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 3bze_1_P DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTLFL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.003 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 M N 2.222 121.820 119.600 -0.004 0.000 2.283 2 M HA 0.943 5.423 4.480 0.001 0.000 0.314 2 M C 0.472 176.769 176.300 -0.005 0.000 1.153 2 M CA 0.188 55.484 55.300 -0.006 0.000 1.084 2 M CB 1.302 33.897 32.600 -0.008 0.000 1.468 2 M HN 1.757 nan 8.290 nan 0.000 0.474 3 A N 2.280 125.096 122.820 -0.006 0.000 2.548 3 A HA 0.274 4.594 4.320 0.001 0.000 0.247 3 A C -1.491 176.090 177.584 -0.005 0.000 1.067 3 A CA -1.051 50.984 52.037 -0.005 0.000 0.757 3 A CB -0.874 18.122 19.000 -0.006 0.000 0.996 3 A HN 0.802 nan 8.150 nan 0.000 0.504 4 P HA 0.040 nan 4.420 nan 0.000 0.249 4 P C 0.234 177.536 177.300 0.002 0.000 1.229 4 P CA 0.568 63.668 63.100 0.000 0.000 0.788 4 P CB 0.254 31.956 31.700 0.004 0.000 1.072 5 R N -1.076 119.426 120.500 0.003 0.000 2.673 5 R HA 0.573 4.914 4.340 0.001 0.000 0.281 5 R C -1.122 175.177 176.300 -0.002 0.000 0.991 5 R CA -0.361 55.744 56.100 0.009 0.000 0.896 5 R CB 2.031 32.344 30.300 0.022 0.000 1.201 5 R HN -0.239 nan 8.270 nan 0.000 0.457 6 T N 2.169 116.715 114.554 -0.012 0.000 2.693 6 T HA 0.575 4.925 4.350 0.001 0.000 0.278 6 T C -1.133 173.560 174.700 -0.013 0.000 0.994 6 T CA -0.693 61.389 62.100 -0.031 0.000 1.033 6 T CB 0.961 69.783 68.868 -0.077 0.000 1.342 6 T HN 0.392 nan 8.240 nan 0.000 0.538 7 L N 1.475 122.682 121.223 -0.027 0.000 2.331 7 L HA 0.559 4.900 4.340 0.001 0.000 0.275 7 L C -0.979 175.883 176.870 -0.013 0.000 1.022 7 L CA -0.895 53.963 54.840 0.029 0.000 0.812 7 L CB 1.383 43.463 42.059 0.035 0.000 1.257 7 L HN 0.583 nan 8.230 nan 0.000 0.435 8 F N 2.769 122.719 119.950 -0.000 0.000 2.375 8 F HA 0.343 4.870 4.527 -0.000 0.000 0.362 8 F C 0.546 176.346 175.800 -0.000 0.000 1.129 8 F CA -0.154 57.846 58.000 -0.000 0.000 1.154 8 F CB 0.681 39.681 39.000 -0.000 0.000 1.205 8 F HN 0.236 nan 8.300 nan 0.000 0.513 9 L N 0.000 121.293 121.223 0.117 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 0.000 0.249 9 L CA 0.000 54.887 54.840 0.079 0.000 0.813 9 L CB 0.000 42.080 42.059 0.034 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502