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 2ra2_1_A DATA FIRST_RESID 4 DATA SEQUENCE PNYVXHTNDG RSIVTDGKPQ TDNDTGXISY KDANGNKQQI NRTDVKEXVA DATA SEQUENCE LENLE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.156 177.300 -0.240 0.000 1.155 4 P CA 0.000 63.002 63.100 -0.162 0.000 0.800 4 P CB 0.000 31.691 31.700 -0.014 0.000 0.726 5 N N 0.979 119.528 118.700 -0.252 0.000 2.483 5 N HA 0.415 5.155 4.740 -0.000 0.000 0.269 5 N C -0.495 174.785 175.510 -0.383 0.000 1.209 5 N CA 0.479 53.431 53.050 -0.163 0.000 0.969 5 N CB 1.035 39.476 38.487 -0.076 0.000 1.173 5 N HN 0.172 nan 8.380 nan 0.000 0.475 6 Y N -1.317 118.965 120.300 -0.030 0.000 2.615 6 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 6 Y C 0.120 175.975 175.900 -0.075 0.000 1.089 6 Y CA -0.930 57.133 58.100 -0.060 0.000 1.049 6 Y CB 1.405 39.820 38.460 -0.075 0.000 1.296 6 Y HN 0.192 nan 8.280 nan 0.000 0.470 10 T N -0.587 114.010 114.554 0.071 0.000 2.824 10 T HA 0.147 4.497 4.350 -0.000 0.000 0.277 10 T C 1.056 175.766 174.700 0.017 0.000 0.975 10 T CA -0.800 61.313 62.100 0.022 0.000 0.966 10 T CB 1.065 69.936 68.868 0.005 0.000 1.054 10 T HN 0.524 nan 8.240 nan 0.000 0.533 11 N N 0.662 119.366 118.700 0.008 0.000 2.398 11 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 11 N C 0.203 175.712 175.510 -0.001 0.000 1.122 11 N CA 0.446 53.498 53.050 0.003 0.000 0.866 11 N CB -0.025 38.464 38.487 0.003 0.000 0.970 11 N HN 0.801 nan 8.380 nan 0.000 0.462 12 D N -1.248 119.152 120.400 0.000 0.000 2.615 12 D HA 0.236 4.876 4.640 -0.000 0.000 0.236 12 D C 0.840 177.137 176.300 -0.006 0.000 1.233 12 D CA -0.602 53.398 54.000 -0.001 0.000 0.829 12 D CB -0.274 40.529 40.800 0.004 0.000 1.024 12 D HN 0.015 nan 8.370 nan 0.000 0.490 13 G N 0.626 109.417 108.800 -0.014 0.000 2.246 13 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 13 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 13 G C -0.024 174.862 174.900 -0.023 0.000 1.055 13 G CA -0.191 44.893 45.100 -0.027 0.000 0.851 13 G HN 0.469 nan 8.290 nan 0.000 0.500 14 R N -0.752 119.741 120.500 -0.011 0.000 2.854 14 R HA 0.697 5.037 4.340 -0.000 0.000 0.271 14 R C -0.702 175.613 176.300 0.026 0.000 0.996 14 R CA -0.664 55.439 56.100 0.004 0.000 0.961 14 R CB 1.867 32.174 30.300 0.012 0.000 1.182 14 R HN 0.127 nan 8.270 nan 0.000 0.479 15 S N 2.049 117.774 115.700 0.041 0.000 2.733 15 S HA 0.443 4.913 4.470 -0.000 0.000 0.307 15 S C -0.496 174.138 174.600 0.056 0.000 1.127 15 S CA -0.591 57.670 58.200 0.102 0.000 1.097 15 S CB 0.483 63.747 63.200 0.108 0.000 1.003 15 S HN 0.348 nan 8.310 nan 0.000 0.477 16 I N 3.395 123.976 120.570 0.019 0.000 2.339 16 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 16 I C -0.199 175.903 176.117 -0.024 0.000 0.994 16 I CA -0.882 60.405 61.300 -0.020 0.000 1.191 16 I CB 1.489 39.418 38.000 -0.119 0.000 1.343 16 I HN 0.209 nan 8.210 nan 0.000 0.458 17 V N 5.059 124.988 119.914 0.025 0.000 2.583 17 V HA 0.299 4.419 4.120 -0.000 0.000 0.287 17 V C 0.648 176.784 176.094 0.070 0.000 1.051 17 V CA -0.250 62.075 62.300 0.041 0.000 1.010 17 V CB 1.250 33.101 31.823 0.046 0.000 0.988 17 V HN 0.885 nan 8.190 nan 0.000 0.478 18 T N 0.069 114.674 114.554 0.085 0.000 2.932 18 T HA 0.535 4.885 4.350 -0.000 0.000 0.289 18 T C -0.828 173.948 174.700 0.127 0.000 1.039 18 T CA -0.806 61.382 62.100 0.147 0.000 1.024 18 T CB 1.860 70.821 68.868 0.155 0.000 1.090 18 T HN 0.615 nan 8.240 nan 0.000 0.496 19 D N 0.330 120.811 120.400 0.134 0.000 2.473 19 D HA 0.563 5.203 4.640 -0.000 0.000 0.226 19 D C 0.626 176.984 176.300 0.096 0.000 1.089 19 D CA 1.019 55.072 54.000 0.089 0.000 0.883 19 D CB -0.224 40.618 40.800 0.069 0.000 1.029 19 D HN 1.186 nan 8.370 nan 0.000 0.517 20 G N 2.749 111.606 108.800 0.095 0.000 2.655 20 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.680 20 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.680 20 G C -0.699 174.316 174.900 0.191 0.000 1.302 20 G CA -0.791 44.372 45.100 0.106 0.000 0.872 20 G HN 0.600 nan 8.290 nan 0.000 0.540 21 K N 1.433 121.951 120.400 0.198 0.000 2.297 21 K HA 0.489 4.809 4.320 -0.000 0.000 0.286 21 K C -1.371 175.289 176.600 0.101 0.000 1.053 21 K CA -1.212 55.215 56.287 0.233 0.000 0.940 21 K CB 0.737 33.371 32.500 0.223 0.000 1.019 21 K HN 0.442 nan 8.250 nan 0.000 0.475 22 P HA 0.027 nan 4.420 nan 0.000 0.274 22 P C -1.471 175.831 177.300 0.003 0.000 1.256 22 P CA -0.163 62.964 63.100 0.045 0.000 0.795 22 P CB 0.725 32.438 31.700 0.022 0.000 1.038 23 Q N -2.111 117.703 119.800 0.024 0.000 2.578 23 Q HA 0.381 4.721 4.340 -0.000 0.000 0.284 23 Q C -1.296 174.712 176.000 0.014 0.000 0.960 23 Q CA -0.936 54.871 55.803 0.006 0.000 0.809 23 Q CB 0.305 29.048 28.738 0.009 0.000 1.462 23 Q HN 0.218 nan 8.270 nan 0.000 0.392 24 T N 1.999 116.554 114.554 0.003 0.000 2.902 24 T HA -0.002 4.348 4.350 -0.000 0.000 0.301 24 T C -0.257 174.448 174.700 0.009 0.000 1.012 24 T CA 0.176 62.279 62.100 0.006 0.000 1.151 24 T CB 0.232 69.099 68.868 -0.001 0.000 0.946 24 T HN 0.486 nan 8.240 nan 0.000 0.542 25 D N 2.542 122.949 120.400 0.011 0.000 2.383 25 D HA 0.020 4.660 4.640 -0.000 0.000 0.252 25 D C 1.000 177.302 176.300 0.004 0.000 1.166 25 D CA -0.002 54.002 54.000 0.007 0.000 0.879 25 D CB 0.515 41.318 40.800 0.006 0.000 1.164 25 D HN 0.512 nan 8.370 nan 0.000 0.462 26 N N 2.666 121.367 118.700 0.002 0.000 2.272 26 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 26 N C 0.621 176.132 175.510 0.000 0.000 1.014 26 N CA 0.794 53.844 53.050 0.001 0.000 0.870 26 N CB 0.370 38.857 38.487 0.001 0.000 0.975 26 N HN 0.493 nan 8.380 nan 0.000 0.433 27 D N -0.712 119.688 120.400 -0.000 0.000 2.259 27 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 27 D C 2.114 178.414 176.300 0.000 0.000 0.961 27 D CA 1.294 55.294 54.000 -0.001 0.000 0.878 27 D CB -0.109 40.689 40.800 -0.002 0.000 1.009 27 D HN 0.356 nan 8.370 nan 0.000 0.490 28 T N -2.209 112.345 114.554 0.001 0.000 3.015 28 T HA 0.411 4.761 4.350 -0.000 0.000 0.250 28 T C 1.180 175.882 174.700 0.004 0.000 1.057 28 T CA 0.623 62.724 62.100 0.002 0.000 1.066 28 T CB 0.980 69.849 68.868 0.003 0.000 0.959 28 T HN 0.296 nan 8.240 nan 0.000 0.488 32 S N 5.943 121.704 115.700 0.101 0.000 2.508 32 S HA 0.828 5.298 4.470 -0.000 0.000 0.284 32 S C -1.071 173.632 174.600 0.172 0.000 1.192 32 S CA -0.181 58.071 58.200 0.085 0.000 1.070 32 S CB 0.753 63.967 63.200 0.023 0.000 1.004 32 S HN 0.502 nan 8.310 nan 0.000 0.493 33 Y N 1.512 121.811 120.300 -0.002 0.000 2.670 33 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 33 Y C -1.415 174.492 175.900 0.012 0.000 1.185 33 Y CA -1.342 56.762 58.100 0.006 0.000 1.053 33 Y CB 0.870 39.333 38.460 0.004 0.000 1.298 33 Y HN 0.285 nan 8.280 nan 0.000 0.459 34 K N 2.691 123.173 120.400 0.137 0.000 2.265 34 K HA 0.241 4.561 4.320 -0.000 0.000 0.267 34 K C -1.175 175.517 176.600 0.154 0.000 0.994 34 K CA -0.534 55.775 56.287 0.036 0.000 0.860 34 K CB 1.478 34.008 32.500 0.051 0.000 1.099 34 K HN 0.940 nan 8.250 nan 0.000 0.448 35 D N 0.461 120.902 120.400 0.067 0.000 2.393 35 D HA 0.108 4.748 4.640 -0.000 0.000 0.246 35 D C 0.908 177.268 176.300 0.099 0.000 1.275 35 D CA -0.539 53.553 54.000 0.153 0.000 0.979 35 D CB 0.433 41.292 40.800 0.097 0.000 1.101 35 D HN 0.353 nan 8.370 nan 0.000 0.505 36 A N -0.254 122.622 122.820 0.093 0.000 2.259 36 A HA -0.162 4.158 4.320 -0.000 0.000 0.212 36 A C 1.090 178.698 177.584 0.040 0.000 1.178 36 A CA 0.920 52.994 52.037 0.061 0.000 0.734 36 A CB -1.109 17.924 19.000 0.055 0.000 0.774 36 A HN 0.645 nan 8.150 nan 0.000 0.481 37 N N -1.862 116.858 118.700 0.034 0.000 2.171 37 N HA 0.313 5.053 4.740 -0.000 0.000 0.212 37 N C 0.860 176.377 175.510 0.012 0.000 1.184 37 N CA 0.293 53.355 53.050 0.019 0.000 0.888 37 N CB 0.631 39.126 38.487 0.014 0.000 1.038 37 N HN 0.485 nan 8.380 nan 0.000 0.517 38 G N 1.138 109.947 108.800 0.015 0.000 2.143 38 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.249 38 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.249 38 G C -0.502 174.390 174.900 -0.012 0.000 0.981 38 G CA -0.376 44.728 45.100 0.007 0.000 0.665 38 G HN 0.267 nan 8.290 nan 0.000 0.528 39 N N 0.907 119.591 118.700 -0.026 0.000 2.455 39 N HA 0.344 5.084 4.740 -0.000 0.000 0.280 39 N C 0.233 175.677 175.510 -0.110 0.000 1.055 39 N CA -0.199 52.818 53.050 -0.054 0.000 0.961 39 N CB 1.041 39.499 38.487 -0.049 0.000 1.121 39 N HN 0.371 nan 8.380 nan 0.000 0.476 40 K N 1.951 122.282 120.400 -0.115 0.000 2.401 40 K HA 0.136 4.456 4.320 -0.000 0.000 0.278 40 K C 0.105 176.547 176.600 -0.264 0.000 1.018 40 K CA -0.060 56.123 56.287 -0.172 0.000 0.981 40 K CB 0.561 32.997 32.500 -0.107 0.000 0.933 40 K HN 0.363 nan 8.250 nan 0.000 0.477 41 Q N 1.732 121.250 119.800 -0.470 0.000 2.501 41 Q HA 0.310 4.650 4.340 -0.000 0.000 0.288 41 Q C -1.111 174.636 176.000 -0.422 0.000 1.051 41 Q CA -0.790 54.693 55.803 -0.533 0.000 0.788 41 Q CB 2.535 30.719 28.738 -0.924 0.000 1.469 41 Q HN 0.534 nan 8.270 nan 0.000 0.416 42 Q N 0.886 120.591 119.800 -0.159 0.000 2.347 42 Q HA 0.729 5.069 4.340 -0.000 0.000 0.271 42 Q C -1.025 175.051 176.000 0.127 0.000 1.064 42 Q CA -0.515 55.296 55.803 0.014 0.000 0.800 42 Q CB 3.130 31.867 28.738 -0.000 0.000 1.304 42 Q HN 0.584 nan 8.270 nan 0.000 0.438 43 I N 1.481 122.168 120.570 0.196 0.000 2.686 43 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 43 I C -1.065 175.100 176.117 0.080 0.000 1.114 43 I CA -0.811 60.581 61.300 0.152 0.000 1.038 43 I CB 1.909 40.021 38.000 0.186 0.000 1.238 43 I HN 0.591 nan 8.210 nan 0.000 0.420 44 N N 5.823 124.552 118.700 0.049 0.000 2.483 44 N HA 0.060 4.800 4.740 -0.000 0.000 0.264 44 N C 0.901 176.420 175.510 0.015 0.000 1.197 44 N CA 0.447 53.513 53.050 0.027 0.000 0.927 44 N CB 1.172 39.671 38.487 0.020 0.000 1.065 44 N HN 0.709 nan 8.380 nan 0.000 0.461 45 R N 2.240 122.744 120.500 0.007 0.000 2.127 45 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 45 R C 1.108 177.403 176.300 -0.009 0.000 1.134 45 R CA 1.764 57.860 56.100 -0.008 0.000 0.975 45 R CB -0.105 30.189 30.300 -0.011 0.000 0.865 45 R HN 0.593 nan 8.270 nan 0.000 0.447 46 T N 0.180 114.733 114.554 -0.002 0.000 2.849 46 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 46 T C 1.030 175.729 174.700 -0.002 0.000 1.066 46 T CA 1.653 63.752 62.100 -0.002 0.000 1.130 46 T CB -0.224 68.645 68.868 0.001 0.000 0.864 46 T HN 0.322 nan 8.240 nan 0.000 0.481 47 D N 0.743 121.143 120.400 -0.000 0.000 2.340 47 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 47 D C -0.298 175.998 176.300 -0.007 0.000 1.039 47 D CA 0.020 54.021 54.000 0.001 0.000 0.866 47 D CB 0.146 40.950 40.800 0.008 0.000 0.913 47 D HN 0.115 nan 8.370 nan 0.000 0.523 48 V N 1.825 121.729 119.914 -0.016 0.000 2.311 48 V HA 0.171 4.291 4.120 -0.000 0.000 0.275 48 V C 1.352 177.434 176.094 -0.019 0.000 1.022 48 V CA -0.620 61.663 62.300 -0.029 0.000 0.830 48 V CB 1.463 33.250 31.823 -0.060 0.000 1.012 48 V HN -0.004 nan 8.190 nan 0.000 0.452 49 K N 4.132 124.534 120.400 0.004 0.000 2.062 49 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 49 K C 0.589 177.191 176.600 0.003 0.000 1.051 49 K CA 1.469 57.764 56.287 0.014 0.000 0.941 49 K CB 0.475 33.000 32.500 0.041 0.000 0.719 49 K HN 0.921 nan 8.250 nan 0.000 0.440 53 A N 5.488 128.349 122.820 0.069 0.000 2.440 53 A HA 0.731 5.051 4.320 -0.000 0.000 0.251 53 A C -0.457 177.012 177.584 -0.191 0.000 1.089 53 A CA 0.061 51.972 52.037 -0.210 0.000 0.779 53 A CB 0.207 19.108 19.000 -0.165 0.000 1.022 53 A HN 0.805 nan 8.150 nan 0.000 0.492 54 L N 2.166 123.223 121.223 -0.277 0.000 2.295 54 L HA 0.317 4.657 4.340 -0.000 0.000 0.285 54 L C 0.778 177.555 176.870 -0.155 0.000 1.035 54 L CA -0.393 54.351 54.840 -0.160 0.000 0.806 54 L CB 1.454 43.436 42.059 -0.128 0.000 1.214 54 L HN 0.871 nan 8.230 nan 0.000 0.426 55 E N 2.524 122.666 120.200 -0.097 0.000 2.392 55 E HA -0.079 4.271 4.350 -0.000 0.000 0.264 55 E C -0.247 176.310 176.600 -0.072 0.000 1.024 55 E CA -0.386 55.966 56.400 -0.079 0.000 0.903 55 E CB 0.716 30.386 29.700 -0.051 0.000 0.963 55 E HN 0.458 nan 8.360 nan 0.000 0.432 56 N N 4.426 123.087 118.700 -0.066 0.000 2.400 56 N HA 0.002 4.742 4.740 -0.000 0.000 0.267 56 N C 0.067 175.555 175.510 -0.036 0.000 1.208 56 N CA 0.228 53.246 53.050 -0.052 0.000 0.951 56 N CB 0.226 38.685 38.487 -0.047 0.000 1.227 56 N HN 0.496 nan 8.380 nan 0.000 0.488 57 L N 1.695 122.900 121.223 -0.031 0.000 2.607 57 L HA 0.285 4.625 4.340 -0.000 0.000 0.228 57 L C 0.306 177.166 176.870 -0.017 0.000 1.123 57 L CA -0.248 54.579 54.840 -0.022 0.000 0.890 57 L CB -0.677 41.370 42.059 -0.019 0.000 1.103 57 L HN 0.568 nan 8.230 nan 0.000 0.468 58 E N 0.000 120.190 120.200 -0.017 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.392 56.400 -0.012 0.000 0.976 58 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440