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 1j82_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 0.005 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2 E N 2.667 122.872 120.200 0.008 0.000 2.200 2 E HA 0.178 4.533 4.350 0.009 0.000 0.283 2 E C -0.627 175.983 176.600 0.017 0.000 1.015 2 E CA -0.352 56.055 56.400 0.012 0.000 0.819 2 E CB 1.264 30.970 29.700 0.009 0.000 1.081 2 E HN 0.388 nan 8.360 nan 0.000 0.397 3 T N 1.127 115.694 114.554 0.021 0.000 2.788 3 T HA 0.356 4.711 4.350 0.009 0.000 0.280 3 T C 1.250 175.972 174.700 0.038 0.000 0.984 3 T CA -0.068 62.047 62.100 0.025 0.000 0.972 3 T CB 1.464 70.345 68.868 0.022 0.000 1.039 3 T HN 0.477 nan 8.240 nan 0.000 0.530 4 A N 0.626 123.469 122.820 0.039 0.000 1.933 4 A HA 0.221 4.546 4.320 0.009 0.000 0.218 4 A C 2.596 180.234 177.584 0.089 0.000 1.175 4 A CA 1.668 53.740 52.037 0.059 0.000 0.628 4 A CB -1.483 17.543 19.000 0.043 0.000 0.814 4 A HN 1.210 nan 8.150 nan 0.000 0.444 5 A N -0.415 122.442 122.820 0.062 0.000 1.968 5 A HA 0.305 4.631 4.320 0.009 0.000 0.217 5 A C 2.405 180.065 177.584 0.125 0.000 1.169 5 A CA 1.613 53.694 52.037 0.073 0.000 0.638 5 A CB -0.737 18.275 19.000 0.020 0.000 0.812 5 A HN 0.934 nan 8.150 nan 0.000 0.446 6 A N -0.226 122.645 122.820 0.085 0.000 1.929 6 A HA -0.077 4.248 4.320 0.009 0.000 0.216 6 A C 2.097 179.725 177.584 0.074 0.000 1.176 6 A CA 1.725 53.805 52.037 0.073 0.000 0.628 6 A CB -0.361 18.664 19.000 0.041 0.000 0.816 6 A HN 0.500 nan 8.150 nan 0.000 0.444 7 K N -1.301 119.145 120.400 0.077 0.000 2.026 7 K HA -0.153 4.173 4.320 0.009 0.000 0.208 7 K C 1.798 178.424 176.600 0.043 0.000 1.048 7 K CA 1.615 57.927 56.287 0.042 0.000 0.929 7 K CB -0.344 32.186 32.500 0.049 0.000 0.713 7 K HN 0.411 nan 8.250 nan 0.000 0.439 8 F N 2.295 122.251 119.950 0.010 0.000 2.091 8 F HA -0.249 4.281 4.527 0.004 0.000 0.299 8 F C 1.886 177.714 175.800 0.047 0.000 1.103 8 F CA 1.958 60.009 58.000 0.085 0.000 1.228 8 F CB -0.054 39.025 39.000 0.131 0.000 0.984 8 F HN 0.155 nan 8.300 nan 0.000 0.477 9 E N -0.224 120.121 120.200 0.242 0.000 2.077 9 E HA -0.277 4.078 4.350 0.009 0.000 0.193 9 E C 2.306 178.890 176.600 -0.027 0.000 0.989 9 E CA 1.398 57.875 56.400 0.128 0.000 0.800 9 E CB -0.297 29.490 29.700 0.145 0.000 0.746 9 E HN 0.423 nan 8.360 nan 0.000 0.452 10 R N 0.898 121.367 120.500 -0.053 0.000 2.090 10 R HA -0.129 4.216 4.340 0.009 0.000 0.228 10 R C 2.078 178.273 176.300 -0.174 0.000 1.110 10 R CA 1.370 57.419 56.100 -0.085 0.000 0.973 10 R CB 0.073 30.337 30.300 -0.061 0.000 0.869 10 R HN 0.169 nan 8.270 nan 0.000 0.440 11 Q N -1.257 118.354 119.800 -0.314 0.000 2.245 11 Q HA -0.072 4.274 4.340 0.009 0.000 0.201 11 Q C 0.957 176.559 176.000 -0.663 0.000 0.955 11 Q CA 0.898 56.385 55.803 -0.526 0.000 0.870 11 Q CB 0.420 28.705 28.738 -0.755 0.000 0.945 11 Q HN 0.601 nan 8.270 nan 0.000 0.461 12 H N -2.165 116.700 119.070 -0.341 0.000 3.255 12 H HA 0.221 4.780 4.556 0.005 0.000 0.256 12 H C 0.197 175.379 175.328 -0.243 0.000 1.049 12 H CA -0.056 55.765 56.048 -0.378 0.000 1.202 12 H CB 0.746 30.065 29.762 -0.739 0.000 1.497 12 H HN 0.101 nan 8.280 nan 0.000 0.503 13 M N 1.562 121.116 119.600 -0.078 0.000 2.180 13 M HA 0.185 4.670 4.480 0.009 0.000 0.358 13 M C -0.309 175.987 176.300 -0.006 0.000 1.233 13 M CA 0.097 55.395 55.300 -0.004 0.000 1.114 13 M CB 1.003 33.631 32.600 0.045 0.000 1.594 13 M HN 0.041 nan 8.290 nan 0.000 0.467 14 D N 1.496 121.900 120.400 0.007 0.000 3.285 14 D HA 0.206 4.851 4.640 0.009 0.000 0.273 14 D C -0.579 175.727 176.300 0.010 0.000 1.295 14 D CA -0.010 53.992 54.000 0.003 0.000 0.762 14 D CB 0.646 41.443 40.800 -0.005 0.000 1.379 14 D HN 0.465 nan 8.370 nan 0.000 0.612 15 S N 0.000 115.710 115.700 0.017 0.000 0.000 15 S HA 0.000 4.476 4.470 0.009 0.000 0.000 15 S CA 0.000 58.210 58.200 0.017 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