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 3pe4_1_B DATA FIRST_RESID 13 DATA SEQUENCE YPGGSTPVSS ANMM 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 13 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 13 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 13 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 13 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 14 P HA 0.334 nan 4.420 nan 0.000 0.267 14 P C 0.808 178.130 177.300 0.037 0.000 1.209 14 P CA 2.083 65.203 63.100 0.033 0.000 0.763 14 P CB 0.802 32.540 31.700 0.063 0.000 0.816 15 G N 1.779 110.537 108.800 -0.070 0.000 2.175 15 G HA2 -0.057 3.904 3.960 0.001 0.000 0.244 15 G HA3 -0.057 3.904 3.960 0.001 0.000 0.244 15 G C 0.414 175.193 174.900 -0.202 0.000 0.982 15 G CA -0.156 44.911 45.100 -0.055 0.000 0.641 15 G HN 0.933 nan 8.290 nan 0.000 0.527 16 G N -0.990 107.445 108.800 -0.608 0.000 3.039 16 G HA2 0.887 4.847 3.960 0.001 0.000 0.202 16 G HA3 0.887 4.847 3.960 0.001 0.000 0.202 16 G C -0.385 174.065 174.900 -0.750 0.000 1.151 16 G CA 0.758 45.324 45.100 -0.890 0.000 0.836 16 G HN 1.830 nan 8.290 nan 0.000 0.598 17 S N -1.367 113.903 115.700 -0.716 0.000 2.540 17 S HA 0.698 5.168 4.470 0.001 0.000 0.275 17 S C -1.303 173.226 174.600 -0.117 0.000 1.123 17 S CA -0.481 57.532 58.200 -0.312 0.000 0.907 17 S CB 1.979 65.087 63.200 -0.153 0.000 1.081 17 S HN 0.632 nan 8.310 nan 0.000 0.476 18 T N 4.166 118.706 114.554 -0.024 0.000 2.912 18 T HA 0.555 4.906 4.350 0.001 0.000 0.326 18 T C -2.524 172.194 174.700 0.031 0.000 1.080 18 T CA -0.832 61.311 62.100 0.071 0.000 1.000 18 T CB 0.935 69.871 68.868 0.113 0.000 1.008 18 T HN 0.676 nan 8.240 nan 0.000 0.473 19 P HA 0.497 nan 4.420 nan 0.000 0.275 19 P C -0.618 176.693 177.300 0.019 0.000 1.228 19 P CA -0.411 62.699 63.100 0.016 0.000 0.786 19 P CB 0.954 32.663 31.700 0.016 0.000 0.927 20 V N -1.642 118.279 119.914 0.012 0.000 3.160 20 V HA 0.596 4.717 4.120 0.001 0.000 0.310 20 V C 0.001 176.100 176.094 0.008 0.000 1.181 20 V CA -1.109 61.198 62.300 0.012 0.000 1.047 20 V CB 1.373 33.203 31.823 0.011 0.000 1.068 20 V HN 0.631 nan 8.190 nan 0.000 0.441 21 S N 1.460 117.164 115.700 0.007 0.000 2.549 21 S HA 0.665 5.136 4.470 0.001 0.000 0.279 21 S C 0.075 174.678 174.600 0.004 0.000 1.321 21 S CA 0.456 58.659 58.200 0.005 0.000 1.054 21 S CB -0.130 63.073 63.200 0.005 0.000 0.899 21 S HN 2.129 nan 8.310 nan 0.000 0.497 22 S N 3.166 118.867 115.700 0.003 0.000 2.596 22 S HA 0.792 5.262 4.470 0.001 0.000 0.270 22 S C -0.496 174.105 174.600 0.001 0.000 1.155 22 S CA -0.655 57.546 58.200 0.002 0.000 0.827 22 S CB 0.950 64.151 63.200 0.001 0.000 1.130 22 S HN 1.157 nan 8.310 nan 0.000 0.467 23 A N 2.049 124.869 122.820 0.001 0.000 2.407 23 A HA 0.528 4.849 4.320 0.001 0.000 0.248 23 A C 0.576 178.160 177.584 -0.000 0.000 1.082 23 A CA -0.499 51.538 52.037 0.000 0.000 0.785 23 A CB -0.465 18.535 19.000 0.000 0.000 1.020 23 A HN 0.965 nan 8.150 nan 0.000 0.489 24 N N 2.079 120.779 118.700 -0.000 0.000 2.467 24 N HA 0.210 4.951 4.740 0.001 0.000 0.262 24 N C -0.172 175.338 175.510 -0.001 0.000 1.234 24 N CA -0.319 52.730 53.050 -0.000 0.000 0.952 24 N CB 0.180 38.667 38.487 -0.000 0.000 1.158 24 N HN 0.507 nan 8.380 nan 0.000 0.463 25 M N 0.366 119.966 119.600 -0.001 0.000 2.240 25 M HA 0.212 4.692 4.480 0.001 0.000 0.333 25 M C 0.452 176.751 176.300 -0.001 0.000 1.110 25 M CA 0.130 55.430 55.300 -0.001 0.000 1.173 25 M CB 0.088 32.687 32.600 -0.002 0.000 1.458 25 M HN 0.885 nan 8.290 nan 0.000 0.458 26 M N 0.000 119.599 119.600 -0.001 0.000 2.572 26 M HA 0.000 4.481 4.480 0.001 0.000 0.227 26 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 26 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 26 M HN 0.000 nan 8.290 nan 0.000 0.411