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 2f7z_1_I 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 4.350 4.350 0.000 0.000 0.228 5 T C 0.000 174.744 174.700 0.074 0.000 1.109 5 T CA 0.000 62.144 62.100 0.073 0.000 1.349 5 T CB 0.000 68.942 68.868 0.123 0.000 0.612 6 T N 0.970 115.574 114.554 0.084 0.000 2.684 6 T HA -0.136 4.216 4.350 0.003 0.000 0.267 6 T C 1.442 176.218 174.700 0.126 0.000 1.036 6 T CA 2.135 64.284 62.100 0.082 0.000 1.148 6 T CB -0.750 68.156 68.868 0.063 0.000 0.863 6 T HN 0.722 8.962 8.240 0.000 0.000 0.436 7 Y N 2.531 122.870 120.300 0.065 0.000 2.193 7 Y HA -0.143 4.408 4.550 0.002 0.000 0.285 7 Y C 2.437 178.424 175.900 0.146 0.000 1.166 7 Y CA 0.802 58.970 58.100 0.112 0.000 1.181 7 Y CB -0.889 37.615 38.460 0.072 0.000 0.976 7 Y HN 0.195 8.475 8.280 0.000 0.000 0.520 8 A N 0.518 123.213 122.820 -0.208 0.000 1.841 8 A HA -0.184 4.138 4.320 0.003 0.000 0.214 8 A C 2.022 179.503 177.584 -0.171 0.000 1.195 8 A CA 1.827 53.699 52.037 -0.275 0.000 0.611 8 A CB -1.001 17.946 19.000 -0.089 0.000 0.835 8 A HN 0.557 8.707 8.150 0.000 0.000 0.443 9 D N -0.755 119.615 120.400 -0.050 0.000 2.172 9 D HA -0.204 4.438 4.640 0.003 0.000 0.196 9 D C 1.591 177.902 176.300 0.018 0.000 0.999 9 D CA 1.547 55.541 54.000 -0.010 0.000 0.856 9 D CB -0.536 40.282 40.800 0.031 0.000 0.934 9 D HN 0.461 8.831 8.370 0.000 0.000 0.453 10 F N 1.942 121.822 119.950 -0.116 0.000 2.102 10 F HA -0.170 4.358 4.527 0.002 0.000 0.298 10 F C 2.097 177.826 175.800 -0.118 0.000 1.105 10 F CA 0.985 58.931 58.000 -0.089 0.000 1.239 10 F CB -0.177 38.795 39.000 -0.046 0.000 0.991 10 F HN -0.162 8.138 8.300 0.000 0.000 0.474 11 I N 0.614 120.972 120.570 -0.352 0.000 2.493 11 I HA -0.150 4.021 4.170 0.003 0.000 0.254 11 I C 2.561 178.504 176.117 -0.290 0.000 1.160 11 I CA 1.274 62.323 61.300 -0.417 0.000 1.445 11 I CB -2.396 35.396 38.000 -0.347 0.000 1.086 11 I HN 0.243 8.453 8.210 0.000 0.000 0.433 12 A N 0.830 123.526 122.820 -0.207 0.000 2.119 12 A HA -0.013 4.309 4.320 0.003 0.000 0.216 12 A C 1.481 178.987 177.584 -0.129 0.000 1.152 12 A CA 0.586 52.540 52.037 -0.139 0.000 0.708 12 A CB -0.468 18.474 19.000 -0.096 0.000 0.805 12 A HN 0.512 8.662 8.150 0.000 0.000 0.460 13 S N -0.565 115.038 115.700 -0.161 0.000 2.565 13 S HA 0.450 4.921 4.470 0.003 0.000 0.274 13 S C 0.808 175.313 174.600 -0.159 0.000 1.309 13 S CA 0.004 58.128 58.200 -0.126 0.000 1.043 13 S CB 1.402 64.554 63.200 -0.080 0.000 0.939 13 S HN 0.569 8.879 8.310 0.000 0.000 0.504 14 G N 1.794 110.536 108.800 -0.097 0.000 3.414 14 G HA2 0.169 4.130 3.960 0.003 0.000 0.258 14 G HA3 0.169 4.130 3.960 0.003 0.000 0.258 14 G C 0.650 175.505 174.900 -0.074 0.000 1.348 14 G CA -0.607 44.441 45.100 -0.087 0.000 1.319 14 G HN 0.713 9.003 8.290 0.000 0.000 0.555 15 R N -0.043 120.394 120.500 -0.104 0.000 2.629 15 R HA 0.055 4.396 4.340 0.003 0.000 0.408 15 R C 1.181 177.437 176.300 -0.072 0.000 1.057 15 R CA 0.355 56.433 56.100 -0.037 0.000 1.119 15 R CB 0.391 30.721 30.300 0.049 0.000 1.403 15 R HN 0.344 8.614 8.270 0.000 0.000 0.576 16 T N -2.791 111.614 114.554 -0.247 0.000 3.206 16 T HA 0.246 4.598 4.350 0.003 0.000 0.253 16 T C 0.836 175.477 174.700 -0.099 0.000 1.042 16 T CA -0.211 61.693 62.100 -0.326 0.000 0.931 16 T CB 0.816 69.312 68.868 -0.620 0.000 1.029 16 T HN 0.149 8.389 8.240 0.000 0.000 0.564 17 G N 0.577 109.349 108.800 -0.046 0.000 2.887 17 G HA2 0.561 4.522 3.960 0.003 0.000 0.277 17 G HA3 0.561 4.522 3.960 0.003 0.000 0.277 17 G C -0.735 174.177 174.900 0.020 0.000 1.346 17 G CA -1.456 43.636 45.100 -0.013 0.000 1.058 17 G HN 0.321 8.611 8.290 0.000 0.000 0.535 18 R N 0.467 120.979 120.500 0.020 0.000 2.404 18 R HA 0.108 4.450 4.340 0.003 0.000 0.315 18 R C -0.014 176.303 176.300 0.029 0.000 1.032 18 R CA 0.182 56.299 56.100 0.028 0.000 0.992 18 R CB 0.406 30.719 30.300 0.023 0.000 0.959 18 R HN 0.307 8.577 8.270 0.000 0.000 0.428 19 R N 2.669 123.192 120.500 0.038 0.000 2.347 19 R HA 0.070 4.411 4.340 0.003 0.000 0.304 19 R C -0.014 176.305 176.300 0.031 0.000 1.072 19 R CA -0.078 56.044 56.100 0.036 0.000 0.980 19 R CB 0.547 30.874 30.300 0.046 0.000 0.986 19 R HN 0.598 8.868 8.270 0.000 0.000 0.448 20 N N 0.790 119.508 118.700 0.030 0.000 2.513 20 N HA 0.257 4.999 4.740 0.003 0.000 0.274 20 N C -0.506 175.024 175.510 0.033 0.000 1.189 20 N CA -0.521 52.551 53.050 0.036 0.000 0.975 20 N CB 1.149 39.663 38.487 0.044 0.000 1.157 20 N HN 0.528 8.908 8.380 0.000 0.000 0.465 21 A N 1.360 124.207 122.820 0.044 0.000 2.302 21 A HA 0.443 4.765 4.320 0.003 0.000 0.285 21 A C 0.137 177.735 177.584 0.024 0.000 1.105 21 A CA -0.637 51.421 52.037 0.034 0.000 0.816 21 A CB 0.113 19.139 19.000 0.043 0.000 1.067 21 A HN 0.757 8.907 8.150 0.000 0.000 0.489 22 I N 0.639 121.184 120.570 -0.041 0.000 2.353 22 I HA 0.504 4.676 4.170 0.003 0.000 0.293 22 I C 0.575 176.602 176.117 -0.150 0.000 0.992 22 I CA -0.730 60.458 61.300 -0.187 0.000 1.268 22 I CB 0.934 38.830 38.000 -0.174 0.000 1.387 22 I HN 0.891 9.101 8.210 0.000 0.000 0.478 23 H N 3.975 123.048 119.070 0.005 0.000 4.454 23 H HA 0.359 4.916 4.556 0.002 0.000 0.151 23 H C -0.316 175.015 175.328 0.004 0.000 1.426 23 H CA -0.458 55.593 56.048 0.004 0.000 1.393 23 H CB -0.609 29.155 29.762 0.004 0.000 1.523 23 H HN 0.659 8.939 8.280 0.000 0.000 0.420 24 D N 0.000 120.553 120.400 0.255 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.093 54.000 0.155 0.000 0.000 24 D CB 0.000 40.919 40.800 0.198 0.000 0.000 24 D HN 0.000 8.370 8.370 0.000 0.000 0.000