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 3gsq_1_P DATA FIRST_RESID 1 DATA SEQUENCE NLVPSVATV 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 L N 1.281 122.504 121.223 -0.000 0.000 2.467 2 L HA 0.275 4.615 4.340 -0.000 0.000 0.270 2 L C 1.362 178.232 176.870 -0.000 0.000 1.205 2 L CA -0.501 54.339 54.840 -0.000 0.000 0.828 2 L CB 0.637 42.696 42.059 -0.000 0.000 1.101 2 L HN 0.250 8.480 8.230 -0.000 0.000 0.479 3 V N 4.122 124.036 119.914 -0.000 0.000 2.694 3 V HA -0.025 4.095 4.120 -0.000 0.000 0.306 3 V C -1.043 175.051 176.094 -0.000 0.000 1.054 3 V CA -0.698 61.602 62.300 -0.000 0.000 1.161 3 V CB 1.024 32.847 31.823 -0.000 0.000 0.916 3 V HN 0.733 8.923 8.190 -0.000 0.000 0.490 4 P HA -0.010 4.410 4.420 -0.000 0.000 0.218 4 P C -0.107 177.193 177.300 -0.000 0.000 1.149 4 P CA 1.187 64.287 63.100 -0.000 0.000 0.817 4 P CB 0.075 31.775 31.700 -0.000 0.000 0.785 5 S N -1.755 113.945 115.700 -0.000 0.000 2.541 5 S HA 0.536 5.006 4.470 -0.000 0.000 0.271 5 S C -1.206 173.394 174.600 -0.000 0.000 1.133 5 S CA -0.792 57.408 58.200 -0.000 0.000 0.876 5 S CB 1.879 65.079 63.200 -0.000 0.000 1.105 5 S HN -0.230 8.080 8.310 -0.000 0.000 0.470 6 V N 2.342 122.256 119.914 -0.000 0.000 2.409 6 V HA 0.760 4.880 4.120 -0.000 0.000 0.290 6 V C 0.620 176.714 176.094 -0.000 0.000 1.017 6 V CA -0.464 61.836 62.300 -0.000 0.000 0.841 6 V CB 0.871 32.694 31.823 -0.000 0.000 1.003 6 V HN 1.261 9.451 8.190 -0.000 0.000 0.426 7 A N 3.662 126.482 122.820 -0.000 0.000 2.425 7 A HA 0.589 4.909 4.320 -0.000 0.000 0.249 7 A C 0.865 178.449 177.584 -0.000 0.000 1.084 7 A CA 0.238 52.275 52.037 -0.000 0.000 0.781 7 A CB 0.257 19.257 19.000 -0.000 0.000 1.019 7 A HN 1.042 9.192 8.150 -0.000 0.000 0.490 8 T N 0.138 114.692 114.554 -0.000 0.000 2.899 8 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 8 T C 0.594 175.294 174.700 -0.000 0.000 1.033 8 T CA -0.155 61.945 62.100 -0.000 0.000 1.084 8 T CB 0.408 69.276 68.868 -0.000 0.000 0.979 8 T HN 1.603 9.843 8.240 -0.000 0.000 0.532 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