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 2a26_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMASEELQKD LEEVKVLLEK ATRKRVRDAL TAEKSKIETE IKNKMQQK 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 0 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 0 H C 0.000 175.328 175.328 -0.000 0.000 0.993 0 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 0 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 1 M N 0.848 120.529 119.600 0.136 0.000 2.535 1 M HA 0.867 5.346 4.480 -0.001 0.000 0.314 1 M C -0.613 175.716 176.300 0.047 0.000 1.153 1 M CA -1.124 54.216 55.300 0.067 0.000 0.924 1 M CB 2.619 35.247 32.600 0.047 0.000 1.710 1 M HN 0.565 nan 8.290 nan 0.000 0.451 2 A N 1.257 124.096 122.820 0.032 0.000 2.330 2 A HA 0.561 4.881 4.320 -0.001 0.000 0.313 2 A C 0.699 178.292 177.584 0.014 0.000 1.124 2 A CA -0.494 51.554 52.037 0.020 0.000 0.774 2 A CB 1.729 20.739 19.000 0.017 0.000 1.198 2 A HN 0.992 nan 8.150 nan 0.000 0.465 3 S N 1.216 116.922 115.700 0.010 0.000 2.372 3 S HA -0.216 4.254 4.470 -0.001 0.000 0.227 3 S C 1.636 176.240 174.600 0.007 0.000 1.044 3 S CA 2.390 60.595 58.200 0.008 0.000 1.050 3 S CB -0.269 62.934 63.200 0.006 0.000 0.901 3 S HN 0.811 nan 8.310 nan 0.000 0.447 4 E N -0.259 119.945 120.200 0.006 0.000 2.077 4 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 4 E C 2.222 178.826 176.600 0.006 0.000 0.989 4 E CA 1.173 57.576 56.400 0.005 0.000 0.800 4 E CB -0.027 29.676 29.700 0.005 0.000 0.746 4 E HN 0.513 nan 8.360 nan 0.000 0.452 5 E N 0.497 120.702 120.200 0.008 0.000 2.107 5 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 5 E C 2.284 178.888 176.600 0.008 0.000 0.982 5 E CA 0.542 56.948 56.400 0.009 0.000 0.809 5 E CB -0.231 29.476 29.700 0.012 0.000 0.756 5 E HN 0.319 nan 8.360 nan 0.000 0.459 6 L N 0.854 122.082 121.223 0.009 0.000 2.083 6 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 6 L C 2.577 179.450 176.870 0.006 0.000 1.083 6 L CA 1.210 56.055 54.840 0.008 0.000 0.752 6 L CB -0.356 41.708 42.059 0.009 0.000 0.899 6 L HN 0.125 nan 8.230 nan 0.000 0.433 7 Q N -0.161 119.643 119.800 0.005 0.000 2.167 7 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 7 Q C 2.169 178.171 176.000 0.004 0.000 0.970 7 Q CA 1.236 57.042 55.803 0.004 0.000 0.855 7 Q CB 0.006 28.746 28.738 0.004 0.000 0.911 7 Q HN 0.473 nan 8.270 nan 0.000 0.438 8 K N 0.465 120.868 120.400 0.004 0.000 2.097 8 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 8 K C 1.526 178.128 176.600 0.003 0.000 1.050 8 K CA 1.219 57.508 56.287 0.004 0.000 0.938 8 K CB 0.081 32.583 32.500 0.004 0.000 0.718 8 K HN 0.155 nan 8.250 nan 0.000 0.442 9 D N 1.216 121.619 120.400 0.004 0.000 2.117 9 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 9 D C 1.850 178.151 176.300 0.003 0.000 0.987 9 D CA 0.802 54.804 54.000 0.003 0.000 0.829 9 D CB -0.237 40.565 40.800 0.004 0.000 0.961 9 D HN 0.015 nan 8.370 nan 0.000 0.460 10 L N 1.422 122.647 121.223 0.003 0.000 2.042 10 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 10 L C 1.922 178.793 176.870 0.002 0.000 1.076 10 L CA 1.771 56.612 54.840 0.002 0.000 0.749 10 L CB -0.504 41.557 42.059 0.003 0.000 0.893 10 L HN -0.035 nan 8.230 nan 0.000 0.432 11 E N -0.691 119.510 120.200 0.002 0.000 2.085 11 E HA -0.296 4.054 4.350 -0.001 0.000 0.194 11 E C 2.076 178.677 176.600 0.002 0.000 0.994 11 E CA 1.496 57.897 56.400 0.002 0.000 0.801 11 E CB -0.100 29.601 29.700 0.002 0.000 0.743 11 E HN 0.661 nan 8.360 nan 0.000 0.453 12 E N 0.430 120.631 120.200 0.002 0.000 2.072 12 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 12 E C 2.108 178.709 176.600 0.001 0.000 0.982 12 E CA 0.694 57.095 56.400 0.001 0.000 0.803 12 E CB 0.125 29.826 29.700 0.001 0.000 0.755 12 E HN 0.069 nan 8.360 nan 0.000 0.453 13 V N 0.892 120.807 119.914 0.001 0.000 2.515 13 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 13 V C 1.893 177.988 176.094 0.001 0.000 1.058 13 V CA 1.819 64.120 62.300 0.001 0.000 1.064 13 V CB -0.246 31.578 31.823 0.001 0.000 0.675 13 V HN 0.231 nan 8.190 nan 0.000 0.461 14 K N -0.740 119.661 120.400 0.001 0.000 2.057 14 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 14 K C 1.972 178.572 176.600 0.001 0.000 1.050 14 K CA 1.553 57.841 56.287 0.001 0.000 0.935 14 K CB -0.287 32.214 32.500 0.001 0.000 0.715 14 K HN 0.414 nan 8.250 nan 0.000 0.439 15 V N 1.876 121.791 119.914 0.001 0.000 2.307 15 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 15 V C 2.170 178.264 176.094 0.001 0.000 1.045 15 V CA 1.619 63.919 62.300 0.001 0.000 1.024 15 V CB -0.403 31.420 31.823 0.001 0.000 0.651 15 V HN 0.272 nan 8.190 nan 0.000 0.449 16 L N -0.723 120.500 121.223 0.000 0.000 2.141 16 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 16 L C 2.454 179.324 176.870 0.000 0.000 1.094 16 L CA 0.858 55.698 54.840 0.000 0.000 0.763 16 L CB -0.658 41.402 42.059 0.000 0.000 0.908 16 L HN 0.340 nan 8.230 nan 0.000 0.437 17 L N 0.639 121.862 121.223 0.000 0.000 2.042 17 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 17 L C 2.489 179.360 176.870 0.000 0.000 1.076 17 L CA 1.908 56.748 54.840 0.000 0.000 0.749 17 L CB -0.587 41.472 42.059 0.000 0.000 0.893 17 L HN 0.192 nan 8.230 nan 0.000 0.432 18 E N 0.195 120.395 120.200 0.000 0.000 2.106 18 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 18 E C 2.010 178.610 176.600 0.000 0.000 0.984 18 E CA 1.532 57.932 56.400 0.000 0.000 0.806 18 E CB -0.175 29.525 29.700 0.000 0.000 0.750 18 E HN 0.527 nan 8.360 nan 0.000 0.458 19 K N -0.269 120.132 120.400 0.000 0.000 2.487 19 K HA 0.222 4.542 4.320 -0.001 0.000 0.192 19 K C -0.007 176.593 176.600 0.000 0.000 1.027 19 K CA 0.342 56.630 56.287 0.000 0.000 1.054 19 K CB 0.375 32.875 32.500 0.000 0.000 0.824 19 K HN 0.059 nan 8.250 nan 0.000 0.510 20 A N 1.311 124.131 122.820 0.000 0.000 2.309 20 A HA 0.143 4.463 4.320 -0.001 0.000 0.290 20 A C 1.013 178.597 177.584 -0.000 0.000 1.206 20 A CA -0.454 51.583 52.037 -0.000 0.000 0.850 20 A CB 0.369 19.369 19.000 -0.000 0.000 1.118 20 A HN 0.272 nan 8.150 nan 0.000 0.523 21 T N -0.082 114.472 114.554 -0.000 0.000 3.015 21 T HA 0.150 4.500 4.350 -0.001 0.000 0.250 21 T C 0.702 175.402 174.700 -0.000 0.000 1.057 21 T CA 0.002 62.102 62.100 -0.000 0.000 1.066 21 T CB 0.067 68.935 68.868 -0.000 0.000 0.959 21 T HN 0.485 nan 8.240 nan 0.000 0.488 22 R N 1.825 122.325 120.500 -0.000 0.000 2.297 22 R HA 0.439 4.778 4.340 -0.001 0.000 0.308 22 R C 1.034 177.334 176.300 -0.000 0.000 1.029 22 R CA -0.402 55.698 56.100 -0.000 0.000 0.929 22 R CB 1.595 31.895 30.300 -0.000 0.000 1.046 22 R HN 0.188 nan 8.270 nan 0.000 0.461 23 K N 3.575 123.975 120.400 -0.000 0.000 2.034 23 K HA -0.234 4.086 4.320 -0.001 0.000 0.214 23 K C 1.858 178.458 176.600 -0.000 0.000 1.051 23 K CA 2.118 58.405 56.287 -0.000 0.000 0.931 23 K CB 0.053 32.553 32.500 -0.000 0.000 0.715 23 K HN 0.603 nan 8.250 nan 0.000 0.446 24 R N -0.250 120.250 120.500 -0.001 0.000 2.148 24 R HA -0.046 4.293 4.340 -0.001 0.000 0.227 24 R C 1.800 178.099 176.300 -0.001 0.000 1.103 24 R CA 1.474 57.573 56.100 -0.001 0.000 0.983 24 R CB -0.493 29.806 30.300 -0.001 0.000 0.874 24 R HN 0.061 nan 8.270 nan 0.000 0.451 25 V N 1.447 121.361 119.914 -0.001 0.000 2.407 25 V HA -0.093 4.027 4.120 -0.001 0.000 0.245 25 V C 2.569 178.663 176.094 -0.000 0.000 1.041 25 V CA 1.602 63.901 62.300 -0.001 0.000 1.040 25 V CB -0.562 31.261 31.823 -0.001 0.000 0.671 25 V HN 0.313 nan 8.190 nan 0.000 0.455 26 R N 0.157 120.657 120.500 -0.000 0.000 2.091 26 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 26 R C 2.089 178.389 176.300 -0.000 0.000 1.136 26 R CA 1.873 57.973 56.100 -0.000 0.000 0.959 26 R CB -0.466 29.834 30.300 -0.000 0.000 0.856 26 R HN 0.525 nan 8.270 nan 0.000 0.437 27 D N 0.387 120.787 120.400 -0.000 0.000 2.117 27 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 27 D C 1.794 178.093 176.300 -0.001 0.000 0.987 27 D CA 1.493 55.493 54.000 -0.000 0.000 0.829 27 D CB -0.275 40.525 40.800 -0.001 0.000 0.961 27 D HN 0.231 nan 8.370 nan 0.000 0.460 28 A N 0.562 123.381 122.820 -0.001 0.000 1.902 28 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 28 A C 2.377 179.961 177.584 -0.001 0.000 1.181 28 A CA 0.900 52.936 52.037 -0.001 0.000 0.623 28 A CB -0.723 18.276 19.000 -0.001 0.000 0.818 28 A HN 0.204 nan 8.150 nan 0.000 0.443 29 L N -0.103 121.119 121.223 -0.001 0.000 2.109 29 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 29 L C 3.020 179.890 176.870 -0.000 0.000 1.086 29 L CA 1.686 56.526 54.840 -0.000 0.000 0.760 29 L CB -0.841 41.218 42.059 -0.000 0.000 0.910 29 L HN 0.662 nan 8.230 nan 0.000 0.437 30 T N -2.462 112.092 114.554 -0.000 0.000 2.746 30 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 30 T C 1.962 176.662 174.700 0.000 0.000 1.039 30 T CA 0.982 63.082 62.100 0.000 0.000 1.142 30 T CB -0.378 68.490 68.868 0.000 0.000 0.866 30 T HN 0.290 nan 8.240 nan 0.000 0.444 31 A N 1.718 124.538 122.820 -0.000 0.000 1.902 31 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 31 A C 2.314 179.898 177.584 -0.000 0.000 1.181 31 A CA 1.977 54.014 52.037 -0.000 0.000 0.623 31 A CB -0.897 18.103 19.000 -0.001 0.000 0.818 31 A HN 0.571 nan 8.150 nan 0.000 0.443 32 E N 0.228 120.428 120.200 -0.000 0.000 2.077 32 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 32 E C 1.977 178.577 176.600 0.000 0.000 0.989 32 E CA 1.758 58.157 56.400 -0.000 0.000 0.800 32 E CB -0.233 29.466 29.700 -0.001 0.000 0.746 32 E HN 0.606 nan 8.360 nan 0.000 0.452 33 K N -0.274 120.126 120.400 0.001 0.000 2.032 33 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 33 K C 2.314 178.915 176.600 0.001 0.000 1.048 33 K CA 1.611 57.899 56.287 0.001 0.000 0.927 33 K CB -0.467 32.034 32.500 0.001 0.000 0.712 33 K HN 0.124 nan 8.250 nan 0.000 0.441 34 S N 0.369 116.069 115.700 0.001 0.000 2.368 34 S HA -0.139 4.331 4.470 -0.001 0.000 0.225 34 S C 1.693 176.294 174.600 0.002 0.000 1.030 34 S CA 1.512 59.713 58.200 0.001 0.000 0.999 34 S CB -0.097 63.104 63.200 0.001 0.000 0.844 34 S HN 0.336 nan 8.310 nan 0.000 0.459 35 K N 0.436 120.837 120.400 0.001 0.000 2.057 35 K HA 0.006 4.325 4.320 -0.001 0.000 0.207 35 K C 2.029 178.631 176.600 0.003 0.000 1.049 35 K CA 1.657 57.945 56.287 0.002 0.000 0.931 35 K CB -0.346 32.154 32.500 0.001 0.000 0.714 35 K HN 0.424 nan 8.250 nan 0.000 0.440 36 I N 1.372 121.944 120.570 0.003 0.000 2.226 36 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 36 I C 2.104 178.224 176.117 0.004 0.000 1.100 36 I CA 1.435 62.737 61.300 0.004 0.000 1.374 36 I CB -0.249 37.753 38.000 0.003 0.000 1.057 36 I HN 0.208 nan 8.210 nan 0.000 0.413 37 E N 0.186 120.388 120.200 0.003 0.000 2.077 37 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 37 E C 2.148 178.750 176.600 0.004 0.000 0.989 37 E CA 1.820 58.222 56.400 0.003 0.000 0.800 37 E CB -0.147 29.555 29.700 0.003 0.000 0.746 37 E HN 0.446 nan 8.360 nan 0.000 0.452 38 T N 1.068 115.624 114.554 0.004 0.000 2.708 38 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 38 T C 1.602 176.306 174.700 0.006 0.000 1.037 38 T CA 1.328 63.430 62.100 0.004 0.000 1.146 38 T CB -0.193 68.678 68.868 0.004 0.000 0.865 38 T HN 0.233 nan 8.240 nan 0.000 0.435 39 E N 0.489 120.693 120.200 0.007 0.000 2.110 39 E HA -0.055 4.295 4.350 -0.001 0.000 0.193 39 E C 2.187 178.792 176.600 0.009 0.000 0.988 39 E CA 0.853 57.258 56.400 0.009 0.000 0.804 39 E CB -0.278 29.428 29.700 0.010 0.000 0.745 39 E HN 0.485 nan 8.360 nan 0.000 0.458 40 I N 1.397 121.972 120.570 0.007 0.000 2.226 40 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 40 I C 2.647 178.767 176.117 0.006 0.000 1.100 40 I CA 1.139 62.443 61.300 0.006 0.000 1.374 40 I CB -0.243 37.760 38.000 0.005 0.000 1.057 40 I HN 0.037 nan 8.210 nan 0.000 0.413 41 K N 1.398 121.801 120.400 0.005 0.000 2.032 41 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 41 K C 1.774 178.377 176.600 0.005 0.000 1.048 41 K CA 2.151 58.441 56.287 0.004 0.000 0.927 41 K CB -0.216 32.287 32.500 0.004 0.000 0.712 41 K HN 0.408 nan 8.250 nan 0.000 0.441 42 N N -0.118 118.586 118.700 0.006 0.000 2.120 42 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 42 N C 1.581 177.095 175.510 0.007 0.000 1.024 42 N CA 0.848 53.902 53.050 0.007 0.000 0.852 42 N CB 0.078 38.570 38.487 0.009 0.000 1.003 42 N HN 0.072 nan 8.380 nan 0.000 0.424 43 K N 0.866 121.270 120.400 0.008 0.000 2.148 43 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 43 K C 1.812 178.415 176.600 0.004 0.000 1.050 43 K CA 0.942 57.233 56.287 0.007 0.000 0.942 43 K CB -0.207 32.298 32.500 0.009 0.000 0.724 43 K HN 0.355 nan 8.250 nan 0.000 0.446 44 M N 0.247 119.849 119.600 0.004 0.000 2.254 44 M HA -0.163 4.316 4.480 -0.001 0.000 0.265 44 M C 2.282 178.584 176.300 0.002 0.000 1.066 44 M CA 1.353 56.654 55.300 0.003 0.000 1.123 44 M CB -0.177 32.424 32.600 0.003 0.000 1.388 44 M HN 0.026 nan 8.290 nan 0.000 0.425 45 Q N 1.046 120.847 119.800 0.003 0.000 2.084 45 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 45 Q C 1.688 177.689 176.000 0.001 0.000 0.978 45 Q CA 1.774 57.578 55.803 0.002 0.000 0.844 45 Q CB -0.094 28.645 28.738 0.003 0.000 0.898 45 Q HN 0.520 nan 8.270 nan 0.000 0.426 46 Q N 0.039 119.840 119.800 0.002 0.000 2.435 46 Q HA -0.013 4.327 4.340 -0.001 0.000 0.207 46 Q C 0.381 176.380 176.000 -0.002 0.000 0.956 46 Q CA 0.192 55.995 55.803 0.000 0.000 0.917 46 Q CB 0.026 28.765 28.738 0.001 0.000 0.997 46 Q HN 0.223 nan 8.270 nan 0.000 0.497 47 K N 0.000 120.399 120.400 -0.001 0.000 2.780 47 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 47 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 47 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543