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_T 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 0.199 nan 4.420 nan 0.000 0.274 2 P C -0.701 176.603 177.300 0.008 0.000 1.237 2 P CA -0.468 62.637 63.100 0.008 0.000 0.793 2 P CB 0.713 32.419 31.700 0.010 0.000 0.977 3 E N 1.740 121.945 120.200 0.009 0.000 2.614 3 E HA 0.017 4.367 4.350 0.000 0.000 0.245 3 E C -1.639 174.965 176.600 0.008 0.000 1.039 3 E CA -1.043 55.362 56.400 0.007 0.000 0.948 3 E CB -0.047 29.657 29.700 0.007 0.000 0.937 3 E HN 0.252 nan 8.360 nan 0.000 0.498 4 P HA 0.092 nan 4.420 nan 0.000 0.275 4 P C -0.504 176.799 177.300 0.005 0.000 1.266 4 P CA -0.381 62.722 63.100 0.005 0.000 0.793 4 P CB 0.522 32.224 31.700 0.004 0.000 1.074 5 L N 1.511 122.737 121.223 0.005 0.000 2.426 5 L HA 0.287 4.627 4.340 0.000 0.000 0.271 5 L C -1.427 175.445 176.870 0.003 0.000 1.169 5 L CA -1.358 53.485 54.840 0.005 0.000 0.836 5 L CB -0.551 41.511 42.059 0.006 0.000 1.112 5 L HN 0.406 nan 8.230 nan 0.000 0.465 6 P HA 0.161 nan 4.420 nan 0.000 0.278 6 P C -0.369 176.931 177.300 0.000 0.000 1.266 6 P CA -0.601 62.499 63.100 -0.000 0.000 0.807 6 P CB 0.825 32.524 31.700 -0.002 0.000 1.094 7 Q N -0.364 119.436 119.800 -0.000 0.000 2.172 7 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 7 Q C 1.440 177.440 176.000 -0.000 0.000 0.964 7 Q CA 1.382 57.184 55.803 -0.000 0.000 0.855 7 Q CB -0.245 28.492 28.738 -0.001 0.000 0.918 7 Q HN 0.678 nan 8.270 nan 0.000 0.444 8 G N 0.930 109.729 108.800 -0.001 0.000 2.829 8 G HA2 0.174 4.134 3.960 0.000 0.000 0.173 8 G HA3 0.174 4.134 3.960 0.000 0.000 0.173 8 G C -0.372 174.528 174.900 0.001 0.000 1.476 8 G CA -0.425 44.675 45.100 -0.000 0.000 1.072 8 G HN 0.234 nan 8.290 nan 0.000 0.577 9 Q N -1.262 118.539 119.800 0.001 0.000 2.260 9 Q HA 0.611 4.951 4.340 0.000 0.000 0.238 9 Q C -0.993 175.008 176.000 0.002 0.000 0.948 9 Q CA -0.757 55.047 55.803 0.003 0.000 0.895 9 Q CB 1.736 30.476 28.738 0.003 0.000 1.218 9 Q HN 0.292 nan 8.270 nan 0.000 0.470 10 L N 2.043 123.270 121.223 0.006 0.000 2.259 10 L HA 0.318 4.658 4.340 0.000 0.000 0.288 10 L C -0.881 175.995 176.870 0.010 0.000 1.051 10 L CA 0.155 55.000 54.840 0.008 0.000 0.824 10 L CB 1.122 43.190 42.059 0.015 0.000 1.206 10 L HN 0.804 nan 8.230 nan 0.000 0.429 11 T N 5.063 119.616 114.554 -0.001 0.000 2.799 11 T HA 0.491 4.841 4.350 0.000 0.000 0.296 11 T C 0.552 175.254 174.700 0.005 0.000 0.947 11 T CA 0.087 62.184 62.100 -0.006 0.000 1.141 11 T CB 0.545 69.396 68.868 -0.028 0.000 0.891 11 T HN 0.779 nan 8.240 nan 0.000 0.533 12 A N 3.549 126.391 122.820 0.037 0.000 2.259 12 A HA 0.617 4.937 4.320 0.000 0.000 0.278 12 A C -0.146 177.501 177.584 0.106 0.000 1.107 12 A CA -0.592 51.508 52.037 0.105 0.000 0.828 12 A CB 0.099 19.163 19.000 0.106 0.000 1.111 12 A HN 0.730 nan 8.150 nan 0.000 0.498 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