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 2l11_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARXS TGGKA 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 2.720 123.220 120.500 -0.000 0.000 2.230 2 R HA 0.203 4.543 4.340 -0.000 0.000 0.337 2 R C -0.448 175.852 176.300 -0.000 0.000 1.063 2 R CA -1.001 55.099 56.100 -0.000 0.000 0.935 2 R CB -1.165 29.135 30.300 -0.000 0.000 1.121 2 R HN 0.164 8.434 8.270 -0.000 0.000 0.486 3 T N 2.952 117.506 114.554 -0.000 0.000 3.176 3 T HA 0.099 4.449 4.350 -0.000 0.000 0.301 3 T C 0.081 174.781 174.700 -0.000 0.000 1.115 3 T CA -0.172 61.928 62.100 -0.000 0.000 1.027 3 T CB -0.085 68.783 68.868 -0.000 0.000 1.063 3 T HN 0.417 8.657 8.240 -0.000 0.000 0.669 4 K N 5.613 126.013 120.400 -0.000 0.000 2.185 4 K HA 0.182 4.502 4.320 -0.000 0.000 0.269 4 K C -0.565 176.035 176.600 -0.000 0.000 0.987 4 K CA -0.535 55.752 56.287 -0.000 0.000 0.865 4 K CB 0.834 33.334 32.500 -0.000 0.000 1.090 4 K HN -0.087 8.163 8.250 -0.000 0.000 0.450 5 Q N 3.047 122.847 119.800 -0.000 0.000 2.353 5 Q HA 0.232 4.572 4.340 -0.000 0.000 0.268 5 Q C -0.280 175.720 176.000 -0.000 0.000 1.045 5 Q CA -0.749 55.054 55.803 -0.000 0.000 0.811 5 Q CB 1.947 30.685 28.738 -0.000 0.000 1.305 5 Q HN 0.244 8.514 8.270 -0.000 0.000 0.447 6 T N -1.235 113.319 114.554 -0.000 0.000 2.907 6 T HA 0.213 4.563 4.350 -0.000 0.000 0.284 6 T C -0.970 173.730 174.700 -0.000 0.000 1.004 6 T CA -0.128 61.972 62.100 -0.000 0.000 1.063 6 T CB 0.699 69.567 68.868 -0.000 0.000 0.992 6 T HN 0.155 8.395 8.240 -0.000 0.000 0.483 7 A N 4.120 126.940 122.820 -0.000 0.000 2.547 7 A HA 0.306 4.626 4.320 -0.000 0.000 0.297 7 A C -0.844 176.740 177.584 -0.000 0.000 1.056 7 A CA -0.424 51.613 52.037 -0.000 0.000 0.688 7 A CB 1.339 20.339 19.000 -0.000 0.000 1.282 7 A HN 0.268 8.418 8.150 -0.000 0.000 0.400 11 T N 3.347 117.901 114.554 -0.000 0.000 3.182 11 T HA 0.129 4.479 4.350 -0.000 0.000 0.274 11 T C 0.641 175.341 174.700 -0.000 0.000 0.997 11 T CA -0.195 61.905 62.100 -0.000 0.000 1.082 11 T CB -0.753 68.115 68.868 -0.000 0.000 1.005 11 T HN -0.015 8.225 8.240 -0.000 0.000 0.688 12 G N 4.838 113.638 108.800 -0.000 0.000 2.472 12 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.205 12 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.205 12 G C -2.137 172.763 174.900 -0.000 0.000 1.270 12 G CA -0.510 44.590 45.100 -0.000 0.000 0.974 12 G HN -0.334 7.956 8.290 -0.000 0.000 0.542 13 G N -1.378 107.422 108.800 -0.000 0.000 2.269 13 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.297 13 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.297 13 G C -0.855 174.045 174.900 -0.000 0.000 1.340 13 G CA 0.040 45.140 45.100 -0.000 0.000 1.240 13 G HN -0.137 8.153 8.290 -0.000 0.000 0.596 14 K N 3.998 124.398 120.400 -0.000 0.000 2.095 14 K HA 0.112 4.432 4.320 -0.000 0.000 0.258 14 K C 0.169 176.769 176.600 -0.000 0.000 1.120 14 K CA -0.264 56.023 56.287 -0.000 0.000 1.026 14 K CB -1.005 31.495 32.500 -0.000 0.000 1.256 14 K HN 0.337 8.587 8.250 -0.000 0.000 0.360 15 A N 0.000 122.820 122.820 -0.000 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.486