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 3ft4_1_P DATA FIRST_RESID 1 DATA SEQUENCE VLRDDLLEA 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 3.000 124.223 121.223 -0.000 0.000 2.473 2 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 2 L C 0.896 177.766 176.870 -0.000 0.000 1.215 2 L CA -0.045 54.795 54.840 -0.000 0.000 0.823 2 L CB 0.278 42.337 42.059 -0.000 0.000 1.099 2 L HN 0.700 8.930 8.230 -0.000 0.000 0.483 3 R N 0.858 121.358 120.500 -0.000 0.000 2.643 3 R HA -0.070 4.270 4.340 -0.000 0.000 0.270 3 R C 0.734 177.034 176.300 -0.000 0.000 1.061 3 R CA -0.190 55.910 56.100 -0.000 0.000 1.107 3 R CB 0.500 30.800 30.300 -0.000 0.000 0.999 3 R HN 0.589 8.859 8.270 -0.000 0.000 0.460 4 D N 0.585 120.985 120.400 -0.000 0.000 2.269 4 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 4 D C -0.664 175.636 176.300 -0.000 0.000 0.963 4 D CA 1.194 55.194 54.000 -0.000 0.000 0.864 4 D CB 0.227 41.027 40.800 -0.000 0.000 0.936 4 D HN 0.478 8.848 8.370 -0.000 0.000 0.505 5 D N -0.984 119.416 120.400 -0.000 0.000 2.836 5 D HA 0.270 4.910 4.640 -0.000 0.000 0.215 5 D C -1.464 174.836 176.300 -0.000 0.000 1.255 5 D CA -0.476 53.524 54.000 -0.000 0.000 0.822 5 D CB 1.138 41.938 40.800 -0.000 0.000 1.656 5 D HN -0.121 8.249 8.370 -0.000 0.000 0.511 6 L N 2.886 124.109 121.223 -0.000 0.000 2.333 6 L HA 0.457 4.797 4.340 -0.000 0.000 0.280 6 L C -0.221 176.649 176.870 -0.000 0.000 1.004 6 L CA -1.138 53.702 54.840 -0.000 0.000 0.820 6 L CB 1.699 43.758 42.059 -0.000 0.000 1.247 6 L HN 0.346 8.576 8.230 -0.000 0.000 0.416 7 L N 3.305 124.528 121.223 -0.000 0.000 2.426 7 L HA 0.190 4.530 4.340 -0.000 0.000 0.271 7 L C 0.373 177.243 176.870 -0.000 0.000 1.169 7 L CA 0.338 55.178 54.840 -0.000 0.000 0.836 7 L CB 0.617 42.676 42.059 -0.000 0.000 1.112 7 L HN 0.493 8.723 8.230 -0.000 0.000 0.465 8 E N 2.492 122.692 120.200 -0.000 0.000 2.404 8 E HA 0.369 4.719 4.350 -0.000 0.000 0.261 8 E C -0.172 176.428 176.600 -0.000 0.000 1.074 8 E CA -0.039 56.361 56.400 -0.000 0.000 0.917 8 E CB 0.596 30.297 29.700 -0.000 0.000 0.965 8 E HN 0.819 9.179 8.360 -0.000 0.000 0.433 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.150 8.150 -0.000 0.000 0.486