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 1qh2_1_B DATA FIRST_RESID 1 DATA SEQUENCE RICTNcCAGK KGCKYFSDDG TFIcEGES 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 1 R HA 0.000 4.350 4.340 0.016 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.105 56.100 0.008 0.000 0.921 1 R CB 0.000 30.306 30.300 0.009 0.000 0.687 2 I N 2.985 123.549 120.570 -0.009 0.000 2.330 2 I HA 0.338 4.490 4.170 -0.031 0.000 0.289 2 I C -1.055 175.048 176.117 -0.024 0.000 1.001 2 I CA -0.419 60.869 61.300 -0.021 0.000 1.193 2 I CB 0.176 38.165 38.000 -0.018 0.000 1.345 2 I HN -0.026 8.181 8.210 -0.006 0.000 0.461 3 C N 5.256 124.535 119.300 -0.034 0.000 4.210 3 C HA 0.219 4.662 4.460 -0.027 0.000 0.334 3 C C -0.975 173.989 174.990 -0.044 0.000 2.231 3 C CA 0.225 59.224 59.018 -0.032 0.000 1.540 3 C CB 0.535 28.262 27.740 -0.022 0.000 2.780 3 C HN 0.820 9.022 8.230 -0.046 0.000 0.536 4 T N 2.529 117.045 114.554 -0.064 0.000 0.609 4 T HA -0.311 3.975 4.350 -0.108 0.000 0.766 4 T C -1.518 173.130 174.700 -0.087 0.000 0.991 4 T CA 0.994 63.044 62.100 -0.083 0.000 4.041 4 T CB -0.615 68.216 68.868 -0.063 0.000 2.283 4 T HN -0.034 8.165 8.240 -0.069 0.000 0.395 5 N N 2.227 120.848 118.700 -0.131 0.000 4.290 5 N HA -0.222 4.650 4.740 -0.142 -0.218 0.337 5 N C 0.975 176.374 175.510 -0.185 0.000 2.207 5 N CA 0.326 53.297 53.050 -0.132 0.000 2.757 5 N CB 0.381 38.828 38.487 -0.067 0.000 0.361 5 N HN -0.247 8.032 8.380 -0.169 0.000 0.560 6 c N 3.117 121.589 118.600 -0.213 0.000 2.484 6 c HA -0.087 4.027 4.570 -0.750 0.006 0.305 6 c C 0.176 174.349 174.090 0.138 0.000 1.506 6 c CA 2.316 58.535 56.329 -0.182 0.000 1.627 6 c CB -2.865 39.653 42.510 0.014 0.000 1.530 6 c HN 0.287 8.227 8.230 -0.173 0.186 0.609 7 C N -0.304 119.032 119.300 0.060 0.000 2.468 7 C HA -0.136 4.393 4.460 0.116 0.000 0.277 7 C C 0.366 175.449 174.990 0.156 0.000 1.400 7 C CA 0.752 59.828 59.018 0.098 0.000 1.770 7 C CB -0.531 27.235 27.740 0.044 0.000 1.905 7 C HN -0.217 7.873 8.230 -0.014 0.132 0.519 8 A N -2.523 120.376 122.820 0.132 0.000 2.519 8 A HA 0.295 4.812 4.320 0.328 0.000 0.236 8 A C -1.586 175.955 177.584 -0.071 0.000 0.875 8 A CA 0.020 52.154 52.037 0.163 0.000 1.172 8 A CB 1.227 20.272 19.000 0.074 0.000 1.211 8 A HN -0.214 7.803 8.150 0.020 0.145 0.454 9 G N -1.438 106.993 108.800 -0.616 0.000 4.103 9 G HA2 0.023 3.330 3.960 -1.089 0.000 0.123 9 G HA3 0.023 3.681 3.960 -0.542 -0.022 0.123 9 G C -2.280 171.858 174.900 -1.270 0.000 1.189 9 G CA 0.823 45.267 45.100 -1.094 0.000 1.111 9 G HN -0.485 7.500 8.290 -0.405 0.061 0.399 10 K N 2.932 122.972 120.400 -0.599 0.000 2.579 10 K HA 0.120 4.245 4.320 -0.325 0.000 0.250 10 K C -0.981 175.531 176.600 -0.147 0.000 0.952 10 K CA -0.696 55.401 56.287 -0.318 0.000 0.857 10 K CB 1.099 33.466 32.500 -0.221 0.000 1.123 10 K HN -0.130 7.749 8.250 -0.442 0.106 0.433 11 K N 5.812 126.176 120.400 -0.060 0.000 3.548 11 K HA -0.248 4.115 4.320 0.028 -0.026 0.316 11 K C -1.635 174.992 176.600 0.044 0.000 1.177 11 K CA 0.911 57.201 56.287 0.005 0.000 0.894 11 K CB -2.781 29.711 32.500 -0.013 0.000 1.392 11 K HN 0.841 9.062 8.250 -0.049 0.000 0.451 12 G N -3.788 105.077 108.800 0.108 0.000 3.914 12 G HA2 -0.097 3.914 3.960 0.085 0.000 0.187 12 G HA3 -0.097 3.929 3.960 0.110 0.000 0.187 12 G C -1.237 173.760 174.900 0.162 0.000 0.927 12 G CA 0.836 46.010 45.100 0.122 0.000 0.893 12 G HN -0.138 8.243 8.290 0.143 -0.005 0.354 13 C N 0.223 119.696 119.300 0.289 0.000 2.848 13 C HA 0.332 4.817 4.460 0.043 0.000 0.317 13 C C -1.273 173.656 174.990 -0.102 0.000 1.260 13 C CA -1.029 58.041 59.018 0.087 0.000 1.656 13 C CB 3.548 31.314 27.740 0.043 0.000 2.174 13 C HN 0.099 8.642 8.230 0.522 0.000 0.479 14 K N -0.574 119.708 120.400 -0.196 0.000 2.180 14 K HA 0.127 4.725 4.320 0.090 -0.225 0.251 14 K C -0.498 175.692 176.600 -0.684 0.000 1.014 14 K CA -0.292 55.936 56.287 -0.098 0.000 0.913 14 K CB 0.562 33.192 32.500 0.217 0.000 1.008 14 K HN 0.137 8.312 8.250 -0.126 0.000 0.490 15 Y N -2.126 117.847 120.300 -0.545 0.000 2.442 15 Y HA 0.066 4.573 4.550 -0.072 0.000 0.330 15 Y C -1.619 173.469 175.900 -1.353 0.000 1.100 15 Y CA -0.601 57.109 58.100 -0.649 0.000 1.034 15 Y CB 4.394 42.562 38.460 -0.486 0.000 1.285 15 Y HN -0.059 7.748 8.280 -0.787 0.000 0.440 16 F N 1.143 121.017 119.950 -0.128 0.000 2.538 16 F HA 0.186 4.766 4.527 -0.080 -0.101 0.325 16 F C -0.611 175.180 175.800 -0.014 0.000 1.066 16 F CA -0.846 57.123 58.000 -0.051 0.000 0.946 16 F CB 3.483 42.503 39.000 0.035 0.000 1.199 16 F HN 0.157 8.673 8.300 0.360 0.000 0.473 17 S N 0.566 116.345 115.700 0.131 0.000 2.526 17 S HA 0.237 4.751 4.470 0.074 0.000 0.293 17 S C -0.870 173.779 174.600 0.082 0.000 1.092 17 S CA -1.679 56.566 58.200 0.074 0.000 0.980 17 S CB 2.721 65.930 63.200 0.016 0.000 1.048 17 S HN -0.287 7.994 8.310 0.152 0.120 0.483 18 D N 3.909 124.345 120.400 0.060 0.000 4.553 18 D HA -0.411 4.252 4.640 0.039 0.000 0.265 18 D C -0.089 176.242 176.300 0.051 0.000 0.755 18 D CA 3.212 57.240 54.000 0.047 0.000 1.832 18 D CB -0.409 40.411 40.800 0.035 0.000 1.065 18 D HN 0.714 9.116 8.370 0.052 0.000 0.415 19 D N -1.957 118.480 120.400 0.060 0.000 2.414 19 D HA -0.047 4.618 4.640 0.042 0.000 0.237 19 D C 1.029 177.379 176.300 0.082 0.000 0.975 19 D CA 0.479 54.514 54.000 0.058 0.000 0.917 19 D CB 1.786 42.617 40.800 0.052 0.000 1.061 19 D HN 0.051 8.412 8.370 0.063 0.047 0.480 20 G N -0.658 108.220 108.800 0.130 0.000 4.681 20 G HA2 -0.053 4.075 3.960 0.281 0.000 0.220 20 G HA3 -0.053 4.018 3.960 0.185 0.000 0.220 20 G C -0.940 174.134 174.900 0.291 0.000 0.713 20 G CA 0.394 45.631 45.100 0.227 0.000 1.021 20 G HN -0.139 8.221 8.290 0.118 0.000 0.751 21 T N 2.624 117.287 114.554 0.180 0.000 2.751 21 T HA -0.163 4.287 4.350 0.165 0.000 0.279 21 T C -0.260 174.511 174.700 0.119 0.000 0.941 21 T CA 0.828 63.015 62.100 0.146 0.000 1.192 21 T CB -0.549 68.369 68.868 0.083 0.000 0.883 21 T HN -0.502 8.025 8.240 0.137 -0.205 0.534 22 F N 8.735 128.687 119.950 0.003 0.000 2.628 22 F HA -0.391 4.107 4.527 -0.342 -0.176 0.362 22 F C -0.534 175.198 175.800 -0.112 0.000 1.148 22 F CA 2.229 60.127 58.000 -0.172 0.000 1.352 22 F CB 0.893 39.769 39.000 -0.206 0.000 1.081 22 F HN 0.019 8.505 8.300 0.309 0.000 0.605 23 I N 1.038 121.026 120.570 -0.971 0.000 4.676 23 I HA 0.143 4.225 4.170 -0.146 0.000 0.306 23 I C -1.589 174.250 176.117 -0.462 0.000 1.178 23 I CA 0.206 61.236 61.300 -0.451 0.000 1.335 23 I CB 2.339 40.154 38.000 -0.309 0.000 1.541 23 I HN 0.435 7.227 8.210 -2.208 0.094 0.469 24 c N 2.360 120.465 118.600 -0.825 0.000 2.642 24 c HA 0.304 4.926 4.570 0.087 0.000 0.344 24 c C -0.544 173.617 174.090 0.118 0.000 1.110 24 c CA -0.880 55.363 56.329 -0.144 0.000 1.298 24 c CB 1.876 44.363 42.510 -0.039 0.000 1.827 24 c HN -0.553 6.868 8.230 -1.348 0.000 0.467 25 E N 6.487 126.940 120.200 0.422 0.000 2.424 25 E HA -0.110 4.534 4.350 0.490 0.000 0.237 25 E C -0.082 176.638 176.600 0.200 0.000 1.381 25 E CA -1.159 55.470 56.400 0.382 0.000 1.587 25 E CB -2.184 27.648 29.700 0.220 0.000 1.398 25 E HN 0.599 9.184 8.360 0.375 0.000 0.439 26 G N 1.389 110.317 108.800 0.213 0.000 2.372 26 G HA2 -0.362 3.854 3.960 0.257 0.000 0.290 26 G HA3 -0.362 3.700 3.960 0.151 -0.012 0.290 26 G C -0.955 174.015 174.900 0.117 0.000 0.965 26 G CA 0.560 45.770 45.100 0.183 0.000 1.263 26 G HN -0.161 8.182 8.290 0.277 0.113 0.498 27 E N -6.960 113.301 120.200 0.100 0.000 1.442 27 E HA -0.187 4.138 4.350 0.048 0.054 0.199 27 E C -1.359 175.271 176.600 0.051 0.000 0.721 27 E CA 0.056 56.493 56.400 0.062 0.000 0.973 27 E CB -0.350 29.382 29.700 0.054 0.000 4.295 27 E HN -0.317 8.096 8.360 0.114 0.015 0.545 28 S N 0.000 115.738 115.700 0.064 0.000 2.498 28 S HA 0.000 4.494 4.470 0.040 0.000 0.327 28 S CA 0.000 58.230 58.200 0.050 0.000 1.107 28 S CB 0.000 63.260 63.200 0.100 0.000 0.593 28 S HN 0.000 8.363 8.310 0.089 0.000 0.517