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 1jq9_1_P DATA FIRST_RESID 1 DATA SEQUENCE FLSYK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.812 175.800 0.020 0.000 0.967 1 F CA 0.000 58.007 58.000 0.012 0.000 1.383 1 F CB 0.000 39.006 39.000 0.010 0.000 1.145 2 L N -0.997 120.254 121.223 0.047 0.000 3.153 2 L HA 0.427 4.766 4.340 -0.001 0.000 0.354 2 L C -0.723 176.180 176.870 0.054 0.000 1.300 2 L CA 0.216 55.094 54.840 0.064 0.000 0.831 2 L CB -0.116 41.974 42.059 0.052 0.000 1.209 2 L HN 0.142 nan 8.230 nan 0.000 0.574 3 S N -0.258 115.473 115.700 0.052 0.000 2.513 3 S HA 0.788 5.257 4.470 -0.001 0.000 0.299 3 S C -0.987 173.676 174.600 0.106 0.000 1.087 3 S CA -0.155 58.086 58.200 0.068 0.000 1.012 3 S CB 2.374 65.590 63.200 0.025 0.000 1.044 3 S HN 0.312 nan 8.310 nan 0.000 0.485 4 Y N 3.456 123.757 120.300 0.002 0.000 2.684 4 Y HA 0.585 5.135 4.550 -0.001 0.000 0.373 4 Y C 0.517 176.418 175.900 0.001 0.000 1.291 4 Y CA 0.223 58.325 58.100 0.004 0.000 1.472 4 Y CB 0.229 38.692 38.460 0.005 0.000 1.618 4 Y HN 0.794 nan 8.280 nan 0.000 0.674 5 K N 0.000 120.532 120.400 0.221 0.000 0.000 5 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 5 K CA 0.000 56.361 56.287 0.124 0.000 0.000 5 K CB 0.000 32.569 32.500 0.114 0.000 0.000 5 K HN 0.000 nan 8.250 nan 0.000 0.000