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_C 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 0.000 175.001 174.990 0.018 0.000 1.270 1 C CA 0.000 59.033 59.018 0.024 0.000 1.963 1 C CB 0.000 27.764 27.740 0.041 0.000 2.134 6 P HA 0.128 nan 4.420 nan 0.000 0.265 6 P C 1.002 178.288 177.300 -0.023 0.000 1.193 6 P CA 0.429 63.505 63.100 -0.040 0.000 0.765 6 P CB 1.085 32.759 31.700 -0.043 0.000 0.823 7 G N 3.164 111.958 108.800 -0.010 0.000 2.440 7 G HA2 -0.212 3.751 3.960 0.004 0.000 0.218 7 G HA3 -0.212 3.751 3.960 0.004 0.000 0.218 7 G C 1.357 176.253 174.900 -0.007 0.000 1.154 7 G CA 0.792 45.888 45.100 -0.005 0.000 0.767 7 G HN 0.659 nan 8.290 nan 0.000 0.552 8 G N -0.355 108.440 108.800 -0.008 0.000 3.314 8 G HA2 0.504 4.466 3.960 0.004 0.000 0.238 8 G HA3 0.504 4.466 3.960 0.004 0.000 0.238 8 G C 0.803 175.696 174.900 -0.012 0.000 1.184 8 G CA 0.515 45.610 45.100 -0.008 0.000 0.806 8 G HN 1.305 nan 8.290 nan 0.000 0.536 9 G N -1.453 107.337 108.800 -0.017 0.000 2.728 9 G HA2 0.421 4.384 3.960 0.004 0.000 0.294 9 G HA3 0.421 4.384 3.960 0.004 0.000 0.294 9 G C 0.677 175.563 174.900 -0.023 0.000 1.342 9 G CA 0.156 45.245 45.100 -0.020 0.000 0.866 9 G HN 2.152 nan 8.290 nan 0.000 0.534 10 G N -2.222 106.564 108.800 -0.023 0.000 2.481 10 G HA2 0.280 4.242 3.960 0.004 0.000 0.230 10 G HA3 0.280 4.242 3.960 0.004 0.000 0.230 10 G C 0.629 175.509 174.900 -0.033 0.000 1.210 10 G CA 1.234 46.319 45.100 -0.024 0.000 0.936 10 G HN 2.399 nan 8.290 nan 0.000 0.583 11 V N 1.116 121.009 119.914 -0.035 0.000 2.370 11 V HA 0.574 4.696 4.120 0.004 0.000 0.283 11 V C 1.189 177.247 176.094 -0.061 0.000 1.023 11 V CA 0.033 62.306 62.300 -0.044 0.000 0.857 11 V CB 0.357 32.160 31.823 -0.033 0.000 0.985 11 V HN 1.717 nan 8.190 nan 0.000 0.443 18 C N 0.500 119.818 119.300 0.031 0.000 2.619 18 C HA 0.436 4.898 4.460 0.004 0.000 0.073 18 C C 1.017 176.027 174.990 0.034 0.000 2.364 18 C CA -0.607 58.438 59.018 0.045 0.000 1.846 18 C CB -0.335 27.429 27.740 0.040 0.000 2.824 18 C HN 0.165 nan 8.230 nan 0.000 0.336 19 I N 0.000 120.587 120.570 0.028 0.000 2.984 19 I HA 0.000 4.172 4.170 0.004 0.000 0.288 19 I CA 0.000 61.313 61.300 0.021 0.000 1.566 19 I CB 0.000 38.011 38.000 0.019 0.000 1.214 19 I HN 0.000 nan 8.210 nan 0.000 0.494