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 1ee5_1_B DATA FIRST_RESID 153 DATA SEQUENCE AVKRPAATKK AGQAKKKKL 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 153 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 153 A C 0.000 177.584 177.584 -0.000 0.000 1.274 153 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 153 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 154 V N 2.088 122.002 119.914 -0.000 0.000 2.443 154 V HA 0.381 4.501 4.120 -0.000 0.000 0.293 154 V C -0.700 175.394 176.094 -0.000 0.000 1.021 154 V CA -0.602 61.698 62.300 -0.000 0.000 0.848 154 V CB 1.496 33.319 31.823 -0.000 0.000 0.998 154 V HN 0.607 8.797 8.190 -0.000 0.000 0.424 155 K N 5.160 125.560 120.400 -0.000 0.000 2.276 155 K HA 0.501 4.821 4.320 -0.000 0.000 0.285 155 K C -0.305 176.295 176.600 -0.000 0.000 1.062 155 K CA -0.425 55.862 56.287 -0.000 0.000 0.918 155 K CB 1.187 33.687 32.500 -0.000 0.000 1.055 155 K HN 0.533 8.783 8.250 -0.000 0.000 0.477 156 R N 3.631 124.131 120.500 -0.000 0.000 2.255 156 R HA 0.274 4.614 4.340 -0.000 0.000 0.326 156 R C -1.801 174.499 176.300 -0.000 0.000 0.986 156 R CA -1.623 54.477 56.100 -0.000 0.000 0.847 156 R CB 0.569 30.869 30.300 -0.000 0.000 1.111 156 R HN 0.530 8.800 8.270 -0.000 0.000 0.452 157 P HA 0.156 4.576 4.420 -0.000 0.000 0.274 157 P C -0.710 176.590 177.300 -0.000 0.000 1.246 157 P CA -0.550 62.550 63.100 -0.000 0.000 0.795 157 P CB 0.722 32.422 31.700 -0.000 0.000 1.006 158 A N 0.613 123.433 122.820 -0.000 0.000 2.407 158 A HA 0.434 4.754 4.320 -0.000 0.000 0.248 158 A C 1.211 178.795 177.584 -0.000 0.000 1.082 158 A CA 0.227 52.264 52.037 -0.000 0.000 0.785 158 A CB 0.050 19.050 19.000 -0.000 0.000 1.020 158 A HN 0.649 8.799 8.150 -0.000 0.000 0.489 159 A N 1.609 124.429 122.820 -0.000 0.000 2.063 159 A HA 0.311 4.631 4.320 -0.000 0.000 0.211 159 A C 1.118 178.702 177.584 -0.000 0.000 1.177 159 A CA 1.145 53.182 52.037 -0.000 0.000 0.759 159 A CB -0.187 18.813 19.000 -0.000 0.000 0.857 159 A HN 0.690 8.840 8.150 -0.000 0.000 0.468 160 T N 1.029 115.583 114.554 -0.000 0.000 2.799 160 T HA 0.398 4.748 4.350 -0.000 0.000 0.286 160 T C -0.185 174.515 174.700 -0.000 0.000 0.973 160 T CA -0.343 61.757 62.100 -0.000 0.000 1.035 160 T CB 1.500 70.368 68.868 -0.000 0.000 0.932 160 T HN 0.340 8.580 8.240 -0.000 0.000 0.469 161 K N 2.190 122.590 120.400 -0.000 0.000 2.087 161 K HA 0.483 4.803 4.320 -0.000 0.000 0.255 161 K C -0.420 176.180 176.600 -0.000 0.000 0.988 161 K CA -0.602 55.685 56.287 -0.000 0.000 0.915 161 K CB 0.615 33.115 32.500 -0.000 0.000 1.043 161 K HN 0.451 8.701 8.250 -0.000 0.000 0.457 162 K N 0.783 121.183 120.400 -0.000 0.000 2.502 162 K HA 0.719 5.039 4.320 -0.000 0.000 0.257 162 K C -1.733 174.867 176.600 -0.000 0.000 0.938 162 K CA -0.970 55.317 56.287 -0.000 0.000 0.819 162 K CB 2.201 34.701 32.500 -0.000 0.000 1.333 162 K HN 0.718 8.968 8.250 -0.000 0.000 0.434 163 A N 0.644 123.464 122.820 -0.000 0.000 2.544 163 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 163 A C -0.701 176.883 177.584 -0.000 0.000 1.055 163 A CA -0.390 51.647 52.037 -0.000 0.000 0.651 163 A CB 0.997 19.997 19.000 -0.000 0.000 1.296 163 A HN 0.735 8.885 8.150 -0.000 0.000 0.431 164 G N -0.798 108.002 108.800 -0.000 0.000 2.509 164 G HA2 0.496 4.456 3.960 -0.000 0.000 0.269 164 G HA3 0.496 4.456 3.960 -0.000 0.000 0.269 164 G C -0.002 174.898 174.900 -0.000 0.000 1.416 164 G CA -0.153 44.947 45.100 -0.000 0.000 1.052 164 G HN 0.920 9.210 8.290 -0.000 0.000 0.542 165 Q N -0.436 119.364 119.800 -0.000 0.000 2.311 165 Q HA 0.468 4.808 4.340 -0.000 0.000 0.272 165 Q C 1.115 177.115 176.000 -0.000 0.000 1.012 165 Q CA 0.674 56.477 55.803 -0.000 0.000 0.891 165 Q CB 1.187 29.924 28.738 -0.000 0.000 1.201 165 Q HN 0.493 8.763 8.270 -0.000 0.000 0.391 166 A N 4.768 127.588 122.820 -0.000 0.000 1.930 166 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 166 A C 0.083 177.667 177.584 -0.000 0.000 1.175 166 A CA 1.240 53.277 52.037 -0.000 0.000 0.627 166 A CB 0.120 19.120 19.000 -0.000 0.000 0.815 166 A HN 0.644 8.794 8.150 -0.000 0.000 0.443 167 K N -1.434 118.966 120.400 -0.000 0.000 2.480 167 K HA 0.637 4.957 4.320 -0.000 0.000 0.258 167 K C -1.521 175.079 176.600 -0.000 0.000 0.990 167 K CA -0.668 55.619 56.287 -0.000 0.000 0.857 167 K CB 2.153 34.653 32.500 -0.000 0.000 1.384 167 K HN 0.084 8.334 8.250 -0.000 0.000 0.446 168 K N 1.144 121.544 120.400 -0.000 0.000 2.523 168 K HA 0.328 4.648 4.320 -0.000 0.000 0.257 168 K C -1.422 175.178 176.600 -0.000 0.000 0.932 168 K CA -0.811 55.476 56.287 -0.000 0.000 0.812 168 K CB 2.514 35.014 32.500 -0.000 0.000 1.326 168 K HN 0.235 8.485 8.250 -0.000 0.000 0.433 169 K N 1.925 122.325 120.400 -0.000 0.000 2.183 169 K HA 0.225 4.545 4.320 -0.000 0.000 0.274 169 K C -0.718 175.882 176.600 -0.000 0.000 1.009 169 K CA -0.586 55.701 56.287 -0.000 0.000 0.888 169 K CB 1.407 33.907 32.500 -0.000 0.000 1.078 169 K HN 0.345 8.595 8.250 -0.000 0.000 0.459 170 K N 2.665 123.065 120.400 -0.000 0.000 2.172 170 K HA 0.494 4.814 4.320 -0.000 0.000 0.276 170 K C -0.670 175.930 176.600 -0.000 0.000 1.013 170 K CA -0.410 55.877 56.287 -0.000 0.000 0.913 170 K CB 0.705 33.206 32.500 -0.000 0.000 1.055 170 K HN 0.441 8.691 8.250 -0.000 0.000 0.461 171 L N 0.000 121.223 121.223 -0.000 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 171 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 171 L HN 0.000 8.230 8.230 -0.000 0.000 0.502