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 2f74_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATM 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 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.299 56.287 0.019 0.000 0.838 1 K CB 0.000 32.513 32.500 0.022 0.000 1.064 2 A N 1.911 124.751 122.820 0.033 0.000 2.322 2 A HA 0.471 4.793 4.320 0.003 0.000 0.269 2 A C -0.045 177.567 177.584 0.047 0.000 1.094 2 A CA -0.446 51.613 52.037 0.036 0.000 0.807 2 A CB 1.088 20.114 19.000 0.044 0.000 1.047 2 A HN 0.430 nan 8.150 nan 0.000 0.487 3 V N 1.741 121.670 119.914 0.024 0.000 2.924 3 V HA 0.429 4.552 4.120 0.003 0.000 0.305 3 V C -0.621 175.518 176.094 0.076 0.000 1.073 3 V CA 0.202 62.498 62.300 -0.006 0.000 1.098 3 V CB 0.753 32.552 31.823 -0.039 0.000 1.000 3 V HN 0.968 nan 8.190 nan 0.000 0.484 4 Y N 4.049 124.351 120.300 0.003 0.000 2.350 4 Y HA 0.561 5.112 4.550 0.002 0.000 0.338 4 Y C -0.170 175.758 175.900 0.046 0.000 0.961 4 Y CA -1.444 56.671 58.100 0.024 0.000 1.100 4 Y CB 0.378 38.854 38.460 0.027 0.000 1.179 4 Y HN 0.718 nan 8.280 nan 0.000 0.454 5 N N 2.996 121.828 118.700 0.220 0.000 2.444 5 N HA 0.150 4.892 4.740 0.003 0.000 0.255 5 N C -0.593 175.103 175.510 0.310 0.000 1.255 5 N CA -0.467 52.683 53.050 0.165 0.000 0.933 5 N CB 0.676 39.242 38.487 0.133 0.000 1.143 5 N HN 0.580 nan 8.380 nan 0.000 0.453 6 F N 0.953 120.924 119.950 0.035 0.000 2.534 6 F HA 0.474 5.002 4.527 0.002 0.000 0.188 6 F C 0.582 176.411 175.800 0.048 0.000 1.180 6 F CA -0.395 57.632 58.000 0.046 0.000 0.995 6 F CB -0.788 38.207 39.000 -0.008 0.000 1.362 6 F HN 0.418 nan 8.300 nan 0.000 0.632 7 A N 0.789 123.591 122.820 -0.030 0.000 2.498 7 A HA 0.415 4.737 4.320 0.003 0.000 0.239 7 A C 0.259 177.845 177.584 0.004 0.000 1.068 7 A CA 0.292 52.271 52.037 -0.097 0.000 0.766 7 A CB -0.741 18.192 19.000 -0.111 0.000 1.003 7 A HN 0.611 nan 8.150 nan 0.000 0.497 8 T N 0.859 115.407 114.554 -0.011 0.000 2.771 8 T HA 0.580 4.933 4.350 0.003 0.000 0.290 8 T C 0.667 175.371 174.700 0.006 0.000 1.005 8 T CA -0.535 61.571 62.100 0.010 0.000 0.944 8 T CB 0.234 69.103 68.868 0.002 0.000 1.147 8 T HN 0.548 nan 8.240 nan 0.000 0.534 9 M N 0.000 119.606 119.600 0.010 0.000 2.572 9 M HA 0.000 4.482 4.480 0.003 0.000 0.227 9 M CA 0.000 55.305 55.300 0.009 0.000 0.988 9 M CB 0.000 32.607 32.600 0.012 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411