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 3e8c_1_K 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 62.146 62.100 0.077 0.000 1.349 5 T CB 0.000 68.927 68.868 0.099 0.000 0.612 6 T N 0.281 114.894 114.554 0.099 0.000 2.904 6 T HA -0.015 4.335 4.350 0.000 0.000 0.267 6 T C 1.324 176.121 174.700 0.161 0.000 1.059 6 T CA 1.573 63.734 62.100 0.101 0.000 1.137 6 T CB -0.543 68.364 68.868 0.064 0.000 0.879 6 T HN 0.618 nan 8.240 nan 0.000 0.467 7 Y N 2.091 122.435 120.300 0.073 0.000 2.163 7 Y HA 0.063 4.613 4.550 -0.000 0.000 0.288 7 Y C 2.544 178.531 175.900 0.145 0.000 1.136 7 Y CA 0.957 59.130 58.100 0.122 0.000 1.147 7 Y CB -0.612 37.896 38.460 0.079 0.000 0.987 7 Y HN 0.166 nan 8.280 nan 0.000 0.509 8 A N -0.009 122.918 122.820 0.179 0.000 1.933 8 A HA -0.181 4.139 4.320 0.000 0.000 0.218 8 A C 1.900 179.487 177.584 0.005 0.000 1.175 8 A CA 1.945 54.020 52.037 0.064 0.000 0.628 8 A CB -0.782 18.282 19.000 0.106 0.000 0.814 8 A HN 0.535 nan 8.150 nan 0.000 0.444 9 D N -1.139 119.290 120.400 0.049 0.000 2.117 9 D HA -0.120 4.520 4.640 0.000 0.000 0.197 9 D C 1.566 177.897 176.300 0.052 0.000 0.987 9 D CA 1.083 55.110 54.000 0.044 0.000 0.829 9 D CB -0.390 40.450 40.800 0.065 0.000 0.961 9 D HN 0.440 nan 8.370 nan 0.000 0.460 10 F N 1.484 121.369 119.950 -0.107 0.000 2.171 10 F HA -0.153 4.374 4.527 0.000 0.000 0.300 10 F C 2.011 177.708 175.800 -0.172 0.000 1.090 10 F CA 0.843 58.762 58.000 -0.135 0.000 1.293 10 F CB -0.137 38.767 39.000 -0.159 0.000 1.013 10 F HN -0.141 nan 8.300 nan 0.000 0.486 11 I N 0.572 120.935 120.570 -0.346 0.000 2.252 11 I HA -0.207 3.963 4.170 0.000 0.000 0.245 11 I C 2.723 178.690 176.117 -0.250 0.000 1.102 11 I CA 1.367 62.435 61.300 -0.386 0.000 1.385 11 I CB -2.123 35.699 38.000 -0.296 0.000 1.064 11 I HN 0.209 nan 8.210 nan 0.000 0.414 12 A N 0.793 123.521 122.820 -0.153 0.000 1.933 12 A HA -0.121 4.199 4.320 0.000 0.000 0.218 12 A C 1.575 179.099 177.584 -0.100 0.000 1.175 12 A CA 1.175 53.154 52.037 -0.096 0.000 0.628 12 A CB -0.781 18.190 19.000 -0.049 0.000 0.814 12 A HN 0.540 nan 8.150 nan 0.000 0.444 13 S N -0.132 115.500 115.700 -0.113 0.000 2.505 13 S HA 0.418 4.888 4.470 0.000 0.000 0.276 13 S C 0.868 175.364 174.600 -0.172 0.000 1.274 13 S CA -0.072 58.066 58.200 -0.103 0.000 1.053 13 S CB 1.208 64.378 63.200 -0.050 0.000 0.919 13 S HN 0.675 nan 8.310 nan 0.000 0.490 14 G N 2.681 111.407 108.800 -0.124 0.000 3.262 14 G HA2 0.064 4.024 3.960 0.000 0.000 0.222 14 G HA3 0.064 4.024 3.960 0.000 0.000 0.222 14 G C 0.690 175.506 174.900 -0.139 0.000 1.269 14 G CA -0.562 44.458 45.100 -0.133 0.000 1.032 14 G HN 0.788 nan 8.290 nan 0.000 0.502 15 R N 0.220 120.613 120.500 -0.178 0.000 2.791 15 R HA 0.096 4.436 4.340 0.000 0.000 0.357 15 R C 1.456 177.630 176.300 -0.209 0.000 1.173 15 R CA 0.410 56.438 56.100 -0.120 0.000 1.060 15 R CB 0.190 30.479 30.300 -0.019 0.000 1.406 15 R HN 0.340 nan 8.270 nan 0.000 0.580 16 T N -3.462 110.868 114.554 -0.373 0.000 3.057 16 T HA 0.091 4.441 4.350 0.000 0.000 0.254 16 T C 1.198 175.823 174.700 -0.125 0.000 1.094 16 T CA 0.111 61.953 62.100 -0.431 0.000 1.088 16 T CB 0.481 68.995 68.868 -0.590 0.000 0.934 16 T HN 0.211 nan 8.240 nan 0.000 0.497 17 G N 0.970 109.716 108.800 -0.091 0.000 2.588 17 G HA2 0.466 4.426 3.960 0.000 0.000 0.281 17 G HA3 0.466 4.426 3.960 0.000 0.000 0.281 17 G C -0.438 174.463 174.900 0.002 0.000 1.236 17 G CA -1.186 43.893 45.100 -0.035 0.000 0.969 17 G HN 0.369 nan 8.290 nan 0.000 0.504 18 R N -0.042 120.463 120.500 0.009 0.000 2.502 18 R HA 0.075 4.415 4.340 0.000 0.000 0.292 18 R C -0.061 176.252 176.300 0.021 0.000 0.998 18 R CA 0.402 56.514 56.100 0.020 0.000 1.056 18 R CB 0.442 30.752 30.300 0.016 0.000 0.939 18 R HN 0.350 nan 8.270 nan 0.000 0.411 19 R N 2.666 123.184 120.500 0.031 0.000 2.229 19 R HA 0.118 4.458 4.340 0.000 0.000 0.328 19 R C -0.326 175.993 176.300 0.032 0.000 1.009 19 R CA -0.396 55.723 56.100 0.031 0.000 0.864 19 R CB 0.858 31.182 30.300 0.041 0.000 1.085 19 R HN 0.604 nan 8.270 nan 0.000 0.453 20 N N 0.864 119.584 118.700 0.034 0.000 2.525 20 N HA 0.225 4.965 4.740 0.000 0.000 0.271 20 N C -0.207 175.334 175.510 0.052 0.000 1.194 20 N CA -0.346 52.730 53.050 0.044 0.000 0.964 20 N CB 0.988 39.509 38.487 0.057 0.000 1.126 20 N HN 0.574 nan 8.380 nan 0.000 0.452 21 A N 1.587 124.442 122.820 0.058 0.000 2.386 21 A HA 0.318 4.638 4.320 0.000 0.000 0.246 21 A C 0.449 178.095 177.584 0.104 0.000 1.089 21 A CA -0.476 51.599 52.037 0.064 0.000 0.790 21 A CB -0.071 18.962 19.000 0.055 0.000 1.042 21 A HN 0.735 nan 8.150 nan 0.000 0.497 22 I N -0.959 119.660 120.570 0.082 0.000 2.664 22 I HA 0.593 4.763 4.170 0.000 0.000 0.308 22 I C 0.360 176.559 176.117 0.137 0.000 0.984 22 I CA -0.747 60.590 61.300 0.062 0.000 1.213 22 I CB 1.165 39.159 38.000 -0.010 0.000 1.379 22 I HN 0.938 nan 8.210 nan 0.000 0.501 23 H N 2.125 121.196 119.070 0.002 0.000 4.914 23 H HA 0.540 5.096 4.556 0.000 0.000 0.268 23 H C -0.945 174.384 175.328 0.002 0.000 1.306 23 H CA -0.535 55.514 56.048 0.002 0.000 0.504 23 H CB -0.185 29.577 29.762 0.001 0.000 1.445 23 H HN 0.539 nan 8.280 nan 0.000 0.482 24 D N 0.000 120.392 120.400 -0.013 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 53.986 54.000 -0.023 0.000 0.000 24 D CB 0.000 40.833 40.800 0.055 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000