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 3ld0_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 4.134 124.046 119.914 -0.004 0.000 2.332 2 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 2 V C 0.829 176.920 176.094 -0.005 0.000 1.055 2 V CA 1.631 63.928 62.300 -0.006 0.000 1.038 2 V CB -0.307 31.511 31.823 -0.009 0.000 0.651 2 V HN 0.678 nan 8.190 nan 0.000 0.450 3 I N 0.346 120.913 120.570 -0.004 0.000 2.466 3 I HA 0.554 4.724 4.170 -0.000 0.000 0.279 3 I C 0.029 176.147 176.117 0.001 0.000 1.033 3 I CA -0.303 60.995 61.300 -0.002 0.000 1.123 3 I CB 1.219 39.218 38.000 -0.002 0.000 1.237 3 I HN 0.132 nan 8.210 nan 0.000 0.460 4 A N 4.003 126.824 122.820 0.002 0.000 2.252 4 A HA 0.474 4.794 4.320 -0.000 0.000 0.305 4 A C 1.251 178.837 177.584 0.005 0.000 1.097 4 A CA -0.257 51.782 52.037 0.003 0.000 0.849 4 A CB 0.586 19.587 19.000 0.002 0.000 1.142 4 A HN 0.677 nan 8.150 nan 0.000 0.499 5 T N 0.689 115.247 114.554 0.006 0.000 2.737 5 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 5 T C 1.241 175.945 174.700 0.007 0.000 1.040 5 T CA 2.259 64.363 62.100 0.007 0.000 1.142 5 T CB -0.439 68.434 68.868 0.007 0.000 0.861 5 T HN 0.897 nan 8.240 nan 0.000 0.456 6 D N 0.895 121.298 120.400 0.005 0.000 2.363 6 D HA -0.059 4.581 4.640 -0.000 0.000 0.220 6 D C 1.155 177.457 176.300 0.004 0.000 0.994 6 D CA 0.499 54.502 54.000 0.004 0.000 0.890 6 D CB -0.339 40.462 40.800 0.003 0.000 0.906 6 D HN 0.215 nan 8.370 nan 0.000 0.530 7 D N -0.333 120.069 120.400 0.004 0.000 2.349 7 D HA 0.105 4.745 4.640 -0.000 0.000 0.215 7 D C 1.760 178.064 176.300 0.005 0.000 1.016 7 D CA 0.254 54.256 54.000 0.003 0.000 0.870 7 D CB 0.515 41.316 40.800 0.001 0.000 0.917 7 D HN 0.326 nan 8.370 nan 0.000 0.524 8 L N -0.060 121.168 121.223 0.008 0.000 2.467 8 L HA 0.217 4.557 4.340 -0.000 0.000 0.213 8 L C 0.525 177.403 176.870 0.013 0.000 1.053 8 L CA 0.189 55.036 54.840 0.013 0.000 0.847 8 L CB 0.400 42.469 42.059 0.016 0.000 1.075 8 L HN -0.078 nan 8.230 nan 0.000 0.479 9 E N -0.117 120.090 120.200 0.011 0.000 2.343 9 E HA 0.451 4.801 4.350 -0.000 0.000 0.278 9 E C -1.129 175.476 176.600 0.008 0.000 0.910 9 E CA -0.769 55.638 56.400 0.010 0.000 0.757 9 E CB 1.992 31.700 29.700 0.012 0.000 1.218 9 E HN -0.041 nan 8.360 nan 0.000 0.435 10 T N -0.706 113.852 114.554 0.007 0.000 2.924 10 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 10 T C 0.172 174.875 174.700 0.005 0.000 1.045 10 T CA -0.762 61.341 62.100 0.005 0.000 1.015 10 T CB 1.429 70.300 68.868 0.004 0.000 1.103 10 T HN 0.375 nan 8.240 nan 0.000 0.496 11 T N 1.526 116.083 114.554 0.004 0.000 2.933 11 T HA 0.054 4.403 4.350 -0.000 0.000 0.306 11 T C 0.741 175.444 174.700 0.004 0.000 1.045 11 T CA -0.238 61.865 62.100 0.004 0.000 1.143 11 T CB -0.346 68.524 68.868 0.003 0.000 1.003 11 T HN 0.960 nan 8.240 nan 0.000 0.540 12 C N 8.297 127.600 119.300 0.004 0.000 2.651 12 C HA 0.202 4.662 4.460 -0.000 0.000 0.410 12 C C -0.425 174.567 174.990 0.003 0.000 1.372 12 C CA -1.854 57.167 59.018 0.004 0.000 1.707 12 C CB -0.170 27.573 27.740 0.005 0.000 2.501 12 C HN 0.681 nan 8.230 nan 0.000 0.598 13 P HA -0.109 nan 4.420 nan 0.000 0.226 13 P C 1.104 178.405 177.300 0.002 0.000 1.153 13 P CA 1.357 64.459 63.100 0.002 0.000 0.777 13 P CB -0.129 31.573 31.700 0.002 0.000 0.794 14 N N 0.155 118.856 118.700 0.003 0.000 2.305 14 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 14 N C 1.319 176.831 175.510 0.003 0.000 1.019 14 N CA 1.380 54.431 53.050 0.003 0.000 0.869 14 N CB 0.142 38.631 38.487 0.003 0.000 1.000 14 N HN 0.175 nan 8.380 nan 0.000 0.431 15 C N -0.137 119.164 119.300 0.003 0.000 2.974 15 C HA 0.451 4.911 4.460 -0.000 0.000 0.282 15 C C 0.498 175.490 174.990 0.003 0.000 1.292 15 C CA -0.653 58.367 59.018 0.003 0.000 1.710 15 C CB -1.071 26.671 27.740 0.003 0.000 2.036 15 C HN 0.352 nan 8.230 nan 0.000 0.629 16 N N 1.344 120.046 118.700 0.003 0.000 2.681 16 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 16 N C 1.124 176.635 175.510 0.003 0.000 1.133 16 N CA 1.954 55.005 53.050 0.003 0.000 0.732 16 N CB -1.576 36.913 38.487 0.002 0.000 1.107 16 N HN 1.422 nan 8.380 nan 0.000 0.559 17 G N -2.238 106.564 108.800 0.003 0.000 2.218 17 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 17 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 17 G C 0.941 175.843 174.900 0.004 0.000 0.994 17 G CA 1.120 46.223 45.100 0.004 0.000 0.637 17 G HN 0.965 nan 8.290 nan 0.000 0.505 18 S N 0.234 115.936 115.700 0.003 0.000 2.428 18 S HA 0.336 4.806 4.470 -0.000 0.000 0.230 18 S C 2.464 177.066 174.600 0.004 0.000 1.014 18 S CA 1.762 59.964 58.200 0.003 0.000 0.957 18 S CB -0.260 62.942 63.200 0.003 0.000 0.784 18 S HN 2.416 nan 8.310 nan 0.000 0.499 19 G N 1.202 110.004 108.800 0.004 0.000 2.148 19 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 19 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 19 G C 0.042 174.944 174.900 0.004 0.000 0.981 19 G CA 0.267 45.369 45.100 0.004 0.000 0.670 19 G HN 0.580 nan 8.290 nan 0.000 0.528 20 R N -0.316 120.186 120.500 0.003 0.000 2.795 20 R HA 0.685 5.025 4.340 -0.000 0.000 0.275 20 R C -0.568 175.734 176.300 0.003 0.000 0.981 20 R CA -0.837 55.265 56.100 0.003 0.000 0.917 20 R CB 1.643 31.945 30.300 0.003 0.000 1.202 20 R HN 0.379 nan 8.270 nan 0.000 0.469 21 E N 1.803 122.005 120.200 0.003 0.000 3.626 21 E HA 0.100 4.450 4.350 -0.000 0.000 0.245 21 E C -0.833 175.769 176.600 0.002 0.000 1.236 21 E CA -0.231 56.170 56.400 0.002 0.000 1.072 21 E CB 0.529 30.230 29.700 0.003 0.000 1.309 21 E HN 0.298 nan 8.360 nan 0.000 0.400 22 E N 2.124 122.326 120.200 0.002 0.000 2.975 22 E HA -0.099 4.251 4.350 -0.000 0.000 0.269 22 E C -1.614 174.987 176.600 0.002 0.000 0.905 22 E CA -0.177 56.224 56.400 0.002 0.000 0.967 22 E CB 0.364 30.065 29.700 0.002 0.000 0.925 22 E HN 0.436 nan 8.360 nan 0.000 0.507 23 P HA 0.172 nan 4.420 nan 0.000 0.254 23 P C -0.257 177.044 177.300 0.002 0.000 1.494 23 P CA 0.156 63.258 63.100 0.002 0.000 0.961 23 P CB 0.730 32.431 31.700 0.002 0.000 1.493 24 E N 1.296 121.498 120.200 0.002 0.000 2.264 24 E HA 0.419 4.769 4.350 -0.000 0.000 0.260 24 E C -2.617 173.985 176.600 0.003 0.000 0.961 24 E CA -2.501 53.901 56.400 0.002 0.000 0.834 24 E CB 0.945 30.646 29.700 0.002 0.000 1.230 24 E HN 0.083 nan 8.360 nan 0.000 0.412 25 P HA 0.015 nan 4.420 nan 0.000 0.271 25 P C 0.198 177.500 177.300 0.004 0.000 1.218 25 P CA -0.342 62.760 63.100 0.004 0.000 0.780 25 P CB 0.551 32.253 31.700 0.004 0.000 0.901 26 C N 5.279 124.582 119.300 0.004 0.000 2.633 26 C HA 0.121 4.581 4.460 -0.000 0.000 0.415 26 C C -1.006 173.987 174.990 0.004 0.000 1.393 26 C CA -1.127 57.893 59.018 0.004 0.000 1.700 26 C CB -1.038 26.704 27.740 0.004 0.000 2.541 26 C HN 0.442 nan 8.230 nan 0.000 0.603 27 P HA -0.040 nan 4.420 nan 0.000 0.226 27 P C 1.316 178.619 177.300 0.005 0.000 1.153 27 P CA 1.154 64.257 63.100 0.005 0.000 0.777 27 P CB -0.029 31.673 31.700 0.004 0.000 0.794 28 K N -0.017 120.386 120.400 0.005 0.000 2.116 28 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 28 K C 1.167 177.771 176.600 0.007 0.000 1.052 28 K CA 1.531 57.822 56.287 0.005 0.000 0.952 28 K CB -0.080 32.423 32.500 0.005 0.000 0.729 28 K HN 0.247 nan 8.250 nan 0.000 0.446 29 C N -0.643 118.661 119.300 0.007 0.000 3.125 29 C HA 0.409 4.869 4.460 -0.000 0.000 0.284 29 C C 0.651 175.645 174.990 0.008 0.000 1.386 29 C CA -0.874 58.148 59.018 0.008 0.000 1.763 29 C CB -0.743 27.002 27.740 0.007 0.000 2.377 29 C HN 0.533 nan 8.230 nan 0.000 0.620 30 L N 1.659 122.887 121.223 0.007 0.000 3.839 30 L HA -0.072 4.268 4.340 -0.000 0.000 0.416 30 L C 1.268 178.142 176.870 0.007 0.000 1.195 30 L CA 1.488 56.332 54.840 0.007 0.000 0.946 30 L CB -1.454 40.610 42.059 0.008 0.000 1.891 30 L HN 1.471 nan 8.230 nan 0.000 0.963 31 G N -1.623 107.181 108.800 0.006 0.000 2.159 31 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.256 31 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.256 31 G C 1.029 175.933 174.900 0.006 0.000 0.977 31 G CA 0.465 45.568 45.100 0.005 0.000 0.652 31 G HN 0.541 nan 8.290 nan 0.000 0.531 32 K N -0.040 120.364 120.400 0.007 0.000 2.361 32 K HA 0.331 4.651 4.320 -0.000 0.000 0.196 32 K C 2.099 178.703 176.600 0.007 0.000 1.039 32 K CA 0.689 56.980 56.287 0.007 0.000 1.001 32 K CB 0.033 32.539 32.500 0.009 0.000 0.795 32 K HN 1.277 nan 8.250 nan 0.000 0.495 33 G N 1.546 110.350 108.800 0.006 0.000 2.184 33 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 33 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 33 G C 0.169 175.072 174.900 0.006 0.000 0.975 33 G CA 0.534 45.638 45.100 0.006 0.000 0.642 33 G HN 0.269 nan 8.290 nan 0.000 0.536 34 V N -1.314 118.604 119.914 0.007 0.000 2.962 34 V HA 0.906 5.026 4.120 -0.000 0.000 0.313 34 V C 0.217 176.316 176.094 0.009 0.000 1.099 34 V CA -1.023 61.282 62.300 0.008 0.000 0.971 34 V CB 2.101 33.929 31.823 0.008 0.000 1.028 34 V HN 1.057 nan 8.190 nan 0.000 0.430 35 I N 0.461 121.036 120.570 0.008 0.000 2.910 35 I HA 0.705 4.875 4.170 -0.000 0.000 0.310 35 I C -0.682 175.441 176.117 0.011 0.000 1.043 35 I CA -1.200 60.106 61.300 0.009 0.000 1.053 35 I CB 2.078 40.082 38.000 0.007 0.000 1.242 35 I HN 0.586 nan 8.210 nan 0.000 0.452 36 L N 2.154 123.384 121.223 0.012 0.000 2.375 36 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 36 L C 0.759 177.635 176.870 0.010 0.000 1.107 36 L CA -0.538 54.311 54.840 0.014 0.000 0.806 36 L CB 1.525 43.597 42.059 0.021 0.000 1.146 36 L HN 0.840 nan 8.230 nan 0.000 0.447 37 T N -1.356 113.204 114.554 0.010 0.000 2.810 37 T HA 0.401 4.751 4.350 -0.000 0.000 0.277 37 T C 1.139 175.842 174.700 0.006 0.000 0.973 37 T CA -0.117 61.986 62.100 0.006 0.000 0.949 37 T CB 1.440 70.311 68.868 0.005 0.000 1.075 37 T HN 0.613 nan 8.240 nan 0.000 0.537 38 A N 0.028 122.849 122.820 0.001 0.000 1.902 38 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 38 A C 2.395 179.980 177.584 0.002 0.000 1.181 38 A CA 2.053 54.089 52.037 -0.002 0.000 0.623 38 A CB -1.310 17.686 19.000 -0.007 0.000 0.818 38 A HN 0.865 nan 8.150 nan 0.000 0.443 39 Q N -0.111 119.691 119.800 0.003 0.000 2.084 39 Q HA -0.022 4.317 4.340 -0.000 0.000 0.202 39 Q C 1.941 177.952 176.000 0.019 0.000 0.978 39 Q CA 2.156 57.962 55.803 0.006 0.000 0.844 39 Q CB -0.974 27.764 28.738 0.001 0.000 0.898 39 Q HN 0.490 nan 8.270 nan 0.000 0.426 40 G N -0.600 108.213 108.800 0.021 0.000 2.418 40 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 40 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 40 G C 1.566 176.495 174.900 0.049 0.000 1.158 40 G CA 0.943 46.063 45.100 0.033 0.000 0.771 40 G HN 0.452 nan 8.290 nan 0.000 0.545 41 S N -0.035 115.689 115.700 0.040 0.000 2.356 41 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 41 S C 2.522 177.172 174.600 0.084 0.000 1.032 41 S CA 2.298 60.528 58.200 0.050 0.000 1.005 41 S CB -0.694 62.515 63.200 0.015 0.000 0.867 41 S HN 0.361 nan 8.310 nan 0.000 0.449 42 T N 2.761 117.350 114.554 0.060 0.000 2.684 42 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 42 T C 1.736 176.529 174.700 0.155 0.000 1.036 42 T CA 1.645 63.795 62.100 0.084 0.000 1.148 42 T CB -0.404 68.482 68.868 0.030 0.000 0.863 42 T HN 0.325 nan 8.240 nan 0.000 0.436 43 L N 0.061 121.354 121.223 0.117 0.000 2.044 43 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 43 L C 2.453 179.454 176.870 0.218 0.000 1.075 43 L CA 0.683 55.615 54.840 0.153 0.000 0.747 43 L CB -0.544 41.567 42.059 0.087 0.000 0.903 43 L HN 0.203 nan 8.230 nan 0.000 0.435 44 L N -0.578 120.738 121.223 0.155 0.000 2.046 44 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 44 L C 2.693 179.645 176.870 0.137 0.000 1.077 44 L CA 1.862 56.778 54.840 0.125 0.000 0.747 44 L CB -0.909 41.205 42.059 0.091 0.000 0.896 44 L HN 0.308 nan 8.230 nan 0.000 0.432 45 H N -1.450 117.670 119.070 0.082 0.000 2.387 45 H HA -0.239 4.317 4.556 -0.000 0.000 0.299 45 H C 2.079 177.463 175.328 0.093 0.000 1.090 45 H CA 2.027 58.112 56.048 0.062 0.000 1.332 45 H CB -0.157 29.642 29.762 0.061 0.000 1.386 45 H HN 0.481 nan 8.280 nan 0.000 0.516 46 F N 1.442 121.431 119.950 0.065 0.000 2.084 46 F HA -0.181 4.346 4.527 -0.000 0.000 0.296 46 F C 2.321 178.158 175.800 0.061 0.000 1.111 46 F CA 1.098 59.140 58.000 0.071 0.000 1.224 46 F CB -0.491 38.573 39.000 0.106 0.000 0.991 46 F HN 0.023 nan 8.300 nan 0.000 0.471 47 I N 0.951 121.489 120.570 -0.054 0.000 2.127 47 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 47 I C 2.325 178.314 176.117 -0.213 0.000 1.075 47 I CA 1.546 62.745 61.300 -0.169 0.000 1.334 47 I CB -1.536 36.467 38.000 0.005 0.000 1.040 47 I HN 0.226 nan 8.210 nan 0.000 0.405 48 K N 0.649 120.948 120.400 -0.168 0.000 2.074 48 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 48 K C 2.171 178.544 176.600 -0.379 0.000 1.048 48 K CA 1.588 57.754 56.287 -0.202 0.000 0.926 48 K CB -0.166 32.246 32.500 -0.147 0.000 0.713 48 K HN 0.245 nan 8.250 nan 0.000 0.444 49 K N 0.255 120.351 120.400 -0.507 0.000 2.057 49 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 49 K C 1.612 177.658 176.600 -0.924 0.000 1.049 49 K CA 1.334 57.181 56.287 -0.732 0.000 0.931 49 K CB 0.057 32.108 32.500 -0.747 0.000 0.714 49 K HN 0.330 nan 8.250 nan 0.000 0.440 50 H N -0.966 117.755 119.070 -0.582 0.000 2.539 50 H HA 0.131 4.687 4.556 -0.000 0.000 0.269 50 H C 1.190 176.340 175.328 -0.296 0.000 0.980 50 H CA 0.669 56.445 56.048 -0.454 0.000 1.152 50 H CB 0.640 30.093 29.762 -0.514 0.000 1.407 50 H HN 0.222 nan 8.280 nan 0.000 0.564 51 I N -0.984 119.460 120.570 -0.211 0.000 4.338 51 I HA -0.009 4.161 4.170 -0.000 0.000 0.329 51 I C 0.636 176.758 176.117 0.009 0.000 1.378 51 I CA 0.037 61.301 61.300 -0.059 0.000 1.170 51 I CB 0.402 38.368 38.000 -0.056 0.000 1.206 51 I HN 0.080 nan 8.210 nan 0.000 0.432 52 H N 1.040 120.044 119.070 -0.111 0.000 5.238 52 H HA -0.318 4.237 4.556 -0.000 0.000 0.064 52 H C 1.001 176.288 175.328 -0.067 0.000 0.500 52 H CA 2.444 58.435 56.048 -0.096 0.000 1.128 52 H CB -0.534 29.179 29.762 -0.081 0.000 0.870 52 H HN 0.578 nan 8.280 nan 0.000 0.771 53 E N 0.000 120.243 120.200 0.071 0.000 0.000 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 53 E CA 0.000 56.416 56.400 0.027 0.000 0.000 53 E CB 0.000 29.715 29.700 0.026 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000