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 2kft_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS TGGKAPRKQL C 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 2.272 122.772 120.500 -0.000 0.000 2.429 2 R HA 0.117 4.457 4.340 -0.000 0.000 0.302 2 R C -0.243 176.057 176.300 -0.000 0.000 1.268 2 R CA -0.250 55.850 56.100 -0.000 0.000 1.090 2 R CB -1.285 29.015 30.300 -0.000 0.000 1.102 2 R HN 0.241 8.511 8.270 -0.000 0.000 0.522 3 T N 0.989 115.543 114.554 -0.000 0.000 2.853 3 T HA 0.196 4.546 4.350 -0.000 0.000 0.317 3 T C 0.028 174.728 174.700 -0.000 0.000 1.059 3 T CA -0.433 61.667 62.100 -0.000 0.000 0.954 3 T CB 0.575 69.443 68.868 -0.000 0.000 0.994 3 T HN 0.044 8.284 8.240 -0.000 0.000 0.479 4 K N 6.396 126.796 120.400 -0.000 0.000 2.098 4 K HA 0.090 4.410 4.320 -0.000 0.000 0.244 4 K C -0.352 176.248 176.600 -0.000 0.000 1.014 4 K CA -0.512 55.775 56.287 -0.000 0.000 0.917 4 K CB 0.885 33.385 32.500 -0.000 0.000 1.072 4 K HN 0.375 8.625 8.250 -0.000 0.000 0.477 5 Q N 2.769 122.569 119.800 -0.000 0.000 2.721 5 Q HA 0.209 4.549 4.340 -0.000 0.000 0.257 5 Q C -0.744 175.256 176.000 -0.000 0.000 1.070 5 Q CA -0.380 55.423 55.803 -0.000 0.000 0.910 5 Q CB 0.073 28.811 28.738 -0.000 0.000 1.163 5 Q HN 0.299 8.569 8.270 -0.000 0.000 0.501 6 T N 0.309 114.863 114.554 -0.000 0.000 2.698 6 T HA 0.024 4.374 4.350 -0.000 0.000 0.295 6 T C -0.626 174.074 174.700 -0.000 0.000 1.007 6 T CA -0.177 61.923 62.100 -0.000 0.000 0.980 6 T CB 0.571 69.439 68.868 -0.000 0.000 1.036 6 T HN 0.010 8.250 8.240 -0.000 0.000 0.526 7 A N 1.377 124.197 122.820 -0.000 0.000 3.330 7 A HA 0.125 4.445 4.320 -0.000 0.000 0.256 7 A C -0.941 176.643 177.584 -0.000 0.000 1.185 7 A CA -0.277 51.760 52.037 -0.000 0.000 0.940 7 A CB 0.772 19.773 19.000 -0.000 0.000 1.397 7 A HN 0.298 8.448 8.150 -0.000 0.000 0.678 8 R N -0.010 120.490 120.500 -0.000 0.000 2.783 8 R HA 0.129 4.469 4.340 -0.000 0.000 0.276 8 R C -0.178 176.122 176.300 -0.000 0.000 1.223 8 R CA -0.499 55.600 56.100 -0.000 0.000 1.173 8 R CB 0.472 30.772 30.300 -0.000 0.000 1.157 8 R HN -0.095 8.175 8.270 -0.000 0.000 0.600 9 K N 1.034 121.434 120.400 -0.000 0.000 2.526 9 K HA 0.145 4.465 4.320 -0.000 0.000 0.256 9 K C -0.389 176.211 176.600 -0.000 0.000 1.035 9 K CA -0.429 55.858 56.287 -0.000 0.000 1.011 9 K CB 0.893 33.393 32.500 -0.000 0.000 1.343 9 K HN 0.145 8.395 8.250 -0.000 0.000 0.510 10 S N 1.095 116.795 115.700 -0.000 0.000 2.259 10 S HA 0.225 4.695 4.470 -0.000 0.000 0.181 10 S C -0.700 173.900 174.600 -0.000 0.000 1.589 10 S CA 0.452 58.652 58.200 -0.000 0.000 1.234 10 S CB 0.166 63.366 63.200 -0.000 0.000 1.119 10 S HN 0.214 8.524 8.310 -0.000 0.000 0.458 11 T N 1.228 115.782 114.554 -0.000 0.000 3.231 11 T HA 0.106 4.456 4.350 -0.000 0.000 0.269 11 T C -0.002 174.698 174.700 -0.000 0.000 0.849 11 T CA 0.959 63.059 62.100 -0.000 0.000 0.837 11 T CB 0.779 69.647 68.868 -0.000 0.000 1.254 11 T HN 0.049 8.289 8.240 -0.000 0.000 0.640 12 G N -0.016 108.784 108.800 -0.000 0.000 2.351 12 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.353 12 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.353 12 G C -1.482 173.418 174.900 -0.000 0.000 1.358 12 G CA -0.384 44.716 45.100 -0.000 0.000 0.995 12 G HN -0.699 7.591 8.290 -0.000 0.000 0.611 13 G N -0.973 107.827 108.800 -0.000 0.000 3.038 13 G HA2 0.318 4.278 3.960 -0.000 0.000 0.168 13 G HA3 0.318 4.278 3.960 -0.000 0.000 0.168 13 G C -1.117 173.783 174.900 -0.000 0.000 1.559 13 G CA 0.284 45.384 45.100 -0.000 0.000 0.990 13 G HN -0.032 8.258 8.290 -0.000 0.000 0.765 14 K N 0.652 121.052 120.400 -0.000 0.000 2.375 14 K HA 0.340 4.660 4.320 -0.000 0.000 0.249 14 K C -1.572 175.028 176.600 -0.000 0.000 0.942 14 K CA -0.544 55.743 56.287 -0.000 0.000 0.806 14 K CB 1.227 33.727 32.500 -0.000 0.000 1.227 14 K HN -0.043 8.207 8.250 -0.000 0.000 0.430 15 A N 3.881 126.701 122.820 -0.000 0.000 3.159 15 A HA 0.465 4.785 4.320 -0.000 0.000 0.330 15 A C -0.882 176.702 177.584 -0.000 0.000 1.032 15 A CA -1.004 51.033 52.037 -0.000 0.000 0.841 15 A CB -0.270 18.730 19.000 -0.000 0.000 1.093 15 A HN 0.363 8.513 8.150 -0.000 0.000 0.478 16 P HA -0.068 4.352 4.420 -0.000 0.000 0.212 16 P C 0.177 177.477 177.300 -0.000 0.000 1.180 16 P CA 0.865 63.965 63.100 -0.000 0.000 0.906 16 P CB 0.230 31.930 31.700 -0.000 0.000 0.782 17 R N -0.828 119.672 120.500 -0.000 0.000 2.527 17 R HA 0.247 4.587 4.340 -0.000 0.000 0.243 17 R C -0.337 175.963 176.300 -0.000 0.000 1.206 17 R CA -0.812 55.288 56.100 -0.000 0.000 1.134 17 R CB 1.230 31.530 30.300 -0.000 0.000 1.347 17 R HN -0.191 8.079 8.270 -0.000 0.000 0.580 18 K N 0.167 120.567 120.400 -0.000 0.000 2.646 18 K HA 0.059 4.379 4.320 -0.000 0.000 0.270 18 K C -0.163 176.437 176.600 -0.000 0.000 1.026 18 K CA -0.508 55.779 56.287 -0.000 0.000 1.043 18 K CB 0.611 33.111 32.500 -0.000 0.000 1.383 18 K HN -0.014 8.236 8.250 -0.000 0.000 0.513 19 Q N -0.360 119.440 119.800 -0.000 0.000 2.386 19 Q HA -0.180 4.160 4.340 -0.000 0.000 0.282 19 Q C -1.472 174.528 176.000 -0.000 0.000 1.050 19 Q CA 0.332 56.135 55.803 -0.000 0.000 0.918 19 Q CB 0.144 28.882 28.738 -0.000 0.000 1.266 19 Q HN 0.115 8.385 8.270 -0.000 0.000 0.423 20 L N 1.428 122.651 121.223 -0.000 0.000 2.289 20 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 20 L C -0.449 176.421 176.870 -0.000 0.000 1.049 20 L CA -0.634 54.206 54.840 -0.000 0.000 0.804 20 L CB 0.834 42.893 42.059 -0.000 0.000 1.195 20 L HN 0.303 8.533 8.230 -0.000 0.000 0.428 21 C N 0.000 119.300 119.300 -0.000 0.000 2.653 21 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 21 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 21 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 21 C HN 0.000 8.230 8.230 -0.000 0.000 0.568