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 3fjq_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIH 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.757 174.700 0.095 0.000 1.109 5 T CA 0.000 62.152 62.100 0.086 0.000 1.349 5 T CB 0.000 68.944 68.868 0.126 0.000 0.612 6 T N 0.416 115.031 114.554 0.101 0.000 2.746 6 T HA -0.075 4.274 4.350 -0.002 0.000 0.267 6 T C 1.417 176.210 174.700 0.155 0.000 1.039 6 T CA 1.986 64.147 62.100 0.102 0.000 1.142 6 T CB -0.682 68.232 68.868 0.075 0.000 0.866 6 T HN 0.644 nan 8.240 nan 0.000 0.444 7 Y N 2.386 122.731 120.300 0.074 0.000 2.128 7 Y HA -0.121 4.428 4.550 -0.001 0.000 0.284 7 Y C 2.538 178.520 175.900 0.136 0.000 1.154 7 Y CA 1.066 59.236 58.100 0.117 0.000 1.149 7 Y CB -0.837 37.668 38.460 0.076 0.000 0.976 7 Y HN 0.175 nan 8.280 nan 0.000 0.505 8 A N 0.134 122.956 122.820 0.003 0.000 1.933 8 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 8 A C 1.928 179.444 177.584 -0.113 0.000 1.175 8 A CA 1.976 53.945 52.037 -0.114 0.000 0.628 8 A CB -0.828 18.189 19.000 0.028 0.000 0.814 8 A HN 0.576 nan 8.150 nan 0.000 0.444 9 D N -1.143 119.245 120.400 -0.021 0.000 2.117 9 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 9 D C 1.598 177.898 176.300 0.000 0.000 0.982 9 D CA 1.148 55.146 54.000 -0.003 0.000 0.828 9 D CB -0.444 40.379 40.800 0.038 0.000 0.967 9 D HN 0.458 nan 8.370 nan 0.000 0.464 10 F N 1.640 121.516 119.950 -0.122 0.000 2.075 10 F HA -0.155 4.372 4.527 -0.001 0.000 0.297 10 F C 2.062 177.760 175.800 -0.170 0.000 1.113 10 F CA 0.992 58.921 58.000 -0.119 0.000 1.218 10 F CB -0.201 38.746 39.000 -0.088 0.000 0.984 10 F HN -0.163 nan 8.300 nan 0.000 0.472 11 I N 0.695 121.010 120.570 -0.426 0.000 2.454 11 I HA -0.200 3.969 4.170 -0.002 0.000 0.254 11 I C 2.437 178.340 176.117 -0.356 0.000 1.156 11 I CA 1.405 62.404 61.300 -0.502 0.000 1.433 11 I CB -2.070 35.602 38.000 -0.547 0.000 1.082 11 I HN 0.276 nan 8.210 nan 0.000 0.432 12 A N 0.357 123.020 122.820 -0.261 0.000 2.251 12 A HA 0.050 4.369 4.320 -0.002 0.000 0.209 12 A C 1.447 178.930 177.584 -0.168 0.000 1.187 12 A CA 0.382 52.315 52.037 -0.175 0.000 0.823 12 A CB -0.352 18.579 19.000 -0.114 0.000 0.846 12 A HN 0.485 nan 8.150 nan 0.000 0.486 13 S N -1.461 114.100 115.700 -0.231 0.000 2.645 13 S HA 0.464 4.933 4.470 -0.002 0.000 0.266 13 S C 1.153 175.636 174.600 -0.194 0.000 1.258 13 S CA 0.073 58.163 58.200 -0.183 0.000 0.990 13 S CB 1.242 64.345 63.200 -0.162 0.000 0.967 13 S HN 0.472 nan 8.310 nan 0.000 0.556 14 G N -0.359 108.367 108.800 -0.123 0.000 2.920 14 G HA2 0.125 4.084 3.960 -0.002 0.000 0.208 14 G HA3 0.125 4.084 3.960 -0.002 0.000 0.208 14 G C 0.740 175.583 174.900 -0.094 0.000 1.159 14 G CA -0.417 44.625 45.100 -0.097 0.000 0.784 14 G HN 0.680 nan 8.290 nan 0.000 0.535 15 R N 0.539 120.968 120.500 -0.118 0.000 2.903 15 R HA 0.138 4.477 4.340 -0.002 0.000 0.363 15 R C 1.261 177.500 176.300 -0.101 0.000 1.161 15 R CA 0.353 56.419 56.100 -0.057 0.000 1.109 15 R CB 0.330 30.648 30.300 0.031 0.000 1.399 15 R HN 0.282 nan 8.270 nan 0.000 0.587 16 T N -3.806 110.602 114.554 -0.243 0.000 3.060 16 T HA 0.134 4.483 4.350 -0.002 0.000 0.249 16 T C 1.057 175.726 174.700 -0.051 0.000 1.079 16 T CA 0.005 61.936 62.100 -0.281 0.000 1.013 16 T CB 0.679 69.246 68.868 -0.501 0.000 0.975 16 T HN 0.220 nan 8.240 nan 0.000 0.518 17 G N 0.882 109.661 108.800 -0.035 0.000 2.537 17 G HA2 0.543 4.502 3.960 -0.002 0.000 0.297 17 G HA3 0.543 4.502 3.960 -0.002 0.000 0.297 17 G C -0.546 174.371 174.900 0.029 0.000 1.310 17 G CA -1.326 43.774 45.100 -0.000 0.000 1.027 17 G HN 0.392 nan 8.290 nan 0.000 0.505 18 R N -0.295 120.222 120.500 0.028 0.000 2.585 18 R HA 0.131 4.469 4.340 -0.002 0.000 0.275 18 R C -0.152 176.169 176.300 0.035 0.000 1.018 18 R CA 0.506 56.626 56.100 0.034 0.000 1.072 18 R CB 0.428 30.743 30.300 0.025 0.000 0.953 18 R HN 0.344 nan 8.270 nan 0.000 0.419 19 R N 2.322 122.848 120.500 0.042 0.000 2.295 19 R HA 0.190 4.529 4.340 -0.002 0.000 0.324 19 R C -0.357 175.968 176.300 0.042 0.000 0.968 19 R CA -0.438 55.689 56.100 0.044 0.000 0.837 19 R CB 1.287 31.618 30.300 0.052 0.000 1.133 19 R HN 0.646 nan 8.270 nan 0.000 0.450 20 N N 0.560 119.288 118.700 0.048 0.000 2.463 20 N HA 0.371 5.110 4.740 -0.002 0.000 0.270 20 N C -0.381 175.171 175.510 0.070 0.000 1.205 20 N CA -0.657 52.425 53.050 0.053 0.000 0.974 20 N CB 0.995 39.516 38.487 0.056 0.000 1.197 20 N HN 0.523 nan 8.380 nan 0.000 0.504 21 A N 0.966 123.829 122.820 0.072 0.000 2.406 21 A HA 0.255 4.574 4.320 -0.002 0.000 0.243 21 A C 0.511 178.177 177.584 0.137 0.000 1.082 21 A CA -0.492 51.592 52.037 0.079 0.000 0.786 21 A CB -0.200 18.836 19.000 0.060 0.000 1.029 21 A HN 0.701 nan 8.150 nan 0.000 0.495 22 I N -0.332 120.293 120.570 0.092 0.000 2.696 22 I HA 0.607 4.775 4.170 -0.002 0.000 0.284 22 I C 0.023 176.216 176.117 0.126 0.000 1.129 22 I CA -0.187 61.151 61.300 0.063 0.000 1.410 22 I CB 0.377 38.382 38.000 0.007 0.000 1.399 22 I HN 0.980 nan 8.210 nan 0.000 0.579 23 H N 0.000 119.072 119.070 0.004 0.000 2.539 23 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 23 H CA 0.000 56.050 56.048 0.003 0.000 1.023 23 H CB 0.000 29.764 29.762 0.003 0.000 1.292 23 H HN 0.000 nan 8.280 nan 0.000 0.496