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 3dpq_1_C DATA FIRST_RESID 0 DATA SEQUENCE KLYXLPRPTP PR 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.277 176.600 -0.539 0.000 0.988 0 K CA 0.000 56.059 56.287 -0.379 0.000 0.838 0 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 1 L N 3.749 124.747 121.223 -0.375 0.000 2.356 1 L HA 0.450 4.790 4.340 0.001 0.000 0.282 1 L C -1.067 175.667 176.870 -0.227 0.000 1.132 1 L CA -0.275 54.422 54.840 -0.237 0.000 0.923 1 L CB -0.763 41.227 42.059 -0.116 0.000 1.278 1 L HN 0.236 nan 8.230 nan 0.000 0.436 5 P HA 0.330 nan 4.420 nan 0.000 0.273 5 P C -1.147 176.158 177.300 0.009 0.000 1.250 5 P CA -0.685 62.421 63.100 0.011 0.000 0.793 5 P CB 0.800 32.504 31.700 0.007 0.000 1.011 6 R N 0.780 121.284 120.500 0.007 0.000 2.474 6 R HA 0.447 4.787 4.340 0.001 0.000 0.295 6 R C -2.202 174.101 176.300 0.004 0.000 0.980 6 R CA -1.532 54.572 56.100 0.006 0.000 0.934 6 R CB 0.035 30.339 30.300 0.006 0.000 1.101 6 R HN 0.279 nan 8.270 nan 0.000 0.469 7 P HA 0.013 nan 4.420 nan 0.000 0.267 7 P C -0.721 176.580 177.300 0.002 0.000 1.201 7 P CA 0.019 63.120 63.100 0.003 0.000 0.775 7 P CB 0.398 32.100 31.700 0.003 0.000 0.854 8 T N 4.149 118.704 114.554 0.001 0.000 2.902 8 T HA 0.224 4.574 4.350 0.001 0.000 0.301 8 T C -1.526 173.175 174.700 0.001 0.000 1.012 8 T CA -0.282 61.818 62.100 0.001 0.000 1.151 8 T CB -0.289 68.580 68.868 0.000 0.000 0.946 8 T HN 0.439 nan 8.240 nan 0.000 0.542 9 P HA 0.568 nan 4.420 nan 0.000 0.304 9 P C -2.173 175.128 177.300 0.001 0.000 1.310 9 P CA -1.283 61.818 63.100 0.001 0.000 0.796 9 P CB 0.344 32.045 31.700 0.001 0.000 1.297 10 P HA 0.334 nan 4.420 nan 0.000 0.328 10 P C -0.941 176.360 177.300 0.001 0.000 1.399 10 P CA -0.070 63.031 63.100 0.001 0.000 0.872 10 P CB 0.625 32.325 31.700 0.001 0.000 2.162 11 R N 0.000 120.500 120.500 0.001 0.000 2.786 11 R HA 0.000 4.340 4.340 0.001 0.000 0.208 11 R CA 0.000 56.100 56.100 0.001 0.000 0.921 11 R CB 0.000 30.300 30.300 0.001 0.000 0.687 11 R HN 0.000 nan 8.270 nan 0.000 0.535