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 1qow_1_E DATA FIRST_RESID 1 DATA SEQUENCE CXFXLPGGGG VCXLXXECI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.004 174.990 0.023 0.000 1.270 1 C CA 0.000 59.036 59.018 0.031 0.000 1.963 1 C CB 0.000 27.768 27.740 0.046 0.000 2.134 6 P HA 0.052 nan 4.420 nan 0.000 0.266 6 P C 0.529 177.816 177.300 -0.022 0.000 1.195 6 P CA 0.290 63.366 63.100 -0.040 0.000 0.768 6 P CB 0.884 32.557 31.700 -0.046 0.000 0.838 7 G N 1.100 109.896 108.800 -0.008 0.000 2.305 7 G HA2 0.311 4.266 3.960 -0.009 0.000 0.243 7 G HA3 0.311 4.266 3.960 -0.009 0.000 0.243 7 G C 1.103 175.999 174.900 -0.007 0.000 1.288 7 G CA 0.274 45.371 45.100 -0.004 0.000 0.901 7 G HN 0.894 nan 8.290 nan 0.000 0.516 8 G N 0.866 109.661 108.800 -0.008 0.000 2.199 8 G HA2 0.206 4.161 3.960 -0.009 0.000 0.254 8 G HA3 0.206 4.161 3.960 -0.009 0.000 0.254 8 G C 1.426 176.319 174.900 -0.012 0.000 0.982 8 G CA 0.701 45.796 45.100 -0.008 0.000 0.632 8 G HN 2.835 nan 8.290 nan 0.000 0.529 9 G N -0.981 107.809 108.800 -0.017 0.000 2.584 9 G HA2 0.451 4.406 3.960 -0.009 0.000 0.229 9 G HA3 0.451 4.406 3.960 -0.009 0.000 0.229 9 G C 1.146 176.031 174.900 -0.025 0.000 1.320 9 G CA 1.336 46.422 45.100 -0.022 0.000 0.891 9 G HN 2.750 nan 8.290 nan 0.000 0.573 10 G N -2.746 106.038 108.800 -0.026 0.000 2.681 10 G HA2 0.216 4.171 3.960 -0.009 0.000 0.220 10 G HA3 0.216 4.171 3.960 -0.009 0.000 0.220 10 G C 0.186 175.065 174.900 -0.036 0.000 1.353 10 G CA 0.394 45.479 45.100 -0.026 0.000 0.872 10 G HN 2.066 nan 8.290 nan 0.000 0.557 11 V N 0.683 120.576 119.914 -0.035 0.000 2.521 11 V HA 0.350 4.464 4.120 -0.009 0.000 0.286 11 V C 1.722 177.779 176.094 -0.061 0.000 1.034 11 V CA 0.131 62.404 62.300 -0.044 0.000 1.045 11 V CB 0.387 32.191 31.823 -0.032 0.000 0.974 11 V HN 1.142 nan 8.190 nan 0.000 0.480 18 C N 0.937 120.266 119.300 0.048 0.000 2.381 18 C HA 0.441 4.895 4.460 -0.009 0.000 0.079 18 C C 1.110 176.125 174.990 0.042 0.000 2.547 18 C CA -0.640 58.414 59.018 0.060 0.000 1.903 18 C CB -0.430 27.342 27.740 0.054 0.000 2.820 18 C HN 0.168 nan 8.230 nan 0.000 0.319 19 I N 0.000 120.590 120.570 0.033 0.000 2.984 19 I HA 0.000 4.164 4.170 -0.009 0.000 0.288 19 I CA 0.000 61.314 61.300 0.024 0.000 1.566 19 I CB 0.000 38.012 38.000 0.021 0.000 1.214 19 I HN 0.000 nan 8.210 nan 0.000 0.494