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 3hs8_1_P DATA FIRST_RESID 840 DATA SEQUENCE PNNWADFSST WP 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 840 P HA 0.000 nan 4.420 nan 0.000 0.216 840 P C 0.000 177.317 177.300 0.029 0.000 1.155 840 P CA 0.000 63.118 63.100 0.030 0.000 0.800 840 P CB 0.000 31.721 31.700 0.034 0.000 0.726 841 N N 0.152 118.880 118.700 0.047 0.000 2.494 841 N HA -0.079 4.661 4.740 -0.001 0.000 0.295 841 N C -0.579 174.966 175.510 0.058 0.000 1.001 841 N CA 0.714 53.783 53.050 0.032 0.000 1.691 841 N CB -0.469 38.001 38.487 -0.030 0.000 2.217 841 N HN 0.692 nan 8.380 nan 0.000 1.217 842 N N 0.545 119.277 118.700 0.053 0.000 2.483 842 N HA 0.229 4.969 4.740 -0.001 0.000 0.269 842 N C -0.595 175.091 175.510 0.294 0.000 1.209 842 N CA 0.211 53.289 53.050 0.046 0.000 0.969 842 N CB 0.259 38.744 38.487 -0.003 0.000 1.173 842 N HN 0.163 nan 8.380 nan 0.000 0.475 843 W N -0.802 120.502 121.300 0.007 0.000 2.639 843 W HA 0.651 5.311 4.660 -0.000 0.000 0.347 843 W C -0.109 176.396 176.519 -0.022 0.000 1.067 843 W CA -1.764 55.591 57.345 0.017 0.000 1.218 843 W CB 0.670 30.158 29.460 0.046 0.000 1.393 843 W HN 0.698 nan 8.180 nan 0.000 0.557 844 A N 2.430 125.361 122.820 0.186 0.000 2.540 844 A HA 0.150 4.469 4.320 -0.001 0.000 0.264 844 A C -0.009 177.526 177.584 -0.082 0.000 1.080 844 A CA 0.334 52.366 52.037 -0.008 0.000 0.776 844 A CB -0.901 18.111 19.000 0.020 0.000 1.011 844 A HN 0.442 nan 8.150 nan 0.000 0.514 845 D N 2.153 122.427 120.400 -0.211 0.000 2.198 845 D HA 0.576 5.216 4.640 -0.001 0.000 0.245 845 D C -0.666 175.387 176.300 -0.412 0.000 1.079 845 D CA -0.250 53.683 54.000 -0.113 0.000 0.854 845 D CB 0.358 41.161 40.800 0.006 0.000 1.148 845 D HN 0.234 nan 8.370 nan 0.000 0.456 846 F N 1.102 121.133 119.950 0.135 0.000 2.598 846 F HA 0.640 5.166 4.527 -0.001 0.000 0.327 846 F C 0.346 176.201 175.800 0.093 0.000 1.057 846 F CA -1.164 56.891 58.000 0.091 0.000 0.957 846 F CB 2.392 41.435 39.000 0.072 0.000 1.278 846 F HN 0.360 nan 8.300 nan 0.000 0.484 847 S N -0.387 115.464 115.700 0.252 0.000 2.572 847 S HA 0.335 4.805 4.470 -0.001 0.000 0.274 847 S C -0.121 174.535 174.600 0.094 0.000 1.150 847 S CA -0.490 57.801 58.200 0.151 0.000 0.944 847 S CB 1.601 64.871 63.200 0.117 0.000 1.071 847 S HN 0.561 nan 8.310 nan 0.000 0.479 848 S N 2.314 118.050 115.700 0.059 0.000 2.522 848 S HA 0.055 4.525 4.470 -0.001 0.000 0.227 848 S C 1.303 175.860 174.600 -0.070 0.000 0.986 848 S CA 1.277 59.479 58.200 0.003 0.000 0.929 848 S CB -0.070 63.134 63.200 0.007 0.000 0.769 848 S HN 0.918 nan 8.310 nan 0.000 0.529 849 T N -1.917 112.584 114.554 -0.089 0.000 1.850 849 T HA 0.340 4.690 4.350 -0.001 0.000 0.176 849 T C -0.107 174.404 174.700 -0.314 0.000 0.702 849 T CA -0.759 61.172 62.100 -0.280 0.000 1.184 849 T CB -0.299 68.420 68.868 -0.249 0.000 3.221 849 T HN 0.262 nan 8.240 nan 0.000 0.405 850 W N 2.526 123.841 121.300 0.025 0.000 2.161 850 W HA 0.560 5.219 4.660 -0.000 0.000 0.344 850 W C -1.955 174.578 176.519 0.023 0.000 1.262 850 W CA -0.759 56.598 57.345 0.020 0.000 1.270 850 W CB -0.879 28.588 29.460 0.013 0.000 1.126 850 W HN 0.577 nan 8.180 nan 0.000 0.598 851 P HA 0.000 nan 4.420 nan 0.000 0.216 851 P CA 0.000 63.307 63.100 0.346 0.000 0.800 851 P CB 0.000 31.839 31.700 0.231 0.000 0.726