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_V 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 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N 3.973 123.886 119.914 -0.001 0.000 2.282 2 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 2 V C 0.762 176.854 176.094 -0.002 0.000 1.057 2 V CA 1.711 64.010 62.300 -0.003 0.000 1.032 2 V CB -0.373 31.447 31.823 -0.004 0.000 0.645 2 V HN 0.668 nan 8.190 nan 0.000 0.447 3 I N -0.372 120.198 120.570 -0.000 0.000 2.468 3 I HA 0.605 4.775 4.170 -0.000 0.000 0.285 3 I C -0.123 175.996 176.117 0.004 0.000 1.039 3 I CA -0.353 60.948 61.300 0.001 0.000 1.074 3 I CB 1.626 39.627 38.000 0.002 0.000 1.228 3 I HN 0.123 nan 8.210 nan 0.000 0.436 4 A N 4.001 126.823 122.820 0.004 0.000 2.256 4 A HA 0.535 4.855 4.320 -0.000 0.000 0.318 4 A C 1.085 178.673 177.584 0.006 0.000 1.103 4 A CA -0.302 51.738 52.037 0.005 0.000 0.860 4 A CB 0.704 19.706 19.000 0.003 0.000 1.182 4 A HN 0.728 nan 8.150 nan 0.000 0.501 5 T N 0.012 114.571 114.554 0.007 0.000 2.759 5 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 5 T C 1.367 176.071 174.700 0.008 0.000 1.042 5 T CA 2.191 64.296 62.100 0.008 0.000 1.140 5 T CB -0.308 68.565 68.868 0.008 0.000 0.864 5 T HN 0.786 nan 8.240 nan 0.000 0.455 6 D N 1.051 121.455 120.400 0.006 0.000 2.263 6 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 6 D C 1.558 177.861 176.300 0.005 0.000 0.971 6 D CA 0.762 54.765 54.000 0.005 0.000 0.867 6 D CB -0.199 40.603 40.800 0.004 0.000 0.929 6 D HN 0.301 nan 8.370 nan 0.000 0.492 7 D N -0.933 119.470 120.400 0.005 0.000 2.348 7 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 7 D C 1.834 178.138 176.300 0.007 0.000 0.998 7 D CA 0.212 54.215 54.000 0.005 0.000 0.873 7 D CB 0.539 41.341 40.800 0.003 0.000 0.925 7 D HN 0.352 nan 8.370 nan 0.000 0.524 8 L N 0.098 121.327 121.223 0.010 0.000 2.388 8 L HA 0.179 4.519 4.340 -0.000 0.000 0.209 8 L C 0.832 177.711 176.870 0.015 0.000 1.061 8 L CA 0.295 55.144 54.840 0.015 0.000 0.834 8 L CB 0.312 42.381 42.059 0.017 0.000 1.029 8 L HN -0.058 nan 8.230 nan 0.000 0.473 9 E N -0.439 119.768 120.200 0.012 0.000 2.433 9 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 9 E C -1.100 175.505 176.600 0.009 0.000 0.976 9 E CA -0.797 55.610 56.400 0.012 0.000 0.793 9 E CB 2.259 31.966 29.700 0.013 0.000 1.311 9 E HN -0.059 nan 8.360 nan 0.000 0.460 10 T N -1.789 112.770 114.554 0.008 0.000 2.883 10 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 10 T C -0.214 174.489 174.700 0.006 0.000 1.158 10 T CA -0.809 61.295 62.100 0.006 0.000 1.007 10 T CB 1.280 70.151 68.868 0.005 0.000 1.186 10 T HN 0.372 nan 8.240 nan 0.000 0.499 11 T N 1.627 116.185 114.554 0.005 0.000 2.891 11 T HA 0.074 4.424 4.350 -0.000 0.000 0.296 11 T C 0.794 175.497 174.700 0.005 0.000 1.025 11 T CA -0.095 62.008 62.100 0.005 0.000 1.149 11 T CB -0.439 68.431 68.868 0.004 0.000 1.007 11 T HN 0.964 nan 8.240 nan 0.000 0.528 12 C N 8.628 127.931 119.300 0.005 0.000 2.651 12 C HA 0.200 4.660 4.460 -0.000 0.000 0.410 12 C C -0.340 174.653 174.990 0.004 0.000 1.372 12 C CA -1.884 57.138 59.018 0.005 0.000 1.707 12 C CB -0.145 27.598 27.740 0.006 0.000 2.501 12 C HN 0.688 nan 8.230 nan 0.000 0.598 13 P HA -0.105 nan 4.420 nan 0.000 0.223 13 P C 1.029 178.331 177.300 0.003 0.000 1.151 13 P CA 1.420 64.522 63.100 0.003 0.000 0.787 13 P CB 0.049 31.751 31.700 0.003 0.000 0.788 14 N N 0.537 119.239 118.700 0.004 0.000 2.250 14 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 14 N C 1.430 176.942 175.510 0.003 0.000 1.017 14 N CA 1.363 54.415 53.050 0.003 0.000 0.866 14 N CB -0.536 37.954 38.487 0.004 0.000 0.985 14 N HN 0.204 nan 8.380 nan 0.000 0.429 15 C N -1.948 117.354 119.300 0.004 0.000 3.336 15 C HA 0.481 4.941 4.460 -0.000 0.000 0.291 15 C C 0.799 175.790 174.990 0.003 0.000 1.363 15 C CA -0.423 58.597 59.018 0.003 0.000 1.737 15 C CB -1.275 26.467 27.740 0.004 0.000 2.274 15 C HN 0.453 nan 8.230 nan 0.000 0.663 16 N N 1.084 119.786 118.700 0.003 0.000 2.714 16 N HA -0.119 4.621 4.740 -0.000 0.000 0.250 16 N C 1.003 176.515 175.510 0.003 0.000 1.117 16 N CA 1.795 54.847 53.050 0.003 0.000 0.719 16 N CB -1.410 37.078 38.487 0.003 0.000 1.081 16 N HN 1.735 nan 8.380 nan 0.000 0.557 17 G N -2.854 105.948 108.800 0.004 0.000 2.195 17 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.224 17 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.224 17 G C 0.913 175.816 174.900 0.004 0.000 0.990 17 G CA 0.997 46.099 45.100 0.004 0.000 0.639 17 G HN 1.409 nan 8.290 nan 0.000 0.514 18 S N 0.067 115.769 115.700 0.004 0.000 2.461 18 S HA 0.353 4.823 4.470 -0.000 0.000 0.228 18 S C 2.507 177.109 174.600 0.004 0.000 1.005 18 S CA 1.681 59.883 58.200 0.003 0.000 0.942 18 S CB -0.122 63.080 63.200 0.003 0.000 0.776 18 S HN 2.404 nan 8.310 nan 0.000 0.514 19 G N 1.248 110.050 108.800 0.004 0.000 2.189 19 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 19 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 19 G C 0.113 175.016 174.900 0.004 0.000 0.975 19 G CA 0.331 45.434 45.100 0.004 0.000 0.644 19 G HN 0.559 nan 8.290 nan 0.000 0.537 20 R N 0.104 120.606 120.500 0.003 0.000 2.778 20 R HA 0.673 5.013 4.340 -0.000 0.000 0.277 20 R C -0.281 176.021 176.300 0.003 0.000 0.977 20 R CA -0.774 55.328 56.100 0.003 0.000 0.950 20 R CB 1.545 31.847 30.300 0.003 0.000 1.165 20 R HN 0.436 nan 8.270 nan 0.000 0.474 21 E N 1.992 122.194 120.200 0.003 0.000 3.935 21 E HA 0.087 4.437 4.350 -0.000 0.000 0.226 21 E C -0.796 175.805 176.600 0.002 0.000 1.220 21 E CA -0.272 56.130 56.400 0.003 0.000 1.226 21 E CB 0.466 30.168 29.700 0.003 0.000 1.237 21 E HN 0.308 nan 8.360 nan 0.000 0.417 22 E N 1.952 122.153 120.200 0.002 0.000 3.142 22 E HA -0.125 4.225 4.350 -0.000 0.000 0.276 22 E C -1.613 174.988 176.600 0.002 0.000 0.887 22 E CA -0.013 56.388 56.400 0.002 0.000 0.975 22 E CB 0.289 29.990 29.700 0.002 0.000 0.937 22 E HN 0.442 nan 8.360 nan 0.000 0.516 23 P HA 0.141 nan 4.420 nan 0.000 0.261 23 P C -0.158 177.143 177.300 0.002 0.000 1.352 23 P CA 0.228 63.329 63.100 0.002 0.000 0.891 23 P CB 0.726 32.427 31.700 0.002 0.000 1.383 24 E N 1.317 121.518 120.200 0.002 0.000 2.243 24 E HA 0.412 4.762 4.350 -0.000 0.000 0.260 24 E C -2.514 174.088 176.600 0.003 0.000 0.985 24 E CA -2.445 53.957 56.400 0.002 0.000 0.858 24 E CB 0.588 30.290 29.700 0.002 0.000 1.210 24 E HN 0.099 nan 8.360 nan 0.000 0.411 25 P HA 0.055 nan 4.420 nan 0.000 0.274 25 P C 0.057 177.359 177.300 0.004 0.000 1.237 25 P CA -0.435 62.667 63.100 0.003 0.000 0.793 25 P CB 0.633 32.335 31.700 0.003 0.000 0.977 26 C N 4.316 123.618 119.300 0.004 0.000 2.648 26 C HA 0.173 4.633 4.460 -0.000 0.000 0.415 26 C C -1.047 173.946 174.990 0.005 0.000 1.366 26 C CA -1.290 57.730 59.018 0.004 0.000 1.756 26 C CB -0.916 26.827 27.740 0.004 0.000 2.549 26 C HN 0.436 nan 8.230 nan 0.000 0.597 27 P HA -0.038 nan 4.420 nan 0.000 0.229 27 P C 1.230 178.534 177.300 0.006 0.000 1.160 27 P CA 1.129 64.232 63.100 0.005 0.000 0.777 27 P CB -0.017 31.686 31.700 0.005 0.000 0.814 28 K N -0.021 120.382 120.400 0.006 0.000 2.211 28 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 28 K C 1.195 177.799 176.600 0.008 0.000 1.052 28 K CA 1.388 57.679 56.287 0.007 0.000 0.973 28 K CB -0.030 32.473 32.500 0.006 0.000 0.766 28 K HN 0.243 nan 8.250 nan 0.000 0.466 29 C N -0.823 118.481 119.300 0.007 0.000 3.491 29 C HA 0.411 4.871 4.460 -0.000 0.000 0.298 29 C C 0.580 175.575 174.990 0.008 0.000 1.424 29 C CA -0.835 58.188 59.018 0.008 0.000 1.772 29 C CB -0.740 27.004 27.740 0.008 0.000 2.447 29 C HN 0.513 nan 8.230 nan 0.000 0.670 30 L N 1.862 123.089 121.223 0.007 0.000 3.678 30 L HA -0.036 4.304 4.340 -0.000 0.000 0.425 30 L C 1.207 178.081 176.870 0.006 0.000 1.240 30 L CA 1.447 56.291 54.840 0.007 0.000 0.876 30 L CB -1.394 40.669 42.059 0.007 0.000 1.766 30 L HN 1.477 nan 8.230 nan 0.000 0.917 31 G N -1.445 107.358 108.800 0.006 0.000 2.179 31 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.260 31 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.260 31 G C 1.075 175.979 174.900 0.005 0.000 0.977 31 G CA 0.490 45.593 45.100 0.005 0.000 0.641 31 G HN 0.549 nan 8.290 nan 0.000 0.533 32 K N -0.124 120.280 120.400 0.006 0.000 2.243 32 K HA 0.323 4.643 4.320 -0.000 0.000 0.201 32 K C 2.137 178.741 176.600 0.006 0.000 1.051 32 K CA 0.877 57.169 56.287 0.007 0.000 0.970 32 K CB -0.103 32.402 32.500 0.008 0.000 0.755 32 K HN 1.296 nan 8.250 nan 0.000 0.465 33 G N 1.207 110.010 108.800 0.006 0.000 2.176 33 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 33 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 33 G C 0.108 175.011 174.900 0.006 0.000 0.979 33 G CA 0.393 45.496 45.100 0.006 0.000 0.641 33 G HN 0.277 nan 8.290 nan 0.000 0.530 34 V N -1.202 118.717 119.914 0.007 0.000 3.007 34 V HA 0.912 5.032 4.120 -0.000 0.000 0.311 34 V C 0.146 176.246 176.094 0.009 0.000 1.120 34 V CA -0.981 61.324 62.300 0.008 0.000 0.980 34 V CB 2.143 33.971 31.823 0.009 0.000 1.033 34 V HN 1.113 nan 8.190 nan 0.000 0.429 35 I N 0.225 120.801 120.570 0.010 0.000 2.957 35 I HA 0.683 4.853 4.170 -0.000 0.000 0.310 35 I C -0.691 175.434 176.117 0.013 0.000 1.063 35 I CA -1.192 60.115 61.300 0.011 0.000 1.033 35 I CB 2.161 40.167 38.000 0.010 0.000 1.230 35 I HN 0.607 nan 8.210 nan 0.000 0.447 36 L N 2.647 123.879 121.223 0.015 0.000 2.395 36 L HA 0.347 4.687 4.340 -0.000 0.000 0.269 36 L C 0.925 177.803 176.870 0.014 0.000 1.133 36 L CA -0.362 54.489 54.840 0.018 0.000 0.812 36 L CB 1.381 43.455 42.059 0.025 0.000 1.125 36 L HN 0.852 nan 8.230 nan 0.000 0.452 37 T N -0.903 113.659 114.554 0.013 0.000 2.771 37 T HA 0.360 4.710 4.350 -0.000 0.000 0.290 37 T C 1.138 175.844 174.700 0.009 0.000 1.005 37 T CA -0.107 61.998 62.100 0.009 0.000 0.944 37 T CB 1.250 70.123 68.868 0.007 0.000 1.147 37 T HN 0.613 nan 8.240 nan 0.000 0.534 38 A N -0.090 122.733 122.820 0.004 0.000 1.898 38 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 38 A C 2.415 180.001 177.584 0.004 0.000 1.181 38 A CA 1.902 53.940 52.037 0.001 0.000 0.620 38 A CB -1.287 17.710 19.000 -0.005 0.000 0.819 38 A HN 0.864 nan 8.150 nan 0.000 0.442 39 Q N 0.000 119.803 119.800 0.004 0.000 2.050 39 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 39 Q C 1.964 177.975 176.000 0.019 0.000 0.980 39 Q CA 2.296 58.103 55.803 0.006 0.000 0.840 39 Q CB -1.070 27.669 28.738 0.002 0.000 0.898 39 Q HN 0.466 nan 8.270 nan 0.000 0.424 40 G N -0.446 108.367 108.800 0.022 0.000 2.446 40 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 40 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 40 G C 1.588 176.518 174.900 0.049 0.000 1.168 40 G CA 1.095 46.215 45.100 0.033 0.000 0.771 40 G HN 0.470 nan 8.290 nan 0.000 0.551 41 S N -0.159 115.567 115.700 0.043 0.000 2.370 41 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 41 S C 2.499 177.150 174.600 0.085 0.000 1.033 41 S CA 2.288 60.522 58.200 0.058 0.000 1.011 41 S CB -0.640 62.579 63.200 0.033 0.000 0.852 41 S HN 0.374 nan 8.310 nan 0.000 0.457 42 T N 2.874 117.462 114.554 0.058 0.000 2.708 42 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 42 T C 1.744 176.526 174.700 0.136 0.000 1.037 42 T CA 1.627 63.767 62.100 0.067 0.000 1.146 42 T CB -0.437 68.440 68.868 0.015 0.000 0.865 42 T HN 0.336 nan 8.240 nan 0.000 0.435 43 L N 0.206 121.496 121.223 0.112 0.000 2.017 43 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 43 L C 2.501 179.502 176.870 0.218 0.000 1.073 43 L CA 0.844 55.781 54.840 0.161 0.000 0.745 43 L CB -0.637 41.483 42.059 0.101 0.000 0.894 43 L HN 0.210 nan 8.230 nan 0.000 0.432 44 L N -0.526 120.787 121.223 0.151 0.000 2.012 44 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 44 L C 2.737 179.684 176.870 0.129 0.000 1.073 44 L CA 1.889 56.800 54.840 0.118 0.000 0.748 44 L CB -0.963 41.146 42.059 0.084 0.000 0.891 44 L HN 0.294 nan 8.230 nan 0.000 0.431 45 H N -1.427 117.690 119.070 0.079 0.000 2.387 45 H HA -0.261 4.295 4.556 0.000 0.000 0.299 45 H C 2.096 177.481 175.328 0.095 0.000 1.099 45 H CA 2.243 58.329 56.048 0.063 0.000 1.315 45 H CB -0.176 29.624 29.762 0.064 0.000 1.380 45 H HN 0.487 nan 8.280 nan 0.000 0.513 46 F N 1.120 121.152 119.950 0.136 0.000 2.113 46 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 46 F C 2.348 178.208 175.800 0.100 0.000 1.103 46 F CA 0.898 58.982 58.000 0.140 0.000 1.248 46 F CB -0.478 38.603 39.000 0.135 0.000 0.999 46 F HN 0.016 nan 8.300 nan 0.000 0.475 47 I N 0.951 121.475 120.570 -0.076 0.000 2.127 47 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 47 I C 2.307 178.290 176.117 -0.225 0.000 1.075 47 I CA 1.558 62.738 61.300 -0.200 0.000 1.334 47 I CB -1.456 36.527 38.000 -0.028 0.000 1.040 47 I HN 0.215 nan 8.210 nan 0.000 0.405 48 K N 0.596 120.888 120.400 -0.179 0.000 2.103 48 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 48 K C 2.150 178.523 176.600 -0.379 0.000 1.048 48 K CA 1.449 57.606 56.287 -0.216 0.000 0.930 48 K CB -0.149 32.243 32.500 -0.180 0.000 0.716 48 K HN 0.233 nan 8.250 nan 0.000 0.444 49 K N 0.135 120.244 120.400 -0.486 0.000 2.097 49 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 49 K C 1.757 177.795 176.600 -0.937 0.000 1.050 49 K CA 1.274 57.145 56.287 -0.693 0.000 0.938 49 K CB 0.101 32.233 32.500 -0.614 0.000 0.718 49 K HN 0.309 nan 8.250 nan 0.000 0.442 50 H N -0.638 118.088 119.070 -0.573 0.000 2.486 50 H HA 0.096 4.652 4.556 -0.000 0.000 0.287 50 H C 1.865 177.019 175.328 -0.291 0.000 1.010 50 H CA 0.977 56.756 56.048 -0.448 0.000 1.324 50 H CB 0.470 29.943 29.762 -0.483 0.000 1.446 50 H HN 0.193 nan 8.280 nan 0.000 0.537 51 I N -0.313 120.155 120.570 -0.171 0.000 3.783 51 I HA -0.062 4.108 4.170 -0.000 0.000 0.310 51 I C 0.873 177.011 176.117 0.036 0.000 1.274 51 I CA 0.299 61.574 61.300 -0.043 0.000 1.294 51 I CB -0.003 37.965 38.000 -0.053 0.000 1.051 51 I HN 0.184 nan 8.210 nan 0.000 0.435 52 H N 0.067 119.074 119.070 -0.106 0.000 5.358 52 H HA -0.306 4.250 4.556 -0.000 0.000 0.072 52 H C 1.070 176.355 175.328 -0.072 0.000 0.524 52 H CA 2.254 58.243 56.048 -0.099 0.000 1.084 52 H CB -0.745 28.967 29.762 -0.083 0.000 0.570 52 H HN 0.500 nan 8.280 nan 0.000 0.681 53 E N 0.000 120.245 120.200 0.075 0.000 0.000 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 53 E CA 0.000 56.417 56.400 0.029 0.000 0.000 53 E CB 0.000 29.714 29.700 0.024 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000