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 3hs9_1_P DATA FIRST_RESID 841 DATA SEQUENCE NNWADFSSTW P 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 841 N HA 0.000 nan 4.740 nan 0.000 0.220 841 N C 0.000 175.551 175.510 0.069 0.000 1.280 841 N CA 0.000 53.114 53.050 0.106 0.000 0.885 841 N CB 0.000 38.589 38.487 0.170 0.000 1.341 842 N N 2.163 120.893 118.700 0.051 0.000 2.644 842 N HA 0.100 4.856 4.740 0.028 0.000 0.313 842 N C 0.864 176.341 175.510 -0.055 0.000 1.863 842 N CA -0.359 52.649 53.050 -0.070 0.000 0.918 842 N CB 0.189 38.658 38.487 -0.029 0.000 1.320 842 N HN 0.691 nan 8.380 nan 0.000 0.490 843 W N -0.407 120.905 121.300 0.021 0.000 2.699 843 W HA 0.309 4.970 4.660 0.001 0.000 0.249 843 W C 0.045 176.557 176.519 -0.012 0.000 1.280 843 W CA -0.424 56.924 57.345 0.005 0.000 1.345 843 W CB -0.478 28.984 29.460 0.003 0.000 1.128 843 W HN -0.016 nan 8.180 nan 0.000 0.642 844 A N 1.767 124.295 122.820 -0.487 0.000 2.302 844 A HA 0.217 4.554 4.320 0.028 0.000 0.285 844 A C 0.494 177.932 177.584 -0.243 0.000 1.105 844 A CA -0.062 51.684 52.037 -0.485 0.000 0.816 844 A CB 1.027 19.564 19.000 -0.773 0.000 1.067 844 A HN 0.040 nan 8.150 nan 0.000 0.489 845 D N -0.036 120.173 120.400 -0.318 0.000 2.373 845 D HA 0.206 4.863 4.640 0.028 0.000 0.265 845 D C -0.479 175.761 176.300 -0.099 0.000 1.316 845 D CA 0.558 54.447 54.000 -0.185 0.000 1.005 845 D CB -0.182 40.536 40.800 -0.137 0.000 0.936 845 D HN 0.421 nan 8.370 nan 0.000 0.299 846 F N 0.111 120.048 119.950 -0.022 0.000 2.448 846 F HA -0.163 4.382 4.527 0.030 0.000 0.366 846 F C 0.018 175.794 175.800 -0.040 0.000 1.110 846 F CA -0.051 57.923 58.000 -0.043 0.000 1.228 846 F CB -1.896 37.059 39.000 -0.075 0.000 1.732 846 F HN -0.155 nan 8.300 nan 0.000 0.795 847 S N 0.327 116.092 115.700 0.107 0.000 2.509 847 S HA 0.645 5.132 4.470 0.028 0.000 0.297 847 S C 0.977 175.586 174.600 0.014 0.000 1.118 847 S CA -0.043 58.202 58.200 0.075 0.000 1.074 847 S CB 1.402 64.660 63.200 0.098 0.000 1.038 847 S HN 0.486 nan 8.310 nan 0.000 0.498 848 S N 2.603 118.298 115.700 -0.008 0.000 2.489 848 S HA 0.091 4.578 4.470 0.028 0.000 0.228 848 S C 0.925 175.483 174.600 -0.071 0.000 0.995 848 S CA 0.320 58.476 58.200 -0.073 0.000 0.934 848 S CB -0.255 62.918 63.200 -0.045 0.000 0.771 848 S HN 0.761 nan 8.310 nan 0.000 0.522 849 T N 0.669 115.250 114.554 0.046 0.000 2.908 849 T HA 0.541 4.907 4.350 0.028 0.000 0.290 849 T C -0.819 174.124 174.700 0.405 0.000 1.034 849 T CA -0.490 61.732 62.100 0.203 0.000 1.010 849 T CB 1.459 70.422 68.868 0.159 0.000 1.068 849 T HN 0.577 nan 8.240 nan 0.000 0.481 850 W N 3.092 124.399 121.300 0.011 0.000 0.835 850 W HA 0.260 4.934 4.660 0.023 0.000 0.145 850 W C -1.739 174.783 176.519 0.005 0.000 0.644 850 W CA -0.335 57.015 57.345 0.008 0.000 0.493 850 W CB -2.533 26.934 29.460 0.012 0.000 0.709 850 W HN 0.754 nan 8.180 nan 0.000 0.404 851 P HA 0.000 nan 4.420 nan 0.000 0.000 851 P CA 0.000 62.757 63.100 -0.572 0.000 0.000 851 P CB 0.000 31.549 31.700 -0.252 0.000 0.000