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_D 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 0.000 175.003 174.990 0.022 0.000 1.270 1 C CA 0.000 59.032 59.018 0.023 0.000 1.963 1 C CB 0.000 27.763 27.740 0.038 0.000 2.134 6 P HA 0.041 nan 4.420 nan 0.000 0.264 6 P C 1.043 178.329 177.300 -0.024 0.000 1.193 6 P CA 0.182 63.259 63.100 -0.039 0.000 0.763 6 P CB 1.295 32.970 31.700 -0.042 0.000 0.810 7 G N 3.211 112.003 108.800 -0.013 0.000 2.475 7 G HA2 -0.218 3.744 3.960 0.003 0.000 0.220 7 G HA3 -0.218 3.744 3.960 0.003 0.000 0.220 7 G C 1.264 176.158 174.900 -0.009 0.000 1.125 7 G CA 0.805 45.901 45.100 -0.008 0.000 0.755 7 G HN 0.673 nan 8.290 nan 0.000 0.565 8 G N -0.634 108.160 108.800 -0.011 0.000 3.502 8 G HA2 0.501 4.463 3.960 0.003 0.000 0.267 8 G HA3 0.501 4.463 3.960 0.003 0.000 0.267 8 G C 0.963 175.855 174.900 -0.013 0.000 1.090 8 G CA 0.520 45.614 45.100 -0.010 0.000 0.795 8 G HN 1.129 nan 8.290 nan 0.000 0.535 9 G N -0.187 108.602 108.800 -0.018 0.000 2.569 9 G HA2 0.262 4.224 3.960 0.003 0.000 0.259 9 G HA3 0.262 4.224 3.960 0.003 0.000 0.259 9 G C 1.082 175.967 174.900 -0.025 0.000 1.263 9 G CA 0.635 45.722 45.100 -0.022 0.000 0.928 9 G HN 2.105 nan 8.290 nan 0.000 0.572 10 G N -2.366 106.420 108.800 -0.024 0.000 2.527 10 G HA2 0.092 4.054 3.960 0.003 0.000 0.268 10 G HA3 0.092 4.054 3.960 0.003 0.000 0.268 10 G C 0.354 175.235 174.900 -0.032 0.000 1.175 10 G CA 1.137 46.223 45.100 -0.024 0.000 0.962 10 G HN 2.088 nan 8.290 nan 0.000 0.560 11 V N 1.149 121.044 119.914 -0.031 0.000 2.406 11 V HA 0.448 4.570 4.120 0.003 0.000 0.272 11 V C 1.478 177.540 176.094 -0.053 0.000 1.043 11 V CA -0.111 62.165 62.300 -0.039 0.000 0.915 11 V CB 0.488 32.293 31.823 -0.029 0.000 0.988 11 V HN 1.092 nan 8.190 nan 0.000 0.466 18 C N 0.611 119.930 119.300 0.032 0.000 2.381 18 C HA 0.478 4.940 4.460 0.003 0.000 0.079 18 C C 1.390 176.400 174.990 0.033 0.000 2.547 18 C CA -0.549 58.495 59.018 0.043 0.000 1.903 18 C CB -0.418 27.345 27.740 0.038 0.000 2.820 18 C HN 0.159 nan 8.230 nan 0.000 0.319 19 I N 0.000 120.586 120.570 0.027 0.000 2.984 19 I HA 0.000 4.172 4.170 0.003 0.000 0.288 19 I CA 0.000 61.313 61.300 0.021 0.000 1.566 19 I CB 0.000 38.012 38.000 0.020 0.000 1.214 19 I HN 0.000 nan 8.210 nan 0.000 0.494