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 1fg2_1_I DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 A N 1.416 124.227 122.820 -0.016 0.000 2.304 2 A HA 0.488 4.808 4.320 -0.000 0.000 0.271 2 A C -0.143 177.437 177.584 -0.006 0.000 1.091 2 A CA -0.413 51.610 52.037 -0.023 0.000 0.812 2 A CB 0.976 19.942 19.000 -0.056 0.000 1.056 2 A HN 0.402 nan 8.150 nan 0.000 0.489 3 V N 0.741 120.660 119.914 0.008 0.000 3.003 3 V HA 0.316 4.436 4.120 -0.000 0.000 0.305 3 V C -0.832 175.303 176.094 0.068 0.000 1.078 3 V CA 0.064 62.397 62.300 0.056 0.000 1.083 3 V CB 0.922 32.776 31.823 0.051 0.000 1.039 3 V HN 0.711 nan 8.190 nan 0.000 0.481 4 Y N 5.057 125.381 120.300 0.041 0.000 2.331 4 Y HA 0.436 4.986 4.550 -0.000 0.000 0.334 4 Y C 0.688 176.634 175.900 0.076 0.000 0.960 4 Y CA -0.626 57.504 58.100 0.050 0.000 1.130 4 Y CB 1.302 39.795 38.460 0.055 0.000 1.164 4 Y HN 0.750 nan 8.280 nan 0.000 0.458 5 N N 3.473 122.352 118.700 0.299 0.000 2.444 5 N HA 0.062 4.802 4.740 -0.000 0.000 0.255 5 N C -0.398 175.270 175.510 0.262 0.000 1.255 5 N CA -0.300 52.889 53.050 0.232 0.000 0.933 5 N CB 0.890 39.466 38.487 0.148 0.000 1.143 5 N HN 0.473 nan 8.380 nan 0.000 0.453 6 F N 1.120 121.104 119.950 0.057 0.000 2.593 6 F HA 0.464 4.991 4.527 -0.000 0.000 0.172 6 F C 0.645 176.457 175.800 0.021 0.000 1.020 6 F CA -0.278 57.736 58.000 0.024 0.000 0.945 6 F CB -0.546 38.462 39.000 0.012 0.000 2.122 6 F HN 0.419 nan 8.300 nan 0.000 0.690 7 A N 0.835 123.675 122.820 0.033 0.000 2.531 7 A HA 0.355 4.675 4.320 -0.000 0.000 0.236 7 A C 0.187 177.789 177.584 0.030 0.000 1.062 7 A CA 0.217 52.229 52.037 -0.041 0.000 0.760 7 A CB -0.923 18.133 19.000 0.093 0.000 0.995 7 A HN 0.637 nan 8.150 nan 0.000 0.501 8 T N 0.074 114.624 114.554 -0.007 0.000 2.726 8 T HA 0.332 4.682 4.350 -0.000 0.000 0.294 8 T C 0.837 175.552 174.700 0.026 0.000 1.013 8 T CA -0.438 61.670 62.100 0.013 0.000 0.996 8 T CB -0.017 68.850 68.868 -0.002 0.000 1.016 8 T HN 0.685 nan 8.240 nan 0.000 0.529 9 C N 0.000 119.315 119.300 0.024 0.000 2.653 9 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 9 C CA 0.000 59.033 59.018 0.024 0.000 1.963 9 C CB 0.000 27.752 27.740 0.020 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568