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 1cjq_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 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 E N 2.853 123.057 120.200 0.006 0.000 2.102 2 E HA 0.190 4.546 4.350 0.010 0.000 0.263 2 E C -0.533 176.075 176.600 0.014 0.000 0.894 2 E CA -0.411 55.995 56.400 0.009 0.000 0.746 2 E CB 1.224 30.927 29.700 0.006 0.000 1.129 2 E HN 0.346 nan 8.360 nan 0.000 0.416 3 T N 1.132 115.697 114.554 0.017 0.000 2.680 3 T HA 0.169 4.525 4.350 0.010 0.000 0.314 3 T C 1.323 176.041 174.700 0.030 0.000 1.045 3 T CA 0.105 62.217 62.100 0.020 0.000 1.025 3 T CB 1.232 70.111 68.868 0.018 0.000 1.000 3 T HN 0.470 nan 8.240 nan 0.000 0.535 4 A N 0.985 123.823 122.820 0.031 0.000 1.873 4 A HA 0.266 4.592 4.320 0.010 0.000 0.215 4 A C 2.677 180.305 177.584 0.073 0.000 1.186 4 A CA 1.595 53.660 52.037 0.046 0.000 0.616 4 A CB -1.516 17.504 19.000 0.033 0.000 0.823 4 A HN 1.303 nan 8.150 nan 0.000 0.442 5 A N -0.625 122.224 122.820 0.049 0.000 2.121 5 A HA 0.312 4.638 4.320 0.010 0.000 0.218 5 A C 2.261 179.908 177.584 0.105 0.000 1.154 5 A CA 1.654 53.724 52.037 0.055 0.000 0.679 5 A CB -0.597 18.404 19.000 0.002 0.000 0.795 5 A HN 0.891 nan 8.150 nan 0.000 0.458 6 A N -0.217 122.649 122.820 0.078 0.000 1.903 6 A HA 0.024 4.350 4.320 0.010 0.000 0.213 6 A C 2.041 179.669 177.584 0.073 0.000 1.185 6 A CA 1.471 53.549 52.037 0.069 0.000 0.628 6 A CB -0.322 18.701 19.000 0.038 0.000 0.830 6 A HN 0.443 nan 8.150 nan 0.000 0.446 7 K N -1.335 119.105 120.400 0.066 0.000 2.147 7 K HA -0.145 4.181 4.320 0.010 0.000 0.205 7 K C 1.662 178.279 176.600 0.029 0.000 1.049 7 K CA 1.478 57.784 56.287 0.031 0.000 0.936 7 K CB -0.297 32.217 32.500 0.024 0.000 0.722 7 K HN 0.445 nan 8.250 nan 0.000 0.446 8 F N 1.865 121.799 119.950 -0.026 0.000 2.051 8 F HA -0.199 4.330 4.527 0.004 0.000 0.296 8 F C 1.974 177.767 175.800 -0.011 0.000 1.122 8 F CA 1.871 59.873 58.000 0.003 0.000 1.201 8 F CB -0.224 38.819 39.000 0.072 0.000 0.978 8 F HN 0.062 nan 8.300 nan 0.000 0.472 9 E N -0.016 120.341 120.200 0.261 0.000 2.086 9 E HA -0.328 4.028 4.350 0.010 0.000 0.200 9 E C 2.369 178.956 176.600 -0.022 0.000 1.012 9 E CA 2.007 58.486 56.400 0.133 0.000 0.812 9 E CB -0.294 29.488 29.700 0.137 0.000 0.743 9 E HN 0.356 nan 8.360 nan 0.000 0.453 10 R N 0.376 120.849 120.500 -0.044 0.000 2.075 10 R HA -0.143 4.203 4.340 0.010 0.000 0.232 10 R C 2.206 178.410 176.300 -0.161 0.000 1.126 10 R CA 1.449 57.502 56.100 -0.079 0.000 0.963 10 R CB -0.000 30.265 30.300 -0.058 0.000 0.858 10 R HN 0.232 nan 8.270 nan 0.000 0.435 11 Q N -1.089 118.540 119.800 -0.285 0.000 2.123 11 Q HA -0.133 4.213 4.340 0.010 0.000 0.199 11 Q C 1.450 177.124 176.000 -0.544 0.000 0.966 11 Q CA 1.180 56.702 55.803 -0.468 0.000 0.845 11 Q CB 0.200 28.509 28.738 -0.714 0.000 0.907 11 Q HN 0.602 nan 8.270 nan 0.000 0.439 12 H N -1.926 116.928 119.070 -0.361 0.000 2.657 12 H HA 0.147 4.707 4.556 0.006 0.000 0.262 12 H C 0.394 175.566 175.328 -0.260 0.000 0.965 12 H CA -0.185 55.628 56.048 -0.392 0.000 1.184 12 H CB 0.079 29.393 29.762 -0.747 0.000 1.443 12 H HN 0.129 nan 8.280 nan 0.000 0.462 13 M N 2.606 122.139 119.600 -0.113 0.000 2.269 13 M HA 0.027 4.513 4.480 0.010 0.000 0.350 13 M C -0.557 175.738 176.300 -0.008 0.000 1.429 13 M CA 0.320 55.614 55.300 -0.009 0.000 1.063 13 M CB -0.195 32.437 32.600 0.052 0.000 1.841 13 M HN 0.184 nan 8.290 nan 0.000 0.455 14 D N 2.588 122.992 120.400 0.006 0.000 3.220 14 D HA 0.246 4.891 4.640 0.010 0.000 0.309 14 D C -0.776 175.531 176.300 0.011 0.000 1.276 14 D CA -0.121 53.881 54.000 0.003 0.000 0.736 14 D CB 0.430 41.227 40.800 -0.005 0.000 1.304 14 D HN 0.572 nan 8.370 nan 0.000 0.582 15 S N 0.000 115.711 115.700 0.019 0.000 0.000 15 S HA 0.000 4.476 4.470 0.010 0.000 0.000 15 S CA 0.000 58.212 58.200 0.020 0.000 0.000 15 S CB 0.000 63.215 63.200 0.025 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000