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 3he4_1_B DATA FIRST_RESID 1 DATA SEQUENCE NTVKELKNYI QELEERNAEL KNLKEHLKFA KAELEFELAA HKFE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.517 175.510 0.012 0.000 1.280 1 N CA 0.000 53.054 53.050 0.007 0.000 0.885 1 N CB 0.000 38.493 38.487 0.009 0.000 1.341 2 T N 0.687 115.246 114.554 0.009 0.000 2.940 2 T HA 0.110 4.460 4.350 0.000 0.000 0.309 2 T C 1.788 176.499 174.700 0.018 0.000 1.056 2 T CA 0.005 62.112 62.100 0.011 0.000 1.137 2 T CB 1.512 70.384 68.868 0.007 0.000 0.976 2 T HN 0.013 nan 8.240 nan 0.000 0.547 3 V N 3.698 123.622 119.914 0.016 0.000 2.392 3 V HA -0.191 3.930 4.120 0.000 0.000 0.249 3 V C 2.515 178.623 176.094 0.023 0.000 1.059 3 V CA 1.921 64.233 62.300 0.019 0.000 1.051 3 V CB -0.549 31.282 31.823 0.014 0.000 0.658 3 V HN 0.830 nan 8.190 nan 0.000 0.455 4 K N 0.117 120.529 120.400 0.019 0.000 2.026 4 K HA -0.214 4.106 4.320 0.000 0.000 0.208 4 K C 2.110 178.728 176.600 0.030 0.000 1.048 4 K CA 1.823 58.122 56.287 0.020 0.000 0.929 4 K CB -0.138 32.370 32.500 0.014 0.000 0.713 4 K HN 0.593 nan 8.250 nan 0.000 0.439 5 E N 0.679 120.896 120.200 0.028 0.000 2.058 5 E HA -0.212 4.138 4.350 0.000 0.000 0.194 5 E C 2.147 178.792 176.600 0.074 0.000 0.997 5 E CA 1.411 57.833 56.400 0.035 0.000 0.801 5 E CB -0.163 29.546 29.700 0.014 0.000 0.746 5 E HN 0.281 nan 8.360 nan 0.000 0.450 6 L N 1.082 122.350 121.223 0.075 0.000 2.042 6 L HA -0.235 4.105 4.340 0.000 0.000 0.210 6 L C 2.390 179.320 176.870 0.100 0.000 1.076 6 L CA 1.408 56.314 54.840 0.110 0.000 0.749 6 L CB -0.331 41.773 42.059 0.074 0.000 0.893 6 L HN 0.077 nan 8.230 nan 0.000 0.432 7 K N -0.638 119.798 120.400 0.060 0.000 2.211 7 K HA -0.123 4.198 4.320 0.000 0.000 0.203 7 K C 1.804 178.431 176.600 0.045 0.000 1.050 7 K CA 0.961 57.270 56.287 0.038 0.000 0.945 7 K CB -0.199 32.315 32.500 0.024 0.000 0.732 7 K HN 0.236 nan 8.250 nan 0.000 0.451 8 N N 0.576 119.317 118.700 0.069 0.000 2.171 8 N HA -0.158 4.583 4.740 0.000 0.000 0.184 8 N C 1.602 177.188 175.510 0.126 0.000 1.021 8 N CA 0.937 54.033 53.050 0.076 0.000 0.854 8 N CB -0.304 38.225 38.487 0.070 0.000 0.994 8 N HN 0.173 nan 8.380 nan 0.000 0.426 9 Y N 1.427 121.727 120.300 -0.001 0.000 2.200 9 Y HA 0.026 4.576 4.550 -0.000 0.000 0.290 9 Y C 2.036 177.935 175.900 -0.001 0.000 1.137 9 Y CA 0.989 59.089 58.100 -0.001 0.000 1.163 9 Y CB -0.564 37.895 38.460 -0.001 0.000 0.988 9 Y HN 0.026 nan 8.280 nan 0.000 0.518 10 I N 0.034 120.553 120.570 -0.086 0.000 2.208 10 I HA -0.353 3.817 4.170 0.000 0.000 0.245 10 I C 2.473 178.519 176.117 -0.119 0.000 1.097 10 I CA 1.808 63.005 61.300 -0.171 0.000 1.363 10 I CB -0.444 37.509 38.000 -0.077 0.000 1.051 10 I HN 0.224 nan 8.210 nan 0.000 0.413 11 Q N 1.497 121.270 119.800 -0.045 0.000 2.112 11 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 11 Q C 1.857 177.838 176.000 -0.032 0.000 0.987 11 Q CA 2.027 57.814 55.803 -0.026 0.000 0.858 11 Q CB -0.157 28.583 28.738 0.003 0.000 0.905 11 Q HN 0.521 nan 8.270 nan 0.000 0.420 12 E N -0.341 119.846 120.200 -0.021 0.000 2.072 12 E HA -0.120 4.230 4.350 0.000 0.000 0.191 12 E C 2.124 178.683 176.600 -0.069 0.000 0.985 12 E CA 1.137 57.533 56.400 -0.006 0.000 0.801 12 E CB -0.177 29.577 29.700 0.091 0.000 0.750 12 E HN 0.349 nan 8.360 nan 0.000 0.452 13 L N 0.986 122.092 121.223 -0.196 0.000 2.042 13 L HA -0.217 4.123 4.340 0.000 0.000 0.210 13 L C 2.272 179.068 176.870 -0.124 0.000 1.076 13 L CA 1.321 56.026 54.840 -0.225 0.000 0.749 13 L CB -0.241 41.578 42.059 -0.400 0.000 0.893 13 L HN 0.134 nan 8.230 nan 0.000 0.432 14 E N -0.485 119.653 120.200 -0.103 0.000 2.208 14 E HA -0.178 4.172 4.350 0.000 0.000 0.193 14 E C 2.045 178.620 176.600 -0.042 0.000 0.988 14 E CA 0.602 56.964 56.400 -0.065 0.000 0.828 14 E CB 0.139 29.806 29.700 -0.055 0.000 0.763 14 E HN 0.481 nan 8.360 nan 0.000 0.478 15 E N 0.465 120.642 120.200 -0.037 0.000 2.047 15 E HA -0.183 4.167 4.350 0.000 0.000 0.191 15 E C 2.144 178.733 176.600 -0.019 0.000 0.987 15 E CA 0.705 57.092 56.400 -0.021 0.000 0.799 15 E CB -0.011 29.682 29.700 -0.011 0.000 0.752 15 E HN 0.044 nan 8.360 nan 0.000 0.449 16 R N 1.203 121.690 120.500 -0.022 0.000 2.092 16 R HA -0.111 4.229 4.340 0.000 0.000 0.231 16 R C 2.153 178.441 176.300 -0.020 0.000 1.119 16 R CA 1.313 57.403 56.100 -0.016 0.000 0.970 16 R CB -0.135 30.159 30.300 -0.011 0.000 0.864 16 R HN 0.118 nan 8.270 nan 0.000 0.440 17 N N 0.066 118.748 118.700 -0.030 0.000 2.104 17 N HA -0.197 4.543 4.740 0.000 0.000 0.190 17 N C 1.563 177.061 175.510 -0.020 0.000 1.024 17 N CA 1.533 54.566 53.050 -0.028 0.000 0.853 17 N CB -0.066 38.398 38.487 -0.037 0.000 1.008 17 N HN 0.353 nan 8.380 nan 0.000 0.424 18 A N 1.135 123.944 122.820 -0.018 0.000 1.902 18 A HA -0.150 4.171 4.320 0.000 0.000 0.217 18 A C 2.026 179.605 177.584 -0.008 0.000 1.181 18 A CA 1.360 53.389 52.037 -0.012 0.000 0.623 18 A CB -0.548 18.446 19.000 -0.011 0.000 0.818 18 A HN 0.456 nan 8.150 nan 0.000 0.443 19 E N -0.205 119.989 120.200 -0.010 0.000 2.051 19 E HA -0.162 4.188 4.350 0.000 0.000 0.192 19 E C 2.011 178.606 176.600 -0.007 0.000 0.991 19 E CA 1.243 57.638 56.400 -0.008 0.000 0.799 19 E CB -0.305 29.390 29.700 -0.008 0.000 0.748 19 E HN 0.619 nan 8.360 nan 0.000 0.449 20 L N 0.929 122.147 121.223 -0.008 0.000 2.017 20 L HA -0.212 4.128 4.340 0.000 0.000 0.208 20 L C 2.469 179.334 176.870 -0.008 0.000 1.073 20 L CA 1.324 56.160 54.840 -0.007 0.000 0.745 20 L CB -0.349 41.705 42.059 -0.010 0.000 0.894 20 L HN 0.047 nan 8.230 nan 0.000 0.432 21 K N -0.299 120.094 120.400 -0.011 0.000 2.063 21 K HA -0.199 4.121 4.320 0.000 0.000 0.208 21 K C 1.972 178.568 176.600 -0.007 0.000 1.048 21 K CA 1.491 57.770 56.287 -0.014 0.000 0.928 21 K CB -0.209 32.283 32.500 -0.013 0.000 0.713 21 K HN 0.208 nan 8.250 nan 0.000 0.442 22 N N 1.143 119.846 118.700 0.004 0.000 2.025 22 N HA -0.165 4.575 4.740 0.000 0.000 0.194 22 N C 1.679 177.212 175.510 0.039 0.000 1.044 22 N CA 0.916 53.979 53.050 0.022 0.000 0.851 22 N CB -0.410 38.086 38.487 0.014 0.000 1.036 22 N HN 0.018 nan 8.380 nan 0.000 0.422 23 L N 1.914 123.150 121.223 0.021 0.000 2.013 23 L HA -0.166 4.174 4.340 0.000 0.000 0.212 23 L C 2.157 179.062 176.870 0.059 0.000 1.073 23 L CA 1.882 56.746 54.840 0.039 0.000 0.753 23 L CB -0.804 41.263 42.059 0.014 0.000 0.890 23 L HN 0.182 nan 8.230 nan 0.000 0.432 24 K N -0.644 119.763 120.400 0.011 0.000 2.063 24 K HA -0.273 4.047 4.320 0.000 0.000 0.208 24 K C 2.175 178.730 176.600 -0.075 0.000 1.048 24 K CA 1.997 58.270 56.287 -0.024 0.000 0.928 24 K CB -0.236 32.241 32.500 -0.038 0.000 0.713 24 K HN 0.553 nan 8.250 nan 0.000 0.442 25 E N -0.353 119.795 120.200 -0.087 0.000 2.106 25 E HA -0.235 4.115 4.350 0.000 0.000 0.192 25 E C 2.110 178.563 176.600 -0.244 0.000 0.984 25 E CA 0.857 57.110 56.400 -0.244 0.000 0.806 25 E CB -0.108 29.505 29.700 -0.145 0.000 0.750 25 E HN 0.430 nan 8.360 nan 0.000 0.458 26 H N 0.899 119.936 119.070 -0.056 0.000 2.293 26 H HA -0.131 4.425 4.556 0.000 0.000 0.300 26 H C 2.182 177.531 175.328 0.034 0.000 1.082 26 H CA 1.692 57.783 56.048 0.072 0.000 1.308 26 H CB -0.147 29.655 29.762 0.067 0.000 1.375 26 H HN 0.209 nan 8.280 nan 0.000 0.495 27 L N 0.710 121.944 121.223 0.017 0.000 2.131 27 L HA -0.172 4.169 4.340 0.000 0.000 0.210 27 L C 2.922 179.731 176.870 -0.100 0.000 1.092 27 L CA 1.262 56.079 54.840 -0.039 0.000 0.759 27 L CB -0.412 41.661 42.059 0.023 0.000 0.903 27 L HN 0.260 nan 8.230 nan 0.000 0.435 28 K N 0.352 120.648 120.400 -0.175 0.000 2.002 28 K HA -0.198 4.122 4.320 0.000 0.000 0.209 28 K C 2.175 178.667 176.600 -0.179 0.000 1.048 28 K CA 1.696 57.844 56.287 -0.232 0.000 0.930 28 K CB -0.129 32.133 32.500 -0.398 0.000 0.714 28 K HN 0.037 nan 8.250 nan 0.000 0.438 29 F N 0.949 120.849 119.950 -0.083 0.000 2.102 29 F HA -0.091 4.438 4.527 0.002 0.000 0.298 29 F C 2.546 178.277 175.800 -0.115 0.000 1.105 29 F CA 1.062 59.004 58.000 -0.097 0.000 1.239 29 F CB -1.133 37.802 39.000 -0.109 0.000 0.991 29 F HN 0.137 nan 8.300 nan 0.000 0.474 30 A N -0.016 122.805 122.820 0.002 0.000 1.908 30 A HA -0.280 4.040 4.320 0.000 0.000 0.218 30 A C 2.330 179.911 177.584 -0.005 0.000 1.181 30 A CA 2.126 54.130 52.037 -0.055 0.000 0.627 30 A CB -0.878 18.030 19.000 -0.153 0.000 0.818 30 A HN 0.382 nan 8.150 nan 0.000 0.445 31 K N -0.342 120.053 120.400 -0.008 0.000 2.026 31 K HA -0.096 4.224 4.320 0.000 0.000 0.208 31 K C 2.166 178.785 176.600 0.033 0.000 1.048 31 K CA 1.318 57.610 56.287 0.008 0.000 0.929 31 K CB -0.392 32.104 32.500 -0.007 0.000 0.713 31 K HN 0.344 nan 8.250 nan 0.000 0.439 32 A N 1.474 124.321 122.820 0.046 0.000 1.908 32 A HA -0.223 4.097 4.320 0.000 0.000 0.218 32 A C 1.848 179.487 177.584 0.092 0.000 1.181 32 A CA 1.930 54.011 52.037 0.073 0.000 0.627 32 A CB -0.535 18.523 19.000 0.097 0.000 0.818 32 A HN 0.542 nan 8.150 nan 0.000 0.445 33 E N -0.438 119.805 120.200 0.072 0.000 2.106 33 E HA -0.107 4.243 4.350 0.000 0.000 0.192 33 E C 1.929 178.596 176.600 0.111 0.000 0.984 33 E CA 0.992 57.438 56.400 0.078 0.000 0.806 33 E CB -0.235 29.485 29.700 0.033 0.000 0.750 33 E HN 0.635 nan 8.360 nan 0.000 0.458 34 L N 0.828 122.094 121.223 0.070 0.000 2.072 34 L HA -0.150 4.190 4.340 0.000 0.000 0.205 34 L C 2.268 179.163 176.870 0.040 0.000 1.079 34 L CA 1.073 55.943 54.840 0.050 0.000 0.752 34 L CB -0.192 41.886 42.059 0.033 0.000 0.906 34 L HN 0.091 nan 8.230 nan 0.000 0.436 35 E N -0.545 119.690 120.200 0.059 0.000 2.153 35 E HA -0.251 4.099 4.350 0.000 0.000 0.194 35 E C 1.943 178.579 176.600 0.060 0.000 0.988 35 E CA 1.273 57.702 56.400 0.048 0.000 0.811 35 E CB -0.065 29.672 29.700 0.061 0.000 0.746 35 E HN 0.376 nan 8.360 nan 0.000 0.466 36 F N 1.834 121.764 119.950 -0.034 0.000 2.098 36 F HA -0.108 4.418 4.527 -0.001 0.000 0.294 36 F C 2.353 178.108 175.800 -0.075 0.000 1.107 36 F CA 1.528 59.504 58.000 -0.040 0.000 1.234 36 F CB -0.028 38.952 39.000 -0.033 0.000 1.002 36 F HN -0.116 nan 8.300 nan 0.000 0.472 37 E N 0.189 120.405 120.200 0.028 0.000 2.097 37 E HA -0.282 4.068 4.350 0.000 0.000 0.196 37 E C 2.191 178.495 176.600 -0.493 0.000 1.000 37 E CA 1.611 57.931 56.400 -0.133 0.000 0.804 37 E CB -0.366 29.334 29.700 0.000 0.000 0.740 37 E HN 0.462 nan 8.360 nan 0.000 0.454 38 L N 0.524 121.509 121.223 -0.396 0.000 2.056 38 L HA -0.062 4.278 4.340 0.000 0.000 0.207 38 L C 2.327 178.949 176.870 -0.413 0.000 1.078 38 L CA 1.897 56.440 54.840 -0.494 0.000 0.749 38 L CB -0.493 41.464 42.059 -0.171 0.000 0.901 38 L HN 0.192 nan 8.230 nan 0.000 0.433 39 A N -0.737 121.921 122.820 -0.270 0.000 1.930 39 A HA -0.106 4.214 4.320 0.000 0.000 0.217 39 A C 2.437 179.975 177.584 -0.076 0.000 1.175 39 A CA 1.522 53.484 52.037 -0.125 0.000 0.627 39 A CB -1.049 17.895 19.000 -0.093 0.000 0.815 39 A HN 0.495 nan 8.150 nan 0.000 0.443 40 A N -0.412 122.196 122.820 -0.352 0.000 1.978 40 A HA -0.233 4.087 4.320 0.000 0.000 0.220 40 A C 1.795 179.413 177.584 0.058 0.000 1.170 40 A CA 1.742 53.646 52.037 -0.222 0.000 0.636 40 A CB -1.154 17.605 19.000 -0.401 0.000 0.810 40 A HN 0.787 nan 8.150 nan 0.000 0.448 41 H N -0.266 118.790 119.070 -0.022 0.000 2.426 41 H HA -0.134 4.423 4.556 0.001 0.000 0.298 41 H C 1.607 176.908 175.328 -0.046 0.000 1.107 41 H CA 1.445 57.479 56.048 -0.024 0.000 1.298 41 H CB -0.015 29.726 29.762 -0.035 0.000 1.377 41 H HN 0.506 nan 8.280 nan 0.000 0.519 42 K N 0.151 120.557 120.400 0.010 0.000 2.459 42 K HA 0.075 4.395 4.320 0.000 0.000 0.193 42 K C -0.513 175.847 176.600 -0.400 0.000 1.030 42 K CA 0.183 56.328 56.287 -0.237 0.000 1.026 42 K CB 0.483 32.739 32.500 -0.407 0.000 0.809 42 K HN 0.069 nan 8.250 nan 0.000 0.504 43 F N 1.102 121.035 119.950 -0.027 0.000 2.507 43 F HA 0.315 4.841 4.527 -0.001 0.000 0.327 43 F C 0.573 176.365 175.800 -0.013 0.000 1.068 43 F CA -1.002 56.981 58.000 -0.027 0.000 0.965 43 F CB 1.501 40.472 39.000 -0.049 0.000 1.192 43 F HN -0.181 nan 8.300 nan 0.000 0.476 44 E N 0.000 120.315 120.200 0.192 0.000 0.000 44 E HA 0.000 4.350 4.350 0.000 0.000 0.000 44 E CA 0.000 56.465 56.400 0.109 0.000 0.000 44 E CB 0.000 29.738 29.700 0.063 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000