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 1mqz_1_A 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 4.491 4.460 0.051 0.000 0.325 1 C C 0.000 175.007 174.990 0.028 0.000 1.270 1 C CA 0.000 59.038 59.018 0.033 0.000 1.963 1 C CB 0.000 27.761 27.740 0.035 0.000 2.134 6 P HA 0.091 4.488 4.420 -0.038 0.000 0.270 6 P C -0.693 176.586 177.300 -0.035 0.000 1.223 6 P CA -0.352 62.721 63.100 -0.046 0.000 0.785 6 P CB 0.536 32.208 31.700 -0.046 0.000 0.923 7 G N 0.472 109.257 108.800 -0.024 0.000 2.866 7 G HA2 0.118 4.068 3.960 -0.016 0.000 0.318 7 G HA3 0.118 4.070 3.960 -0.014 0.000 0.318 7 G C -1.656 173.236 174.900 -0.013 0.000 1.336 7 G CA 0.005 45.095 45.100 -0.017 0.000 1.067 7 G HN 0.209 8.486 8.290 -0.023 0.000 0.515 8 G N 2.034 110.827 108.800 -0.013 0.000 2.393 8 G HA2 -0.062 3.893 3.960 -0.007 0.000 0.264 8 G HA3 -0.062 3.891 3.960 -0.011 0.000 0.264 8 G C -0.943 173.952 174.900 -0.008 0.000 1.221 8 G CA 0.677 45.771 45.100 -0.010 0.000 0.912 8 G HN -0.359 7.923 8.290 -0.014 0.000 0.483 9 G N -1.371 107.425 108.800 -0.007 0.000 2.510 9 G HA2 0.060 4.018 3.960 -0.004 0.000 0.212 9 G HA3 0.060 4.017 3.960 -0.004 0.000 0.212 9 G C 0.482 175.378 174.900 -0.007 0.000 1.151 9 G CA 0.179 45.276 45.100 -0.005 0.000 0.817 9 G HN 0.025 8.311 8.290 -0.007 0.000 0.534 10 G N 1.275 110.069 108.800 -0.010 0.000 2.857 10 G HA2 0.275 4.229 3.960 -0.010 0.000 0.326 10 G HA3 0.275 4.228 3.960 -0.012 0.000 0.326 10 G C -1.263 173.626 174.900 -0.019 0.000 0.950 10 G CA -0.537 44.556 45.100 -0.012 0.000 1.400 10 G HN -0.219 8.065 8.290 -0.010 0.000 0.473 11 V N -0.522 119.379 119.914 -0.021 0.000 3.046 11 V HA 0.442 4.538 4.120 -0.039 0.000 0.316 11 V C -0.651 175.416 176.094 -0.044 0.000 1.104 11 V CA -2.198 60.081 62.300 -0.035 0.000 1.006 11 V CB 3.206 35.009 31.823 -0.034 0.000 1.058 11 V HN -0.652 7.529 8.190 -0.016 0.000 0.440 18 C N -0.804 118.564 119.300 0.112 0.000 3.250 18 C HA 0.242 4.809 4.460 0.178 0.000 0.171 18 C C 0.645 175.714 174.990 0.132 0.000 2.610 18 C CA -0.463 58.667 59.018 0.186 0.000 1.049 18 C CB 0.076 28.005 27.740 0.314 0.000 1.243 18 C HN -0.386 7.895 8.230 0.084 0.000 0.713 19 I N 0.000 120.637 120.570 0.112 0.000 2.984 19 I HA 0.000 4.232 4.170 0.104 0.000 0.288 19 I CA 0.000 61.349 61.300 0.082 0.000 1.566 19 I CB 0.000 38.032 38.000 0.053 0.000 1.214 19 I HN 0.000 8.274 8.210 0.106 0.000 0.494