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 2p6b_1_E DATA FIRST_RESID 4 DATA SEQUENCE PHPVIVITGP HEE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.126 177.300 -0.291 0.000 1.155 4 P CA 0.000 62.915 63.100 -0.308 0.000 0.800 4 P CB 0.000 31.425 31.700 -0.459 0.000 0.726 5 H N 2.701 121.773 119.070 0.002 0.000 2.483 5 H HA 0.482 5.038 4.556 0.001 0.000 0.338 5 H C -1.764 173.566 175.328 0.003 0.000 1.152 5 H CA -1.239 54.810 56.048 0.002 0.000 1.264 5 H CB 0.466 30.229 29.762 0.002 0.000 1.510 5 H HN 0.172 nan 8.280 nan 0.000 0.530 6 P HA 0.066 nan 4.420 nan 0.000 0.269 6 P C -0.282 177.055 177.300 0.061 0.000 1.209 6 P CA -0.234 62.908 63.100 0.070 0.000 0.776 6 P CB 0.847 32.580 31.700 0.054 0.000 0.876 7 V N 3.062 123.001 119.914 0.040 0.000 2.617 7 V HA 0.308 4.428 4.120 0.001 0.000 0.298 7 V C 0.743 176.853 176.094 0.026 0.000 1.048 7 V CA -0.737 61.583 62.300 0.033 0.000 0.964 7 V CB 1.295 33.133 31.823 0.025 0.000 1.004 7 V HN 0.395 nan 8.190 nan 0.000 0.466 8 I N 3.599 124.182 120.570 0.023 0.000 2.321 8 I HA 0.386 4.557 4.170 0.001 0.000 0.291 8 I C -0.664 175.464 176.117 0.018 0.000 0.998 8 I CA -0.482 60.829 61.300 0.019 0.000 1.227 8 I CB 1.629 39.638 38.000 0.015 0.000 1.368 8 I HN 0.260 nan 8.210 nan 0.000 0.466 9 V N 7.831 127.758 119.914 0.020 0.000 2.378 9 V HA 0.436 4.557 4.120 0.001 0.000 0.288 9 V C 0.031 176.140 176.094 0.024 0.000 1.016 9 V CA -0.459 61.854 62.300 0.021 0.000 0.840 9 V CB 1.659 33.497 31.823 0.026 0.000 0.994 9 V HN 0.480 nan 8.190 nan 0.000 0.431 10 I N 5.329 125.908 120.570 0.015 0.000 2.339 10 I HA 0.568 4.738 4.170 0.001 0.000 0.290 10 I C 0.458 176.572 176.117 -0.005 0.000 0.994 10 I CA -0.039 61.267 61.300 0.010 0.000 1.191 10 I CB 1.830 39.830 38.000 0.000 0.000 1.343 10 I HN 0.754 nan 8.210 nan 0.000 0.458 11 T N 1.820 116.370 114.554 -0.006 0.000 2.907 11 T HA 0.945 5.295 4.350 0.001 0.000 0.290 11 T C 0.029 174.576 174.700 -0.256 0.000 1.066 11 T CA -0.356 61.692 62.100 -0.086 0.000 1.012 11 T CB 2.110 70.983 68.868 0.009 0.000 1.184 11 T HN 1.114 nan 8.240 nan 0.000 0.522 12 G N 0.945 109.449 108.800 -0.493 0.000 2.483 12 G HA2 0.171 4.132 3.960 0.001 0.000 0.521 12 G HA3 0.171 4.132 3.960 0.001 0.000 0.521 12 G C -2.764 171.998 174.900 -0.229 0.000 1.278 12 G CA -0.847 43.930 45.100 -0.538 0.000 0.965 12 G HN 0.927 nan 8.290 nan 0.000 0.504 13 P HA 0.306 nan 4.420 nan 0.000 0.265 13 P C -0.325 176.905 177.300 -0.117 0.000 1.222 13 P CA -0.071 62.964 63.100 -0.107 0.000 0.767 13 P CB 0.100 31.774 31.700 -0.043 0.000 0.801 14 H N 3.207 122.277 119.070 0.001 0.000 3.289 14 H HA -0.012 4.544 4.556 0.000 0.000 0.248 14 H C 1.085 176.413 175.328 0.001 0.000 1.175 14 H CA 0.423 56.471 56.048 0.001 0.000 1.496 14 H CB 0.244 30.007 29.762 0.001 0.000 1.571 14 H HN 0.590 nan 8.280 nan 0.000 0.495 15 E N 2.081 122.334 120.200 0.089 0.000 2.204 15 E HA -0.110 4.241 4.350 0.001 0.000 0.195 15 E C 1.124 177.757 176.600 0.055 0.000 0.990 15 E CA 1.082 57.515 56.400 0.054 0.000 0.821 15 E CB 0.488 30.206 29.700 0.031 0.000 0.750 15 E HN 0.808 nan 8.360 nan 0.000 0.477 16 E N 0.000 120.242 120.200 0.070 0.000 0.000 16 E HA 0.000 4.351 4.350 0.001 0.000 0.000 16 E CA 0.000 56.425 56.400 0.042 0.000 0.000 16 E CB 0.000 29.720 29.700 0.033 0.000 0.000 16 E HN 0.000 nan 8.360 nan 0.000 0.000