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_C 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 0.000 176.625 176.600 0.042 0.000 0.988 1 K CA 0.000 56.308 56.287 0.034 0.000 0.838 1 K CB 0.000 32.525 32.500 0.041 0.000 1.064 2 A N 1.811 124.662 122.820 0.050 0.000 2.304 2 A HA 0.472 4.790 4.320 -0.003 0.000 0.271 2 A C -0.090 177.548 177.584 0.090 0.000 1.091 2 A CA -0.438 51.634 52.037 0.058 0.000 0.812 2 A CB 1.048 20.081 19.000 0.054 0.000 1.056 2 A HN 0.424 nan 8.150 nan 0.000 0.489 3 V N 1.780 121.738 119.914 0.073 0.000 2.881 3 V HA 0.501 4.619 4.120 -0.003 0.000 0.303 3 V C -0.683 175.497 176.094 0.144 0.000 1.070 3 V CA -0.046 62.295 62.300 0.068 0.000 1.074 3 V CB 0.796 32.626 31.823 0.012 0.000 1.012 3 V HN 0.908 nan 8.190 nan 0.000 0.482 4 Y N 3.672 123.995 120.300 0.039 0.000 2.350 4 Y HA 0.562 5.115 4.550 0.006 0.000 0.338 4 Y C -0.044 175.901 175.900 0.076 0.000 0.961 4 Y CA -1.195 56.934 58.100 0.048 0.000 1.100 4 Y CB 0.412 38.899 38.460 0.044 0.000 1.179 4 Y HN 0.697 nan 8.280 nan 0.000 0.454 5 N N 2.856 121.639 118.700 0.138 0.000 2.444 5 N HA 0.113 4.851 4.740 -0.003 0.000 0.255 5 N C -0.623 174.984 175.510 0.162 0.000 1.255 5 N CA -0.383 52.724 53.050 0.095 0.000 0.933 5 N CB 0.695 39.235 38.487 0.088 0.000 1.143 5 N HN 0.610 nan 8.380 nan 0.000 0.453 6 F N 1.014 120.938 119.950 -0.044 0.000 2.558 6 F HA 0.465 4.987 4.527 -0.010 0.000 0.172 6 F C 0.665 176.470 175.800 0.007 0.000 0.933 6 F CA -0.307 57.678 58.000 -0.025 0.000 0.974 6 F CB -0.538 38.429 39.000 -0.056 0.000 2.263 6 F HN 0.423 nan 8.300 nan 0.000 0.690 7 A N 0.722 123.577 122.820 0.059 0.000 2.498 7 A HA 0.365 4.683 4.320 -0.003 0.000 0.239 7 A C 0.137 177.744 177.584 0.039 0.000 1.068 7 A CA 0.201 52.224 52.037 -0.025 0.000 0.766 7 A CB -0.890 18.153 19.000 0.071 0.000 1.003 7 A HN 0.635 nan 8.150 nan 0.000 0.497 8 T N -0.047 114.509 114.554 0.003 0.000 2.726 8 T HA 0.343 4.691 4.350 -0.003 0.000 0.294 8 T C 0.827 175.541 174.700 0.024 0.000 1.013 8 T CA -0.489 61.620 62.100 0.016 0.000 0.996 8 T CB -0.003 68.866 68.868 0.002 0.000 1.016 8 T HN 0.683 nan 8.240 nan 0.000 0.529 9 C N 0.000 119.313 119.300 0.022 0.000 2.653 9 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 9 C CA 0.000 59.030 59.018 0.020 0.000 1.963 9 C CB 0.000 27.750 27.740 0.017 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568