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 2xtg_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.846 122.250 120.400 0.006 0.000 2.430 2 K HA 0.164 4.484 4.320 0.000 0.000 0.280 2 K C -0.497 176.113 176.600 0.017 0.000 1.063 2 K CA 0.143 56.433 56.287 0.005 0.000 1.071 2 K CB 0.382 32.880 32.500 -0.004 0.000 0.899 2 K HN 0.366 nan 8.250 nan 0.000 0.473 3 R N 1.086 121.603 120.500 0.029 0.000 2.553 3 R HA 0.036 4.376 4.340 0.000 0.000 0.263 3 R C 1.591 177.929 176.300 0.064 0.000 1.066 3 R CA -0.251 55.879 56.100 0.050 0.000 1.135 3 R CB 0.454 30.794 30.300 0.067 0.000 1.148 3 R HN 0.764 nan 8.270 nan 0.000 0.558 4 T N 0.331 114.938 114.554 0.089 0.000 2.592 4 T HA -0.207 4.143 4.350 0.000 0.000 0.267 4 T C 0.369 175.164 174.700 0.159 0.000 1.060 4 T CA 1.131 63.301 62.100 0.116 0.000 1.167 4 T CB -0.125 68.822 68.868 0.133 0.000 0.863 4 T HN 0.565 nan 8.240 nan 0.000 0.431 5 W N 3.224 124.529 121.300 0.008 0.000 2.497 5 W HA 0.308 4.968 4.660 -0.000 0.000 0.354 5 W C -0.884 175.641 176.519 0.010 0.000 1.111 5 W CA -0.823 56.528 57.345 0.010 0.000 1.510 5 W CB 0.125 29.588 29.460 0.006 0.000 1.466 5 W HN 0.361 nan 8.180 nan 0.000 0.409 6 Q N 7.671 127.103 119.800 -0.612 0.000 2.506 6 Q HA 0.232 4.572 4.340 0.000 0.000 0.242 6 Q C -1.740 173.722 176.000 -0.896 0.000 1.060 6 Q CA -1.652 53.802 55.803 -0.581 0.000 0.826 6 Q CB 1.054 29.619 28.738 -0.289 0.000 1.169 6 Q HN 0.387 nan 8.270 nan 0.000 0.521 7 P HA 0.017 nan 4.420 nan 0.000 0.269 7 P C -0.529 176.558 177.300 -0.355 0.000 1.211 7 P CA 0.056 62.696 63.100 -0.767 0.000 0.781 7 P CB 1.030 32.583 31.700 -0.246 0.000 0.877 8 N N 0.309 118.889 118.700 -0.199 0.000 2.666 8 N HA 0.083 4.823 4.740 0.000 0.000 0.260 8 N C 0.779 176.285 175.510 -0.006 0.000 1.077 8 N CA -0.600 52.395 53.050 -0.091 0.000 1.026 8 N CB 1.175 39.600 38.487 -0.102 0.000 1.653 8 N HN 0.150 nan 8.380 nan 0.000 0.533 9 R N 1.494 122.004 120.500 0.017 0.000 2.062 9 R HA -0.058 4.282 4.340 0.000 0.000 0.231 9 R C 2.169 178.495 176.300 0.044 0.000 1.136 9 R CA 1.148 57.276 56.100 0.046 0.000 0.948 9 R CB -0.149 30.173 30.300 0.038 0.000 0.845 9 R HN 0.543 nan 8.270 nan 0.000 0.430 10 R N 1.451 121.963 120.500 0.021 0.000 2.080 10 R HA -0.230 4.110 4.340 0.000 0.000 0.236 10 R C 2.142 178.456 176.300 0.023 0.000 1.137 10 R CA 2.096 58.208 56.100 0.019 0.000 0.943 10 R CB -0.111 30.192 30.300 0.005 0.000 0.846 10 R HN -0.074 nan 8.270 nan 0.000 0.431 11 K N 0.741 121.149 120.400 0.014 0.000 1.991 11 K HA -0.185 4.135 4.320 0.000 0.000 0.212 11 K C 2.173 178.809 176.600 0.060 0.000 1.049 11 K CA 2.088 58.385 56.287 0.017 0.000 0.932 11 K CB -0.412 32.087 32.500 -0.002 0.000 0.717 11 K HN 0.137 nan 8.250 nan 0.000 0.441 12 R N -0.403 120.164 120.500 0.113 0.000 2.134 12 R HA -0.218 4.122 4.340 0.000 0.000 0.248 12 R C 2.118 178.529 176.300 0.185 0.000 1.143 12 R CA 2.024 58.253 56.100 0.214 0.000 0.957 12 R CB -0.586 29.848 30.300 0.224 0.000 0.867 12 R HN 0.381 nan 8.270 nan 0.000 0.441 13 A N 0.449 123.341 122.820 0.120 0.000 1.872 13 A HA -0.103 4.217 4.320 0.000 0.000 0.214 13 A C 1.939 179.564 177.584 0.069 0.000 1.187 13 A CA 1.325 53.423 52.037 0.102 0.000 0.614 13 A CB -0.298 18.750 19.000 0.081 0.000 0.826 13 A HN 0.278 nan 8.150 nan 0.000 0.442 14 K N -0.851 119.573 120.400 0.041 0.000 2.280 14 K HA -0.078 4.242 4.320 0.000 0.000 0.202 14 K C 1.773 178.358 176.600 -0.025 0.000 1.047 14 K CA 1.558 57.853 56.287 0.014 0.000 0.942 14 K CB -0.135 32.367 32.500 0.004 0.000 0.739 14 K HN 0.495 nan 8.250 nan 0.000 0.457 15 T N -0.685 113.833 114.554 -0.061 0.000 2.904 15 T HA 0.010 4.360 4.350 0.000 0.000 0.243 15 T C 1.319 175.826 174.700 -0.321 0.000 1.024 15 T CA 0.667 62.629 62.100 -0.230 0.000 1.158 15 T CB 0.042 68.692 68.868 -0.364 0.000 0.867 15 T HN 0.257 nan 8.240 nan 0.000 0.429 16 H N 0.242 119.345 119.070 0.054 0.000 2.648 16 H HA 0.351 4.907 4.556 0.000 0.000 0.265 16 H C 1.491 176.853 175.328 0.056 0.000 0.961 16 H CA -0.119 55.958 56.048 0.049 0.000 1.185 16 H CB -0.267 29.530 29.762 0.057 0.000 1.449 16 H HN 0.321 nan 8.280 nan 0.000 0.523 17 G N 0.637 109.525 108.800 0.147 0.000 2.902 17 G HA2 -0.152 3.808 3.960 0.000 0.000 0.240 17 G HA3 -0.152 3.808 3.960 0.000 0.000 0.240 17 G C 0.785 175.779 174.900 0.157 0.000 1.244 17 G CA -0.141 45.049 45.100 0.151 0.000 0.862 17 G HN 0.205 nan 8.290 nan 0.000 0.603 18 F N 0.835 120.812 119.950 0.045 0.000 1.997 18 F HA -0.136 4.391 4.527 0.000 0.000 0.296 18 F C 2.998 178.814 175.800 0.027 0.000 1.160 18 F CA 2.180 60.202 58.000 0.036 0.000 1.176 18 F CB -0.218 38.799 39.000 0.029 0.000 0.964 18 F HN 0.432 nan 8.300 nan 0.000 0.484 19 R N 0.259 120.932 120.500 0.288 0.000 2.211 19 R HA -0.189 4.151 4.340 0.000 0.000 0.240 19 R C 2.266 178.568 176.300 0.003 0.000 1.144 19 R CA 0.959 57.138 56.100 0.132 0.000 0.992 19 R CB -0.834 29.562 30.300 0.161 0.000 0.869 19 R HN 0.464 nan 8.270 nan 0.000 0.462 20 A N 1.424 124.250 122.820 0.011 0.000 1.835 20 A HA -0.164 4.156 4.320 0.000 0.000 0.215 20 A C 1.971 179.516 177.584 -0.065 0.000 1.199 20 A CA 1.191 53.215 52.037 -0.020 0.000 0.615 20 A CB -0.279 18.713 19.000 -0.013 0.000 0.838 20 A HN 0.097 nan 8.150 nan 0.000 0.444 21 R N -0.842 119.599 120.500 -0.098 0.000 2.105 21 R HA -0.064 4.276 4.340 0.000 0.000 0.239 21 R C 1.840 178.038 176.300 -0.170 0.000 1.135 21 R CA 1.191 57.216 56.100 -0.125 0.000 0.967 21 R CB -0.874 29.334 30.300 -0.154 0.000 0.861 21 R HN 0.462 nan 8.270 nan 0.000 0.442 22 M N 0.565 120.007 119.600 -0.263 0.000 2.530 22 M HA -0.112 4.368 4.480 0.000 0.000 0.261 22 M C 1.681 177.916 176.300 -0.108 0.000 1.067 22 M CA 1.308 56.464 55.300 -0.240 0.000 1.071 22 M CB -0.576 31.845 32.600 -0.298 0.000 1.405 22 M HN 0.131 nan 8.290 nan 0.000 0.478 23 R N -1.267 119.186 120.500 -0.078 0.000 2.103 23 R HA 0.067 4.407 4.340 0.000 0.000 0.212 23 R C 1.064 177.340 176.300 -0.039 0.000 1.107 23 R CA 0.458 56.532 56.100 -0.043 0.000 1.025 23 R CB -0.273 30.010 30.300 -0.029 0.000 0.929 23 R HN 0.250 nan 8.270 nan 0.000 0.456 24 T N 3.703 118.232 114.554 -0.042 0.000 2.870 24 T HA 0.098 4.448 4.350 0.000 0.000 0.300 24 T C -1.830 172.850 174.700 -0.034 0.000 0.989 24 T CA -1.796 60.284 62.100 -0.032 0.000 1.139 24 T CB 1.152 70.003 68.868 -0.029 0.000 0.920 24 T HN 0.019 nan 8.240 nan 0.000 0.537 25 P HA 0.111 nan 4.420 nan 0.000 0.250 25 P C 0.872 178.160 177.300 -0.021 0.000 1.239 25 P CA 0.431 63.518 63.100 -0.022 0.000 0.756 25 P CB -0.258 31.433 31.700 -0.015 0.000 1.013 26 G N -0.333 108.453 108.800 -0.023 0.000 2.826 26 G HA2 0.093 4.054 3.960 0.000 0.000 0.197 26 G HA3 0.093 4.054 3.960 0.000 0.000 0.197 26 G C 1.636 176.522 174.900 -0.024 0.000 1.072 26 G CA 0.500 45.589 45.100 -0.018 0.000 0.733 26 G HN 0.273 nan 8.290 nan 0.000 0.674 27 G N 0.842 109.623 108.800 -0.032 0.000 2.450 27 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 27 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 27 G C 1.791 176.653 174.900 -0.064 0.000 1.130 27 G CA 0.817 45.891 45.100 -0.043 0.000 0.760 27 G HN 0.375 nan 8.290 nan 0.000 0.557 28 R N 0.014 120.474 120.500 -0.066 0.000 2.092 28 R HA 0.024 4.364 4.340 0.000 0.000 0.231 28 R C 2.566 178.838 176.300 -0.046 0.000 1.119 28 R CA 1.119 57.175 56.100 -0.073 0.000 0.970 28 R CB -0.163 30.102 30.300 -0.058 0.000 0.864 28 R HN 0.272 nan 8.270 nan 0.000 0.440 29 K N 0.141 120.523 120.400 -0.030 0.000 2.148 29 K HA -0.061 4.259 4.320 0.000 0.000 0.204 29 K C 1.933 178.525 176.600 -0.013 0.000 1.050 29 K CA 0.995 57.272 56.287 -0.017 0.000 0.942 29 K CB 0.128 32.621 32.500 -0.012 0.000 0.724 29 K HN 0.033 nan 8.250 nan 0.000 0.446 30 V N 1.665 121.570 119.914 -0.016 0.000 2.515 30 V HA -0.206 3.914 4.120 0.000 0.000 0.250 30 V C 2.137 178.227 176.094 -0.006 0.000 1.058 30 V CA 1.379 63.675 62.300 -0.007 0.000 1.064 30 V CB -0.363 31.458 31.823 -0.003 0.000 0.675 30 V HN 0.254 nan 8.190 nan 0.000 0.461 31 L N -0.153 121.056 121.223 -0.023 0.000 2.072 31 L HA -0.124 4.216 4.340 0.000 0.000 0.205 31 L C 2.544 179.416 176.870 0.003 0.000 1.079 31 L CA 1.642 56.473 54.840 -0.016 0.000 0.752 31 L CB -0.517 41.508 42.059 -0.057 0.000 0.906 31 L HN 0.248 nan 8.230 nan 0.000 0.436 32 K N 0.113 120.511 120.400 -0.003 0.000 2.280 32 K HA -0.146 4.174 4.320 0.000 0.000 0.202 32 K C 2.190 178.796 176.600 0.011 0.000 1.047 32 K CA 1.004 57.294 56.287 0.005 0.000 0.942 32 K CB 0.146 32.646 32.500 0.000 0.000 0.739 32 K HN 0.223 nan 8.250 nan 0.000 0.457 33 R N -0.304 120.202 120.500 0.009 0.000 2.080 33 R HA 0.057 4.397 4.340 0.000 0.000 0.222 33 R C 2.297 178.609 176.300 0.020 0.000 1.107 33 R CA 0.724 56.831 56.100 0.012 0.000 0.980 33 R CB 0.004 30.309 30.300 0.008 0.000 0.879 33 R HN 0.117 nan 8.270 nan 0.000 0.439 34 R N 0.285 120.800 120.500 0.024 0.000 2.120 34 R HA -0.083 4.257 4.340 0.000 0.000 0.234 34 R C 2.283 178.612 176.300 0.050 0.000 1.123 34 R CA 1.253 57.376 56.100 0.037 0.000 0.975 34 R CB -0.094 30.231 30.300 0.041 0.000 0.866 34 R HN 0.173 nan 8.270 nan 0.000 0.446 35 R N 0.358 120.885 120.500 0.044 0.000 2.064 35 R HA -0.171 4.169 4.340 0.000 0.000 0.228 35 R C 2.425 178.751 176.300 0.043 0.000 1.144 35 R CA 1.606 57.735 56.100 0.047 0.000 0.932 35 R CB -0.413 29.910 30.300 0.038 0.000 0.833 35 R HN 0.268 nan 8.270 nan 0.000 0.429 36 Q N 1.263 121.083 119.800 0.032 0.000 2.152 36 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 36 Q C 1.870 177.889 176.000 0.033 0.000 0.985 36 Q CA 1.723 57.543 55.803 0.028 0.000 0.863 36 Q CB 0.014 28.764 28.738 0.020 0.000 0.904 36 Q HN 0.146 nan 8.270 nan 0.000 0.422 37 K N -0.487 119.933 120.400 0.034 0.000 2.504 37 K HA -0.014 4.306 4.320 0.000 0.000 0.195 37 K C 0.189 176.823 176.600 0.058 0.000 1.036 37 K CA 0.701 57.009 56.287 0.036 0.000 0.984 37 K CB -0.201 32.314 32.500 0.026 0.000 0.788 37 K HN 0.390 nan 8.250 nan 0.000 0.488 38 G N 2.463 111.306 108.800 0.073 0.000 2.415 38 G HA2 -0.243 3.717 3.960 0.000 0.000 0.283 38 G HA3 -0.243 3.717 3.960 0.000 0.000 0.283 38 G C -0.662 174.344 174.900 0.177 0.000 1.014 38 G CA -0.024 45.144 45.100 0.113 0.000 1.323 38 G HN 0.208 nan 8.290 nan 0.000 0.502 39 R N -0.537 120.063 120.500 0.166 0.000 2.500 39 R HA 0.389 4.729 4.340 0.000 0.000 0.277 39 R C 0.859 177.374 176.300 0.359 0.000 1.026 39 R CA -0.764 55.455 56.100 0.200 0.000 1.058 39 R CB 0.612 30.977 30.300 0.108 0.000 1.078 39 R HN 0.412 nan 8.270 nan 0.000 0.509 40 W N 1.269 122.573 121.300 0.006 0.000 2.584 40 W HA 0.025 4.685 4.660 0.000 0.000 0.264 40 W C 0.208 176.734 176.519 0.012 0.000 1.264 40 W CA 0.259 57.609 57.345 0.007 0.000 1.306 40 W CB 0.008 29.470 29.460 0.002 0.000 1.110 40 W HN 0.243 nan 8.180 nan 0.000 0.606 41 R N -0.463 120.177 120.500 0.233 0.000 2.628 41 R HA 0.412 4.753 4.340 0.000 0.000 0.288 41 R C 0.319 176.688 176.300 0.115 0.000 0.980 41 R CA -0.418 55.770 56.100 0.146 0.000 0.891 41 R CB 1.183 31.552 30.300 0.115 0.000 1.188 41 R HN -0.126 nan 8.270 nan 0.000 0.450 42 L N -0.171 121.119 121.223 0.113 0.000 2.537 42 L HA 0.305 4.645 4.340 0.000 0.000 0.224 42 L C -0.072 176.855 176.870 0.095 0.000 1.065 42 L CA 0.525 55.425 54.840 0.100 0.000 0.860 42 L CB 0.652 42.780 42.059 0.115 0.000 1.086 42 L HN 0.586 nan 8.230 nan 0.000 0.482 43 T N 0.116 114.741 114.554 0.119 0.000 2.861 43 T HA 0.420 4.771 4.350 0.000 0.000 0.287 43 T C -2.426 172.332 174.700 0.098 0.000 1.003 43 T CA -1.245 60.926 62.100 0.119 0.000 0.977 43 T CB 1.811 70.784 68.868 0.176 0.000 0.996 43 T HN -0.226 nan 8.240 nan 0.000 0.448 44 P HA 0.205 nan 4.420 nan 0.000 0.261 44 P C -0.676 176.668 177.300 0.074 0.000 1.165 44 P CA 0.019 63.150 63.100 0.052 0.000 0.759 44 P CB 0.199 31.922 31.700 0.039 0.000 0.772 45 A N 3.016 125.872 122.820 0.059 0.000 2.322 45 A HA 0.578 4.898 4.320 0.000 0.000 0.269 45 A C -0.033 177.591 177.584 0.067 0.000 1.094 45 A CA -0.075 51.999 52.037 0.062 0.000 0.807 45 A CB 0.454 19.485 19.000 0.052 0.000 1.047 45 A HN 0.386 nan 8.150 nan 0.000 0.487 46 V N 1.007 120.959 119.914 0.064 0.000 3.130 46 V HA 0.802 4.922 4.120 0.000 0.000 0.308 46 V C -0.517 175.607 176.094 0.050 0.000 1.413 46 V CA -0.866 61.474 62.300 0.066 0.000 1.053 46 V CB 2.239 34.109 31.823 0.079 0.000 1.075 46 V HN 1.274 nan 8.190 nan 0.000 0.465 47 R N 0.711 121.239 120.500 0.047 0.000 2.709 47 R HA 0.712 5.052 4.340 0.000 0.000 0.270 47 R C -1.876 174.443 176.300 0.031 0.000 1.038 47 R CA -1.087 55.034 56.100 0.035 0.000 0.872 47 R CB 2.176 32.495 30.300 0.031 0.000 1.259 47 R HN 0.727 nan 8.270 nan 0.000 0.473 48 K N 0.000 120.414 120.400 0.024 0.000 2.780 48 K HA 0.000 4.320 4.320 0.000 0.000 0.191 48 K CA 0.000 56.299 56.287 0.020 0.000 0.838 48 K CB 0.000 32.511 32.500 0.019 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543