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 1xh8_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 0.000 174.753 174.700 0.088 0.000 1.109 5 T CA 0.000 62.147 62.100 0.079 0.000 1.349 5 T CB 0.000 68.936 68.868 0.114 0.000 0.612 6 T N 0.307 114.916 114.554 0.093 0.000 2.788 6 T HA -0.069 4.282 4.350 0.001 0.000 0.268 6 T C 1.403 176.192 174.700 0.149 0.000 1.044 6 T CA 1.919 64.075 62.100 0.094 0.000 1.139 6 T CB -0.670 68.237 68.868 0.066 0.000 0.867 6 T HN 0.616 nan 8.240 nan 0.000 0.454 7 Y N 2.395 122.735 120.300 0.066 0.000 2.114 7 Y HA -0.156 4.394 4.550 0.000 0.000 0.282 7 Y C 2.555 178.538 175.900 0.138 0.000 1.165 7 Y CA 1.042 59.211 58.100 0.115 0.000 1.148 7 Y CB -0.881 37.627 38.460 0.080 0.000 0.972 7 Y HN 0.187 nan 8.280 nan 0.000 0.504 8 A N 0.034 122.864 122.820 0.016 0.000 1.940 8 A HA -0.201 4.119 4.320 0.001 0.000 0.219 8 A C 1.941 179.472 177.584 -0.087 0.000 1.176 8 A CA 1.984 53.967 52.037 -0.090 0.000 0.631 8 A CB -0.824 18.186 19.000 0.017 0.000 0.814 8 A HN 0.569 nan 8.150 nan 0.000 0.446 9 D N -1.041 119.355 120.400 -0.006 0.000 2.117 9 D HA -0.132 4.509 4.640 0.001 0.000 0.197 9 D C 1.587 177.906 176.300 0.031 0.000 0.987 9 D CA 1.175 55.184 54.000 0.015 0.000 0.829 9 D CB -0.486 40.342 40.800 0.047 0.000 0.961 9 D HN 0.444 nan 8.370 nan 0.000 0.460 10 F N 1.764 121.639 119.950 -0.125 0.000 2.102 10 F HA -0.180 4.348 4.527 0.001 0.000 0.298 10 F C 2.060 177.753 175.800 -0.179 0.000 1.105 10 F CA 0.944 58.867 58.000 -0.129 0.000 1.239 10 F CB -0.255 38.679 39.000 -0.108 0.000 0.991 10 F HN -0.157 nan 8.300 nan 0.000 0.474 11 I N 0.792 121.128 120.570 -0.390 0.000 2.286 11 I HA -0.242 3.929 4.170 0.001 0.000 0.248 11 I C 2.701 178.642 176.117 -0.294 0.000 1.115 11 I CA 1.436 62.464 61.300 -0.454 0.000 1.392 11 I CB -2.266 35.476 38.000 -0.431 0.000 1.065 11 I HN 0.227 nan 8.210 nan 0.000 0.418 12 A N 0.954 123.658 122.820 -0.193 0.000 2.067 12 A HA -0.161 4.159 4.320 0.001 0.000 0.219 12 A C 2.476 179.992 177.584 -0.113 0.000 1.158 12 A CA 1.746 53.709 52.037 -0.123 0.000 0.661 12 A CB -0.688 18.266 19.000 -0.076 0.000 0.801 12 A HN 0.569 nan 8.150 nan 0.000 0.452 13 S N -1.351 114.270 115.700 -0.130 0.000 2.447 13 S HA 0.218 4.688 4.470 0.001 0.000 0.233 13 S C 1.669 176.203 174.600 -0.111 0.000 1.006 13 S CA 1.367 59.513 58.200 -0.091 0.000 0.957 13 S CB -0.732 62.441 63.200 -0.045 0.000 0.773 13 S HN 1.949 nan 8.310 nan 0.000 0.507 14 G N 1.415 110.112 108.800 -0.172 0.000 2.162 14 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 14 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 14 G C 0.485 175.296 174.900 -0.149 0.000 0.976 14 G CA 0.310 45.321 45.100 -0.147 0.000 0.655 14 G HN 0.580 nan 8.290 nan 0.000 0.533 15 R N 0.366 120.748 120.500 -0.197 0.000 2.935 15 R HA 0.263 4.604 4.340 0.001 0.000 0.354 15 R C 1.821 177.999 176.300 -0.203 0.000 1.206 15 R CA 0.592 56.620 56.100 -0.120 0.000 1.082 15 R CB 0.095 30.392 30.300 -0.005 0.000 1.431 15 R HN 0.434 nan 8.270 nan 0.000 0.582 16 T N -3.737 110.604 114.554 -0.356 0.000 3.065 16 T HA 0.109 4.459 4.350 0.001 0.000 0.252 16 T C 1.160 175.814 174.700 -0.076 0.000 1.099 16 T CA 0.072 61.961 62.100 -0.352 0.000 1.063 16 T CB 0.562 69.136 68.868 -0.490 0.000 0.948 16 T HN 0.213 nan 8.240 nan 0.000 0.506 17 G N 0.930 109.694 108.800 -0.061 0.000 2.543 17 G HA2 0.524 4.485 3.960 0.001 0.000 0.290 17 G HA3 0.524 4.485 3.960 0.001 0.000 0.290 17 G C -0.475 174.435 174.900 0.015 0.000 1.310 17 G CA -1.260 43.831 45.100 -0.015 0.000 1.025 17 G HN 0.378 nan 8.290 nan 0.000 0.502 18 R N -0.398 120.112 120.500 0.016 0.000 2.570 18 R HA 0.195 4.536 4.340 0.001 0.000 0.277 18 R C 0.013 176.326 176.300 0.021 0.000 1.039 18 R CA 0.445 56.559 56.100 0.023 0.000 1.065 18 R CB 0.478 30.788 30.300 0.016 0.000 0.964 18 R HN 0.360 nan 8.270 nan 0.000 0.428 19 R N 1.982 122.499 120.500 0.028 0.000 2.393 19 R HA 0.256 4.596 4.340 0.001 0.000 0.310 19 R C -0.449 175.864 176.300 0.021 0.000 0.968 19 R CA -0.799 55.317 56.100 0.028 0.000 0.867 19 R CB 1.164 31.488 30.300 0.040 0.000 1.124 19 R HN 0.510 nan 8.270 nan 0.000 0.450 20 N N 0.980 119.691 118.700 0.018 0.000 2.508 20 N HA 0.275 5.016 4.740 0.001 0.000 0.285 20 N C -0.281 175.240 175.510 0.019 0.000 1.144 20 N CA -0.287 52.772 53.050 0.014 0.000 0.978 20 N CB 1.493 39.987 38.487 0.013 0.000 1.180 20 N HN 0.627 nan 8.380 nan 0.000 0.484 21 A N 0.792 123.619 122.820 0.012 0.000 2.386 21 A HA 0.448 4.768 4.320 0.001 0.000 0.246 21 A C 0.281 177.885 177.584 0.034 0.000 1.089 21 A CA 0.007 52.054 52.037 0.016 0.000 0.790 21 A CB -0.183 18.817 19.000 -0.001 0.000 1.042 21 A HN 0.658 nan 8.150 nan 0.000 0.497 22 I N -2.399 118.206 120.570 0.058 0.000 3.108 22 I HA 0.870 5.041 4.170 0.001 0.000 0.312 22 I C -0.212 176.024 176.117 0.198 0.000 1.095 22 I CA -0.695 60.677 61.300 0.120 0.000 1.000 22 I CB 2.064 40.114 38.000 0.083 0.000 1.229 22 I HN 0.939 nan 8.210 nan 0.000 0.454 23 H N -0.448 118.624 119.070 0.004 0.000 2.887 23 H HA 0.501 5.057 4.556 0.000 0.000 0.290 23 H C -1.880 173.449 175.328 0.003 0.000 1.429 23 H CA -0.696 55.354 56.048 0.003 0.000 1.137 23 H CB 0.303 30.066 29.762 0.003 0.000 1.824 23 H HN 0.791 nan 8.280 nan 0.000 0.520 24 D N 0.000 120.234 120.400 -0.276 0.000 0.000 24 D HA 0.000 4.640 4.640 0.001 0.000 0.000 24 D CA 0.000 53.783 54.000 -0.362 0.000 0.000 24 D CB 0.000 40.716 40.800 -0.140 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000