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 2cpk_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 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.757 174.700 0.094 0.000 1.109 5 T CA 0.000 62.151 62.100 0.086 0.000 1.349 5 T CB 0.000 68.947 68.868 0.132 0.000 0.612 6 T N 0.128 114.746 114.554 0.107 0.000 2.904 6 T HA -0.022 4.330 4.350 0.003 0.000 0.267 6 T C 1.420 176.212 174.700 0.154 0.000 1.059 6 T CA 1.610 63.772 62.100 0.103 0.000 1.137 6 T CB -0.587 68.327 68.868 0.077 0.000 0.879 6 T HN 0.629 nan 8.240 nan 0.000 0.467 7 Y N 2.552 122.894 120.300 0.069 0.000 2.181 7 Y HA 0.000 4.551 4.550 0.001 0.000 0.288 7 Y C 2.495 178.472 175.900 0.128 0.000 1.146 7 Y CA 0.741 58.905 58.100 0.106 0.000 1.164 7 Y CB -0.827 37.673 38.460 0.068 0.000 0.982 7 Y HN 0.171 nan 8.280 nan 0.000 0.515 8 A N 0.412 123.199 122.820 -0.055 0.000 1.883 8 A HA -0.210 4.111 4.320 0.003 0.000 0.217 8 A C 1.984 179.500 177.584 -0.112 0.000 1.186 8 A CA 2.082 54.030 52.037 -0.148 0.000 0.624 8 A CB -0.905 18.084 19.000 -0.018 0.000 0.822 8 A HN 0.570 nan 8.150 nan 0.000 0.444 9 D N -1.171 119.220 120.400 -0.015 0.000 2.117 9 D HA -0.125 4.516 4.640 0.003 0.000 0.197 9 D C 1.622 177.940 176.300 0.030 0.000 0.987 9 D CA 1.171 55.176 54.000 0.008 0.000 0.829 9 D CB -0.460 40.367 40.800 0.045 0.000 0.961 9 D HN 0.438 nan 8.370 nan 0.000 0.460 10 F N 1.714 121.606 119.950 -0.096 0.000 2.095 10 F HA -0.171 4.357 4.527 0.002 0.000 0.298 10 F C 2.062 177.786 175.800 -0.127 0.000 1.104 10 F CA 0.912 58.860 58.000 -0.087 0.000 1.232 10 F CB -0.212 38.752 39.000 -0.060 0.000 0.987 10 F HN -0.144 nan 8.300 nan 0.000 0.475 11 I N 0.343 120.720 120.570 -0.322 0.000 2.614 11 I HA -0.147 4.024 4.170 0.003 0.000 0.258 11 I C 2.314 178.241 176.117 -0.317 0.000 1.189 11 I CA 1.356 62.404 61.300 -0.420 0.000 1.462 11 I CB -1.861 35.881 38.000 -0.430 0.000 1.092 11 I HN 0.251 nan 8.210 nan 0.000 0.442 12 A N 0.137 122.816 122.820 -0.236 0.000 2.275 12 A HA 0.086 4.408 4.320 0.003 0.000 0.212 12 A C 1.231 178.716 177.584 -0.165 0.000 1.201 12 A CA 0.165 52.102 52.037 -0.166 0.000 0.843 12 A CB -0.286 18.647 19.000 -0.111 0.000 0.873 12 A HN 0.425 nan 8.150 nan 0.000 0.492 13 S N -0.932 114.630 115.700 -0.231 0.000 2.586 13 S HA 0.460 4.931 4.470 0.003 0.000 0.274 13 S C 1.066 175.533 174.600 -0.222 0.000 1.281 13 S CA 0.095 58.186 58.200 -0.183 0.000 1.035 13 S CB 1.442 64.551 63.200 -0.150 0.000 0.962 13 S HN 0.503 nan 8.310 nan 0.000 0.512 14 G N 1.357 110.076 108.800 -0.135 0.000 2.882 14 G HA2 0.017 3.978 3.960 0.003 0.000 0.206 14 G HA3 0.017 3.978 3.960 0.003 0.000 0.206 14 G C 0.826 175.660 174.900 -0.109 0.000 1.155 14 G CA -0.308 44.724 45.100 -0.114 0.000 0.800 14 G HN 0.748 nan 8.290 nan 0.000 0.524 15 R N 0.420 120.843 120.500 -0.129 0.000 2.831 15 R HA 0.098 4.439 4.340 0.003 0.000 0.337 15 R C 1.620 177.859 176.300 -0.102 0.000 1.200 15 R CA 0.475 56.541 56.100 -0.056 0.000 1.088 15 R CB 0.155 30.483 30.300 0.046 0.000 1.397 15 R HN 0.347 nan 8.270 nan 0.000 0.581 16 T N -3.428 110.971 114.554 -0.258 0.000 3.067 16 T HA 0.059 4.410 4.350 0.003 0.000 0.261 16 T C 1.262 175.935 174.700 -0.044 0.000 1.110 16 T CA 0.311 62.246 62.100 -0.275 0.000 1.113 16 T CB 0.372 68.984 68.868 -0.427 0.000 0.917 16 T HN 0.222 nan 8.240 nan 0.000 0.499 17 G N 0.973 109.753 108.800 -0.034 0.000 2.494 17 G HA2 0.445 4.407 3.960 0.003 0.000 0.270 17 G HA3 0.445 4.407 3.960 0.003 0.000 0.270 17 G C -0.460 174.458 174.900 0.030 0.000 1.423 17 G CA -1.234 43.866 45.100 0.000 0.000 1.055 17 G HN 0.384 nan 8.290 nan 0.000 0.536 18 R N 0.337 120.851 120.500 0.024 0.000 2.351 18 R HA 0.143 4.485 4.340 0.003 0.000 0.318 18 R C 0.058 176.374 176.300 0.026 0.000 1.055 18 R CA 0.111 56.228 56.100 0.029 0.000 0.968 18 R CB 0.510 30.823 30.300 0.022 0.000 0.974 18 R HN 0.345 nan 8.270 nan 0.000 0.439 19 R N 2.629 123.149 120.500 0.034 0.000 2.347 19 R HA 0.076 4.418 4.340 0.003 0.000 0.304 19 R C -0.046 176.266 176.300 0.020 0.000 1.072 19 R CA -0.075 56.043 56.100 0.029 0.000 0.980 19 R CB 0.568 30.893 30.300 0.041 0.000 0.986 19 R HN 0.598 nan 8.270 nan 0.000 0.448 20 N N 0.259 118.967 118.700 0.014 0.000 2.476 20 N HA 0.339 5.080 4.740 0.003 0.000 0.275 20 N C -0.621 174.892 175.510 0.006 0.000 1.190 20 N CA -0.594 52.464 53.050 0.014 0.000 0.977 20 N CB 1.160 39.657 38.487 0.016 0.000 1.200 20 N HN 0.555 nan 8.380 nan 0.000 0.515 21 A N 0.876 123.703 122.820 0.012 0.000 2.340 21 A HA 0.444 4.765 4.320 0.003 0.000 0.268 21 A C -0.210 177.358 177.584 -0.026 0.000 1.100 21 A CA -0.432 51.607 52.037 0.003 0.000 0.803 21 A CB -0.204 18.810 19.000 0.024 0.000 1.043 21 A HN 0.666 nan 8.150 nan 0.000 0.488 22 I N 0.515 121.045 120.570 -0.066 0.000 2.307 22 I HA 0.348 4.520 4.170 0.003 0.000 0.289 22 I C 1.037 177.072 176.117 -0.137 0.000 1.021 22 I CA -0.482 60.711 61.300 -0.179 0.000 1.224 22 I CB 0.761 38.674 38.000 -0.146 0.000 1.376 22 I HN 0.782 nan 8.210 nan 0.000 0.470 23 H N 3.057 122.130 119.070 0.005 0.000 2.436 23 H HA 0.261 4.818 4.556 0.002 0.000 0.294 23 H C -0.465 174.865 175.328 0.004 0.000 1.048 23 H CA 0.237 56.288 56.048 0.004 0.000 1.353 23 H CB 0.253 30.017 29.762 0.004 0.000 1.414 23 H HN 0.639 nan 8.280 nan 0.000 0.536 24 D N 0.000 120.398 120.400 -0.003 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.016 54.000 0.026 0.000 0.000 24 D CB 0.000 40.917 40.800 0.194 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000