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_b 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 V N 0.998 120.911 119.914 -0.002 0.000 2.427 2 V HA 0.029 4.149 4.120 -0.000 0.000 0.248 2 V C 0.941 177.033 176.094 -0.002 0.000 1.051 2 V CA 1.477 63.775 62.300 -0.003 0.000 1.048 2 V CB -0.311 31.508 31.823 -0.006 0.000 0.666 2 V HN 0.641 nan 8.190 nan 0.000 0.456 3 I N 0.223 120.792 120.570 -0.000 0.000 2.448 3 I HA 0.587 4.757 4.170 -0.000 0.000 0.281 3 I C -0.027 176.093 176.117 0.004 0.000 1.027 3 I CA -0.278 61.023 61.300 0.002 0.000 1.111 3 I CB 1.396 39.398 38.000 0.003 0.000 1.236 3 I HN 0.124 nan 8.210 nan 0.000 0.452 4 A N 4.165 126.988 122.820 0.004 0.000 2.261 4 A HA 0.549 4.869 4.320 -0.000 0.000 0.323 4 A C 1.145 178.733 177.584 0.008 0.000 1.107 4 A CA -0.299 51.741 52.037 0.005 0.000 0.883 4 A CB 0.713 19.715 19.000 0.004 0.000 1.251 4 A HN 0.673 nan 8.150 nan 0.000 0.502 5 T N 0.418 114.976 114.554 0.008 0.000 2.720 5 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 5 T C 0.920 175.626 174.700 0.009 0.000 1.037 5 T CA 2.225 64.331 62.100 0.009 0.000 1.144 5 T CB -0.367 68.506 68.868 0.009 0.000 0.864 5 T HN 0.664 nan 8.240 nan 0.000 0.444 6 D N 1.017 121.421 120.400 0.007 0.000 2.350 6 D HA -0.034 4.606 4.640 -0.000 0.000 0.216 6 D C 1.429 177.733 176.300 0.007 0.000 0.968 6 D CA 0.597 54.601 54.000 0.007 0.000 0.894 6 D CB -0.244 40.559 40.800 0.005 0.000 0.909 6 D HN 0.353 nan 8.370 nan 0.000 0.520 7 D N -0.628 119.777 120.400 0.007 0.000 2.349 7 D HA 0.071 4.711 4.640 -0.000 0.000 0.215 7 D C 1.862 178.168 176.300 0.010 0.000 1.016 7 D CA 0.187 54.191 54.000 0.007 0.000 0.870 7 D CB 0.499 41.302 40.800 0.005 0.000 0.917 7 D HN 0.274 nan 8.370 nan 0.000 0.524 8 L N -0.105 121.125 121.223 0.013 0.000 2.500 8 L HA 0.226 4.566 4.340 -0.000 0.000 0.219 8 L C 0.763 177.644 176.870 0.018 0.000 1.057 8 L CA 0.194 55.044 54.840 0.018 0.000 0.854 8 L CB 0.377 42.448 42.059 0.020 0.000 1.078 8 L HN -0.051 nan 8.230 nan 0.000 0.480 9 E N -0.575 119.634 120.200 0.015 0.000 2.437 9 E HA 0.505 4.855 4.350 -0.000 0.000 0.280 9 E C -1.189 175.418 176.600 0.011 0.000 1.044 9 E CA -0.818 55.590 56.400 0.014 0.000 0.826 9 E CB 2.085 31.794 29.700 0.015 0.000 1.358 9 E HN -0.084 nan 8.360 nan 0.000 0.459 10 T N -1.630 112.930 114.554 0.010 0.000 2.900 10 T HA 0.388 4.738 4.350 -0.000 0.000 0.303 10 T C -0.240 174.464 174.700 0.008 0.000 1.142 10 T CA -0.799 61.306 62.100 0.008 0.000 1.007 10 T CB 1.426 70.298 68.868 0.007 0.000 1.156 10 T HN 0.368 nan 8.240 nan 0.000 0.490 11 T N 1.938 116.496 114.554 0.007 0.000 2.871 11 T HA 0.082 4.432 4.350 -0.000 0.000 0.296 11 T C 0.831 175.535 174.700 0.006 0.000 0.998 11 T CA -0.105 61.999 62.100 0.006 0.000 1.162 11 T CB -0.491 68.380 68.868 0.005 0.000 0.947 11 T HN 0.966 nan 8.240 nan 0.000 0.536 12 C N 8.971 128.275 119.300 0.006 0.000 2.638 12 C HA 0.165 4.625 4.460 -0.000 0.000 0.410 12 C C -0.326 174.667 174.990 0.005 0.000 1.404 12 C CA -1.747 57.275 59.018 0.006 0.000 1.651 12 C CB -0.022 27.722 27.740 0.007 0.000 2.495 12 C HN 0.692 nan 8.230 nan 0.000 0.606 13 P HA -0.066 nan 4.420 nan 0.000 0.219 13 P C 0.913 178.216 177.300 0.004 0.000 1.150 13 P CA 1.514 64.616 63.100 0.004 0.000 0.814 13 P CB 0.014 31.716 31.700 0.004 0.000 0.787 14 N N 0.245 118.948 118.700 0.004 0.000 2.244 14 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 14 N C 1.626 177.138 175.510 0.004 0.000 1.016 14 N CA 1.521 54.574 53.050 0.004 0.000 0.866 14 N CB -0.909 37.580 38.487 0.004 0.000 0.980 14 N HN 0.387 nan 8.380 nan 0.000 0.430 15 C N -2.154 117.148 119.300 0.004 0.000 3.491 15 C HA 0.450 4.910 4.460 -0.000 0.000 0.298 15 C C 0.486 175.478 174.990 0.004 0.000 1.424 15 C CA -0.786 58.234 59.018 0.004 0.000 1.772 15 C CB -0.751 26.992 27.740 0.004 0.000 2.447 15 C HN 0.178 nan 8.230 nan 0.000 0.670 16 N N 1.309 120.011 118.700 0.004 0.000 2.732 16 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 16 N C 1.091 176.603 175.510 0.004 0.000 1.097 16 N CA 2.472 55.524 53.050 0.004 0.000 0.812 16 N CB -1.623 36.866 38.487 0.003 0.000 1.148 16 N HN 1.526 nan 8.380 nan 0.000 0.572 17 G N -2.883 105.919 108.800 0.004 0.000 2.255 17 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.196 17 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.196 17 G C 0.965 175.867 174.900 0.004 0.000 0.998 17 G CA 1.012 46.115 45.100 0.005 0.000 0.656 17 G HN 0.990 nan 8.290 nan 0.000 0.490 18 S N 0.298 116.000 115.700 0.004 0.000 2.383 18 S HA 0.327 4.797 4.470 -0.000 0.000 0.227 18 S C 2.408 177.010 174.600 0.004 0.000 1.026 18 S CA 1.819 60.021 58.200 0.004 0.000 0.981 18 S CB -0.370 62.832 63.200 0.003 0.000 0.818 18 S HN 2.400 nan 8.310 nan 0.000 0.472 19 G N 1.370 110.173 108.800 0.005 0.000 2.147 19 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 19 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 19 G C 0.008 174.911 174.900 0.004 0.000 1.005 19 G CA 0.183 45.286 45.100 0.005 0.000 0.713 19 G HN 0.571 nan 8.290 nan 0.000 0.515 20 R N -0.443 120.060 120.500 0.004 0.000 2.837 20 R HA 0.710 5.050 4.340 -0.000 0.000 0.271 20 R C -0.377 175.925 176.300 0.003 0.000 0.993 20 R CA -0.817 55.285 56.100 0.004 0.000 0.931 20 R CB 1.629 31.930 30.300 0.003 0.000 1.206 20 R HN 0.371 nan 8.270 nan 0.000 0.474 21 E N 1.697 121.899 120.200 0.003 0.000 3.990 21 E HA 0.079 4.429 4.350 -0.000 0.000 0.246 21 E C -0.867 175.734 176.600 0.003 0.000 1.179 21 E CA -0.169 56.233 56.400 0.003 0.000 1.287 21 E CB 0.462 30.164 29.700 0.003 0.000 1.241 21 E HN 0.341 nan 8.360 nan 0.000 0.406 22 E N 1.602 121.804 120.200 0.002 0.000 3.513 22 E HA -0.142 4.208 4.350 -0.000 0.000 0.295 22 E C -1.643 174.958 176.600 0.002 0.000 0.838 22 E CA 0.216 56.617 56.400 0.002 0.000 0.995 22 E CB 0.262 29.963 29.700 0.002 0.000 0.968 22 E HN 0.416 nan 8.360 nan 0.000 0.532 23 P HA 0.146 nan 4.420 nan 0.000 0.261 23 P C -0.081 177.221 177.300 0.002 0.000 1.352 23 P CA 0.218 63.319 63.100 0.002 0.000 0.891 23 P CB 0.735 32.436 31.700 0.002 0.000 1.383 24 E N 1.354 121.555 120.200 0.002 0.000 2.284 24 E HA 0.425 4.775 4.350 -0.000 0.000 0.255 24 E C -2.511 174.091 176.600 0.003 0.000 1.052 24 E CA -2.293 54.108 56.400 0.002 0.000 0.904 24 E CB 0.225 29.926 29.700 0.002 0.000 1.217 24 E HN 0.107 nan 8.360 nan 0.000 0.438 25 P HA 0.107 nan 4.420 nan 0.000 0.288 25 P C -0.052 177.251 177.300 0.004 0.000 1.267 25 P CA -0.504 62.598 63.100 0.004 0.000 0.815 25 P CB 0.753 32.455 31.700 0.004 0.000 0.989 26 C N 6.078 125.381 119.300 0.004 0.000 2.616 26 C HA 0.077 4.537 4.460 -0.000 0.000 0.402 26 C C -1.011 173.982 174.990 0.005 0.000 1.436 26 C CA -0.975 58.045 59.018 0.005 0.000 1.521 26 C CB -1.389 26.354 27.740 0.005 0.000 2.413 26 C HN 0.433 nan 8.230 nan 0.000 0.617 27 P HA -0.047 nan 4.420 nan 0.000 0.234 27 P C 1.230 178.534 177.300 0.007 0.000 1.167 27 P CA 1.048 64.151 63.100 0.006 0.000 0.763 27 P CB -0.019 31.684 31.700 0.005 0.000 0.835 28 K N 0.054 120.458 120.400 0.007 0.000 2.099 28 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 28 K C 1.409 178.015 176.600 0.009 0.000 1.047 28 K CA 1.515 57.806 56.287 0.007 0.000 0.963 28 K CB -0.161 32.343 32.500 0.007 0.000 0.759 28 K HN 0.232 nan 8.250 nan 0.000 0.451 29 C N -0.109 119.196 119.300 0.008 0.000 3.038 29 C HA 0.398 4.857 4.460 -0.000 0.000 0.279 29 C C 0.807 175.802 174.990 0.009 0.000 1.276 29 C CA -0.732 58.292 59.018 0.009 0.000 1.697 29 C CB -0.764 26.981 27.740 0.009 0.000 2.032 29 C HN 0.614 nan 8.230 nan 0.000 0.636 30 L N 1.454 122.682 121.223 0.008 0.000 3.843 30 L HA -0.058 4.282 4.340 -0.000 0.000 0.411 30 L C 1.136 178.010 176.870 0.007 0.000 1.205 30 L CA 1.334 56.178 54.840 0.008 0.000 0.945 30 L CB -1.572 40.492 42.059 0.009 0.000 1.929 30 L HN 1.437 nan 8.230 nan 0.000 0.934 31 G N -1.466 107.338 108.800 0.007 0.000 2.179 31 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.260 31 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.260 31 G C 1.039 175.943 174.900 0.006 0.000 0.977 31 G CA 0.484 45.588 45.100 0.006 0.000 0.641 31 G HN 0.556 nan 8.290 nan 0.000 0.533 32 K N 0.125 120.529 120.400 0.008 0.000 2.296 32 K HA 0.301 4.621 4.320 -0.000 0.000 0.200 32 K C 2.029 178.633 176.600 0.008 0.000 1.048 32 K CA 0.783 57.075 56.287 0.008 0.000 0.966 32 K CB -0.154 32.352 32.500 0.010 0.000 0.754 32 K HN 1.326 nan 8.250 nan 0.000 0.466 33 G N 1.314 110.119 108.800 0.007 0.000 2.148 33 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 33 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 33 G C 0.019 174.923 174.900 0.007 0.000 0.981 33 G CA 0.436 45.540 45.100 0.007 0.000 0.670 33 G HN 0.271 nan 8.290 nan 0.000 0.528 34 V N -2.235 117.685 119.914 0.009 0.000 3.216 34 V HA 0.886 5.006 4.120 -0.000 0.000 0.302 34 V C 0.005 176.106 176.094 0.011 0.000 1.286 34 V CA -1.049 61.256 62.300 0.010 0.000 1.048 34 V CB 2.119 33.948 31.823 0.010 0.000 1.081 34 V HN 1.143 nan 8.190 nan 0.000 0.442 35 I N -0.164 120.413 120.570 0.011 0.000 2.740 35 I HA 0.716 4.886 4.170 -0.000 0.000 0.303 35 I C -0.732 175.394 176.117 0.015 0.000 1.044 35 I CA -1.125 60.183 61.300 0.013 0.000 1.064 35 I CB 2.152 40.158 38.000 0.011 0.000 1.249 35 I HN 0.627 nan 8.210 nan 0.000 0.433 36 L N 3.096 124.330 121.223 0.018 0.000 2.395 36 L HA 0.382 4.722 4.340 -0.000 0.000 0.269 36 L C 0.930 177.811 176.870 0.017 0.000 1.133 36 L CA -0.315 54.538 54.840 0.021 0.000 0.812 36 L CB 1.378 43.455 42.059 0.029 0.000 1.125 36 L HN 0.837 nan 8.230 nan 0.000 0.452 37 T N -1.191 113.373 114.554 0.017 0.000 2.849 37 T HA 0.429 4.779 4.350 -0.000 0.000 0.276 37 T C 1.077 175.785 174.700 0.013 0.000 0.971 37 T CA -0.156 61.951 62.100 0.012 0.000 0.949 37 T CB 1.435 70.309 68.868 0.011 0.000 1.093 37 T HN 0.599 nan 8.240 nan 0.000 0.545 38 A N -0.101 122.724 122.820 0.008 0.000 1.930 38 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 38 A C 2.361 179.951 177.584 0.010 0.000 1.175 38 A CA 1.861 53.901 52.037 0.005 0.000 0.627 38 A CB -1.167 17.832 19.000 -0.001 0.000 0.815 38 A HN 0.842 nan 8.150 nan 0.000 0.443 39 Q N -0.029 119.777 119.800 0.010 0.000 2.083 39 Q HA 0.023 4.363 4.340 -0.000 0.000 0.198 39 Q C 1.933 177.949 176.000 0.026 0.000 0.969 39 Q CA 2.092 57.902 55.803 0.012 0.000 0.838 39 Q CB -1.010 27.732 28.738 0.007 0.000 0.900 39 Q HN 0.441 nan 8.270 nan 0.000 0.436 40 G N -0.460 108.357 108.800 0.029 0.000 2.422 40 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 40 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 40 G C 1.570 176.506 174.900 0.059 0.000 1.146 40 G CA 0.963 46.087 45.100 0.041 0.000 0.769 40 G HN 0.456 nan 8.290 nan 0.000 0.547 41 S N -0.192 115.539 115.700 0.052 0.000 2.383 41 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 41 S C 2.473 177.133 174.600 0.099 0.000 1.026 41 S CA 2.128 60.369 58.200 0.069 0.000 0.981 41 S CB -0.511 62.713 63.200 0.039 0.000 0.818 41 S HN 0.335 nan 8.310 nan 0.000 0.472 42 T N 2.475 117.072 114.554 0.072 0.000 2.777 42 T HA 0.066 4.415 4.350 -0.000 0.000 0.266 42 T C 1.684 176.480 174.700 0.159 0.000 1.040 42 T CA 1.426 63.577 62.100 0.085 0.000 1.141 42 T CB -0.298 68.589 68.868 0.032 0.000 0.868 42 T HN 0.318 nan 8.240 nan 0.000 0.444 43 L N 0.149 121.451 121.223 0.132 0.000 2.044 43 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 43 L C 2.407 179.418 176.870 0.234 0.000 1.075 43 L CA 0.610 55.556 54.840 0.178 0.000 0.747 43 L CB -0.474 41.651 42.059 0.110 0.000 0.903 43 L HN 0.204 nan 8.230 nan 0.000 0.435 44 L N -0.586 120.737 121.223 0.168 0.000 2.046 44 L HA -0.278 4.062 4.340 -0.000 0.000 0.208 44 L C 2.700 179.664 176.870 0.156 0.000 1.077 44 L CA 1.853 56.775 54.840 0.137 0.000 0.747 44 L CB -0.867 41.252 42.059 0.101 0.000 0.896 44 L HN 0.301 nan 8.230 nan 0.000 0.432 45 H N -1.362 117.774 119.070 0.110 0.000 2.353 45 H HA -0.252 4.304 4.556 0.000 0.000 0.300 45 H C 2.142 177.558 175.328 0.146 0.000 1.090 45 H CA 2.201 58.311 56.048 0.103 0.000 1.327 45 H CB -0.241 29.578 29.762 0.096 0.000 1.383 45 H HN 0.489 nan 8.280 nan 0.000 0.508 46 F N 1.078 121.136 119.950 0.181 0.000 2.102 46 F HA -0.191 4.336 4.527 0.000 0.000 0.298 46 F C 2.306 178.197 175.800 0.153 0.000 1.105 46 F CA 1.096 59.206 58.000 0.183 0.000 1.239 46 F CB -0.292 38.811 39.000 0.172 0.000 0.991 46 F HN 0.019 nan 8.300 nan 0.000 0.474 47 I N 1.115 121.666 120.570 -0.031 0.000 2.142 47 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 47 I C 2.283 178.291 176.117 -0.180 0.000 1.078 47 I CA 1.600 62.799 61.300 -0.167 0.000 1.343 47 I CB -1.473 36.527 38.000 -0.000 0.000 1.046 47 I HN 0.218 nan 8.210 nan 0.000 0.405 48 K N 0.701 121.032 120.400 -0.115 0.000 2.044 48 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 48 K C 2.143 178.648 176.600 -0.159 0.000 1.049 48 K CA 1.792 58.007 56.287 -0.120 0.000 0.927 48 K CB -0.247 32.191 32.500 -0.102 0.000 0.713 48 K HN 0.238 nan 8.250 nan 0.000 0.443 49 K N 0.461 120.715 120.400 -0.243 0.000 2.032 49 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 49 K C 1.640 178.046 176.600 -0.323 0.000 1.048 49 K CA 1.505 57.627 56.287 -0.275 0.000 0.927 49 K CB -0.017 32.251 32.500 -0.386 0.000 0.712 49 K HN 0.345 nan 8.250 nan 0.000 0.441 50 H N -0.905 117.968 119.070 -0.330 0.000 2.539 50 H HA 0.118 4.674 4.556 -0.000 0.000 0.267 50 H C 1.183 176.261 175.328 -0.417 0.000 0.982 50 H CA 0.787 56.625 56.048 -0.351 0.000 1.146 50 H CB 0.514 30.004 29.762 -0.454 0.000 1.382 50 H HN 0.268 nan 8.280 nan 0.000 0.577 51 I N -0.215 120.126 120.570 -0.382 0.000 4.655 51 I HA -0.079 4.091 4.170 -0.000 0.000 0.333 51 I C 0.397 176.218 176.117 -0.493 0.000 1.312 51 I CA -0.077 60.982 61.300 -0.403 0.000 1.270 51 I CB 0.364 38.239 38.000 -0.208 0.000 1.318 51 I HN 0.183 nan 8.210 nan 0.000 0.456 52 H N 1.861 120.865 119.070 -0.109 0.000 2.371 52 H HA -0.195 4.361 4.556 -0.000 0.000 0.329 52 H C -0.175 175.114 175.328 -0.065 0.000 0.981 52 H CA 0.900 56.892 56.048 -0.095 0.000 1.118 52 H CB -1.710 27.995 29.762 -0.095 0.000 1.491 52 H HN 0.592 nan 8.280 nan 0.000 0.386 53 E N 0.000 120.172 120.200 -0.047 0.000 0.000 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 53 E CA 0.000 56.380 56.400 -0.034 0.000 0.000 53 E CB 0.000 29.678 29.700 -0.036 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000