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 1hhk_1_F DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.887 176.870 0.028 0.000 1.165 1 L CA 0.000 54.848 54.840 0.013 0.000 0.813 1 L CB 0.000 42.066 42.059 0.011 0.000 0.961 2 L N 3.455 124.692 121.223 0.022 0.000 2.452 2 L HA 0.296 4.636 4.340 -0.000 0.000 0.267 2 L C 0.003 176.923 176.870 0.083 0.000 1.188 2 L CA -0.141 54.727 54.840 0.048 0.000 0.821 2 L CB 0.420 42.487 42.059 0.014 0.000 1.102 2 L HN 0.575 nan 8.230 nan 0.000 0.470 3 F N 0.727 120.660 119.950 -0.029 0.000 2.506 3 F HA 0.278 4.805 4.527 -0.000 0.000 0.351 3 F C 1.025 176.782 175.800 -0.071 0.000 1.136 3 F CA -0.361 57.623 58.000 -0.026 0.000 1.298 3 F CB 1.084 40.088 39.000 0.006 0.000 1.145 3 F HN 0.399 nan 8.300 nan 0.000 0.593 4 G N 4.047 112.328 108.800 -0.865 0.000 3.324 4 G HA2 0.079 4.039 3.960 -0.000 0.000 0.251 4 G HA3 0.079 4.039 3.960 -0.000 0.000 0.251 4 G C -0.970 173.280 174.900 -1.084 0.000 1.072 4 G CA 0.041 44.652 45.100 -0.815 0.000 0.787 4 G HN 0.477 nan 8.290 nan 0.000 0.537 5 Y N 0.654 120.250 120.300 -1.173 0.000 2.377 5 Y HA 0.483 5.033 4.550 -0.000 0.000 0.339 5 Y C -2.096 173.624 175.900 -0.299 0.000 1.011 5 Y CA -2.729 55.013 58.100 -0.597 0.000 1.093 5 Y CB 1.763 39.953 38.460 -0.450 0.000 1.201 5 Y HN -0.075 nan 8.280 nan 0.000 0.455 6 P HA 0.252 nan 4.420 nan 0.000 0.271 6 P C -1.233 176.115 177.300 0.080 0.000 1.218 6 P CA -0.157 62.936 63.100 -0.013 0.000 0.780 6 P CB 0.828 32.533 31.700 0.007 0.000 0.901 7 V N 3.513 123.405 119.914 -0.038 0.000 2.686 7 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 7 V C -1.165 174.878 176.094 -0.084 0.000 1.065 7 V CA -0.472 61.871 62.300 0.072 0.000 0.894 7 V CB 1.515 33.415 31.823 0.128 0.000 1.004 7 V HN 0.409 nan 8.190 nan 0.000 0.424 8 Y N 2.760 123.098 120.300 0.063 0.000 2.425 8 Y HA 0.642 5.192 4.550 0.000 0.000 0.344 8 Y C 0.353 176.273 175.900 0.034 0.000 0.969 8 Y CA -0.937 57.190 58.100 0.044 0.000 1.052 8 Y CB 2.109 40.590 38.460 0.036 0.000 1.215 8 Y HN 0.605 nan 8.280 nan 0.000 0.451 9 V N 0.000 120.021 119.914 0.178 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.365 62.300 0.108 0.000 1.235 9 V CB 0.000 31.866 31.823 0.071 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556