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 1j80_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 E N 3.635 123.842 120.200 0.010 0.000 2.223 2 E HA 0.107 4.462 4.350 0.009 0.000 0.282 2 E C -0.555 176.057 176.600 0.020 0.000 1.046 2 E CA -0.191 56.218 56.400 0.015 0.000 0.857 2 E CB 0.858 30.566 29.700 0.013 0.000 1.055 2 E HN 0.276 nan 8.360 nan 0.000 0.409 3 T N 1.165 115.733 114.554 0.024 0.000 2.788 3 T HA 0.392 4.747 4.350 0.009 0.000 0.280 3 T C 1.220 175.945 174.700 0.042 0.000 0.984 3 T CA -0.126 61.990 62.100 0.027 0.000 0.972 3 T CB 1.558 70.440 68.868 0.024 0.000 1.039 3 T HN 0.446 nan 8.240 nan 0.000 0.530 4 A N 0.750 123.595 122.820 0.042 0.000 1.933 4 A HA 0.232 4.557 4.320 0.009 0.000 0.218 4 A C 2.618 180.259 177.584 0.096 0.000 1.175 4 A CA 1.687 53.762 52.037 0.063 0.000 0.628 4 A CB -1.510 17.517 19.000 0.045 0.000 0.814 4 A HN 1.220 nan 8.150 nan 0.000 0.444 5 A N -0.264 122.594 122.820 0.064 0.000 1.929 5 A HA 0.255 4.580 4.320 0.009 0.000 0.216 5 A C 2.465 180.131 177.584 0.138 0.000 1.176 5 A CA 1.775 53.858 52.037 0.075 0.000 0.628 5 A CB -0.877 18.134 19.000 0.018 0.000 0.816 5 A HN 0.963 nan 8.150 nan 0.000 0.444 6 A N -0.353 122.522 122.820 0.093 0.000 1.902 6 A HA -0.136 4.189 4.320 0.009 0.000 0.217 6 A C 2.167 179.805 177.584 0.090 0.000 1.181 6 A CA 1.774 53.860 52.037 0.082 0.000 0.623 6 A CB -0.408 18.620 19.000 0.047 0.000 0.818 6 A HN 0.358 nan 8.150 nan 0.000 0.443 7 K N -1.172 119.282 120.400 0.090 0.000 2.097 7 K HA -0.152 4.173 4.320 0.009 0.000 0.206 7 K C 1.794 178.446 176.600 0.087 0.000 1.049 7 K CA 1.601 57.926 56.287 0.065 0.000 0.933 7 K CB -0.410 32.128 32.500 0.063 0.000 0.717 7 K HN 0.528 nan 8.250 nan 0.000 0.442 8 F N 2.141 122.116 119.950 0.041 0.000 2.134 8 F HA -0.183 4.346 4.527 0.004 0.000 0.299 8 F C 2.008 177.861 175.800 0.089 0.000 1.097 8 F CA 1.614 59.689 58.000 0.125 0.000 1.264 8 F CB -0.003 39.078 39.000 0.136 0.000 1.001 8 F HN 0.101 nan 8.300 nan 0.000 0.479 9 E N 0.082 120.440 120.200 0.264 0.000 2.058 9 E HA -0.283 4.073 4.350 0.009 0.000 0.194 9 E C 2.330 178.910 176.600 -0.033 0.000 0.997 9 E CA 1.485 57.962 56.400 0.129 0.000 0.801 9 E CB -0.304 29.486 29.700 0.149 0.000 0.746 9 E HN 0.376 nan 8.360 nan 0.000 0.450 10 R N 0.761 121.237 120.500 -0.040 0.000 2.096 10 R HA -0.170 4.175 4.340 0.009 0.000 0.235 10 R C 2.103 178.303 176.300 -0.168 0.000 1.127 10 R CA 1.558 57.611 56.100 -0.079 0.000 0.968 10 R CB 0.072 30.339 30.300 -0.054 0.000 0.861 10 R HN 0.221 nan 8.270 nan 0.000 0.440 11 Q N -1.495 118.130 119.800 -0.291 0.000 2.212 11 Q HA -0.064 4.281 4.340 0.009 0.000 0.199 11 Q C 1.004 176.594 176.000 -0.683 0.000 0.950 11 Q CA 0.819 56.313 55.803 -0.515 0.000 0.863 11 Q CB 0.439 28.739 28.738 -0.729 0.000 0.944 11 Q HN 0.592 nan 8.270 nan 0.000 0.465 12 H N -1.889 116.959 119.070 -0.371 0.000 3.241 12 H HA 0.237 4.797 4.556 0.006 0.000 0.260 12 H C 0.134 175.287 175.328 -0.291 0.000 1.084 12 H CA -0.014 55.782 56.048 -0.421 0.000 1.203 12 H CB 0.847 30.126 29.762 -0.806 0.000 1.524 12 H HN 0.098 nan 8.280 nan 0.000 0.521 13 M N 1.487 121.015 119.600 -0.121 0.000 2.144 13 M HA 0.178 4.664 4.480 0.009 0.000 0.356 13 M C -0.364 175.922 176.300 -0.023 0.000 1.217 13 M CA -0.039 55.241 55.300 -0.033 0.000 1.087 13 M CB 1.180 33.792 32.600 0.020 0.000 1.609 13 M HN 0.024 nan 8.290 nan 0.000 0.467 14 D N 1.852 122.248 120.400 -0.006 0.000 2.968 14 D HA 0.223 4.869 4.640 0.009 0.000 0.301 14 D C -0.460 175.843 176.300 0.004 0.000 1.226 14 D CA -0.054 53.943 54.000 -0.006 0.000 0.746 14 D CB 0.702 41.494 40.800 -0.013 0.000 1.278 14 D HN 0.484 nan 8.370 nan 0.000 0.544 15 S N 0.000 115.707 115.700 0.012 0.000 0.000 15 S HA 0.000 4.476 4.470 0.009 0.000 0.000 15 S CA 0.000 58.209 58.200 0.015 0.000 0.000 15 S CB 0.000 63.212 63.200 0.020 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000