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 2os6_1_B DATA FIRST_RESID 90 DATA SEQUENCE VENKVTDL 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 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V C 0.000 176.094 176.094 -0.000 0.000 1.182 90 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 90 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 91 E N 1.747 121.947 120.200 -0.000 0.000 2.428 91 E HA 0.165 4.515 4.350 -0.000 0.000 0.307 91 E C -1.244 175.356 176.600 -0.000 0.000 0.902 91 E CA 0.320 56.720 56.400 -0.000 0.000 0.799 91 E CB 0.985 30.685 29.700 -0.000 0.000 1.351 91 E HN -0.028 8.332 8.360 -0.000 0.000 0.392 92 N N 2.744 121.444 118.700 -0.000 0.000 2.538 92 N HA 0.128 4.868 4.740 -0.000 0.000 0.291 92 N C -0.364 175.146 175.510 -0.000 0.000 1.323 92 N CA 0.154 53.204 53.050 -0.000 0.000 0.934 92 N CB 0.238 38.725 38.487 -0.000 0.000 1.255 92 N HN 0.132 8.512 8.380 -0.000 0.000 0.509 93 K N -0.392 120.008 120.400 -0.000 0.000 3.307 93 K HA 0.150 4.470 4.320 -0.000 0.000 0.188 93 K C -2.102 174.498 176.600 -0.000 0.000 1.063 93 K CA -0.030 56.257 56.287 -0.000 0.000 0.949 93 K CB 0.223 32.723 32.500 -0.000 0.000 0.707 93 K HN -0.287 7.896 8.250 -0.000 0.067 0.441 94 V N -0.049 119.865 119.914 -0.000 0.000 2.483 94 V HA 0.133 4.253 4.120 -0.000 0.000 0.295 94 V C -0.702 175.392 176.094 -0.000 0.000 1.035 94 V CA -0.480 61.820 62.300 -0.000 0.000 0.896 94 V CB 0.635 32.458 31.823 -0.000 0.000 0.986 94 V HN -0.245 7.945 8.190 -0.000 0.000 0.447 95 T N 7.436 121.990 114.554 -0.000 0.000 2.928 95 T HA 0.220 4.570 4.350 -0.000 0.000 0.296 95 T C -1.507 173.193 174.700 -0.000 0.000 1.000 95 T CA -0.227 61.873 62.100 -0.000 0.000 0.989 95 T CB 1.312 70.180 68.868 -0.000 0.000 1.005 95 T HN 0.032 8.272 8.240 -0.000 0.000 0.442 96 D N 5.022 125.422 120.400 -0.000 0.000 2.408 96 D HA 0.225 4.865 4.640 -0.000 0.000 0.243 96 D C -1.284 175.016 176.300 -0.000 0.000 1.075 96 D CA -0.056 53.944 54.000 -0.000 0.000 0.832 96 D CB 0.915 41.715 40.800 -0.000 0.000 1.162 96 D HN 0.035 8.405 8.370 -0.000 0.000 0.515 97 L N 0.000 121.223 121.223 -0.000 0.000 2.949 97 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 97 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 97 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 97 L HN 0.000 8.230 8.230 -0.000 0.000 0.502