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 2ba3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDSAVRKKSE VRQKTVVRTL RFSPVEDETI RKKAEDSGLT VSAYIRNAAL DATA SEQUENCE N 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 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 D N 1.564 121.964 120.400 0.000 0.000 2.692 2 D HA 0.356 4.997 4.640 0.000 0.000 0.303 2 D C -1.943 174.357 176.300 0.000 0.000 1.278 2 D CA 0.079 54.080 54.000 0.000 0.000 0.852 2 D CB 2.018 42.819 40.800 0.000 0.000 1.375 2 D HN -0.027 8.343 8.370 0.000 0.000 0.453 3 S N -1.581 114.119 115.700 0.000 0.000 2.625 3 S HA 0.223 4.693 4.470 0.000 0.000 0.271 3 S C 0.078 174.678 174.600 0.000 0.000 1.161 3 S CA -0.699 57.501 58.200 0.000 0.000 0.820 3 S CB 2.597 65.797 63.200 0.000 0.000 1.137 3 S HN -0.062 8.249 8.310 0.000 0.000 0.470 4 A N 1.877 124.697 122.820 0.000 0.000 1.829 4 A HA -0.167 4.153 4.320 0.000 0.000 0.216 4 A C 1.328 178.912 177.584 0.000 0.000 1.207 4 A CA 2.975 55.012 52.037 0.000 0.000 0.622 4 A CB -0.586 18.415 19.000 0.000 0.000 0.846 4 A HN 0.309 8.460 8.150 0.000 0.000 0.447 5 V N -7.251 112.664 119.914 0.000 0.000 3.592 5 V HA -0.078 4.042 4.120 0.000 0.000 0.272 5 V C -0.421 175.673 176.094 0.000 0.000 1.228 5 V CA 1.075 63.376 62.300 0.000 0.000 1.173 5 V CB -1.211 30.612 31.823 0.000 0.000 0.873 5 V HN -0.296 7.894 8.190 0.000 0.000 0.476 6 R N 1.246 121.746 120.500 0.000 0.000 2.718 6 R HA 0.240 4.581 4.340 0.000 0.000 0.266 6 R C -1.389 174.911 176.300 0.000 0.000 1.776 6 R CA -0.132 55.968 56.100 0.000 0.000 1.567 6 R CB 0.545 30.846 30.300 0.000 0.000 1.336 6 R HN -0.797 7.260 8.270 0.000 0.213 0.619 7 K N 2.297 122.697 120.400 0.000 0.000 2.619 7 K HA 0.299 4.619 4.320 0.001 0.000 0.201 7 K C -0.057 176.543 176.600 0.001 0.000 1.090 7 K CA -0.501 55.786 56.287 0.001 0.000 1.063 7 K CB 0.601 33.101 32.500 0.000 0.000 0.810 7 K HN 0.202 8.452 8.250 0.000 0.000 0.506 8 K N -1.325 119.076 120.400 0.001 0.000 2.589 8 K HA -0.115 4.206 4.320 0.001 0.000 0.192 8 K C 0.773 177.374 176.600 0.001 0.000 1.029 8 K CA 0.840 57.128 56.287 0.001 0.000 1.031 8 K CB -1.093 31.408 32.500 0.001 0.000 0.821 8 K HN -0.270 7.980 8.250 0.001 0.000 0.502 9 S N -0.798 114.903 115.700 0.001 0.000 2.343 9 S HA -0.185 4.285 4.470 0.001 0.000 0.219 9 S C 0.691 175.292 174.600 0.001 0.000 1.033 9 S CA 2.016 60.217 58.200 0.001 0.000 1.014 9 S CB 0.272 63.472 63.200 0.001 0.000 0.915 9 S HN -0.333 7.864 8.310 0.001 0.114 0.435 10 E N -2.741 117.459 120.200 0.001 0.000 2.423 10 E HA 0.133 4.484 4.350 0.001 0.000 0.280 10 E C -1.736 174.864 176.600 0.001 0.000 1.030 10 E CA 0.022 56.423 56.400 0.001 0.000 0.812 10 E CB 1.545 31.246 29.700 0.001 0.000 1.313 10 E HN -0.451 7.910 8.360 0.001 0.000 0.456 11 V N 0.698 120.613 119.914 0.001 0.000 4.775 11 V HA 0.218 4.339 4.120 0.001 0.000 0.152 11 V C -0.922 175.173 176.094 0.001 0.000 1.073 11 V CA -0.070 62.230 62.300 0.001 0.000 1.342 11 V CB 1.849 33.672 31.823 0.001 0.000 1.910 11 V HN -0.075 8.115 8.190 0.001 0.000 0.522 12 R N 0.359 120.860 120.500 0.001 0.000 2.716 12 R HA 0.169 4.510 4.340 0.001 0.000 0.271 12 R C -1.060 175.241 176.300 0.001 0.000 1.028 12 R CA -0.823 55.278 56.100 0.001 0.000 0.883 12 R CB 1.009 31.309 30.300 0.001 0.000 1.250 12 R HN -0.364 7.907 8.270 0.001 0.000 0.465 13 Q N 2.025 121.826 119.800 0.002 0.000 2.431 13 Q HA 0.025 4.366 4.340 0.003 0.000 0.234 13 Q C 0.539 176.541 176.000 0.002 0.000 1.203 13 Q CA -0.159 55.646 55.803 0.002 0.000 0.902 13 Q CB -1.283 27.457 28.738 0.003 0.000 1.455 13 Q HN 0.297 8.568 8.270 0.001 0.000 0.515 14 K N 1.745 122.147 120.400 0.002 0.000 2.032 14 K HA -0.199 4.122 4.320 0.002 0.000 0.209 14 K C 0.453 177.055 176.600 0.003 0.000 1.048 14 K CA 1.197 57.486 56.287 0.002 0.000 0.927 14 K CB -0.178 32.323 32.500 0.002 0.000 0.712 14 K HN -0.107 8.144 8.250 0.002 0.000 0.441 15 T N -0.946 113.610 114.554 0.004 0.000 2.868 15 T HA -0.068 4.285 4.350 0.005 0.000 0.292 15 T C -0.695 174.008 174.700 0.006 0.000 1.028 15 T CA -0.090 62.013 62.100 0.005 0.000 1.059 15 T CB 0.924 69.796 68.868 0.006 0.000 0.991 15 T HN -0.397 7.845 8.240 0.004 0.000 0.531 16 V N 3.949 123.867 119.914 0.007 0.000 2.427 16 V HA 0.116 4.240 4.120 0.006 0.000 0.286 16 V C -0.780 175.320 176.094 0.010 0.000 1.034 16 V CA -0.328 61.976 62.300 0.007 0.000 0.893 16 V CB 0.919 32.746 31.823 0.007 0.000 0.982 16 V HN -0.018 8.177 8.190 0.008 0.000 0.452 17 V N 7.860 127.780 119.914 0.009 0.000 2.409 17 V HA 0.226 4.356 4.120 0.016 0.000 0.290 17 V C -1.076 175.024 176.094 0.010 0.000 1.017 17 V CA -0.051 62.256 62.300 0.012 0.000 0.841 17 V CB 0.846 32.676 31.823 0.011 0.000 1.003 17 V HN 0.157 8.351 8.190 0.007 0.000 0.426 18 R N 6.949 127.457 120.500 0.014 0.000 2.774 18 R HA 0.341 4.684 4.340 0.005 0.000 0.272 18 R C -0.855 175.454 176.300 0.015 0.000 1.000 18 R CA -0.862 55.243 56.100 0.009 0.000 0.906 18 R CB 2.478 32.781 30.300 0.004 0.000 1.227 18 R HN 0.052 8.334 8.270 0.020 0.000 0.468 19 T N 4.146 118.704 114.554 0.007 0.000 2.738 19 T HA 0.147 4.513 4.350 0.027 0.000 0.298 19 T C -0.564 174.132 174.700 -0.006 0.000 0.962 19 T CA -0.014 62.092 62.100 0.011 0.000 0.972 19 T CB 0.104 68.975 68.868 0.005 0.000 0.928 19 T HN 0.098 8.338 8.240 -0.001 0.000 0.474 20 L N 5.688 126.918 121.223 0.012 0.000 2.334 20 L HA 0.253 4.522 4.340 -0.118 0.000 0.275 20 L C -0.422 176.406 176.870 -0.070 0.000 1.036 20 L CA -0.079 54.729 54.840 -0.054 0.000 0.807 20 L CB 1.875 43.950 42.059 0.025 0.000 1.231 20 L HN 0.113 8.376 8.230 0.055 0.000 0.438 21 R N 3.593 123.915 120.500 -0.297 0.000 2.888 21 R HA 0.588 4.946 4.340 0.030 0.000 0.266 21 R C -1.859 174.071 176.300 -0.617 0.000 1.020 21 R CA -0.824 55.147 56.100 -0.216 0.000 0.963 21 R CB 2.650 32.880 30.300 -0.117 0.000 1.197 21 R HN 0.248 8.260 8.270 -0.430 0.000 0.481 22 F N -1.304 118.653 119.950 0.012 0.000 2.645 22 F HA 0.190 4.726 4.527 0.014 0.000 0.310 22 F C -0.835 174.971 175.800 0.010 0.000 1.102 22 F CA -0.618 57.390 58.000 0.014 0.000 0.952 22 F CB 2.913 41.924 39.000 0.019 0.000 1.326 22 F HN 0.016 8.415 8.300 0.166 0.000 0.456 23 S N 2.352 118.165 115.700 0.189 0.000 2.645 23 S HA 0.387 4.906 4.470 0.082 0.000 0.266 23 S C -0.027 174.635 174.600 0.105 0.000 1.258 23 S CA -1.794 56.471 58.200 0.108 0.000 0.990 23 S CB 1.197 64.439 63.200 0.071 0.000 0.967 23 S HN 0.025 8.670 8.310 0.218 -0.204 0.556 24 P HA -0.127 4.320 4.420 0.045 0.000 0.218 24 P C 0.999 178.320 177.300 0.035 0.000 1.149 24 P CA 2.435 65.561 63.100 0.044 0.000 0.817 24 P CB -0.204 31.513 31.700 0.029 0.000 0.785 25 V N 0.686 120.623 119.914 0.039 0.000 2.244 25 V HA -0.334 3.797 4.120 0.017 0.000 0.244 25 V C 1.984 178.099 176.094 0.035 0.000 1.042 25 V CA 4.380 66.698 62.300 0.031 0.000 1.006 25 V CB -0.650 31.193 31.823 0.033 0.000 0.641 25 V HN -0.204 7.993 8.190 0.045 0.021 0.446 26 E N -1.367 118.876 120.200 0.071 0.000 2.085 26 E HA -0.345 4.044 4.350 0.065 0.000 0.194 26 E C 2.620 179.225 176.600 0.007 0.000 0.994 26 E CA 3.835 60.286 56.400 0.085 0.000 0.801 26 E CB -0.712 29.120 29.700 0.221 0.000 0.743 26 E HN 0.254 8.668 8.360 0.090 0.000 0.453 27 D N -1.001 119.406 120.400 0.010 0.000 2.117 27 D HA -0.269 4.275 4.640 -0.159 0.000 0.198 27 D C 1.937 178.195 176.300 -0.069 0.000 0.982 27 D CA 3.447 57.411 54.000 -0.060 0.000 0.828 27 D CB 0.256 41.055 40.800 -0.001 0.000 0.967 27 D HN -0.225 8.167 8.370 0.066 0.017 0.464 28 E N -0.568 119.610 120.200 -0.037 0.000 2.031 28 E HA -0.375 3.946 4.350 -0.049 0.000 0.193 28 E C 2.259 178.818 176.600 -0.069 0.000 0.994 28 E CA 3.378 59.752 56.400 -0.045 0.000 0.800 28 E CB 0.025 29.712 29.700 -0.023 0.000 0.752 28 E HN -0.282 7.989 8.360 -0.012 0.082 0.447 29 T N 1.963 116.482 114.554 -0.058 0.000 2.622 29 T HA -0.347 3.961 4.350 -0.070 0.000 0.266 29 T C 2.255 176.870 174.700 -0.142 0.000 1.047 29 T CA 4.889 66.946 62.100 -0.072 0.000 1.159 29 T CB -0.378 68.472 68.868 -0.030 0.000 0.863 29 T HN -0.100 8.120 8.240 -0.033 0.000 0.422 30 I N 1.163 121.642 120.570 -0.153 0.000 2.208 30 I HA -0.536 3.423 4.170 -0.351 0.000 0.245 30 I C 1.469 177.393 176.117 -0.321 0.000 1.097 30 I CA 3.958 65.105 61.300 -0.254 0.000 1.363 30 I CB -0.401 37.491 38.000 -0.179 0.000 1.051 30 I HN 0.008 8.154 8.210 -0.107 0.000 0.413 31 R N -0.177 120.199 120.500 -0.208 0.000 2.083 31 R HA -0.496 3.741 4.340 -0.171 0.000 0.237 31 R C 2.067 178.257 176.300 -0.183 0.000 1.137 31 R CA 4.069 60.066 56.100 -0.171 0.000 0.951 31 R CB -0.165 30.068 30.300 -0.111 0.000 0.851 31 R HN 0.321 8.381 8.270 -0.166 0.111 0.434 32 K N -1.271 119.028 120.400 -0.168 0.000 2.057 32 K HA -0.267 3.983 4.320 -0.118 0.000 0.206 32 K C 2.646 179.124 176.600 -0.204 0.000 1.050 32 K CA 3.055 59.254 56.287 -0.147 0.000 0.935 32 K CB -0.442 31.995 32.500 -0.106 0.000 0.715 32 K HN -0.210 7.949 8.250 -0.152 0.000 0.439 33 K N -0.809 119.400 120.400 -0.319 0.000 2.057 33 K HA -0.265 3.901 4.320 -0.258 0.000 0.207 33 K C 2.110 178.397 176.600 -0.523 0.000 1.049 33 K CA 2.968 58.991 56.287 -0.440 0.000 0.931 33 K CB -0.292 31.822 32.500 -0.643 0.000 0.714 33 K HN -0.016 7.965 8.250 -0.328 0.072 0.440 34 A N -1.353 121.084 122.820 -0.638 0.000 1.858 34 A HA -0.285 3.866 4.320 -0.282 0.000 0.216 34 A C 1.853 179.348 177.584 -0.149 0.000 1.190 34 A CA 3.461 55.283 52.037 -0.360 0.000 0.617 34 A CB -0.732 18.116 19.000 -0.252 0.000 0.827 34 A HN 0.242 7.994 8.150 -0.664 0.000 0.443 35 E N -2.107 118.010 120.200 -0.139 0.000 2.106 35 E HA -0.311 4.004 4.350 -0.057 0.000 0.192 35 E C 2.192 178.754 176.600 -0.064 0.000 0.984 35 E CA 2.609 58.961 56.400 -0.081 0.000 0.806 35 E CB -0.083 29.572 29.700 -0.075 0.000 0.750 35 E HN -0.332 7.922 8.360 -0.177 0.000 0.458 36 D N -1.587 118.764 120.400 -0.081 0.000 2.117 36 D HA -0.162 4.452 4.640 -0.043 0.000 0.198 36 D C 1.837 178.117 176.300 -0.033 0.000 0.982 36 D CA 2.411 56.378 54.000 -0.055 0.000 0.828 36 D CB 0.282 41.044 40.800 -0.063 0.000 0.967 36 D HN -0.527 7.773 8.370 -0.118 0.000 0.464 37 S N -2.381 113.300 115.700 -0.032 0.000 2.522 37 S HA -0.068 4.409 4.470 0.012 0.000 0.227 37 S C 0.796 175.405 174.600 0.015 0.000 0.986 37 S CA 0.541 58.746 58.200 0.010 0.000 0.929 37 S CB 0.608 63.843 63.200 0.057 0.000 0.769 37 S HN -0.621 7.648 8.310 -0.069 0.000 0.529 38 G N 0.452 109.252 108.800 -0.000 0.000 2.225 38 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.264 38 G HA3 -0.368 3.595 3.960 0.005 0.000 0.264 38 G C -1.278 173.633 174.900 0.019 0.000 1.060 38 G CA 0.389 45.492 45.100 0.004 0.000 0.833 38 G HN -0.535 7.572 8.290 -0.019 0.171 0.498 39 L N -2.913 118.330 121.223 0.033 0.000 2.386 39 L HA 0.275 4.642 4.340 0.045 0.000 0.271 39 L C -0.866 176.034 176.870 0.051 0.000 0.993 39 L CA -1.320 53.557 54.840 0.061 0.000 0.819 39 L CB 2.356 44.492 42.059 0.128 0.000 1.294 39 L HN -0.328 7.914 8.230 0.021 0.000 0.414 40 T N 1.322 115.901 114.554 0.043 0.000 2.860 40 T HA -0.049 4.307 4.350 0.009 0.000 0.299 40 T C 1.849 176.584 174.700 0.059 0.000 1.045 40 T CA -0.708 61.409 62.100 0.029 0.000 1.071 40 T CB 1.369 70.249 68.868 0.019 0.000 0.985 40 T HN -0.085 8.179 8.240 0.040 0.000 0.537 41 V N 5.290 125.222 119.914 0.029 0.000 2.324 41 V HA -0.388 3.787 4.120 0.093 0.000 0.250 41 V C 1.565 177.700 176.094 0.069 0.000 1.060 41 V CA 4.080 66.406 62.300 0.044 0.000 1.042 41 V CB -0.106 31.696 31.823 -0.034 0.000 0.650 41 V HN 0.607 8.798 8.190 0.000 0.000 0.450 42 S N 0.186 115.909 115.700 0.038 0.000 2.356 42 S HA -0.366 4.121 4.470 0.029 0.000 0.223 42 S C 1.497 176.115 174.600 0.031 0.000 1.032 42 S CA 3.663 61.882 58.200 0.032 0.000 1.005 42 S CB -0.394 62.821 63.200 0.025 0.000 0.867 42 S HN 0.063 8.380 8.310 0.027 0.009 0.449 43 A N 2.220 125.063 122.820 0.038 0.000 1.877 43 A HA -0.192 4.130 4.320 0.004 0.000 0.216 43 A C 1.816 179.404 177.584 0.008 0.000 1.186 43 A CA 2.554 54.605 52.037 0.023 0.000 0.620 43 A CB -1.115 17.904 19.000 0.032 0.000 0.822 43 A HN -0.583 7.593 8.150 0.043 0.000 0.443 44 Y N -0.208 120.076 120.300 -0.028 0.000 2.114 44 Y HA -0.427 4.108 4.550 -0.025 0.000 0.282 44 Y C 1.473 177.355 175.900 -0.031 0.000 1.165 44 Y CA 3.826 61.906 58.100 -0.033 0.000 1.148 44 Y CB 0.093 38.524 38.460 -0.048 0.000 0.972 44 Y HN 0.150 8.434 8.280 0.185 0.107 0.504 45 I N -1.667 118.840 120.570 -0.105 0.000 2.058 45 I HA -0.605 3.470 4.170 -0.158 0.000 0.235 45 I C 2.086 178.124 176.117 -0.132 0.000 1.053 45 I CA 3.672 64.906 61.300 -0.110 0.000 1.313 45 I CB -0.762 37.240 38.000 0.003 0.000 1.039 45 I HN 0.244 8.499 8.210 0.074 0.000 0.396 46 R N -0.873 119.584 120.500 -0.072 0.000 2.105 46 R HA -0.474 3.842 4.340 -0.040 0.000 0.239 46 R C 2.111 178.353 176.300 -0.095 0.000 1.135 46 R CA 3.418 59.484 56.100 -0.057 0.000 0.967 46 R CB -0.753 29.532 30.300 -0.025 0.000 0.861 46 R HN -0.250 7.996 8.270 -0.041 0.000 0.442 47 N N 0.073 118.690 118.700 -0.137 0.000 2.025 47 N HA -0.342 4.341 4.740 -0.095 0.000 0.194 47 N C 1.939 177.334 175.510 -0.191 0.000 1.044 47 N CA 3.242 56.202 53.050 -0.149 0.000 0.851 47 N CB -0.113 38.280 38.487 -0.157 0.000 1.036 47 N HN 0.107 8.292 8.380 -0.138 0.112 0.422 48 A N -1.106 121.517 122.820 -0.329 0.000 1.972 48 A HA -0.195 3.985 4.320 -0.232 0.000 0.219 48 A C 1.753 179.248 177.584 -0.149 0.000 1.169 48 A CA 2.593 54.456 52.037 -0.290 0.000 0.635 48 A CB -0.747 17.969 19.000 -0.473 0.000 0.810 48 A HN 0.191 8.050 8.150 -0.486 0.000 0.446 49 A N -2.753 119.995 122.820 -0.120 0.000 2.015 49 A HA -0.188 4.106 4.320 -0.043 0.000 0.219 49 A C 0.981 178.538 177.584 -0.046 0.000 1.163 49 A CA 2.169 54.171 52.037 -0.059 0.000 0.646 49 A CB 0.213 19.192 19.000 -0.035 0.000 0.806 49 A HN -0.084 7.878 8.150 -0.152 0.097 0.448 50 L N -3.369 117.822 121.223 -0.054 0.000 2.425 50 L HA -0.018 4.305 4.340 -0.028 0.000 0.215 50 L C 1.176 178.023 176.870 -0.037 0.000 1.065 50 L CA 0.636 55.453 54.840 -0.038 0.000 0.842 50 L CB 0.503 42.541 42.059 -0.035 0.000 1.033 50 L HN -0.488 7.555 8.230 -0.075 0.142 0.474 51 N N 0.000 118.670 118.700 -0.051 0.000 1.763 51 N HA 0.000 4.721 4.740 -0.032 0.000 0.220 51 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 51 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 51 N HN 0.000 8.338 8.380 -0.070 0.000 0.667