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_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 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 0.030 0.000 1.963 1 C CB 0.000 27.766 27.740 0.044 0.000 2.134 6 P HA 0.066 nan 4.420 nan 0.000 0.266 6 P C 0.563 177.851 177.300 -0.021 0.000 1.195 6 P CA 0.291 63.370 63.100 -0.035 0.000 0.768 6 P CB 0.842 32.517 31.700 -0.042 0.000 0.838 7 G N 0.964 109.759 108.800 -0.009 0.000 2.353 7 G HA2 0.305 4.259 3.960 -0.009 0.000 0.239 7 G HA3 0.305 4.259 3.960 -0.009 0.000 0.239 7 G C 1.091 175.987 174.900 -0.008 0.000 1.295 7 G CA 0.254 45.351 45.100 -0.005 0.000 0.884 7 G HN 0.903 nan 8.290 nan 0.000 0.537 8 G N 0.675 109.470 108.800 -0.008 0.000 2.179 8 G HA2 0.200 4.154 3.960 -0.009 0.000 0.260 8 G HA3 0.200 4.154 3.960 -0.009 0.000 0.260 8 G C 1.461 176.354 174.900 -0.012 0.000 0.977 8 G CA 0.714 45.809 45.100 -0.008 0.000 0.641 8 G HN 2.846 nan 8.290 nan 0.000 0.533 9 G N -1.008 107.782 108.800 -0.016 0.000 2.642 9 G HA2 0.458 4.412 3.960 -0.009 0.000 0.231 9 G HA3 0.458 4.412 3.960 -0.009 0.000 0.231 9 G C 1.105 175.991 174.900 -0.023 0.000 1.338 9 G CA 1.306 46.394 45.100 -0.021 0.000 0.883 9 G HN 2.780 nan 8.290 nan 0.000 0.570 10 G N -3.171 105.615 108.800 -0.024 0.000 2.710 10 G HA2 0.291 4.246 3.960 -0.009 0.000 0.668 10 G HA3 0.291 4.246 3.960 -0.009 0.000 0.668 10 G C 0.024 174.904 174.900 -0.034 0.000 1.320 10 G CA 0.213 45.298 45.100 -0.025 0.000 0.860 10 G HN 2.037 nan 8.290 nan 0.000 0.538 11 V N 0.314 120.208 119.914 -0.033 0.000 2.673 11 V HA 0.317 4.431 4.120 -0.009 0.000 0.303 11 V C 1.781 177.840 176.094 -0.059 0.000 1.046 11 V CA 0.279 62.554 62.300 -0.042 0.000 1.126 11 V CB 0.640 32.444 31.823 -0.031 0.000 0.934 11 V HN 1.184 nan 8.190 nan 0.000 0.487 18 C N 0.911 120.239 119.300 0.047 0.000 2.920 18 C HA 0.441 4.895 4.460 -0.009 0.000 0.114 18 C C 1.275 176.291 174.990 0.043 0.000 2.675 18 C CA -0.673 58.381 59.018 0.060 0.000 1.955 18 C CB -0.391 27.381 27.740 0.055 0.000 3.024 18 C HN 0.159 nan 8.230 nan 0.000 0.366 19 I N 0.000 120.590 120.570 0.034 0.000 2.984 19 I HA 0.000 4.164 4.170 -0.009 0.000 0.288 19 I CA 0.000 61.315 61.300 0.025 0.000 1.566 19 I CB 0.000 38.013 38.000 0.021 0.000 1.214 19 I HN 0.000 nan 8.210 nan 0.000 0.494