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 2axz_1_H DATA FIRST_RESID 1 DATA SEQUENCE LVTLVFV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.859 176.870 -0.019 0.000 1.165 1 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 1 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 2 V N 1.356 121.257 119.914 -0.021 0.000 2.304 2 V HA 0.292 4.412 4.120 -0.000 0.000 0.262 2 V C 0.273 176.345 176.094 -0.038 0.000 1.061 2 V CA -0.052 62.231 62.300 -0.029 0.000 0.872 2 V CB 1.037 32.844 31.823 -0.026 0.000 1.077 2 V HN 0.753 nan 8.190 nan 0.000 0.480 3 T N 6.156 120.681 114.554 -0.047 0.000 2.909 3 T HA 0.584 4.934 4.350 -0.000 0.000 0.286 3 T C 0.016 174.652 174.700 -0.107 0.000 1.002 3 T CA -0.348 61.716 62.100 -0.060 0.000 1.074 3 T CB 1.135 69.973 68.868 -0.050 0.000 0.984 3 T HN 0.312 nan 8.240 nan 0.000 0.495 4 L N 2.761 123.899 121.223 -0.142 0.000 2.326 4 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 4 L C -0.155 176.475 176.870 -0.399 0.000 1.092 4 L CA -0.886 53.777 54.840 -0.294 0.000 0.810 4 L CB 0.873 42.751 42.059 -0.302 0.000 1.153 4 L HN 0.339 nan 8.230 nan 0.000 0.439 5 V N 1.534 121.127 119.914 -0.535 0.000 2.769 5 V HA 0.567 4.687 4.120 -0.000 0.000 0.312 5 V C -0.581 175.113 176.094 -0.667 0.000 1.058 5 V CA -0.735 61.317 62.300 -0.413 0.000 0.952 5 V CB 1.796 33.493 31.823 -0.210 0.000 1.019 5 V HN 0.480 nan 8.190 nan 0.000 0.445 6 F N 0.801 120.751 119.950 -0.000 0.000 2.605 6 F HA 0.643 5.170 4.527 -0.000 0.000 0.320 6 F C -0.050 175.750 175.800 -0.000 0.000 1.159 6 F CA -0.902 57.098 58.000 -0.000 0.000 0.999 6 F CB 2.102 41.102 39.000 -0.000 0.000 1.258 6 F HN 0.472 nan 8.300 nan 0.000 0.464 7 V N 0.000 120.041 119.914 0.212 0.000 2.409 7 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 7 V CA 0.000 62.367 62.300 0.111 0.000 1.235 7 V CB 0.000 31.877 31.823 0.090 0.000 1.184 7 V HN 0.000 nan 8.190 nan 0.000 0.556