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 2ak4_1_H 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 0.216 nan 4.420 nan 0.000 0.274 2 P C -0.865 176.439 177.300 0.007 0.000 1.256 2 P CA -0.486 62.619 63.100 0.008 0.000 0.795 2 P CB 0.587 32.293 31.700 0.009 0.000 1.038 3 E N 1.176 121.381 120.200 0.008 0.000 2.406 3 E HA 0.082 4.432 4.350 0.000 0.000 0.258 3 E C -1.724 174.879 176.600 0.006 0.000 1.043 3 E CA -1.275 55.128 56.400 0.006 0.000 0.929 3 E CB -0.048 29.656 29.700 0.005 0.000 0.969 3 E HN 0.229 nan 8.360 nan 0.000 0.462 4 P HA 0.101 nan 4.420 nan 0.000 0.274 4 P C -0.550 176.752 177.300 0.003 0.000 1.246 4 P CA -0.331 62.771 63.100 0.004 0.000 0.795 4 P CB 0.524 32.226 31.700 0.002 0.000 1.006 5 L N 2.300 123.526 121.223 0.004 0.000 2.456 5 L HA 0.249 4.589 4.340 0.000 0.000 0.272 5 L C -1.382 175.489 176.870 0.001 0.000 1.189 5 L CA -1.548 53.294 54.840 0.004 0.000 0.846 5 L CB -0.507 41.556 42.059 0.005 0.000 1.111 5 L HN 0.377 nan 8.230 nan 0.000 0.475 6 P HA 0.136 nan 4.420 nan 0.000 0.276 6 P C -0.192 177.107 177.300 -0.001 0.000 1.261 6 P CA -0.554 62.544 63.100 -0.002 0.000 0.800 6 P CB 0.863 32.560 31.700 -0.004 0.000 1.066 7 Q N -0.219 119.580 119.800 -0.002 0.000 2.084 7 Q HA -0.030 4.311 4.340 0.000 0.000 0.202 7 Q C 1.542 177.541 176.000 -0.001 0.000 0.978 7 Q CA 1.635 57.437 55.803 -0.001 0.000 0.844 7 Q CB -0.456 28.281 28.738 -0.001 0.000 0.898 7 Q HN 0.695 nan 8.270 nan 0.000 0.426 8 G N 0.155 108.954 108.800 -0.002 0.000 2.624 8 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 8 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 8 G C -0.623 174.277 174.900 -0.000 0.000 1.506 8 G CA -0.517 44.583 45.100 -0.001 0.000 1.072 8 G HN 0.139 nan 8.290 nan 0.000 0.568 9 Q N -0.726 119.074 119.800 -0.001 0.000 2.327 9 Q HA 0.330 4.670 4.340 0.000 0.000 0.254 9 Q C -0.765 175.235 176.000 0.001 0.000 0.952 9 Q CA -0.726 55.078 55.803 0.001 0.000 0.884 9 Q CB 1.059 29.798 28.738 0.002 0.000 1.224 9 Q HN 0.299 nan 8.270 nan 0.000 0.422 10 L N 4.046 125.272 121.223 0.005 0.000 2.361 10 L HA 0.225 4.565 4.340 0.000 0.000 0.278 10 L C -0.747 176.128 176.870 0.008 0.000 1.113 10 L CA 0.648 55.492 54.840 0.006 0.000 0.849 10 L CB 1.014 43.081 42.059 0.014 0.000 1.155 10 L HN 0.597 nan 8.230 nan 0.000 0.452 11 T N 5.483 120.035 114.554 -0.004 0.000 2.780 11 T HA 0.627 4.977 4.350 0.000 0.000 0.294 11 T C 0.446 175.149 174.700 0.005 0.000 0.949 11 T CA -0.148 61.947 62.100 -0.008 0.000 1.074 11 T CB 0.951 69.800 68.868 -0.031 0.000 0.910 11 T HN 0.853 nan 8.240 nan 0.000 0.501 12 A N 3.123 125.969 122.820 0.042 0.000 2.327 12 A HA 0.577 4.897 4.320 0.000 0.000 0.255 12 A C -0.250 177.406 177.584 0.120 0.000 1.099 12 A CA -0.457 51.651 52.037 0.119 0.000 0.801 12 A CB -0.006 19.059 19.000 0.108 0.000 1.062 12 A HN 0.741 nan 8.150 nan 0.000 0.496 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