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 3fks_1_R DATA FIRST_RESID 11 DATA SEQUENCE AAYLNVAXXX XXXXXXXXXQ TASVLNRSQT DAFYTQY 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 11 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 11 A C 0.000 177.584 177.584 -0.000 0.000 1.274 11 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 11 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 A N -0.806 122.014 122.820 -0.000 0.000 2.121 12 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 12 A C 2.277 179.861 177.584 -0.000 0.000 1.154 12 A CA 2.243 54.279 52.037 -0.000 0.000 0.679 12 A CB -1.467 17.533 19.000 -0.000 0.000 0.795 12 A HN 1.816 9.966 8.150 -0.000 0.000 0.458 13 Y N -1.128 119.172 120.300 -0.000 0.000 2.256 13 Y HA 0.200 4.750 4.550 -0.000 0.000 0.288 13 Y C 1.873 177.773 175.900 -0.000 0.000 1.155 13 Y CA 1.242 59.342 58.100 -0.000 0.000 1.203 13 Y CB -1.509 36.951 38.460 -0.000 0.000 0.980 13 Y HN 0.772 9.052 8.280 -0.000 0.000 0.530 14 L N 1.742 122.965 121.223 -0.000 0.000 2.505 14 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 14 L C 0.110 176.980 176.870 -0.000 0.000 1.264 14 L CA 0.358 55.198 54.840 -0.000 0.000 1.148 14 L CB -2.386 39.673 42.059 -0.000 0.000 1.377 14 L HN 1.126 9.356 8.230 -0.000 0.000 0.442 15 N N 0.549 119.249 118.700 -0.000 0.000 2.761 15 N HA 0.943 5.683 4.740 -0.000 0.000 0.283 15 N C 0.138 175.648 175.510 -0.000 0.000 1.377 15 N CA -0.136 52.914 53.050 -0.000 0.000 0.791 15 N CB 1.345 39.832 38.487 -0.000 0.000 1.540 15 N HN 1.795 10.175 8.380 -0.000 0.000 0.539 16 V N -0.461 119.453 119.914 -0.000 0.000 2.493 16 V HA 0.579 4.699 4.120 -0.000 0.000 0.292 16 V C 0.945 177.039 176.094 -0.000 0.000 1.016 16 V CA 0.736 63.036 62.300 -0.000 0.000 1.097 16 V CB -0.548 31.275 31.823 -0.000 0.000 0.947 16 V HN 1.561 9.751 8.190 -0.000 0.000 0.479 31 T N -1.306 113.248 114.554 -0.000 0.000 3.328 31 T HA 0.755 5.105 4.350 -0.000 0.000 0.305 31 T C 1.598 176.298 174.700 -0.000 0.000 0.939 31 T CA 1.418 63.518 62.100 -0.000 0.000 0.950 31 T CB -0.180 68.688 68.868 -0.000 0.000 1.182 31 T HN 1.184 9.424 8.240 -0.000 0.000 0.545 32 A N 1.503 124.323 122.820 -0.000 0.000 1.823 32 A HA 0.433 4.753 4.320 -0.000 0.000 0.214 32 A C 2.746 180.330 177.584 -0.000 0.000 1.227 32 A CA 2.515 54.552 52.037 -0.000 0.000 0.616 32 A CB -1.126 17.874 19.000 -0.000 0.000 0.874 32 A HN 0.871 9.021 8.150 -0.000 0.000 0.455 33 S N -1.505 114.195 115.700 -0.000 0.000 2.427 33 S HA 0.550 5.020 4.470 -0.000 0.000 0.224 33 S C 0.651 175.251 174.600 -0.000 0.000 1.047 33 S CA 1.140 59.340 58.200 -0.000 0.000 0.953 33 S CB -0.496 62.704 63.200 -0.000 0.000 0.824 33 S HN 1.647 9.957 8.310 -0.000 0.000 0.502 34 V N 0.352 120.266 119.914 -0.000 0.000 2.525 34 V HA 0.802 4.922 4.120 -0.000 0.000 0.299 34 V C 0.541 176.635 176.094 -0.000 0.000 1.034 34 V CA -0.201 62.099 62.300 -0.000 0.000 0.863 34 V CB 1.006 32.829 31.823 -0.000 0.000 0.999 34 V HN 0.777 8.967 8.190 -0.000 0.000 0.423 35 L N 2.369 123.592 121.223 -0.000 0.000 2.577 35 L HA 0.539 4.879 4.340 -0.000 0.000 0.225 35 L C 1.302 178.172 176.870 -0.000 0.000 1.053 35 L CA 1.395 56.235 54.840 -0.000 0.000 0.866 35 L CB -1.036 41.023 42.059 -0.000 0.000 1.132 35 L HN 1.167 9.397 8.230 -0.000 0.000 0.486 36 N N -0.088 118.612 118.700 -0.000 0.000 2.635 36 N HA 0.461 5.201 4.740 -0.000 0.000 0.307 36 N C 1.519 177.029 175.510 -0.000 0.000 1.433 36 N CA 0.802 53.852 53.050 -0.000 0.000 0.973 36 N CB -0.320 38.167 38.487 -0.000 0.000 1.304 36 N HN 0.845 9.225 8.380 -0.000 0.000 0.507 37 R N 0.131 120.631 120.500 -0.000 0.000 2.080 37 R HA 0.023 4.363 4.340 -0.000 0.000 0.236 37 R C 2.869 179.169 176.300 -0.000 0.000 1.137 37 R CA 2.312 58.412 56.100 -0.000 0.000 0.943 37 R CB -1.631 28.669 30.300 -0.000 0.000 0.846 37 R HN 0.835 9.105 8.270 -0.000 0.000 0.431 38 S N 0.041 115.741 115.700 -0.000 0.000 2.419 38 S HA 0.198 4.668 4.470 -0.000 0.000 0.233 38 S C 1.679 176.279 174.600 -0.000 0.000 1.016 38 S CA 1.307 59.507 58.200 -0.000 0.000 0.974 38 S CB -0.443 62.757 63.200 -0.000 0.000 0.786 38 S HN 1.063 9.373 8.310 -0.000 0.000 0.492 39 Q N 0.230 120.030 119.800 -0.000 0.000 2.295 39 Q HA 0.587 4.927 4.340 -0.000 0.000 0.259 39 Q C -0.122 175.878 176.000 -0.000 0.000 0.976 39 Q CA -0.024 55.779 55.803 -0.000 0.000 0.923 39 Q CB -0.477 28.261 28.738 -0.000 0.000 1.185 39 Q HN 1.226 9.496 8.270 -0.000 0.000 0.410 40 T N -0.285 114.269 114.554 -0.000 0.000 3.767 40 T HA 0.578 4.928 4.350 -0.000 0.000 0.360 40 T C -0.360 174.340 174.700 -0.000 0.000 1.181 40 T CA 0.011 62.111 62.100 -0.000 0.000 1.110 40 T CB 0.061 68.929 68.868 -0.000 0.000 1.201 40 T HN 1.117 9.357 8.240 -0.000 0.000 0.474 41 D N 0.969 121.369 120.400 -0.000 0.000 2.371 41 D HA 0.729 5.369 4.640 -0.000 0.000 0.256 41 D C 0.434 176.734 176.300 -0.000 0.000 1.193 41 D CA 0.492 54.492 54.000 -0.000 0.000 0.881 41 D CB 0.763 41.563 40.800 -0.000 0.000 1.143 41 D HN 1.370 9.740 8.370 -0.000 0.000 0.473 42 A N 0.185 123.005 122.820 -0.000 0.000 2.469 42 A HA 0.901 5.221 4.320 -0.000 0.000 0.299 42 A C -0.465 177.119 177.584 -0.000 0.000 1.098 42 A CA -0.241 51.796 52.037 -0.000 0.000 0.737 42 A CB 1.227 20.227 19.000 -0.000 0.000 1.312 42 A HN 1.789 9.939 8.150 -0.000 0.000 0.414 43 F N -0.148 119.802 119.950 -0.000 0.000 2.325 43 F HA 0.590 5.117 4.527 -0.000 0.000 0.369 43 F C -0.027 175.773 175.800 -0.000 0.000 1.095 43 F CA -0.335 57.665 58.000 -0.000 0.000 1.082 43 F CB -0.192 38.808 39.000 -0.000 0.000 1.289 43 F HN 1.430 9.730 8.300 -0.000 0.000 0.462 44 Y N 1.904 122.204 120.300 -0.000 0.000 2.602 44 Y HA 0.700 5.250 4.550 -0.000 0.000 0.373 44 Y C 0.385 176.285 175.900 -0.000 0.000 0.960 44 Y CA -0.726 57.374 58.100 -0.000 0.000 1.281 44 Y CB -0.039 38.421 38.460 -0.000 0.000 1.308 44 Y HN 1.339 9.619 8.280 -0.000 0.000 0.595 45 T N 0.513 115.067 114.554 -0.000 0.000 2.907 45 T HA 0.645 4.995 4.350 -0.000 0.000 0.284 45 T C 0.337 175.037 174.700 -0.000 0.000 1.004 45 T CA 0.086 62.186 62.100 -0.000 0.000 1.063 45 T CB 0.545 69.413 68.868 -0.000 0.000 0.992 45 T HN 1.480 9.720 8.240 -0.000 0.000 0.483 46 Q N -0.276 119.524 119.800 -0.000 0.000 2.382 46 Q HA 0.629 4.969 4.340 -0.000 0.000 0.229 46 Q C 0.542 176.542 176.000 -0.000 0.000 1.006 46 Q CA -0.031 55.772 55.803 -0.000 0.000 0.916 46 Q CB -0.724 28.014 28.738 -0.000 0.000 1.235 46 Q HN 1.596 9.866 8.270 -0.000 0.000 0.512 47 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 47 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 47 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 47 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 47 Y HN 0.000 8.280 8.280 -0.000 0.000 0.758