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 2jzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRIcTNccAG TKGcKYFSDD GTFVcEGESD PRNPKAcTLN cDPRIAYGVc DATA SEQUENCE PRS 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 4.652 4.640 0.019 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 R N 3.975 124.484 120.500 0.015 0.000 2.921 2 R HA 0.261 4.605 4.340 0.007 0.000 0.269 2 R C -1.077 175.231 176.300 0.013 0.000 1.696 2 R CA 0.345 56.451 56.100 0.010 0.000 1.161 2 R CB 0.493 30.798 30.300 0.008 0.000 1.337 2 R HN 0.163 8.445 8.270 0.020 0.000 0.496 3 I N 6.292 126.868 120.570 0.010 0.000 2.501 3 I HA -0.082 4.103 4.170 0.024 0.000 0.305 3 I C -1.449 174.669 176.117 0.002 0.000 1.197 3 I CA -0.654 60.653 61.300 0.011 0.000 1.793 3 I CB -0.732 37.270 38.000 0.003 0.000 1.521 3 I HN 0.470 8.683 8.210 0.007 0.000 0.843 4 c N 7.276 125.879 118.600 0.006 0.000 2.548 4 c HA 0.243 4.807 4.570 -0.011 0.000 0.297 4 c C -1.276 172.810 174.090 -0.006 0.000 1.422 4 c CA -1.386 54.940 56.329 -0.004 0.000 1.785 4 c CB -1.028 41.479 42.510 -0.004 0.000 2.593 4 c HN -0.061 8.138 8.230 0.013 0.038 0.545 5 T N 2.605 117.161 114.554 0.003 0.000 2.913 5 T HA -0.003 4.344 4.350 -0.004 0.000 0.297 5 T C -0.930 173.745 174.700 -0.041 0.000 1.029 5 T CA 1.203 63.303 62.100 0.001 0.000 1.104 5 T CB 1.200 70.104 68.868 0.060 0.000 0.964 5 T HN -0.048 8.107 8.240 0.011 0.091 0.532 6 N N 0.260 118.904 118.700 -0.094 0.000 2.732 6 N HA 0.145 4.822 4.740 -0.105 0.000 0.259 6 N C -0.921 174.448 175.510 -0.234 0.000 1.402 6 N CA -0.737 52.237 53.050 -0.126 0.000 0.829 6 N CB 1.877 40.310 38.487 -0.091 0.000 1.495 6 N HN -0.201 8.112 8.380 -0.113 0.000 0.511 7 c N -1.520 116.950 118.600 -0.217 0.000 2.432 7 c HA -0.083 4.220 4.570 -0.446 0.000 0.280 7 c C 1.502 175.447 174.090 -0.242 0.000 1.353 7 c CA 2.546 58.709 56.329 -0.276 0.000 1.766 7 c CB -1.575 40.833 42.510 -0.170 0.000 1.924 7 c HN 0.532 8.671 8.230 -0.153 0.000 0.509 8 c N 0.874 119.377 118.600 -0.162 0.000 2.446 8 c HA -0.239 4.271 4.570 -0.099 0.000 0.277 8 c C 1.782 175.795 174.090 -0.128 0.000 1.275 8 c CA 2.443 58.703 56.329 -0.116 0.000 1.727 8 c CB -1.835 40.629 42.510 -0.077 0.000 2.010 8 c HN -0.289 7.938 8.230 -0.140 -0.081 0.486 9 A N -1.359 121.372 122.820 -0.149 0.000 2.239 9 A HA 0.062 4.335 4.320 -0.078 0.000 0.209 9 A C -0.114 177.358 177.584 -0.187 0.000 1.171 9 A CA 0.418 52.380 52.037 -0.124 0.000 0.768 9 A CB -0.561 18.386 19.000 -0.089 0.000 0.790 9 A HN -0.073 8.314 8.150 -0.152 -0.328 0.478 10 G N -2.751 105.824 108.800 -0.376 0.000 2.606 10 G HA2 -0.015 3.501 3.960 -0.740 0.000 0.252 10 G HA3 -0.015 3.323 3.960 -1.037 0.000 0.252 10 G C -1.071 173.772 174.900 -0.095 0.000 1.206 10 G CA -0.528 44.205 45.100 -0.611 0.000 0.861 10 G HN -0.763 7.084 8.290 -0.356 0.230 0.561 11 T N 4.347 119.020 114.554 0.198 0.000 2.786 11 T HA 0.246 4.808 4.350 0.100 -0.152 0.283 11 T C -0.632 174.203 174.700 0.224 0.000 0.992 11 T CA -0.863 61.352 62.100 0.191 0.000 0.954 11 T CB 2.023 71.004 68.868 0.189 0.000 0.934 11 T HN -0.052 8.512 8.240 0.539 0.000 0.440 12 K N 7.256 127.735 120.400 0.132 0.000 2.543 12 K HA -0.641 4.006 4.320 0.132 -0.248 0.279 12 K C 1.341 178.008 176.600 0.112 0.000 1.001 12 K CA 2.121 58.477 56.287 0.116 0.000 1.088 12 K CB 0.060 32.603 32.500 0.073 0.000 0.863 12 K HN 0.530 8.732 8.250 0.092 0.102 0.488 13 G N 4.679 113.547 108.800 0.112 0.000 2.279 13 G HA2 -0.389 3.610 3.960 0.064 0.000 0.223 13 G HA3 -0.389 3.609 3.960 0.062 0.000 0.223 13 G C -1.142 173.803 174.900 0.075 0.000 1.015 13 G CA -0.033 45.114 45.100 0.078 0.000 0.621 13 G HN 0.424 9.117 8.290 0.128 -0.326 0.506 14 c N 3.035 121.698 118.600 0.104 0.000 2.319 14 c HA 0.105 4.669 4.570 -0.009 0.000 0.335 14 c C -1.130 172.987 174.090 0.044 0.000 1.274 14 c CA -0.730 55.609 56.329 0.016 0.000 1.806 14 c CB 0.286 42.752 42.510 -0.074 0.000 2.329 14 c HN -0.243 8.000 8.230 0.163 0.085 0.524 15 K N 3.849 124.262 120.400 0.023 0.000 2.316 15 K HA 0.138 4.693 4.320 0.391 0.000 0.289 15 K C -0.840 175.783 176.600 0.038 0.000 1.070 15 K CA -1.075 55.334 56.287 0.202 0.000 0.928 15 K CB -0.061 32.593 32.500 0.256 0.000 1.039 15 K HN 0.661 8.806 8.250 -0.023 0.090 0.480 16 Y N 5.722 126.102 120.300 0.133 0.000 2.504 16 Y HA 0.085 4.894 4.550 0.162 -0.162 0.351 16 Y C -0.960 174.981 175.900 0.069 0.000 0.988 16 Y CA 0.055 58.204 58.100 0.082 0.000 1.239 16 Y CB -0.200 38.259 38.460 -0.003 0.000 1.128 16 Y HN 0.537 8.943 8.280 0.372 0.097 0.525 17 F N 6.495 126.434 119.950 -0.018 0.000 2.546 17 F HA 0.822 5.436 4.527 -0.049 -0.117 0.320 17 F C -2.382 173.298 175.800 -0.199 0.000 1.076 17 F CA -2.790 55.180 58.000 -0.050 0.000 0.928 17 F CB 4.592 43.628 39.000 0.061 0.000 1.189 17 F HN 0.721 9.168 8.300 0.246 0.000 0.465 18 S N 3.130 118.443 115.700 -0.645 0.000 2.585 18 S HA 0.335 4.494 4.470 -0.649 -0.079 0.277 18 S C 0.948 174.881 174.600 -1.112 0.000 1.241 18 S CA -1.861 55.908 58.200 -0.718 0.000 1.041 18 S CB 2.351 65.329 63.200 -0.370 0.000 0.987 18 S HN 0.584 8.661 8.310 -0.389 0.000 0.512 19 D N 2.341 122.242 120.400 -0.832 0.000 2.350 19 D HA -0.286 3.937 4.640 -0.695 0.000 0.216 19 D C -0.215 175.888 176.300 -0.327 0.000 0.968 19 D CA 2.207 55.859 54.000 -0.580 0.000 0.894 19 D CB -0.644 39.978 40.800 -0.298 0.000 0.909 19 D HN 0.487 8.458 8.370 -0.666 0.000 0.520 20 D N -2.200 118.020 120.400 -0.299 0.000 2.269 20 D HA -0.173 4.410 4.640 -0.095 0.000 0.208 20 D C 0.942 177.189 176.300 -0.089 0.000 0.963 20 D CA 0.361 54.274 54.000 -0.146 0.000 0.864 20 D CB 0.114 40.847 40.800 -0.111 0.000 0.936 20 D HN -0.493 7.612 8.370 -0.354 0.052 0.505 21 G N 1.041 109.739 108.800 -0.169 0.000 2.186 21 G HA2 -0.296 3.906 3.960 0.402 0.000 0.130 21 G HA3 -0.296 3.762 3.960 0.163 0.000 0.130 21 G C -1.474 173.582 174.900 0.259 0.000 1.031 21 G CA -0.429 44.759 45.100 0.147 0.000 0.697 21 G HN 0.004 7.857 8.290 -0.453 0.165 0.494 22 T N 2.289 116.905 114.554 0.103 0.000 2.841 22 T HA 0.266 4.776 4.350 0.266 0.000 0.283 22 T C -1.778 173.140 174.700 0.363 0.000 1.000 22 T CA -1.095 61.128 62.100 0.206 0.000 0.977 22 T CB 2.619 71.522 68.868 0.058 0.000 0.979 22 T HN -0.669 7.434 8.240 -0.227 0.000 0.446 23 F N 8.091 128.188 119.950 0.246 0.000 2.471 23 F HA -0.012 4.707 4.527 0.319 0.000 0.365 23 F C -1.472 174.405 175.800 0.128 0.000 1.095 23 F CA 0.566 58.694 58.000 0.214 0.000 1.174 23 F CB 0.042 39.118 39.000 0.126 0.000 1.105 23 F HN 0.528 9.106 8.300 0.463 0.000 0.535 24 V N 9.700 129.373 119.914 -0.400 0.000 2.326 24 V HA -0.290 3.692 4.120 -0.231 0.000 0.238 24 V C -0.363 175.311 176.094 -0.699 0.000 1.038 24 V CA 2.215 64.284 62.300 -0.385 0.000 1.032 24 V CB 0.686 32.390 31.823 -0.199 0.000 0.675 24 V HN 0.270 8.312 8.190 -0.246 0.000 0.467 25 c N -6.396 111.699 118.600 -0.843 0.000 3.284 25 c HA 0.351 4.401 4.570 -0.867 0.000 0.338 25 c C -2.184 171.721 174.090 -0.308 0.000 1.237 25 c CA -2.005 53.931 56.329 -0.655 0.000 1.276 25 c CB 2.916 45.286 42.510 -0.232 0.000 1.601 25 c HN -0.189 7.672 8.230 -0.616 0.000 0.494 26 E N 1.066 121.314 120.200 0.081 0.000 2.318 26 E HA 0.022 4.720 4.350 0.416 -0.098 0.265 26 E C 0.505 177.248 176.600 0.239 0.000 1.069 26 E CA -0.599 56.000 56.400 0.331 0.000 0.893 26 E CB 2.379 32.315 29.700 0.393 0.000 1.076 26 E HN 0.120 8.573 8.360 0.155 0.000 0.414 27 G N 2.048 111.058 108.800 0.351 0.000 2.195 27 G HA2 -0.175 3.740 3.960 -0.075 0.000 0.264 27 G HA3 -0.175 4.125 3.960 0.261 -0.183 0.264 27 G C 0.078 175.024 174.900 0.078 0.000 1.148 27 G CA 0.637 45.830 45.100 0.154 0.000 1.023 27 G HN 0.319 8.912 8.290 0.504 0.000 0.429 28 E N 4.349 124.552 120.200 0.005 0.000 2.435 28 E HA -0.166 4.208 4.350 0.041 0.000 0.195 28 E C -0.411 176.192 176.600 0.006 0.000 1.029 28 E CA 0.720 57.127 56.400 0.013 0.000 0.865 28 E CB 0.375 30.071 29.700 -0.006 0.000 0.833 28 E HN 0.213 8.540 8.360 -0.054 0.000 0.510 29 S N 0.025 115.721 115.700 -0.007 0.000 2.457 29 S HA -0.004 4.465 4.470 -0.002 0.000 0.289 29 S C -1.538 173.074 174.600 0.020 0.000 1.163 29 S CA -0.156 58.042 58.200 -0.003 0.000 1.078 29 S CB 1.034 64.219 63.200 -0.024 0.000 0.987 29 S HN -0.702 7.541 8.310 -0.022 0.054 0.482 30 D N 6.160 126.572 120.400 0.020 0.000 2.264 30 D HA 0.281 4.943 4.640 0.037 0.000 0.250 30 D C -0.179 176.135 176.300 0.024 0.000 1.113 30 D CA -2.754 51.262 54.000 0.027 0.000 0.871 30 D CB 2.384 43.198 40.800 0.022 0.000 1.167 30 D HN 0.515 8.893 8.370 0.013 0.000 0.447 31 P HA -0.117 4.318 4.420 0.026 0.000 0.231 31 P C 0.138 177.450 177.300 0.019 0.000 1.158 31 P CA 0.936 64.052 63.100 0.027 0.000 0.763 31 P CB 0.326 32.045 31.700 0.032 0.000 0.805 32 R N -0.626 119.885 120.500 0.017 0.000 2.073 32 R HA -0.196 4.152 4.340 0.013 0.000 0.234 32 R C 0.218 176.524 176.300 0.011 0.000 1.134 32 R CA 1.094 57.202 56.100 0.013 0.000 0.952 32 R CB 0.199 30.507 30.300 0.013 0.000 0.850 32 R HN 0.183 8.771 8.270 0.019 -0.306 0.433 33 N N -0.415 118.291 118.700 0.010 0.000 2.479 33 N HA 0.194 4.938 4.740 0.007 0.000 0.285 33 N C -2.205 173.309 175.510 0.007 0.000 1.075 33 N CA -2.298 50.756 53.050 0.007 0.000 0.967 33 N CB 0.265 38.755 38.487 0.005 0.000 1.137 33 N HN -0.613 7.773 8.380 0.011 0.000 0.472 34 P HA -0.016 4.409 4.420 0.007 0.000 0.263 34 P C -1.125 176.177 177.300 0.003 0.000 1.276 34 P CA -0.011 63.093 63.100 0.005 0.000 0.986 34 P CB -0.890 30.813 31.700 0.004 0.000 1.105 35 K N 4.726 125.128 120.400 0.003 0.000 2.285 35 K HA 0.048 4.365 4.320 -0.005 0.000 0.286 35 K C -0.828 175.769 176.600 -0.004 0.000 1.072 35 K CA -0.296 55.990 56.287 -0.003 0.000 0.913 35 K CB -0.115 32.382 32.500 -0.005 0.000 1.067 35 K HN -0.229 8.024 8.250 0.006 0.000 0.479 36 A N 6.283 129.099 122.820 -0.007 0.000 3.082 36 A HA 0.271 4.587 4.320 -0.007 0.000 0.328 36 A C -0.533 177.044 177.584 -0.013 0.000 1.089 36 A CA -0.405 51.627 52.037 -0.007 0.000 0.802 36 A CB 0.288 19.286 19.000 -0.004 0.000 1.138 36 A HN 0.339 8.484 8.150 -0.008 0.000 0.474 37 c N 0.778 119.366 118.600 -0.020 0.000 2.563 37 c HA 0.086 4.642 4.570 -0.023 0.000 0.358 37 c C 0.704 174.780 174.090 -0.023 0.000 1.336 37 c CA -0.875 55.439 56.329 -0.026 0.000 2.454 37 c CB -0.064 42.422 42.510 -0.040 0.000 2.448 37 c HN 0.156 8.373 8.230 -0.022 0.000 0.670 38 T N 2.561 117.100 114.554 -0.024 0.000 2.855 38 T HA -0.093 4.247 4.350 -0.017 0.000 0.314 38 T C -0.467 174.219 174.700 -0.023 0.000 1.077 38 T CA 0.593 62.680 62.100 -0.021 0.000 1.095 38 T CB 0.558 69.414 68.868 -0.021 0.000 0.987 38 T HN 0.194 8.418 8.240 -0.026 0.000 0.546 39 L N 1.270 122.482 121.223 -0.018 0.000 2.968 39 L HA 0.053 4.382 4.340 -0.019 0.000 0.235 39 L C -0.819 176.040 176.870 -0.018 0.000 1.323 39 L CA -0.691 54.139 54.840 -0.016 0.000 1.159 39 L CB -0.475 41.578 42.059 -0.010 0.000 1.523 39 L HN 0.029 8.250 8.230 -0.015 0.000 0.468 40 N N 0.123 118.809 118.700 -0.024 0.000 2.440 40 N HA -0.119 4.608 4.740 -0.021 0.000 0.265 40 N C -0.762 174.732 175.510 -0.028 0.000 1.239 40 N CA 0.732 53.767 53.050 -0.026 0.000 0.909 40 N CB 0.459 38.927 38.487 -0.031 0.000 1.066 40 N HN -0.343 7.876 8.380 -0.027 0.145 0.474 41 c N 3.262 121.848 118.600 -0.023 0.000 2.442 41 c HA -0.070 4.365 4.570 -0.020 0.123 0.362 41 c C -0.504 173.569 174.090 -0.029 0.000 1.242 41 c CA -0.735 55.581 56.329 -0.022 0.000 1.741 41 c CB -1.379 41.121 42.510 -0.016 0.000 2.378 41 c HN 0.377 8.595 8.230 -0.021 0.000 0.549 42 D N 5.535 125.914 120.400 -0.035 0.000 2.479 42 D HA 0.496 5.112 4.640 -0.041 0.000 0.247 42 D C -1.345 174.928 176.300 -0.044 0.000 1.119 42 D CA -3.082 50.893 54.000 -0.043 0.000 0.922 42 D CB 0.767 41.534 40.800 -0.055 0.000 1.014 42 D HN 0.054 8.404 8.370 -0.033 0.000 0.510 43 P HA -0.073 4.323 4.420 -0.040 0.000 0.225 43 P C -0.098 177.161 177.300 -0.069 0.000 1.148 43 P CA 0.989 64.061 63.100 -0.046 0.000 0.779 43 P CB 0.351 32.028 31.700 -0.039 0.000 0.780 44 R N -3.826 116.631 120.500 -0.071 0.000 2.316 44 R HA -0.161 4.118 4.340 -0.100 0.000 0.202 44 R C -0.600 175.630 176.300 -0.118 0.000 1.029 44 R CA 0.422 56.467 56.100 -0.092 0.000 1.018 44 R CB 0.177 30.432 30.300 -0.076 0.000 0.888 44 R HN 0.111 8.296 8.270 -0.060 0.049 0.471 45 I N -0.293 120.220 120.570 -0.095 0.000 2.321 45 I HA -0.085 4.014 4.170 -0.118 0.000 0.291 45 I C -1.930 174.118 176.117 -0.115 0.000 0.998 45 I CA -0.399 60.850 61.300 -0.085 0.000 1.227 45 I CB 1.021 39.015 38.000 -0.011 0.000 1.368 45 I HN -0.236 7.757 8.210 -0.074 0.173 0.466 46 A N 8.365 131.033 122.820 -0.253 0.000 1.909 46 A HA 0.051 4.253 4.320 -0.198 0.000 0.210 46 A C -1.064 176.410 177.584 -0.183 0.000 1.273 46 A CA 0.971 52.789 52.037 -0.365 0.000 0.654 46 A CB 1.913 20.421 19.000 -0.820 0.000 0.945 46 A HN -0.027 7.939 8.150 -0.306 0.000 0.471 47 Y N -7.788 112.543 120.300 0.053 0.000 2.656 47 Y HA 0.232 4.844 4.550 0.103 0.000 0.334 47 Y C -2.585 173.306 175.900 -0.016 0.000 1.179 47 Y CA -2.604 55.534 58.100 0.064 0.000 1.050 47 Y CB 0.558 39.046 38.460 0.047 0.000 1.308 47 Y HN -0.265 7.711 8.280 -0.507 0.000 0.456 48 G N -0.941 107.850 108.800 -0.015 0.000 2.325 48 G HA2 0.432 4.143 3.960 -0.727 0.000 0.298 48 G HA3 0.432 3.706 3.960 -1.144 0.000 0.298 48 G C -1.226 173.590 174.900 -0.140 0.000 1.134 48 G CA -1.037 43.723 45.100 -0.567 0.000 0.876 48 G HN 0.237 8.583 8.290 0.093 0.000 0.452 49 V N 6.487 126.359 119.914 -0.070 0.000 2.294 49 V HA 0.155 4.264 4.120 -0.018 0.000 0.272 49 V C -0.520 175.522 176.094 -0.085 0.000 1.027 49 V CA -0.877 61.406 62.300 -0.029 0.000 0.823 49 V CB 0.985 32.790 31.823 -0.030 0.000 1.030 49 V HN 1.018 9.033 8.190 -0.101 0.114 0.457 50 c N 8.563 127.117 118.600 -0.077 0.000 2.459 50 c HA 0.301 4.843 4.570 -0.046 0.000 0.374 50 c C -1.511 172.548 174.090 -0.050 0.000 1.241 50 c CA -1.972 54.325 56.329 -0.053 0.000 2.352 50 c CB -1.321 41.167 42.510 -0.036 0.000 2.490 50 c HN 0.588 8.775 8.230 -0.073 0.000 0.583 51 P HA -0.136 4.250 4.420 -0.056 0.000 0.257 51 P C -0.705 176.570 177.300 -0.042 0.000 1.162 51 P CA 0.153 63.226 63.100 -0.044 0.000 0.762 51 P CB 0.700 32.381 31.700 -0.033 0.000 0.753 52 R N 5.153 125.625 120.500 -0.048 0.000 4.154 52 R HA -0.035 4.281 4.340 -0.040 0.000 0.186 52 R C -1.072 175.209 176.300 -0.033 0.000 1.750 52 R CA -0.077 55.998 56.100 -0.042 0.000 1.431 52 R CB -1.522 28.750 30.300 -0.046 0.000 1.383 52 R HN 0.508 8.744 8.270 -0.056 0.000 0.788 53 S N 0.000 115.683 115.700 -0.028 0.000 0.000 53 S HA 0.000 4.457 4.470 -0.021 0.000 0.000 53 S CA 0.000 58.187 58.200 -0.022 0.000 0.000 53 S CB 0.000 63.187 63.200 -0.022 0.000 0.000 53 S HN 0.000 8.231 8.310 -0.028 0.062 0.000