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 1i4f_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVYDGREHTV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 V N 0.661 120.596 119.914 0.036 0.000 3.237 2 V HA 0.599 4.718 4.120 -0.001 0.000 0.305 2 V C 0.830 176.979 176.094 0.091 0.000 1.096 2 V CA -0.963 61.377 62.300 0.066 0.000 1.130 2 V CB 0.702 32.562 31.823 0.061 0.000 1.048 2 V HN 1.173 nan 8.190 nan 0.000 0.484 3 Y N 3.574 123.879 120.300 0.009 0.000 2.895 3 Y HA 0.135 4.685 4.550 0.000 0.000 0.334 3 Y C 0.970 176.876 175.900 0.010 0.000 1.261 3 Y CA 0.452 58.559 58.100 0.012 0.000 1.560 3 Y CB 0.303 38.774 38.460 0.018 0.000 1.253 3 Y HN 0.970 nan 8.280 nan 0.000 0.582 4 D N 2.564 122.638 120.400 -0.544 0.000 2.479 4 D HA 0.234 4.873 4.640 -0.001 0.000 0.218 4 D C 0.689 176.626 176.300 -0.604 0.000 1.177 4 D CA 0.211 53.945 54.000 -0.443 0.000 0.830 4 D CB -0.219 40.462 40.800 -0.198 0.000 1.014 4 D HN 0.622 nan 8.370 nan 0.000 0.503 5 G N -0.126 107.932 108.800 -1.237 0.000 2.583 5 G HA2 0.364 4.323 3.960 -0.001 0.000 0.280 5 G HA3 0.364 4.323 3.960 -0.001 0.000 0.280 5 G C -0.492 174.185 174.900 -0.372 0.000 1.376 5 G CA -1.128 43.577 45.100 -0.658 0.000 1.043 5 G HN 0.185 nan 8.290 nan 0.000 0.538 6 R N 0.138 120.616 120.500 -0.036 0.000 2.590 6 R HA 0.114 4.454 4.340 -0.001 0.000 0.274 6 R C -0.342 175.981 176.300 0.038 0.000 1.061 6 R CA -0.042 56.040 56.100 -0.029 0.000 1.081 6 R CB 0.350 30.621 30.300 -0.049 0.000 0.984 6 R HN 0.338 nan 8.270 nan 0.000 0.448 7 E N 3.015 123.165 120.200 -0.082 0.000 2.331 7 E HA 0.151 4.501 4.350 -0.001 0.000 0.272 7 E C -0.664 175.736 176.600 -0.333 0.000 1.036 7 E CA -0.073 56.306 56.400 -0.035 0.000 0.864 7 E CB 1.111 30.815 29.700 0.006 0.000 1.035 7 E HN 0.551 nan 8.360 nan 0.000 0.408 8 H N 0.659 119.769 119.070 0.068 0.000 2.667 8 H HA 0.248 4.804 4.556 -0.001 0.000 0.353 8 H C -0.094 175.244 175.328 0.016 0.000 1.072 8 H CA -0.522 55.546 56.048 0.033 0.000 1.214 8 H CB 1.798 31.572 29.762 0.020 0.000 1.600 8 H HN 0.437 nan 8.280 nan 0.000 0.527 9 T N -0.653 113.966 114.554 0.109 0.000 2.928 9 T HA 0.434 4.784 4.350 -0.001 0.000 0.284 9 T C 1.051 175.787 174.700 0.060 0.000 1.008 9 T CA -0.861 61.277 62.100 0.063 0.000 1.057 9 T CB 1.294 70.184 68.868 0.037 0.000 1.018 9 T HN 0.390 nan 8.240 nan 0.000 0.493 10 V N 0.000 119.936 119.914 0.036 0.000 2.409 10 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 10 V CA 0.000 62.314 62.300 0.024 0.000 1.235 10 V CB 0.000 31.831 31.823 0.013 0.000 1.184 10 V HN 0.000 nan 8.190 nan 0.000 0.556