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 3oqz_1_b DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKXER 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 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1 K CB 0.000 32.500 32.500 0.000 0.000 1.064 2 E N 3.091 123.292 120.200 0.002 0.000 2.130 2 E HA 0.125 4.476 4.350 0.001 0.000 0.284 2 E C -0.492 176.111 176.600 0.005 0.000 1.018 2 E CA -0.228 56.173 56.400 0.003 0.000 0.817 2 E CB 0.955 30.656 29.700 0.001 0.000 1.078 2 E HN 0.252 nan 8.360 nan 0.000 0.396 3 T N 1.599 116.157 114.554 0.006 0.000 2.918 3 T HA 0.278 4.628 4.350 0.001 0.000 0.302 3 T C 1.333 176.040 174.700 0.011 0.000 1.045 3 T CA -0.142 61.963 62.100 0.008 0.000 1.114 3 T CB 1.653 70.525 68.868 0.007 0.000 0.965 3 T HN 0.499 nan 8.240 nan 0.000 0.540 4 A N 2.817 125.645 122.820 0.013 0.000 1.903 4 A HA 0.011 4.331 4.320 0.001 0.000 0.219 4 A C 2.712 180.310 177.584 0.024 0.000 1.191 4 A CA 2.392 54.440 52.037 0.019 0.000 0.638 4 A CB -1.655 17.355 19.000 0.017 0.000 0.823 4 A HN 1.393 nan 8.150 nan 0.000 0.451 5 A N -0.235 122.597 122.820 0.019 0.000 1.884 5 A HA -0.007 4.313 4.320 0.001 0.000 0.219 5 A C 2.561 180.159 177.584 0.025 0.000 1.197 5 A CA 2.911 54.961 52.037 0.021 0.000 0.637 5 A CB -1.251 17.758 19.000 0.015 0.000 0.827 5 A HN 1.312 nan 8.150 nan 0.000 0.450 6 A N -0.685 122.146 122.820 0.018 0.000 1.972 6 A HA -0.021 4.300 4.320 0.001 0.000 0.219 6 A C 1.582 179.175 177.584 0.016 0.000 1.169 6 A CA 1.571 53.617 52.037 0.015 0.000 0.635 6 A CB -0.369 18.636 19.000 0.009 0.000 0.810 6 A HN 0.623 nan 8.150 nan 0.000 0.446 10 R N 1.726 122.221 120.500 -0.007 0.000 2.075 10 R HA -0.025 4.315 4.340 0.001 0.000 0.232 10 R C 1.823 178.070 176.300 -0.089 0.000 1.126 10 R CA 1.769 57.848 56.100 -0.035 0.000 0.963 10 R CB 0.148 30.428 30.300 -0.032 0.000 0.858 10 R HN 0.107 nan 8.270 nan 0.000 0.435 11 Q N -1.528 118.176 119.800 -0.160 0.000 2.389 11 Q HA -0.042 4.298 4.340 0.001 0.000 0.204 11 Q C 0.754 176.393 176.000 -0.600 0.000 0.944 11 Q CA 0.742 56.302 55.803 -0.406 0.000 0.908 11 Q CB 0.548 28.948 28.738 -0.563 0.000 1.002 11 Q HN 0.576 nan 8.270 nan 0.000 0.493 12 H N -2.353 116.717 119.070 -0.000 0.000 3.734 12 H HA 0.214 4.770 4.556 -0.000 0.000 0.253 12 H C 0.082 175.410 175.328 -0.000 0.000 1.072 12 H CA -0.080 55.968 56.048 -0.000 0.000 1.147 12 H CB 0.868 30.630 29.762 -0.000 0.000 1.495 12 H HN 0.089 nan 8.280 nan 0.000 0.588 13 M N 1.893 121.550 119.600 0.095 0.000 2.144 13 M HA 0.198 4.678 4.480 0.001 0.000 0.356 13 M C -0.443 175.876 176.300 0.031 0.000 1.217 13 M CA -0.000 55.335 55.300 0.059 0.000 1.087 13 M CB 1.058 33.685 32.600 0.046 0.000 1.609 13 M HN 0.027 nan 8.290 nan 0.000 0.467 14 D N 2.269 122.686 120.400 0.028 0.000 2.429 14 D HA 0.306 4.946 4.640 0.001 0.000 0.255 14 D C -0.697 175.612 176.300 0.014 0.000 1.257 14 D CA -0.016 53.994 54.000 0.016 0.000 0.890 14 D CB 0.844 41.652 40.800 0.014 0.000 1.267 14 D HN 0.395 nan 8.370 nan 0.000 0.521 15 S N 0.000 115.707 115.700 0.012 0.000 0.000 15 S HA 0.000 4.470 4.470 0.001 0.000 0.000 15 S CA 0.000 58.206 58.200 0.010 0.000 0.000 15 S CB 0.000 63.206 63.200 0.009 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000