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 1kuz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWKVGFFKRN R 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 M HA 0.000 4.066 4.480 -0.689 0.000 0.227 1 M C 0.000 175.883 176.300 -0.695 0.000 1.140 1 M CA 0.000 54.748 55.300 -0.920 0.000 0.988 1 M CB 0.000 31.474 32.600 -1.877 0.000 1.302 2 W N 0.662 121.895 121.300 -0.111 0.000 4.252 2 W HA 0.332 4.932 4.660 -0.100 0.000 0.192 2 W C 0.641 177.012 176.519 -0.246 0.000 2.591 2 W CA 0.070 57.333 57.345 -0.137 0.000 2.174 2 W CB -0.591 28.794 29.460 -0.124 0.000 1.743 2 W HN -0.342 7.007 8.180 -1.385 0.000 0.516 3 K N 0.718 121.255 120.400 0.229 0.000 2.334 3 K HA 0.020 3.958 4.320 -0.637 0.000 0.195 3 K C 1.183 177.534 176.600 -0.415 0.000 1.045 3 K CA 1.281 57.365 56.287 -0.338 0.000 1.004 3 K CB 0.379 32.642 32.500 -0.395 0.000 0.837 3 K HN -0.219 8.511 8.250 0.800 0.000 0.510 4 V N 2.442 122.403 119.914 0.078 0.000 2.313 4 V HA -0.380 3.944 4.120 0.340 0.000 0.253 4 V C 1.729 177.737 176.094 -0.143 0.000 1.070 4 V CA 2.680 65.006 62.300 0.043 0.000 1.057 4 V CB -0.775 30.871 31.823 -0.295 0.000 0.653 4 V HN -0.075 8.386 8.190 0.516 0.039 0.450 5 G N -2.322 106.297 108.800 -0.302 0.000 2.547 5 G HA2 -0.271 3.620 3.960 -0.115 0.000 0.221 5 G HA3 -0.271 3.585 3.960 -0.174 0.000 0.221 5 G C 0.423 175.303 174.900 -0.034 0.000 1.140 5 G CA 2.379 47.370 45.100 -0.182 0.000 0.760 5 G HN 0.306 8.367 8.290 -0.359 0.014 0.583 6 F N -6.574 113.456 119.950 0.133 0.000 2.729 6 F HA 0.311 4.896 4.527 0.097 0.000 0.315 6 F C -1.458 174.486 175.800 0.240 0.000 1.102 6 F CA -2.189 55.896 58.000 0.142 0.000 1.204 6 F CB -0.071 38.999 39.000 0.116 0.000 1.052 6 F HN -0.335 7.350 8.300 -1.012 0.008 0.551 7 F N 1.664 121.593 119.950 -0.034 0.000 2.383 7 F HA 0.115 4.739 4.527 0.163 0.000 0.287 7 F C 0.634 176.476 175.800 0.071 0.000 1.069 7 F CA 0.884 58.923 58.000 0.065 0.000 1.402 7 F CB 1.804 40.823 39.000 0.031 0.000 1.116 7 F HN -0.393 7.692 8.300 0.037 0.237 0.549 8 K N -1.555 118.921 120.400 0.127 0.000 2.520 8 K HA -0.222 4.102 4.320 0.007 0.000 0.197 8 K C 0.862 177.455 176.600 -0.012 0.000 1.043 8 K CA 1.579 57.887 56.287 0.034 0.000 0.944 8 K CB -0.990 31.537 32.500 0.045 0.000 0.770 8 K HN -0.150 8.080 8.250 0.167 0.120 0.480 9 R N -2.777 117.729 120.500 0.010 0.000 2.279 9 R HA -0.056 4.280 4.340 -0.007 0.000 0.195 9 R C -0.060 176.229 176.300 -0.018 0.000 0.905 9 R CA 0.340 56.446 56.100 0.009 0.000 1.044 9 R CB 0.061 30.392 30.300 0.051 0.000 1.056 9 R HN -0.179 8.029 8.270 0.056 0.095 0.535 10 N N -1.494 117.184 118.700 -0.036 0.000 2.349 10 N HA -0.186 4.541 4.740 -0.022 0.000 0.216 10 N C -0.423 174.911 175.510 -0.293 0.000 1.025 10 N CA 0.267 53.272 53.050 -0.075 0.000 1.074 10 N CB 0.429 38.976 38.487 0.100 0.000 1.323 10 N HN -0.326 7.910 8.380 -0.002 0.143 0.560 11 R N 0.000 120.024 120.500 -0.793 0.000 0.000 11 R HA 0.000 3.184 4.340 -1.926 0.000 0.000 11 R CA 0.000 55.519 56.100 -0.968 0.000 0.000 11 R CB 0.000 29.945 30.300 -0.592 0.000 0.000 11 R HN 0.000 7.620 8.270 -1.083 0.000 0.000