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 1vqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDEAXXXVXK XEXXQVAPA 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 D N 1.663 122.063 120.400 -0.000 0.000 2.144 2 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 2 D C 0.084 176.384 176.300 -0.000 0.000 0.984 2 D CA 0.861 54.861 54.000 -0.000 0.000 0.834 2 D CB 0.139 40.939 40.800 -0.000 0.000 0.955 2 D HN 0.125 8.495 8.370 -0.000 0.000 0.465 3 E N 1.045 121.245 120.200 -0.000 0.000 1.996 3 E HA 0.034 4.384 4.350 -0.000 0.000 0.280 3 E C 0.006 176.606 176.600 -0.000 0.000 1.092 3 E CA -0.865 55.535 56.400 -0.000 0.000 0.862 3 E CB -0.567 29.133 29.700 -0.000 0.000 1.066 3 E HN -0.218 8.142 8.360 -0.000 0.000 0.396 16 V N 1.937 121.851 119.914 -0.000 0.000 2.392 16 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 16 V C 1.100 177.194 176.094 -0.000 0.000 1.059 16 V CA 3.147 65.447 62.300 -0.000 0.000 1.051 16 V CB -0.469 31.354 31.823 -0.000 0.000 0.658 16 V HN 0.140 8.330 8.190 -0.000 0.000 0.455 17 A N -1.686 121.134 122.820 -0.000 0.000 1.978 17 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 17 A C -0.377 177.207 177.584 -0.000 0.000 1.170 17 A CA 2.511 54.548 52.037 -0.000 0.000 0.636 17 A CB -1.967 17.033 19.000 -0.000 0.000 0.810 17 A HN 0.357 8.507 8.150 -0.000 0.000 0.448 18 P HA -0.003 4.417 4.420 -0.000 0.000 0.210 18 P C -0.103 177.197 177.300 -0.000 0.000 1.192 18 P CA 0.537 63.637 63.100 -0.000 0.000 0.913 18 P CB 0.449 32.149 31.700 -0.000 0.000 0.774 19 A N 0.000 122.820 122.820 -0.000 0.000 2.254 19 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 19 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 19 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 19 A HN 0.000 8.150 8.150 -0.000 0.000 0.486