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 3hr5_1_R DATA FIRST_RESID 7 DATA SEQUENCE AQSQRAPDR 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 Q N 1.790 121.590 119.800 -0.000 0.000 2.296 8 Q HA 0.370 4.710 4.340 -0.000 0.000 0.262 8 Q C 0.358 176.358 176.000 -0.000 0.000 0.981 8 Q CA 0.363 56.166 55.803 -0.000 0.000 0.905 8 Q CB 1.383 30.121 28.738 -0.000 0.000 1.186 8 Q HN 0.709 8.979 8.270 -0.000 0.000 0.399 9 S N 1.854 117.554 115.700 -0.000 0.000 2.584 9 S HA 0.116 4.586 4.470 -0.000 0.000 0.273 9 S C 0.052 174.652 174.600 -0.000 0.000 1.311 9 S CA -0.852 57.348 58.200 -0.000 0.000 1.034 9 S CB 1.297 64.497 63.200 -0.000 0.000 0.939 9 S HN 0.606 8.916 8.310 -0.000 0.000 0.513 10 Q N 1.121 120.921 119.800 -0.000 0.000 2.255 10 Q HA 0.074 4.414 4.340 -0.000 0.000 0.280 10 Q C 0.072 176.072 176.000 -0.000 0.000 1.068 10 Q CA -0.008 55.795 55.803 -0.000 0.000 0.911 10 Q CB 0.351 29.089 28.738 -0.000 0.000 1.157 10 Q HN 0.592 8.862 8.270 -0.000 0.000 0.380 11 R N 2.301 122.801 120.500 -0.000 0.000 2.613 11 R HA 0.386 4.726 4.340 -0.000 0.000 0.361 11 R C -1.013 175.287 176.300 -0.000 0.000 1.072 11 R CA 0.186 56.286 56.100 -0.000 0.000 1.089 11 R CB 1.022 31.322 30.300 -0.000 0.000 1.343 11 R HN 0.536 8.806 8.270 -0.000 0.000 0.571 12 A N 1.650 124.470 122.820 -0.000 0.000 2.515 12 A HA 0.700 5.020 4.320 -0.000 0.000 0.298 12 A C -2.597 174.987 177.584 -0.000 0.000 1.059 12 A CA -1.455 50.582 52.037 -0.000 0.000 0.698 12 A CB 1.735 20.735 19.000 -0.000 0.000 1.289 12 A HN -0.130 8.020 8.150 -0.000 0.000 0.404 13 P HA 0.095 4.515 4.420 -0.000 0.000 0.271 13 P C -0.413 176.887 177.300 -0.000 0.000 1.238 13 P CA 0.053 63.153 63.100 -0.000 0.000 0.794 13 P CB 0.672 32.372 31.700 -0.000 0.000 0.959 14 D N -0.293 120.107 120.400 -0.000 0.000 2.194 14 D HA -0.011 4.629 4.640 -0.000 0.000 0.204 14 D C 1.264 177.564 176.300 -0.000 0.000 0.964 14 D CA 0.977 54.977 54.000 -0.000 0.000 0.846 14 D CB 0.020 40.820 40.800 -0.000 0.000 0.962 14 D HN 0.324 8.694 8.370 -0.000 0.000 0.490 15 R N 0.000 120.500 120.500 -0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 15 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 15 R HN 0.000 8.270 8.270 -0.000 0.000 0.535