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_C 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 0.029 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 0.012 0.000 0.961 2 L N 3.468 124.705 121.223 0.023 0.000 2.452 2 L HA 0.289 4.629 4.340 -0.001 0.000 0.267 2 L C 0.014 176.935 176.870 0.085 0.000 1.188 2 L CA -0.127 54.742 54.840 0.049 0.000 0.821 2 L CB 0.394 42.462 42.059 0.015 0.000 1.102 2 L HN 0.575 nan 8.230 nan 0.000 0.470 3 F N 0.737 120.670 119.950 -0.029 0.000 2.518 3 F HA 0.271 4.797 4.527 -0.002 0.000 0.359 3 F C 1.030 176.788 175.800 -0.071 0.000 1.118 3 F CA -0.345 57.640 58.000 -0.025 0.000 1.287 3 F CB 1.073 40.077 39.000 0.007 0.000 1.132 3 F HN 0.400 nan 8.300 nan 0.000 0.587 4 G N 4.080 112.367 108.800 -0.854 0.000 3.324 4 G HA2 0.077 4.036 3.960 -0.001 0.000 0.251 4 G HA3 0.077 4.036 3.960 -0.001 0.000 0.251 4 G C -0.961 173.289 174.900 -1.083 0.000 1.072 4 G CA 0.039 44.653 45.100 -0.810 0.000 0.787 4 G HN 0.478 nan 8.290 nan 0.000 0.537 5 Y N 0.669 120.265 120.300 -1.172 0.000 2.377 5 Y HA 0.484 5.033 4.550 -0.001 0.000 0.339 5 Y C -2.093 173.625 175.900 -0.304 0.000 1.011 5 Y CA -2.714 55.024 58.100 -0.602 0.000 1.093 5 Y CB 1.764 39.950 38.460 -0.457 0.000 1.201 5 Y HN -0.074 nan 8.280 nan 0.000 0.455 6 P HA 0.259 nan 4.420 nan 0.000 0.271 6 P C -1.239 176.110 177.300 0.082 0.000 1.218 6 P CA -0.171 62.920 63.100 -0.014 0.000 0.780 6 P CB 0.844 32.548 31.700 0.007 0.000 0.901 7 V N 3.476 123.369 119.914 -0.035 0.000 2.686 7 V HA 0.389 4.508 4.120 -0.001 0.000 0.306 7 V C -1.164 174.881 176.094 -0.081 0.000 1.065 7 V CA -0.475 61.870 62.300 0.074 0.000 0.894 7 V CB 1.506 33.407 31.823 0.130 0.000 1.004 7 V HN 0.408 nan 8.190 nan 0.000 0.424 8 Y N 2.759 123.097 120.300 0.064 0.000 2.425 8 Y HA 0.642 5.193 4.550 0.002 0.000 0.344 8 Y C 0.360 176.281 175.900 0.034 0.000 0.969 8 Y CA -0.938 57.189 58.100 0.044 0.000 1.052 8 Y CB 2.101 40.582 38.460 0.035 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 -0.001 0.000 0.244 9 V CA 0.000 62.365 62.300 0.109 0.000 1.235 9 V CB 0.000 31.866 31.823 0.072 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556