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 3kxf_1_S DATA FIRST_RESID 1 DATA SEQUENCE LPEPLPQGQL TAY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.843 54.840 0.004 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 P HA 0.196 nan 4.420 nan 0.000 0.274 2 P C -0.793 176.512 177.300 0.007 0.000 1.231 2 P CA -0.392 62.713 63.100 0.008 0.000 0.790 2 P CB 0.741 32.447 31.700 0.010 0.000 0.951 3 E N 2.144 122.349 120.200 0.008 0.000 2.491 3 E HA 0.055 4.405 4.350 -0.000 0.000 0.250 3 E C -1.664 174.939 176.600 0.006 0.000 1.061 3 E CA -1.235 55.168 56.400 0.006 0.000 0.942 3 E CB -0.140 29.564 29.700 0.006 0.000 0.957 3 E HN 0.251 nan 8.360 nan 0.000 0.480 4 P HA 0.081 nan 4.420 nan 0.000 0.274 4 P C -0.670 176.632 177.300 0.003 0.000 1.237 4 P CA -0.285 62.817 63.100 0.004 0.000 0.793 4 P CB 0.523 32.224 31.700 0.003 0.000 0.977 5 L N 2.942 124.167 121.223 0.004 0.000 2.453 5 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 5 L C -1.280 175.591 176.870 0.001 0.000 1.182 5 L CA -1.448 53.394 54.840 0.004 0.000 0.858 5 L CB -0.582 41.480 42.059 0.005 0.000 1.120 5 L HN 0.394 nan 8.230 nan 0.000 0.474 6 P HA 0.136 nan 4.420 nan 0.000 0.274 6 P C -0.157 177.142 177.300 -0.001 0.000 1.256 6 P CA -0.560 62.539 63.100 -0.002 0.000 0.795 6 P CB 0.890 32.588 31.700 -0.005 0.000 1.038 7 Q N -0.069 119.729 119.800 -0.002 0.000 2.050 7 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 7 Q C 1.825 177.824 176.000 -0.002 0.000 0.980 7 Q CA 1.986 57.788 55.803 -0.002 0.000 0.840 7 Q CB -0.607 28.130 28.738 -0.002 0.000 0.898 7 Q HN 0.740 nan 8.270 nan 0.000 0.424 8 G N 0.500 109.299 108.800 -0.003 0.000 2.937 8 G HA2 0.030 3.990 3.960 -0.000 0.000 0.160 8 G HA3 0.030 3.990 3.960 -0.000 0.000 0.160 8 G C -0.024 174.876 174.900 -0.002 0.000 1.863 8 G CA 0.273 45.371 45.100 -0.003 0.000 0.941 8 G HN 0.364 nan 8.290 nan 0.000 0.419 9 Q N -1.709 118.089 119.800 -0.002 0.000 2.484 9 Q HA 0.652 4.992 4.340 -0.000 0.000 0.285 9 Q C -1.361 174.638 176.000 -0.001 0.000 1.097 9 Q CA -1.008 54.795 55.803 -0.000 0.000 0.802 9 Q CB 1.865 30.604 28.738 0.001 0.000 1.444 9 Q HN 0.289 nan 8.270 nan 0.000 0.429 10 L N 2.228 123.453 121.223 0.004 0.000 2.456 10 L HA 0.270 4.610 4.340 -0.000 0.000 0.277 10 L C -0.696 176.177 176.870 0.005 0.000 1.124 10 L CA 0.792 55.636 54.840 0.006 0.000 0.880 10 L CB 0.776 42.844 42.059 0.016 0.000 1.192 10 L HN 0.808 nan 8.230 nan 0.000 0.463 11 T N 4.760 119.308 114.554 -0.011 0.000 2.851 11 T HA 0.568 4.918 4.350 -0.000 0.000 0.298 11 T C 0.359 175.051 174.700 -0.013 0.000 0.977 11 T CA -0.290 61.797 62.100 -0.020 0.000 1.126 11 T CB 0.903 69.743 68.868 -0.047 0.000 0.916 11 T HN 0.768 nan 8.240 nan 0.000 0.529 12 A N 3.062 125.894 122.820 0.019 0.000 2.286 12 A HA 0.642 4.962 4.320 -0.000 0.000 0.286 12 A C -0.324 177.308 177.584 0.080 0.000 1.097 12 A CA -0.691 51.399 52.037 0.089 0.000 0.821 12 A CB 0.128 19.182 19.000 0.089 0.000 1.076 12 A HN 0.751 nan 8.150 nan 0.000 0.490 13 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 13 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 13 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 13 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 13 Y HN 0.000 nan 8.280 nan 0.000 0.000