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 1xf7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPFQCKTCQR KFSRSDHLKT HTRTHTGEK 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 K HA 0.000 4.222 4.320 -0.164 0.000 0.191 1 K C 0.000 176.502 176.600 -0.163 0.000 0.988 1 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 1 K CB 0.000 32.536 32.500 0.060 0.000 1.064 2 P HA 0.374 5.013 4.420 0.078 -0.172 0.279 2 P C -0.950 176.135 177.300 -0.358 0.000 1.239 2 P CA -0.713 62.318 63.100 -0.115 0.000 0.789 2 P CB 0.833 32.490 31.700 -0.073 0.000 0.933 3 F N 2.040 122.046 119.950 0.093 0.000 2.579 3 F HA 0.265 4.851 4.527 0.098 0.000 0.324 3 F C -1.074 174.814 175.800 0.146 0.000 1.058 3 F CA -1.141 56.941 58.000 0.136 0.000 0.944 3 F CB 4.516 43.639 39.000 0.205 0.000 1.245 3 F HN 0.161 8.657 8.300 0.327 0.000 0.477 4 Q N 1.305 121.304 119.800 0.331 0.000 2.397 4 Q HA 0.478 5.083 4.340 0.184 -0.155 0.275 4 Q C -1.389 174.784 176.000 0.289 0.000 1.090 4 Q CA -1.365 54.574 55.803 0.227 0.000 0.809 4 Q CB 3.496 32.301 28.738 0.111 0.000 1.362 4 Q HN 0.296 8.776 8.270 0.350 0.000 0.431 5 C N 6.796 126.273 119.300 0.296 0.000 2.369 5 C HA 0.185 4.835 4.460 0.317 0.000 0.358 5 C C -0.519 174.586 174.990 0.190 0.000 1.274 5 C CA -0.595 58.615 59.018 0.321 0.000 1.935 5 C CB 0.650 28.677 27.740 0.478 0.000 2.431 5 C HN 0.574 8.948 8.230 0.239 0.000 0.545 6 K N 7.090 127.579 120.400 0.149 0.000 2.675 6 K HA 0.166 4.528 4.320 0.071 0.000 0.213 6 K C -0.973 175.650 176.600 0.038 0.000 1.074 6 K CA 0.712 57.047 56.287 0.081 0.000 1.172 6 K CB -0.504 32.040 32.500 0.073 0.000 0.927 6 K HN 0.670 9.020 8.250 0.168 0.000 0.471 7 T N -2.284 112.284 114.554 0.022 0.000 3.115 7 T HA 0.177 4.457 4.350 -0.116 0.000 0.256 7 T C -0.322 174.260 174.700 -0.196 0.000 0.970 7 T CA 1.158 63.172 62.100 -0.144 0.000 1.010 7 T CB 1.192 69.888 68.868 -0.287 0.000 1.151 7 T HN -0.105 8.076 8.240 0.092 0.114 0.479 8 C N -1.054 118.214 119.300 -0.054 0.000 2.683 8 C HA 0.366 4.805 4.460 -0.035 0.000 0.491 8 C C -1.412 173.615 174.990 0.061 0.000 1.342 8 C CA -0.185 58.844 59.018 0.019 0.000 2.476 8 C CB 2.287 30.133 27.740 0.177 0.000 3.150 8 C HN -0.353 7.927 8.230 0.083 0.000 0.551 9 Q N -1.916 117.942 119.800 0.097 0.000 2.142 9 Q HA -0.250 4.304 4.340 0.073 -0.170 0.271 9 Q C -1.449 174.566 176.000 0.025 0.000 1.103 9 Q CA 0.539 56.379 55.803 0.060 0.000 0.549 9 Q CB -2.460 26.295 28.738 0.028 0.000 0.930 9 Q HN -0.098 8.266 8.270 0.157 0.000 0.343 10 R N -0.448 120.067 120.500 0.024 0.000 2.803 10 R HA 0.379 4.613 4.340 -0.177 0.000 0.276 10 R C -2.082 174.010 176.300 -0.347 0.000 0.978 10 R CA -1.168 54.825 56.100 -0.178 0.000 0.939 10 R CB 3.728 33.916 30.300 -0.187 0.000 1.179 10 R HN 0.125 8.468 8.270 0.121 0.000 0.472 11 K N 0.988 121.017 120.400 -0.619 0.000 2.238 11 K HA 0.824 5.154 4.320 -0.217 -0.141 0.239 11 K C -1.305 174.577 176.600 -1.197 0.000 0.987 11 K CA -1.379 54.578 56.287 -0.549 0.000 0.857 11 K CB 2.694 35.055 32.500 -0.232 0.000 1.154 11 K HN 0.119 8.025 8.250 -0.574 0.000 0.439 12 F N -2.848 117.170 119.950 0.114 0.000 2.726 12 F HA 0.411 4.999 4.527 0.101 0.000 0.324 12 F C 0.314 176.281 175.800 0.277 0.000 1.140 12 F CA -1.872 56.225 58.000 0.162 0.000 0.964 12 F CB 4.467 43.553 39.000 0.143 0.000 1.399 12 F HN 0.344 8.626 8.300 0.140 0.102 0.491 13 S N 0.285 116.285 115.700 0.500 0.000 2.514 13 S HA 0.159 4.836 4.470 0.346 0.000 0.223 13 S C 0.198 175.053 174.600 0.425 0.000 1.046 13 S CA 0.405 58.843 58.200 0.398 0.000 0.914 13 S CB 1.246 64.619 63.200 0.288 0.000 0.807 13 S HN 0.484 9.155 8.310 0.601 0.000 0.497 14 R N 0.007 120.597 120.500 0.150 0.000 2.892 14 R HA 0.349 4.692 4.340 0.006 0.000 0.265 14 R C 0.243 175.847 176.300 -1.159 0.000 1.025 14 R CA -1.726 54.173 56.100 -0.336 0.000 0.982 14 R CB 3.390 33.298 30.300 -0.653 0.000 1.185 14 R HN -0.783 7.647 8.270 0.267 0.000 0.484 15 S N 1.148 116.044 115.700 -1.340 0.000 2.414 15 S HA -0.220 3.109 4.470 -1.902 0.000 0.227 15 S C 0.940 175.205 174.600 -0.558 0.000 1.022 15 S CA 3.227 60.669 58.200 -1.263 0.000 0.958 15 S CB -0.067 62.788 63.200 -0.575 0.000 0.797 15 S HN 0.392 8.254 8.310 -0.747 0.000 0.493 16 D N 0.219 120.380 120.400 -0.399 0.000 2.183 16 D HA -0.192 4.339 4.640 -0.182 0.000 0.203 16 D C 1.987 178.198 176.300 -0.148 0.000 0.969 16 D CA 2.830 56.699 54.000 -0.218 0.000 0.842 16 D CB -1.022 39.679 40.800 -0.165 0.000 0.957 16 D HN 0.547 8.642 8.370 -0.429 0.017 0.484 17 H N 0.130 119.036 119.070 -0.273 0.000 2.261 17 H HA -0.258 4.184 4.556 -0.190 0.000 0.301 17 H C 2.180 177.192 175.328 -0.526 0.000 1.067 17 H CA 2.107 58.000 56.048 -0.258 0.000 1.297 17 H CB 0.085 29.801 29.762 -0.077 0.000 1.377 17 H HN -0.438 7.541 8.280 -0.310 0.114 0.492 18 L N -0.999 119.947 121.223 -0.463 0.000 1.991 18 L HA -0.478 2.993 4.340 -1.447 0.000 0.221 18 L C 0.988 177.623 176.870 -0.393 0.000 1.079 18 L CA 3.600 58.064 54.840 -0.627 0.000 0.778 18 L CB -0.314 41.619 42.059 -0.209 0.000 0.893 18 L HN -0.156 7.886 8.230 -0.314 0.000 0.437 19 K N -2.579 117.669 120.400 -0.254 0.000 1.987 19 K HA -0.490 3.765 4.320 -0.108 0.000 0.216 19 K C 2.014 178.516 176.600 -0.163 0.000 1.051 19 K CA 3.793 59.987 56.287 -0.156 0.000 0.942 19 K CB -0.258 32.162 32.500 -0.133 0.000 0.722 19 K HN -0.182 7.901 8.250 -0.278 0.000 0.444 20 T N -0.852 113.605 114.554 -0.162 0.000 2.680 20 T HA -0.454 3.827 4.350 -0.115 0.000 0.268 20 T C 1.411 176.004 174.700 -0.179 0.000 1.033 20 T CA 4.529 66.545 62.100 -0.139 0.000 1.152 20 T CB -0.198 68.607 68.868 -0.104 0.000 0.859 20 T HN -0.330 7.816 8.240 -0.156 0.000 0.452 21 H N 0.165 119.031 119.070 -0.339 0.000 2.276 21 H HA -0.188 4.223 4.556 -0.241 0.000 0.301 21 H C 2.213 177.383 175.328 -0.263 0.000 1.073 21 H CA 3.258 59.102 56.048 -0.340 0.000 1.311 21 H CB 0.561 29.918 29.762 -0.675 0.000 1.379 21 H HN -0.453 7.644 8.280 -0.282 0.013 0.494 22 T N 3.100 117.457 114.554 -0.329 0.000 2.737 22 T HA -0.409 3.888 4.350 -0.089 0.000 0.269 22 T C 1.552 176.137 174.700 -0.192 0.000 1.040 22 T CA 4.413 66.429 62.100 -0.140 0.000 1.142 22 T CB -0.167 68.753 68.868 0.086 0.000 0.861 22 T HN 0.104 8.267 8.240 -0.127 0.000 0.456 23 R N -1.730 118.659 120.500 -0.185 0.000 2.386 23 R HA -0.048 4.246 4.340 -0.076 0.000 0.216 23 R C -0.023 176.168 176.300 -0.181 0.000 1.119 23 R CA 0.956 56.975 56.100 -0.134 0.000 1.158 23 R CB -1.637 28.604 30.300 -0.099 0.000 1.057 23 R HN -0.322 7.827 8.270 -0.181 0.012 0.489 24 T N -1.689 112.669 114.554 -0.326 0.000 3.044 24 T HA 0.019 4.254 4.350 -0.192 0.000 0.260 24 T C 0.413 174.944 174.700 -0.283 0.000 1.019 24 T CA 0.268 62.180 62.100 -0.314 0.000 0.921 24 T CB 0.316 68.939 68.868 -0.409 0.000 1.053 24 T HN -0.424 7.385 8.240 -0.481 0.142 0.533 25 H N 0.139 119.133 119.070 -0.126 0.000 2.388 25 H HA 0.126 4.646 4.556 -0.059 0.000 0.304 25 H C 0.987 176.287 175.328 -0.046 0.000 1.049 25 H CA 2.173 58.177 56.048 -0.073 0.000 1.371 25 H CB 1.164 30.890 29.762 -0.060 0.000 1.436 25 H HN -0.130 7.954 8.280 -0.226 0.061 0.544 26 T N -2.324 112.275 114.554 0.075 0.000 3.019 26 T HA 0.135 4.503 4.350 0.031 0.000 0.247 26 T C 0.021 174.720 174.700 -0.001 0.000 0.992 26 T CA 0.990 63.109 62.100 0.032 0.000 1.036 26 T CB 1.469 70.357 68.868 0.032 0.000 1.063 26 T HN -0.512 7.769 8.240 0.068 0.000 0.476 27 G N 1.955 110.743 108.800 -0.020 0.000 2.473 27 G HA2 -0.356 3.598 3.960 -0.045 0.000 0.307 27 G HA3 -0.356 3.623 3.960 -0.049 -0.049 0.307 27 G C -0.166 174.719 174.900 -0.024 0.000 0.937 27 G CA 0.703 45.781 45.100 -0.037 0.000 0.947 27 G HN 0.084 8.363 8.290 -0.019 0.000 0.513 28 E N -2.293 117.899 120.200 -0.014 0.000 2.332 28 E HA -0.308 4.038 4.350 -0.007 0.000 0.243 28 E C 0.550 177.142 176.600 -0.013 0.000 1.088 28 E CA 1.979 58.373 56.400 -0.010 0.000 1.048 28 E CB -0.309 29.387 29.700 -0.007 0.000 0.911 28 E HN 0.453 8.767 8.360 -0.010 0.041 0.487 29 K N 0.000 120.390 120.400 -0.016 0.000 0.000 29 K HA 0.000 4.311 4.320 -0.015 0.000 0.000 29 K CA 0.000 56.277 56.287 -0.017 0.000 0.000 29 K CB 0.000 32.492 32.500 -0.014 0.000 0.000 29 K HN 0.000 8.237 8.250 -0.018 0.003 0.000