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 2x4t_1_F DATA FIRST_RESID 1 DATA SEQUENCE NLVXMVATV 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 0.975 122.198 121.223 -0.000 0.000 2.473 2 L HA 0.109 4.449 4.340 -0.000 0.000 0.280 2 L C 1.278 178.148 176.870 -0.000 0.000 1.266 2 L CA 0.041 54.880 54.840 -0.000 0.000 0.824 2 L CB 0.196 42.255 42.059 -0.000 0.000 1.091 2 L HN 0.257 8.487 8.230 -0.000 0.000 0.534 6 V N 2.086 122.000 119.914 -0.000 0.000 2.376 6 V HA 0.703 4.823 4.120 -0.000 0.000 0.287 6 V C -0.064 176.030 176.094 -0.000 0.000 1.015 6 V CA -0.957 61.343 62.300 -0.000 0.000 0.834 6 V CB 1.139 32.962 31.823 -0.000 0.000 1.001 6 V HN 0.555 8.745 8.190 -0.000 0.000 0.428 7 A N 4.364 127.184 122.820 -0.000 0.000 2.587 7 A HA 0.418 4.738 4.320 -0.000 0.000 0.233 7 A C 0.872 178.456 177.584 -0.000 0.000 1.049 7 A CA 0.684 52.721 52.037 -0.000 0.000 0.754 7 A CB -0.058 18.942 19.000 -0.000 0.000 0.977 7 A HN 1.014 9.164 8.150 -0.000 0.000 0.509 8 T N -0.003 114.551 114.554 -0.000 0.000 2.927 8 T HA 0.574 4.924 4.350 -0.000 0.000 0.281 8 T C 0.564 175.264 174.700 -0.000 0.000 0.998 8 T CA -0.271 61.829 62.100 -0.000 0.000 1.019 8 T CB 0.820 69.688 68.868 -0.000 0.000 1.061 8 T HN 1.559 9.799 8.240 -0.000 0.000 0.518 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