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 1jpf_1_C DATA FIRST_RESID 1 DATA SEQUENCE SGVENPGGYC L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 G N 2.053 110.854 108.800 0.002 0.000 2.636 2 G HA2 0.479 4.439 3.960 -0.000 0.000 0.246 2 G HA3 0.479 4.439 3.960 -0.000 0.000 0.246 2 G C 0.235 175.137 174.900 0.003 0.000 1.216 2 G CA -0.148 44.953 45.100 0.002 0.000 0.854 2 G HN 0.924 nan 8.290 nan 0.000 0.572 3 V N -0.187 119.730 119.914 0.005 0.000 3.003 3 V HA 0.424 4.544 4.120 -0.000 0.000 0.305 3 V C 0.114 176.211 176.094 0.005 0.000 1.078 3 V CA -0.415 61.889 62.300 0.006 0.000 1.083 3 V CB 1.594 33.423 31.823 0.010 0.000 1.039 3 V HN 0.800 nan 8.190 nan 0.000 0.481 4 E N 3.578 123.780 120.200 0.003 0.000 2.182 4 E HA 0.349 4.699 4.350 -0.000 0.000 0.258 4 E C -1.035 175.566 176.600 0.001 0.000 0.879 4 E CA -0.759 55.640 56.400 -0.001 0.000 0.754 4 E CB 0.728 30.422 29.700 -0.009 0.000 1.162 4 E HN 0.792 nan 8.360 nan 0.000 0.419 5 N N 4.753 123.457 118.700 0.008 0.000 2.468 5 N HA 0.136 4.876 4.740 -0.000 0.000 0.265 5 N C -2.452 173.057 175.510 -0.001 0.000 1.199 5 N CA -1.102 51.961 53.050 0.022 0.000 0.928 5 N CB 0.317 38.823 38.487 0.031 0.000 1.059 5 N HN 0.328 nan 8.380 nan 0.000 0.467 6 P HA -0.003 nan 4.420 nan 0.000 0.258 6 P C 1.146 178.362 177.300 -0.140 0.000 1.172 6 P CA 0.073 63.084 63.100 -0.147 0.000 0.762 6 P CB 0.408 31.934 31.700 -0.290 0.000 0.764 7 G N 3.543 112.253 108.800 -0.150 0.000 2.505 7 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 7 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 7 G C 1.283 176.137 174.900 -0.077 0.000 1.145 7 G CA 0.780 45.823 45.100 -0.094 0.000 0.761 7 G HN 0.658 nan 8.290 nan 0.000 0.571 8 G N -1.234 107.469 108.800 -0.162 0.000 3.383 8 G HA2 0.351 4.311 3.960 -0.000 0.000 0.251 8 G HA3 0.351 4.311 3.960 -0.000 0.000 0.251 8 G C -0.016 175.018 174.900 0.224 0.000 1.203 8 G CA -0.505 44.576 45.100 -0.031 0.000 0.852 8 G HN 0.526 nan 8.290 nan 0.000 0.531 9 Y N 0.299 120.599 120.300 -0.000 0.000 2.480 9 Y HA 0.261 4.811 4.550 -0.000 0.000 0.356 9 Y C 0.565 176.465 175.900 -0.000 0.000 0.922 9 Y CA -1.441 56.659 58.100 -0.000 0.000 1.146 9 Y CB 0.200 38.660 38.460 -0.000 0.000 1.185 9 Y HN 0.026 nan 8.280 nan 0.000 0.624 10 C N 1.280 120.666 119.300 0.144 0.000 2.480 10 C HA 0.317 4.777 4.460 -0.000 0.000 0.358 10 C C 1.183 176.205 174.990 0.053 0.000 1.309 10 C CA -0.523 58.542 59.018 0.079 0.000 2.465 10 C CB 0.246 28.017 27.740 0.053 0.000 2.379 10 C HN 0.547 nan 8.230 nan 0.000 0.642 11 L N 0.000 121.243 121.223 0.034 0.000 0.000 11 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 11 L CA 0.000 54.851 54.840 0.018 0.000 0.000 11 L CB 0.000 42.067 42.059 0.014 0.000 0.000 11 L HN 0.000 nan 8.230 nan 0.000 0.000