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 1j81_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.290 56.287 0.006 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2 E N 2.726 122.931 120.200 0.009 0.000 2.105 2 E HA 0.124 4.479 4.350 0.009 0.000 0.285 2 E C -0.786 175.825 176.600 0.018 0.000 1.055 2 E CA -0.257 56.151 56.400 0.012 0.000 0.843 2 E CB 1.021 30.727 29.700 0.010 0.000 1.067 2 E HN 0.388 nan 8.360 nan 0.000 0.398 3 T N 0.983 115.550 114.554 0.021 0.000 2.766 3 T HA 0.227 4.583 4.350 0.009 0.000 0.295 3 T C 1.282 176.004 174.700 0.037 0.000 1.024 3 T CA -0.043 62.072 62.100 0.024 0.000 1.018 3 T CB 1.472 70.353 68.868 0.021 0.000 1.002 3 T HN 0.423 nan 8.240 nan 0.000 0.532 4 A N 0.913 123.757 122.820 0.039 0.000 1.933 4 A HA 0.224 4.550 4.320 0.009 0.000 0.218 4 A C 2.635 180.274 177.584 0.091 0.000 1.175 4 A CA 1.660 53.733 52.037 0.060 0.000 0.628 4 A CB -1.479 17.547 19.000 0.045 0.000 0.814 4 A HN 1.228 nan 8.150 nan 0.000 0.444 5 A N -0.310 122.548 122.820 0.062 0.000 1.929 5 A HA 0.278 4.603 4.320 0.009 0.000 0.216 5 A C 2.445 180.103 177.584 0.124 0.000 1.176 5 A CA 1.692 53.771 52.037 0.071 0.000 0.628 5 A CB -0.822 18.189 19.000 0.018 0.000 0.816 5 A HN 0.935 nan 8.150 nan 0.000 0.444 6 A N 0.018 122.888 122.820 0.084 0.000 1.898 6 A HA -0.149 4.176 4.320 0.009 0.000 0.216 6 A C 2.130 179.762 177.584 0.079 0.000 1.181 6 A CA 1.895 53.976 52.037 0.072 0.000 0.620 6 A CB -0.448 18.577 19.000 0.041 0.000 0.819 6 A HN 0.514 nan 8.150 nan 0.000 0.442 7 K N -1.456 118.990 120.400 0.078 0.000 2.097 7 K HA -0.160 4.165 4.320 0.009 0.000 0.206 7 K C 1.791 178.424 176.600 0.055 0.000 1.049 7 K CA 1.587 57.902 56.287 0.048 0.000 0.933 7 K CB -0.314 32.214 32.500 0.047 0.000 0.717 7 K HN 0.448 nan 8.250 nan 0.000 0.442 8 F N 2.051 122.009 119.950 0.014 0.000 2.134 8 F HA -0.158 4.371 4.527 0.003 0.000 0.299 8 F C 1.782 177.609 175.800 0.046 0.000 1.097 8 F CA 1.662 59.711 58.000 0.082 0.000 1.264 8 F CB 0.061 39.135 39.000 0.124 0.000 1.001 8 F HN 0.114 nan 8.300 nan 0.000 0.479 9 E N -0.006 120.338 120.200 0.239 0.000 2.077 9 E HA -0.255 4.100 4.350 0.009 0.000 0.193 9 E C 2.287 178.864 176.600 -0.038 0.000 0.989 9 E CA 1.246 57.719 56.400 0.121 0.000 0.800 9 E CB -0.283 29.502 29.700 0.141 0.000 0.746 9 E HN 0.396 nan 8.360 nan 0.000 0.452 10 R N 0.875 121.340 120.500 -0.059 0.000 2.092 10 R HA -0.133 4.213 4.340 0.009 0.000 0.231 10 R C 2.069 178.257 176.300 -0.187 0.000 1.119 10 R CA 1.327 57.371 56.100 -0.093 0.000 0.970 10 R CB 0.107 30.367 30.300 -0.066 0.000 0.864 10 R HN 0.194 nan 8.270 nan 0.000 0.440 11 Q N -1.308 118.292 119.800 -0.334 0.000 2.212 11 Q HA -0.068 4.278 4.340 0.009 0.000 0.199 11 Q C 0.934 176.497 176.000 -0.729 0.000 0.950 11 Q CA 0.873 56.331 55.803 -0.576 0.000 0.863 11 Q CB 0.432 28.671 28.738 -0.833 0.000 0.944 11 Q HN 0.599 nan 8.270 nan 0.000 0.465 12 H N -2.087 116.765 119.070 -0.364 0.000 3.241 12 H HA 0.228 4.788 4.556 0.006 0.000 0.260 12 H C 0.128 175.303 175.328 -0.255 0.000 1.084 12 H CA -0.078 55.733 56.048 -0.395 0.000 1.203 12 H CB 0.785 30.098 29.762 -0.749 0.000 1.524 12 H HN 0.097 nan 8.280 nan 0.000 0.521 13 M N 1.738 121.279 119.600 -0.097 0.000 2.146 13 M HA 0.176 4.661 4.480 0.009 0.000 0.357 13 M C -0.354 175.938 176.300 -0.012 0.000 1.261 13 M CA -0.055 55.238 55.300 -0.012 0.000 1.106 13 M CB 0.847 33.471 32.600 0.039 0.000 1.612 13 M HN 0.035 nan 8.290 nan 0.000 0.470 14 D N 1.943 122.344 120.400 0.002 0.000 2.846 14 D HA 0.251 4.897 4.640 0.009 0.000 0.279 14 D C -0.563 175.743 176.300 0.009 0.000 1.222 14 D CA -0.033 53.967 54.000 -0.001 0.000 0.769 14 D CB 0.734 41.530 40.800 -0.008 0.000 1.299 14 D HN 0.446 nan 8.370 nan 0.000 0.537 15 S N 0.000 115.709 115.700 0.015 0.000 0.000 15 S HA 0.000 4.475 4.470 0.009 0.000 0.000 15 S CA 0.000 58.211 58.200 0.018 0.000 0.000 15 S CB 0.000 63.213 63.200 0.021 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000