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 2jp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTGPQTTcQ AAMcEAGcKG LGKSMEScQG DTcKcKA 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.133 116.833 115.700 -0.000 0.000 2.357 2 S HA 0.125 4.595 4.470 -0.000 0.000 0.209 2 S C -0.603 173.997 174.600 -0.000 0.000 1.023 2 S CA 0.652 58.852 58.200 -0.000 0.000 0.933 2 S CB 0.742 63.942 63.200 -0.000 0.000 0.897 2 S HN -0.114 8.196 8.310 -0.000 0.000 0.529 3 T N 4.063 118.617 114.554 -0.000 0.000 2.728 3 T HA 0.026 4.559 4.350 -0.000 -0.183 0.296 3 T C -0.152 174.548 174.700 -0.000 0.000 0.940 3 T CA 0.426 62.526 62.100 -0.000 0.000 1.013 3 T CB 0.317 69.185 68.868 -0.000 0.000 0.912 3 T HN -0.510 7.730 8.240 -0.000 0.000 0.484 4 G N 6.881 115.681 108.800 -0.000 0.000 2.504 4 G HA2 0.343 4.303 3.960 -0.000 0.000 0.326 4 G HA3 0.343 4.303 3.960 -0.000 0.000 0.326 4 G C -2.101 172.799 174.900 -0.000 0.000 1.073 4 G CA -2.318 42.782 45.100 -0.000 0.000 1.030 4 G HN 0.551 8.733 8.290 -0.000 0.108 0.448 5 P HA 0.028 4.562 4.420 -0.000 -0.114 0.281 5 P C -1.043 176.257 177.300 -0.000 0.000 1.286 5 P CA -0.695 62.405 63.100 -0.000 0.000 0.772 5 P CB 0.374 32.074 31.700 -0.000 0.000 0.862 6 Q N 5.565 125.365 119.800 -0.000 0.000 2.782 6 Q HA 0.193 4.533 4.340 -0.000 0.000 0.186 6 Q C -0.475 175.525 176.000 -0.000 0.000 1.106 6 Q CA -0.518 55.285 55.803 -0.000 0.000 0.757 6 Q CB 1.471 30.209 28.738 -0.000 0.000 3.979 6 Q HN 0.396 8.545 8.270 -0.000 0.121 0.389 7 T N -0.564 113.990 114.554 -0.000 0.000 3.631 7 T HA 0.266 4.823 4.350 -0.000 -0.207 0.256 7 T C -1.520 173.180 174.700 -0.000 0.000 1.187 7 T CA -0.413 61.687 62.100 -0.000 0.000 1.667 7 T CB 0.601 69.469 68.868 -0.000 0.000 0.804 7 T HN -0.103 8.137 8.240 -0.000 0.000 0.639 8 T N 1.406 115.960 114.554 -0.000 0.000 3.435 8 T HA 0.128 4.478 4.350 -0.000 0.000 0.344 8 T C -1.153 173.547 174.700 -0.000 0.000 1.211 8 T CA -1.156 60.944 62.100 -0.000 0.000 1.104 8 T CB 1.777 70.645 68.868 -0.000 0.000 1.196 8 T HN -0.763 7.477 8.240 -0.000 0.000 0.471 9 c N 5.043 123.643 118.600 -0.000 0.000 2.675 9 c HA -0.120 4.534 4.570 -0.000 -0.084 0.285 9 c C 0.028 174.118 174.090 -0.000 0.000 1.282 9 c CA 1.448 57.777 56.329 -0.000 0.000 1.708 9 c CB 0.337 42.847 42.510 -0.000 0.000 2.134 9 c HN 0.967 9.197 8.230 -0.000 0.000 0.494 10 Q N -0.379 119.421 119.800 -0.000 0.000 3.184 10 Q HA -0.067 4.273 4.340 -0.000 0.000 0.288 10 Q C -1.587 174.413 176.000 -0.000 0.000 1.412 10 Q CA -0.128 55.675 55.803 -0.000 0.000 0.991 10 Q CB -2.221 26.517 28.738 -0.000 0.000 1.688 10 Q HN 0.208 8.478 8.270 -0.000 0.000 0.554 11 A N 3.909 126.729 122.820 -0.000 0.000 3.000 11 A HA 0.346 4.666 4.320 -0.000 0.000 0.315 11 A C -1.391 176.193 177.584 -0.000 0.000 1.434 11 A CA -1.594 50.443 52.037 -0.000 0.000 1.108 11 A CB -0.550 18.450 19.000 -0.000 0.000 1.171 11 A HN 0.101 8.175 8.150 -0.000 0.076 0.524 12 A N 5.440 128.260 122.820 -0.000 0.000 1.898 12 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 12 A C 1.175 178.759 177.584 -0.000 0.000 1.181 12 A CA 3.220 55.257 52.037 -0.000 0.000 0.620 12 A CB -0.117 18.883 19.000 -0.000 0.000 0.819 12 A HN -0.316 7.781 8.150 -0.000 0.053 0.442 13 M N -2.178 117.422 119.600 -0.000 0.000 2.132 13 M HA -0.291 4.189 4.480 -0.000 0.000 0.263 13 M C 1.951 178.251 176.300 -0.000 0.000 1.065 13 M CA 2.773 58.073 55.300 -0.000 0.000 1.122 13 M CB -1.143 31.457 32.600 -0.000 0.000 1.365 13 M HN -0.123 8.167 8.290 -0.000 0.000 0.411 14 c N 1.118 119.718 118.600 -0.000 0.000 2.413 14 c HA -0.351 4.219 4.570 -0.000 0.000 0.277 14 c C 2.272 176.362 174.090 -0.000 0.000 1.228 14 c CA 2.600 58.929 56.329 -0.000 0.000 1.731 14 c CB -1.502 41.008 42.510 -0.000 0.000 2.042 14 c HN 0.035 8.265 8.230 -0.000 0.000 0.468 15 E N -0.338 119.862 120.200 -0.000 0.000 2.106 15 E HA -0.370 3.980 4.350 -0.000 0.000 0.192 15 E C 2.404 179.004 176.600 -0.000 0.000 0.984 15 E CA 2.738 59.138 56.400 -0.000 0.000 0.806 15 E CB -0.280 29.420 29.700 -0.000 0.000 0.750 15 E HN -0.259 8.101 8.360 -0.000 0.000 0.458 16 A N -0.365 122.455 122.820 -0.000 0.000 1.902 16 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 16 A C 1.958 179.542 177.584 -0.000 0.000 1.181 16 A CA 2.976 55.013 52.037 -0.000 0.000 0.623 16 A CB -0.656 18.344 19.000 -0.000 0.000 0.818 16 A HN 0.199 8.349 8.150 -0.000 0.000 0.443 17 G N -1.995 106.805 108.800 -0.000 0.000 2.418 17 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.217 17 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.217 17 G C 0.746 175.646 174.900 -0.000 0.000 1.158 17 G CA 2.024 47.124 45.100 -0.000 0.000 0.771 17 G HN -0.330 7.960 8.290 -0.000 0.000 0.545 18 c N 2.600 121.200 118.600 -0.000 0.000 2.413 18 c HA -0.258 4.312 4.570 -0.000 0.000 0.276 18 c C 1.791 175.881 174.090 -0.000 0.000 1.248 18 c CA 3.291 59.620 56.329 -0.000 0.000 1.742 18 c CB -2.055 40.455 42.510 -0.000 0.000 2.017 18 c HN -0.359 7.871 8.230 -0.000 0.000 0.481 19 K N -0.688 119.712 120.400 -0.000 0.000 2.155 19 K HA -0.172 4.148 4.320 -0.000 0.000 0.203 19 K C 2.795 179.395 176.600 -0.000 0.000 1.052 19 K CA 2.661 58.948 56.287 -0.000 0.000 0.948 19 K CB -0.438 32.062 32.500 -0.000 0.000 0.728 19 K HN 0.089 8.339 8.250 -0.000 0.000 0.448 20 G N -0.325 108.475 108.800 -0.000 0.000 2.440 20 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 20 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 20 G C 1.127 176.027 174.900 -0.000 0.000 1.154 20 G CA 1.697 46.797 45.100 -0.000 0.000 0.767 20 G HN -0.094 8.092 8.290 -0.000 0.104 0.552 21 L N 0.119 121.342 121.223 -0.000 0.000 2.046 21 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 21 L C 0.884 177.754 176.870 -0.000 0.000 1.077 21 L CA 1.192 56.032 54.840 -0.000 0.000 0.747 21 L CB 0.444 42.503 42.059 -0.000 0.000 0.896 21 L HN -0.318 7.912 8.230 -0.000 0.000 0.432 22 G N -4.311 104.489 108.800 -0.000 0.000 2.309 22 G HA2 -0.314 3.743 3.960 -0.000 0.000 0.183 22 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.183 22 G C -0.607 174.293 174.900 -0.000 0.000 1.063 22 G CA -0.059 45.041 45.100 -0.000 0.000 0.768 22 G HN -0.425 7.691 8.290 -0.000 0.175 0.490 23 K N -0.240 120.160 120.400 -0.000 0.000 3.334 23 K HA 0.546 4.866 4.320 -0.000 0.000 0.249 23 K C -0.678 175.922 176.600 -0.000 0.000 1.231 23 K CA -0.868 55.419 56.287 -0.000 0.000 1.266 23 K CB 1.674 34.174 32.500 -0.000 0.000 2.012 23 K HN 0.139 8.389 8.250 -0.000 0.000 0.440 24 S N 0.266 115.966 115.700 -0.000 0.000 2.548 24 S HA 0.076 4.546 4.470 -0.000 0.000 0.278 24 S C -1.639 172.961 174.600 -0.000 0.000 1.150 24 S CA 0.228 58.428 58.200 -0.000 0.000 0.907 24 S CB 2.338 65.538 63.200 -0.000 0.000 1.108 24 S HN 0.077 8.387 8.310 -0.000 0.000 0.459 25 M N 3.551 123.151 119.600 -0.000 0.000 2.043 25 M HA 0.196 4.676 4.480 -0.000 0.000 0.322 25 M C -0.516 175.784 176.300 -0.000 0.000 0.962 25 M CA 0.295 55.595 55.300 -0.000 0.000 0.927 25 M CB 1.954 34.554 32.600 -0.000 0.000 1.466 25 M HN 0.485 8.775 8.290 -0.000 0.000 0.412 26 E N 5.631 125.831 120.200 -0.000 0.000 2.916 26 E HA 0.409 4.759 4.350 -0.000 0.000 0.217 26 E C -1.372 175.228 176.600 -0.000 0.000 1.100 26 E CA -0.813 55.587 56.400 -0.000 0.000 0.891 26 E CB 0.444 30.144 29.700 -0.000 0.000 1.311 26 E HN 0.192 8.552 8.360 -0.000 0.000 0.421 27 S N -0.449 115.251 115.700 -0.000 0.000 2.617 27 S HA 0.331 4.985 4.470 -0.000 -0.184 0.283 27 S C 0.434 175.034 174.600 -0.000 0.000 1.189 27 S CA -0.912 57.288 58.200 -0.000 0.000 1.036 27 S CB 1.928 65.127 63.200 -0.000 0.000 1.014 27 S HN -0.170 8.140 8.310 -0.000 0.000 0.522 28 c N 2.694 121.294 118.600 -0.000 0.000 4.397 28 c HA -0.246 4.324 4.570 -0.000 0.000 0.291 28 c C 1.441 175.531 174.090 -0.000 0.000 1.408 28 c CA 1.167 57.496 56.329 -0.000 0.000 1.971 28 c CB -2.748 39.762 42.510 -0.000 0.000 1.258 28 c HN 0.740 8.970 8.230 -0.000 0.000 0.795 29 Q N 1.270 121.070 119.800 -0.000 0.000 2.084 29 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 29 Q C 0.389 176.389 176.000 -0.000 0.000 0.978 29 Q CA 2.179 57.982 55.803 -0.000 0.000 0.844 29 Q CB 0.790 29.528 28.738 -0.000 0.000 0.898 29 Q HN -0.175 8.027 8.270 -0.000 0.067 0.426 30 G N -2.022 106.778 108.800 -0.000 0.000 4.341 30 G HA2 0.134 4.094 3.960 -0.000 0.000 0.251 30 G HA3 0.134 4.094 3.960 -0.000 0.000 0.251 30 G C -1.990 172.910 174.900 -0.000 0.000 1.036 30 G CA -0.307 44.794 45.100 -0.000 0.000 0.708 30 G HN -0.272 8.018 8.290 -0.000 0.000 0.510 31 D N -0.369 120.031 120.400 -0.000 0.000 3.082 31 D HA -0.459 4.181 4.640 -0.000 0.000 0.234 31 D C -1.489 174.811 176.300 -0.000 0.000 1.159 31 D CA 1.575 55.575 54.000 -0.000 0.000 0.875 31 D CB -1.118 39.682 40.800 -0.000 0.000 0.946 31 D HN -0.125 8.245 8.370 -0.000 0.000 0.411 32 T N -1.741 112.813 114.554 -0.000 0.000 3.579 32 T HA 0.012 4.493 4.350 -0.000 -0.131 0.360 32 T C -2.744 171.956 174.700 -0.000 0.000 1.285 32 T CA -0.633 61.467 62.100 -0.000 0.000 1.127 32 T CB 3.235 72.103 68.868 -0.000 0.000 1.244 32 T HN -0.253 7.987 8.240 -0.000 0.000 0.476 33 c N 7.258 125.858 118.600 -0.000 0.000 2.203 33 c HA 0.201 4.931 4.570 -0.000 -0.160 0.325 33 c C -0.273 173.817 174.090 -0.000 0.000 1.156 33 c CA -2.262 54.067 56.329 -0.000 0.000 1.597 33 c CB -0.473 42.037 42.510 -0.000 0.000 2.148 33 c HN 0.647 8.877 8.230 -0.000 0.000 0.472 34 K N 10.633 131.032 120.400 -0.000 0.000 2.262 34 K HA 0.072 4.576 4.320 -0.000 -0.184 0.288 34 K C -1.348 175.252 176.600 -0.000 0.000 1.090 34 K CA -0.275 56.012 56.287 -0.000 0.000 0.918 34 K CB -0.339 32.161 32.500 -0.000 0.000 1.139 34 K HN 0.703 8.858 8.250 -0.000 0.095 0.462 35 c N 7.432 126.032 118.600 -0.000 0.000 2.303 35 c HA 0.351 4.921 4.570 -0.000 0.000 0.341 35 c C -0.458 173.632 174.090 -0.000 0.000 1.244 35 c CA -1.895 54.434 56.329 -0.000 0.000 1.765 35 c CB 0.079 42.589 42.510 -0.000 0.000 2.379 35 c HN 0.137 8.367 8.230 -0.000 0.000 0.530 36 K N 10.149 130.549 120.400 -0.000 0.000 2.336 36 K HA -0.033 4.415 4.320 -0.000 -0.128 0.290 36 K C -1.355 175.245 176.600 -0.000 0.000 1.067 36 K CA -0.088 56.199 56.287 -0.000 0.000 0.962 36 K CB -0.232 32.269 32.500 -0.000 0.000 1.008 36 K HN -0.272 7.978 8.250 -0.000 0.000 0.467 37 A N 0.000 122.820 122.820 -0.000 0.000 2.254 37 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 37 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 37 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 37 A HN 0.000 8.049 8.150 -0.000 0.101 0.486