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 2jq8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQEScKGRcT EGFNVDKKcQ cDELcSYYQS ccTDYTAEcK PQVTRGD 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 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 Q N 1.873 121.668 119.800 -0.009 0.000 2.903 2 Q HA -0.026 4.309 4.340 -0.008 0.000 0.295 2 Q C -0.540 175.452 176.000 -0.014 0.000 1.157 2 Q CA 0.234 56.031 55.803 -0.010 0.000 0.930 2 Q CB -1.532 27.201 28.738 -0.009 0.000 1.571 2 Q HN 0.278 8.543 8.270 -0.008 0.000 0.440 3 E N -2.195 117.996 120.200 -0.016 0.000 2.558 3 E HA 0.115 4.449 4.350 -0.027 0.000 0.205 3 E C -0.275 176.310 176.600 -0.024 0.000 1.006 3 E CA -1.244 55.142 56.400 -0.024 0.000 0.961 3 E CB 0.206 29.890 29.700 -0.027 0.000 1.044 3 E HN 0.144 8.383 8.360 -0.013 0.113 0.465 4 S N 0.631 116.322 115.700 -0.014 0.000 2.580 4 S HA -0.164 4.303 4.470 -0.005 0.000 0.266 4 S C -0.777 173.818 174.600 -0.009 0.000 1.354 4 S CA 0.369 58.564 58.200 -0.008 0.000 1.008 4 S CB 0.768 63.967 63.200 -0.002 0.000 0.898 4 S HN -0.390 7.831 8.310 -0.012 0.082 0.555 5 c N 2.450 121.053 118.600 0.005 0.000 2.347 5 c HA 0.032 4.599 4.570 -0.005 0.000 0.353 5 c C -0.443 173.656 174.090 0.014 0.000 1.273 5 c CA 1.598 57.934 56.329 0.013 0.000 1.861 5 c CB -1.315 41.227 42.510 0.052 0.000 2.420 5 c HN 0.300 8.963 8.230 0.014 -0.424 0.542 6 K N 4.384 124.787 120.400 0.006 0.000 3.857 6 K HA 0.145 4.602 4.320 0.004 -0.135 0.259 6 K C 0.071 176.675 176.600 0.005 0.000 1.373 6 K CA 0.202 56.491 56.287 0.003 0.000 1.484 6 K CB 1.464 33.962 32.500 -0.002 0.000 2.418 6 K HN 0.287 8.537 8.250 -0.001 0.000 0.500 7 G N -2.189 106.611 108.800 0.001 0.000 3.141 7 G HA2 0.189 4.152 3.960 0.005 0.000 0.218 7 G HA3 0.189 4.149 3.960 0.001 0.000 0.218 7 G C -0.261 174.642 174.900 0.005 0.000 1.170 7 G CA -0.206 44.896 45.100 0.003 0.000 0.769 7 G HN 0.185 8.473 8.290 -0.003 0.000 0.546 8 R N -1.991 118.508 120.500 -0.001 0.000 4.263 8 R HA 0.113 4.953 4.340 -0.012 -0.507 0.248 8 R C -1.496 174.805 176.300 0.001 0.000 1.796 8 R CA -0.655 55.436 56.100 -0.014 0.000 1.518 8 R CB -2.159 28.114 30.300 -0.045 0.000 1.342 8 R HN 0.022 8.209 8.270 -0.001 0.082 0.706 9 c N -1.609 117.013 118.600 0.035 0.000 3.365 9 c HA 0.556 5.405 4.570 0.090 -0.226 0.266 9 c C 0.207 174.341 174.090 0.072 0.000 1.631 9 c CA -1.205 55.173 56.329 0.082 0.000 1.789 9 c CB -0.258 42.327 42.510 0.125 0.000 3.088 9 c HN -0.038 8.091 8.230 0.027 0.117 0.547 10 T N 0.405 114.987 114.554 0.045 0.000 3.028 10 T HA 0.101 4.479 4.350 0.047 0.000 0.250 10 T C 1.021 175.743 174.700 0.038 0.000 0.979 10 T CA 0.738 62.862 62.100 0.040 0.000 1.004 10 T CB 1.186 70.069 68.868 0.025 0.000 1.120 10 T HN -0.475 7.724 8.240 0.033 0.060 0.482 11 E N 1.379 121.598 120.200 0.031 0.000 2.208 11 E HA -0.121 4.245 4.350 0.027 0.000 0.193 11 E C 0.019 176.647 176.600 0.045 0.000 0.988 11 E CA 1.075 57.492 56.400 0.029 0.000 0.828 11 E CB 0.228 29.938 29.700 0.017 0.000 0.763 11 E HN 0.233 8.607 8.360 0.024 0.000 0.478 12 G N -1.754 107.082 108.800 0.060 0.000 2.354 12 G HA2 -0.233 3.948 3.960 0.124 0.000 0.582 12 G HA3 -0.233 3.788 3.960 0.103 0.000 0.582 12 G C -2.380 172.592 174.900 0.120 0.000 1.316 12 G CA -0.788 44.375 45.100 0.104 0.000 0.995 12 G HN -0.734 7.558 8.290 0.050 0.028 0.573 13 F N 1.752 121.731 119.950 0.048 0.000 2.533 13 F HA -0.202 4.338 4.527 0.021 0.000 0.378 13 F C -0.356 175.429 175.800 -0.024 0.000 1.070 13 F CA 0.560 58.578 58.000 0.030 0.000 1.172 13 F CB 0.576 39.641 39.000 0.109 0.000 1.085 13 F HN -0.037 8.541 8.300 0.334 -0.078 0.552 14 N N 8.522 127.079 118.700 -0.238 0.000 2.421 14 N HA 0.069 4.798 4.740 -0.018 0.000 0.260 14 N C 0.564 175.998 175.510 -0.127 0.000 1.173 14 N CA -0.464 52.501 53.050 -0.143 0.000 0.960 14 N CB 0.302 38.681 38.487 -0.179 0.000 1.273 14 N HN 0.351 8.467 8.380 -0.440 0.000 0.497 15 V N 2.394 122.373 119.914 0.108 0.000 3.573 15 V HA -0.060 4.189 4.120 0.215 0.000 0.270 15 V C -0.172 175.919 176.094 -0.006 0.000 1.221 15 V CA 1.380 63.729 62.300 0.083 0.000 1.163 15 V CB -0.238 31.557 31.823 -0.046 0.000 0.847 15 V HN 0.103 8.370 8.190 0.129 0.000 0.468 16 D N -0.636 119.752 120.400 -0.021 0.000 3.008 16 D HA 0.169 4.796 4.640 -0.021 0.000 0.312 16 D C -1.670 174.604 176.300 -0.043 0.000 1.361 16 D CA -0.193 53.792 54.000 -0.025 0.000 0.858 16 D CB 0.199 40.992 40.800 -0.011 0.000 1.098 16 D HN -0.245 8.029 8.370 -0.023 0.083 0.482 17 K N -1.022 119.337 120.400 -0.069 0.000 2.409 17 K HA 0.296 4.584 4.320 -0.054 0.000 0.252 17 K C -0.728 175.832 176.600 -0.067 0.000 1.036 17 K CA -2.264 53.978 56.287 -0.075 0.000 0.871 17 K CB 2.571 35.006 32.500 -0.108 0.000 1.374 17 K HN -0.757 7.474 8.250 -0.081 -0.030 0.459 18 K N -1.347 119.019 120.400 -0.056 0.000 2.305 18 K HA -0.052 4.247 4.320 -0.034 0.000 0.199 18 K C -0.217 176.352 176.600 -0.053 0.000 1.047 18 K CA 1.107 57.368 56.287 -0.043 0.000 0.976 18 K CB 0.550 33.032 32.500 -0.031 0.000 0.765 18 K HN -0.017 8.200 8.250 -0.054 0.000 0.474 19 c N -1.501 117.051 118.600 -0.080 0.000 2.782 19 c HA 0.156 4.676 4.570 -0.083 0.000 0.328 19 c C -2.461 171.526 174.090 -0.171 0.000 1.145 19 c CA -1.423 54.849 56.329 -0.095 0.000 1.358 19 c CB 1.142 43.616 42.510 -0.059 0.000 1.841 19 c HN -0.620 7.520 8.230 -0.088 0.038 0.477 20 Q N 2.062 121.714 119.800 -0.246 0.000 2.423 20 Q HA 0.259 4.338 4.340 -0.435 0.000 0.278 20 Q C -2.192 173.564 176.000 -0.406 0.000 1.097 20 Q CA -2.189 53.322 55.803 -0.487 0.000 0.809 20 Q CB 3.017 31.144 28.738 -1.019 0.000 1.391 20 Q HN -0.055 8.106 8.270 -0.183 0.000 0.428 21 c N 0.325 118.690 118.600 -0.392 0.000 2.516 21 c HA 0.330 4.689 4.570 -0.352 0.000 0.338 21 c C -1.511 172.530 174.090 -0.083 0.000 1.132 21 c CA 0.559 56.775 56.329 -0.188 0.000 1.310 21 c CB 2.389 44.974 42.510 0.124 0.000 1.898 21 c HN 0.557 8.527 8.230 -0.434 0.000 0.452 22 D N 3.024 123.436 120.400 0.020 0.000 2.759 22 D HA 0.168 4.945 4.640 0.228 0.000 0.321 22 D C -0.531 175.937 176.300 0.279 0.000 1.267 22 D CA -0.990 53.152 54.000 0.237 0.000 0.933 22 D CB 3.033 44.071 40.800 0.396 0.000 1.431 22 D HN -0.192 8.080 8.370 -0.163 0.000 0.504 23 E N 0.429 120.787 120.200 0.262 0.000 2.268 23 E HA -0.227 4.295 4.350 0.286 0.000 0.195 23 E C 0.749 177.456 176.600 0.178 0.000 0.995 23 E CA 2.233 58.765 56.400 0.220 0.000 0.836 23 E CB -0.045 29.740 29.700 0.142 0.000 0.763 23 E HN 0.440 8.937 8.360 0.228 0.000 0.491 24 L N -2.052 119.304 121.223 0.222 0.000 2.627 24 L HA 0.136 4.529 4.340 0.087 0.000 0.232 24 L C 0.614 177.662 176.870 0.296 0.000 1.150 24 L CA -0.490 54.458 54.840 0.181 0.000 0.917 24 L CB -1.202 40.912 42.059 0.092 0.000 1.104 24 L HN -0.800 7.769 8.230 0.286 -0.167 0.445 25 c N 0.683 119.451 118.600 0.281 0.000 2.425 25 c HA -0.271 4.656 4.570 0.596 0.000 0.277 25 c C 1.291 175.457 174.090 0.125 0.000 1.280 25 c CA 2.286 58.736 56.329 0.201 0.000 1.744 25 c CB -1.432 40.848 42.510 -0.383 0.000 1.989 25 c HN -0.217 7.928 8.230 0.202 0.207 0.491 26 S N 0.216 115.969 115.700 0.088 0.000 2.428 26 S HA -0.257 4.241 4.470 0.047 0.000 0.230 26 S C 0.736 175.361 174.600 0.042 0.000 1.014 26 S CA 2.603 60.842 58.200 0.064 0.000 0.957 26 S CB -0.311 62.932 63.200 0.073 0.000 0.784 26 S HN -0.229 8.133 8.310 0.096 0.005 0.499 27 Y N 1.838 122.070 120.300 -0.114 0.000 2.163 27 Y HA -0.267 4.153 4.550 -0.215 0.000 0.288 27 Y C 0.607 176.291 175.900 -0.359 0.000 1.136 27 Y CA 2.408 60.340 58.100 -0.279 0.000 1.147 27 Y CB 0.259 38.461 38.460 -0.430 0.000 0.987 27 Y HN -0.610 7.605 8.280 0.154 0.157 0.509 28 Y N -5.871 114.263 120.300 -0.277 0.000 2.510 28 Y HA 0.009 4.259 4.550 -0.499 0.000 0.273 28 Y C -0.741 175.072 175.900 -0.145 0.000 1.119 28 Y CA 1.737 59.633 58.100 -0.339 0.000 1.286 28 Y CB 0.567 38.797 38.460 -0.384 0.000 1.061 28 Y HN -0.520 7.753 8.280 -0.011 0.000 0.542 29 Q N -2.871 116.966 119.800 0.062 0.000 2.460 29 Q HA -0.345 4.087 4.340 0.048 -0.063 0.311 29 Q C -1.066 174.992 176.000 0.096 0.000 1.396 29 Q CA 1.204 57.040 55.803 0.054 0.000 0.838 29 Q CB -2.366 26.375 28.738 0.004 0.000 1.140 29 Q HN -0.189 7.949 8.270 0.050 0.162 0.415 30 S N -2.713 113.090 115.700 0.171 0.000 2.386 30 S HA 0.174 4.694 4.470 0.083 0.000 0.152 30 S C -1.766 172.888 174.600 0.091 0.000 1.511 30 S CA -0.400 57.894 58.200 0.157 0.000 1.246 30 S CB 0.852 64.198 63.200 0.243 0.000 1.338 30 S HN -0.226 8.219 8.310 0.225 0.000 0.409 31 c N -1.239 117.352 118.600 -0.016 0.000 2.634 31 c HA 1.012 5.796 4.570 -0.179 -0.321 0.313 31 c C 0.717 174.781 174.090 -0.045 0.000 1.198 31 c CA -2.369 53.878 56.329 -0.136 0.000 1.605 31 c CB 2.358 44.635 42.510 -0.388 0.000 2.196 31 c HN -0.544 7.688 8.230 0.003 0.000 0.486 32 c N 1.860 120.449 118.600 -0.019 0.000 2.639 32 c HA 0.207 4.786 4.570 0.015 0.000 0.360 32 c C 2.165 176.307 174.090 0.088 0.000 1.351 32 c CA -0.109 56.239 56.329 0.031 0.000 2.408 32 c CB 0.494 43.019 42.510 0.025 0.000 2.517 32 c HN 0.224 8.424 8.230 -0.050 0.000 0.696 33 T N 0.859 115.453 114.554 0.067 0.000 2.951 33 T HA -0.292 4.109 4.350 0.084 0.000 0.268 33 T C 1.057 175.806 174.700 0.082 0.000 1.073 33 T CA 3.744 65.887 62.100 0.072 0.000 1.134 33 T CB -0.010 68.884 68.868 0.043 0.000 0.884 33 T HN 0.685 8.951 8.240 0.044 0.000 0.479 34 D N -1.443 119.002 120.400 0.075 0.000 2.325 34 D HA -0.055 4.608 4.640 0.039 0.000 0.234 34 D C -0.033 176.319 176.300 0.086 0.000 1.122 34 D CA -0.721 53.314 54.000 0.058 0.000 0.850 34 D CB -1.931 38.889 40.800 0.034 0.000 0.921 34 D HN 0.005 8.391 8.370 0.067 0.024 0.513 35 Y N 2.547 122.848 120.300 0.002 0.000 2.163 35 Y HA -0.216 4.333 4.550 -0.002 0.000 0.288 35 Y C 0.791 176.698 175.900 0.012 0.000 1.136 35 Y CA 3.663 61.767 58.100 0.006 0.000 1.147 35 Y CB 0.195 38.666 38.460 0.018 0.000 0.987 35 Y HN -0.698 7.519 8.280 0.229 0.200 0.509 36 T N -0.788 113.673 114.554 -0.155 0.000 2.951 36 T HA -0.400 3.672 4.350 -0.463 0.000 0.268 36 T C 1.018 175.626 174.700 -0.153 0.000 1.073 36 T CA 3.317 65.274 62.100 -0.239 0.000 1.134 36 T CB -0.711 68.115 68.868 -0.069 0.000 0.884 36 T HN -0.186 8.094 8.240 0.068 0.000 0.479 37 A N 0.935 123.708 122.820 -0.078 0.000 1.841 37 A HA -0.201 4.090 4.320 -0.049 0.000 0.214 37 A C 2.192 179.739 177.584 -0.063 0.000 1.195 37 A CA 2.773 54.779 52.037 -0.052 0.000 0.611 37 A CB -0.746 18.242 19.000 -0.019 0.000 0.835 37 A HN -0.139 7.883 8.150 -0.040 0.104 0.443 38 E N -2.853 117.313 120.200 -0.056 0.000 2.076 38 E HA -0.119 4.211 4.350 -0.035 0.000 0.190 38 E C 1.486 178.043 176.600 -0.072 0.000 0.979 38 E CA 2.469 58.843 56.400 -0.044 0.000 0.807 38 E CB 0.215 29.908 29.700 -0.012 0.000 0.761 38 E HN 0.081 8.307 8.360 -0.042 0.109 0.454 39 c N -1.028 117.489 118.600 -0.139 0.000 2.576 39 c HA -0.052 4.468 4.570 -0.082 0.000 0.281 39 c C 0.113 174.086 174.090 -0.196 0.000 1.292 39 c CA 0.526 56.752 56.329 -0.172 0.000 1.697 39 c CB 0.772 43.114 42.510 -0.281 0.000 2.109 39 c HN -0.236 7.888 8.230 -0.176 0.000 0.497 40 K N -1.456 118.771 120.400 -0.288 0.000 4.854 40 K HA -0.222 4.041 4.320 -0.219 -0.074 0.338 40 K C -1.680 174.819 176.600 -0.170 0.000 1.013 40 K CA 0.167 56.332 56.287 -0.203 0.000 1.072 40 K CB -1.644 30.790 32.500 -0.111 0.000 1.642 40 K HN -0.458 7.555 8.250 -0.396 0.000 0.426 41 P HA -0.120 4.269 4.420 -0.051 0.000 0.236 41 P C -0.593 176.691 177.300 -0.027 0.000 1.177 41 P CA 0.446 63.495 63.100 -0.084 0.000 0.773 41 P CB 0.683 32.368 31.700 -0.026 0.000 0.878 42 Q N -2.667 117.109 119.800 -0.040 0.000 2.444 42 Q HA -0.247 4.081 4.340 -0.021 0.000 0.343 42 Q C -0.936 175.068 176.000 0.006 0.000 1.458 42 Q CA 0.024 55.818 55.803 -0.016 0.000 0.903 42 Q CB -0.799 27.933 28.738 -0.011 0.000 1.127 42 Q HN 0.151 8.320 8.270 -0.071 0.058 0.344 43 V N 1.408 121.329 119.914 0.012 0.000 2.302 43 V HA -0.109 4.033 4.120 0.038 0.000 0.244 43 V C 0.520 176.627 176.094 0.021 0.000 1.160 43 V CA 0.262 62.580 62.300 0.030 0.000 1.127 43 V CB -1.145 30.704 31.823 0.045 0.000 1.253 43 V HN 0.235 8.426 8.190 0.002 0.000 0.496 44 T N 7.181 121.746 114.554 0.018 0.000 2.520 44 T HA -0.211 4.145 4.350 0.010 0.000 0.258 44 T C 0.862 175.571 174.700 0.015 0.000 1.125 44 T CA 2.228 64.335 62.100 0.013 0.000 1.206 44 T CB 0.051 68.926 68.868 0.012 0.000 0.864 44 T HN -0.140 8.090 8.240 0.020 0.021 0.400 45 R N 0.932 121.442 120.500 0.016 0.000 2.275 45 R HA -0.011 4.336 4.340 0.013 0.000 0.199 45 R C 0.764 177.075 176.300 0.018 0.000 0.989 45 R CA 0.173 56.282 56.100 0.015 0.000 1.016 45 R CB -0.048 30.260 30.300 0.014 0.000 0.918 45 R HN 0.197 8.478 8.270 0.017 0.000 0.473 46 G N -0.602 108.213 108.800 0.024 0.000 4.026 46 G HA2 -0.413 3.568 3.960 0.036 0.000 0.309 46 G HA3 -0.413 3.562 3.960 0.025 0.000 0.309 46 G C -0.564 174.353 174.900 0.030 0.000 1.411 46 G CA 0.627 45.745 45.100 0.029 0.000 1.037 46 G HN -0.080 8.164 8.290 0.025 0.061 0.687 47 D N 0.000 120.414 120.400 0.023 0.000 0.000 47 D HA 0.000 4.654 4.640 0.023 0.000 0.000 47 D CA 0.000 54.012 54.000 0.021 0.000 0.000 47 D CB 0.000 40.812 40.800 0.020 0.000 0.000 47 D HN 0.000 8.382 8.370 0.020 0.000 0.000