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 3kww_1_C 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 54.842 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 0.245 nan 4.420 nan 0.000 0.275 2 P C -0.875 176.429 177.300 0.007 0.000 1.266 2 P CA -0.454 62.651 63.100 0.008 0.000 0.793 2 P CB 0.558 32.263 31.700 0.009 0.000 1.074 3 E N 0.755 120.960 120.200 0.008 0.000 2.415 3 E HA 0.112 4.462 4.350 0.000 0.000 0.260 3 E C -1.782 174.822 176.600 0.007 0.000 1.016 3 E CA -1.245 55.159 56.400 0.006 0.000 0.924 3 E CB -0.140 29.564 29.700 0.007 0.000 0.961 3 E HN 0.248 nan 8.360 nan 0.000 0.459 4 P HA 0.049 nan 4.420 nan 0.000 0.272 4 P C -0.681 176.622 177.300 0.005 0.000 1.230 4 P CA -0.237 62.866 63.100 0.004 0.000 0.788 4 P CB 0.487 32.189 31.700 0.003 0.000 0.949 5 L N 2.888 124.114 121.223 0.005 0.000 2.456 5 L HA 0.209 4.549 4.340 0.000 0.000 0.272 5 L C -1.340 175.532 176.870 0.003 0.000 1.189 5 L CA -1.527 53.317 54.840 0.006 0.000 0.846 5 L CB -0.407 41.656 42.059 0.006 0.000 1.111 5 L HN 0.379 nan 8.230 nan 0.000 0.475 6 P HA 0.085 nan 4.420 nan 0.000 0.275 6 P C 0.038 177.339 177.300 0.001 0.000 1.266 6 P CA -0.558 62.542 63.100 0.000 0.000 0.793 6 P CB 0.830 32.529 31.700 -0.001 0.000 1.074 7 Q N -0.079 119.721 119.800 -0.000 0.000 2.030 7 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 7 Q C 1.587 177.588 176.000 0.001 0.000 0.986 7 Q CA 2.139 57.943 55.803 0.000 0.000 0.843 7 Q CB -0.997 27.741 28.738 -0.000 0.000 0.904 7 Q HN 0.732 nan 8.270 nan 0.000 0.420 8 G N 0.430 109.231 108.800 0.001 0.000 2.803 8 G HA2 0.083 4.044 3.960 0.000 0.000 0.177 8 G HA3 0.083 4.044 3.960 0.000 0.000 0.177 8 G C 0.082 174.984 174.900 0.003 0.000 1.629 8 G CA -0.281 44.820 45.100 0.002 0.000 1.077 8 G HN 0.095 nan 8.290 nan 0.000 0.556 9 Q N -0.546 119.257 119.800 0.004 0.000 2.226 9 Q HA 0.424 4.764 4.340 0.000 0.000 0.256 9 Q C -0.082 175.923 176.000 0.007 0.000 0.962 9 Q CA -0.599 55.208 55.803 0.007 0.000 0.887 9 Q CB 1.965 30.708 28.738 0.008 0.000 1.282 9 Q HN 0.336 nan 8.270 nan 0.000 0.449 10 L N 1.255 122.485 121.223 0.012 0.000 2.490 10 L HA 0.050 4.391 4.340 0.000 0.000 0.274 10 L C 0.329 177.209 176.870 0.016 0.000 1.201 10 L CA 0.389 55.238 54.840 0.015 0.000 0.869 10 L CB 0.062 42.136 42.059 0.026 0.000 1.123 10 L HN 0.455 nan 8.230 nan 0.000 0.484 11 T N 3.200 117.758 114.554 0.007 0.000 2.729 11 T HA 0.432 4.782 4.350 0.000 0.000 0.296 11 T C 0.469 175.181 174.700 0.020 0.000 0.928 11 T CA -0.648 61.453 62.100 0.001 0.000 1.045 11 T CB 1.102 69.956 68.868 -0.025 0.000 0.902 11 T HN 0.697 nan 8.240 nan 0.000 0.500 12 A N 3.549 126.401 122.820 0.053 0.000 2.386 12 A HA 0.479 4.799 4.320 0.000 0.000 0.246 12 A C -0.061 177.606 177.584 0.138 0.000 1.089 12 A CA -0.338 51.774 52.037 0.126 0.000 0.790 12 A CB -0.054 19.007 19.000 0.101 0.000 1.042 12 A HN 0.726 nan 8.150 nan 0.000 0.497 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