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 3obx_1_B DATA FIRST_RESID 5 DATA SEQUENCE PEATAPPEE 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 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 E N 1.165 121.365 120.200 -0.000 0.000 2.191 6 E HA 0.694 5.044 4.350 -0.000 0.000 0.263 6 E C -0.577 176.023 176.600 -0.000 0.000 0.881 6 E CA -0.366 56.034 56.400 -0.000 0.000 0.757 6 E CB 1.639 31.340 29.700 -0.000 0.000 1.147 6 E HN 0.543 8.903 8.360 -0.000 0.000 0.414 7 A N 3.490 126.310 122.820 -0.000 0.000 2.511 7 A HA 0.467 4.787 4.320 -0.000 0.000 0.242 7 A C 0.153 177.737 177.584 -0.000 0.000 1.069 7 A CA 0.493 52.530 52.037 -0.000 0.000 0.763 7 A CB -0.149 18.851 19.000 -0.000 0.000 1.001 7 A HN 0.657 8.807 8.150 -0.000 0.000 0.498 8 T N -1.146 113.408 114.554 -0.000 0.000 2.896 8 T HA 0.825 5.175 4.350 -0.000 0.000 0.297 8 T C -0.570 174.130 174.700 -0.000 0.000 1.108 8 T CA -0.095 62.005 62.100 -0.000 0.000 1.004 8 T CB 1.839 70.707 68.868 -0.000 0.000 1.159 8 T HN 1.978 10.218 8.240 -0.000 0.000 0.499 9 A N 2.099 124.919 122.820 -0.000 0.000 2.539 9 A HA 0.920 5.240 4.320 -0.000 0.000 0.296 9 A C -2.570 175.014 177.584 -0.000 0.000 1.073 9 A CA -1.473 50.563 52.037 -0.000 0.000 0.700 9 A CB 0.415 19.415 19.000 -0.000 0.000 1.296 9 A HN 0.905 9.055 8.150 -0.000 0.000 0.405 10 P HA 0.390 4.810 4.420 -0.000 0.000 0.272 10 P C -2.495 174.805 177.300 -0.000 0.000 1.230 10 P CA -0.650 62.450 63.100 -0.000 0.000 0.788 10 P CB -0.378 31.322 31.700 -0.000 0.000 0.949 11 P HA 0.075 4.495 4.420 -0.000 0.000 0.266 11 P C -0.046 177.254 177.300 -0.000 0.000 1.195 11 P CA 0.054 63.154 63.100 -0.000 0.000 0.768 11 P CB 0.495 32.195 31.700 -0.000 0.000 0.838 12 E N 2.045 122.245 120.200 -0.000 0.000 2.558 12 E HA -0.018 4.332 4.350 -0.000 0.000 0.255 12 E C 0.156 176.756 176.600 -0.000 0.000 0.968 12 E CA 0.672 57.072 56.400 -0.000 0.000 0.939 12 E CB 0.164 29.864 29.700 -0.000 0.000 0.921 12 E HN 0.533 8.893 8.360 -0.000 0.000 0.477 13 E N 0.000 120.200 120.200 -0.000 0.000 2.725 13 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 13 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 13 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 13 E HN 0.000 8.360 8.360 -0.000 0.000 0.440