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 3fqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQIVYK 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 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.087 176.094 -0.012 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 Q N 4.524 124.311 119.800 -0.022 0.000 2.330 2 Q HA 0.715 5.118 4.340 0.106 0.000 0.269 2 Q C -1.701 174.267 176.000 -0.055 0.000 1.022 2 Q CA -0.722 55.064 55.803 -0.028 0.000 0.796 2 Q CB 1.878 30.600 28.738 -0.027 0.000 1.271 2 Q HN 0.679 nan 8.270 nan 0.000 0.450 3 I N 4.339 124.870 120.570 -0.064 0.000 2.418 3 I HA 0.406 4.639 4.170 0.106 0.000 0.287 3 I C -0.664 175.352 176.117 -0.168 0.000 1.008 3 I CA -0.795 60.413 61.300 -0.153 0.000 1.104 3 I CB 1.573 39.484 38.000 -0.148 0.000 1.264 3 I HN 0.361 nan 8.210 nan 0.000 0.438 4 V N 7.290 127.059 119.914 -0.241 0.000 2.444 4 V HA 0.400 4.583 4.120 0.106 0.000 0.294 4 V C -0.978 174.978 176.094 -0.230 0.000 1.022 4 V CA -0.686 61.529 62.300 -0.143 0.000 0.850 4 V CB 1.747 33.529 31.823 -0.068 0.000 0.992 4 V HN 0.436 nan 8.190 nan 0.000 0.426 5 Y N 4.041 124.341 120.300 -0.000 0.000 2.331 5 Y HA 0.654 5.204 4.550 -0.000 0.000 0.338 5 Y C 0.478 176.378 175.900 -0.000 0.000 0.976 5 Y CA -0.414 57.686 58.100 -0.000 0.000 1.137 5 Y CB 1.470 39.930 38.460 -0.000 0.000 1.172 5 Y HN 0.536 nan 8.280 nan 0.000 0.478 6 K N 0.000 120.479 120.400 0.131 0.000 2.780 6 K HA 0.000 4.384 4.320 0.106 0.000 0.191 6 K CA 0.000 56.335 56.287 0.079 0.000 0.838 6 K CB 0.000 32.525 32.500 0.042 0.000 1.064 6 K HN 0.000 nan 8.250 nan 0.000 0.543