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_E 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 0.000 176.864 176.870 -0.010 0.000 1.165 1 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 2 V N 0.746 120.654 119.914 -0.010 0.000 2.311 2 V HA 0.416 4.536 4.120 0.000 0.000 0.275 2 V C -0.001 176.082 176.094 -0.019 0.000 1.022 2 V CA -0.171 62.119 62.300 -0.016 0.000 0.830 2 V CB 1.310 33.125 31.823 -0.013 0.000 1.012 2 V HN 0.747 nan 8.190 nan 0.000 0.452 3 T N 6.258 120.794 114.554 -0.030 0.000 2.902 3 T HA 0.611 4.961 4.350 0.000 0.000 0.283 3 T C -0.147 174.509 174.700 -0.075 0.000 1.009 3 T CA -0.399 61.680 62.100 -0.035 0.000 1.051 3 T CB 1.281 70.131 68.868 -0.030 0.000 0.999 3 T HN 0.324 nan 8.240 nan 0.000 0.474 4 L N 3.094 124.269 121.223 -0.080 0.000 2.275 4 L HA 0.521 4.862 4.340 0.000 0.000 0.288 4 L C -0.259 176.407 176.870 -0.339 0.000 1.046 4 L CA -0.892 53.822 54.840 -0.210 0.000 0.805 4 L CB 1.030 43.044 42.059 -0.075 0.000 1.193 4 L HN 0.360 nan 8.230 nan 0.000 0.426 5 V N 1.931 121.527 119.914 -0.530 0.000 2.612 5 V HA 0.522 4.642 4.120 0.000 0.000 0.301 5 V C -0.586 175.029 176.094 -0.800 0.000 1.046 5 V CA -0.639 61.402 62.300 -0.432 0.000 0.946 5 V CB 1.590 33.270 31.823 -0.238 0.000 1.003 5 V HN 0.451 nan 8.190 nan 0.000 0.459 6 F N 1.704 121.654 119.950 -0.000 0.000 2.831 6 F HA 0.584 5.111 4.527 -0.000 0.000 0.346 6 F C -0.164 175.636 175.800 -0.000 0.000 1.224 6 F CA -0.626 57.374 58.000 -0.000 0.000 1.048 6 F CB 1.869 40.869 39.000 -0.000 0.000 1.339 6 F HN 0.280 nan 8.300 nan 0.000 0.514 7 V N 0.000 120.000 119.914 0.143 0.000 2.409 7 V HA 0.000 4.120 4.120 0.000 0.000 0.244 7 V CA 0.000 62.352 62.300 0.086 0.000 1.235 7 V CB 0.000 31.849 31.823 0.043 0.000 1.184 7 V HN 0.000 nan 8.190 nan 0.000 0.556