DATA SEQUENCE TLTSCNTSV 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 1 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 L N 2.388 123.611 121.223 -0.000 0.000 2.439 2 L HA 0.498 4.838 4.340 -0.000 0.000 0.261 2 L C 1.363 178.233 176.870 -0.000 0.000 1.153 2 L CA -0.539 54.301 54.840 -0.000 0.000 0.808 2 L CB 1.152 43.211 42.059 -0.000 0.000 1.126 2 L HN 0.673 8.903 8.230 -0.000 0.000 0.460 3 T N 0.262 114.816 114.554 -0.000 0.000 2.860 3 T HA 0.092 4.442 4.350 -0.000 0.000 0.299 3 T C 0.010 174.710 174.700 -0.000 0.000 1.045 3 T CA -0.275 61.825 62.100 -0.000 0.000 1.071 3 T CB 0.836 69.704 68.868 -0.000 0.000 0.985 3 T HN 0.498 8.738 8.240 -0.000 0.000 0.537 4 S N 2.049 117.749 115.700 -0.000 0.000 2.498 4 S HA 0.574 5.044 4.470 -0.000 0.000 0.324 4 S C -1.014 173.586 174.600 -0.000 0.000 1.071 4 S CA -0.705 57.495 58.200 -0.000 0.000 1.113 4 S CB -0.379 62.821 63.200 -0.000 0.000 0.976 4 S HN 0.855 9.165 8.310 -0.000 0.000 0.462 5 C N 5.770 125.070 119.300 -0.000 0.000 2.931 5 C HA 0.640 5.100 4.460 -0.000 0.000 0.370 5 C C -0.631 174.359 174.990 -0.000 0.000 1.071 5 C CA -0.731 58.287 59.018 -0.000 0.000 1.266 5 C CB 0.946 28.686 27.740 -0.000 0.000 1.691 5 C HN 0.943 9.173 8.230 -0.000 0.000 0.511 6 N N 2.080 120.780 118.700 -0.000 0.000 2.433 6 N HA 0.156 4.896 4.740 -0.000 0.000 0.270 6 N C -0.514 174.996 175.510 -0.000 0.000 1.354 6 N CA -0.320 52.730 53.050 -0.000 0.000 0.889 6 N CB 0.253 38.740 38.487 -0.000 0.000 1.285 6 N HN 0.620 9.000 8.380 -0.000 0.000 0.503 7 T N 0.244 114.798 114.554 -0.000 0.000 2.780 7 T HA 0.273 4.623 4.350 -0.000 0.000 0.294 7 T C 0.020 174.720 174.700 -0.000 0.000 0.949 7 T CA -0.171 61.929 62.100 -0.000 0.000 1.074 7 T CB 1.291 70.159 68.868 -0.000 0.000 0.910 7 T HN 0.206 8.446 8.240 -0.000 0.000 0.501 8 S N 1.912 117.612 115.700 -0.000 0.000 2.713 8 S HA 0.647 5.117 4.470 -0.000 0.000 0.283 8 S C 0.678 175.278 174.600 -0.000 0.000 1.161 8 S CA -0.906 57.294 58.200 -0.000 0.000 0.999 8 S CB 0.580 63.781 63.200 -0.000 0.000 1.039 8 S HN 0.625 8.935 8.310 -0.000 0.000 0.548 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556