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 1ofs_1_D DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLSDVV SLKDVVPEWV RIGFSATTGA EYAAHEVLSW SFHSELSG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.075 176.094 -0.032 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 T N 3.651 118.187 114.554 -0.029 0.000 2.786 2 T HA 0.716 5.071 4.350 0.008 0.000 0.283 2 T C -0.189 174.440 174.700 -0.119 0.000 0.992 2 T CA -0.364 61.681 62.100 -0.091 0.000 0.954 2 T CB 1.532 70.381 68.868 -0.032 0.000 0.934 2 T HN 0.971 nan 8.240 nan 0.000 0.440 3 S N 2.659 118.202 115.700 -0.263 0.000 2.599 3 S HA 0.859 5.334 4.470 0.008 0.000 0.294 3 S C -1.594 172.747 174.600 -0.432 0.000 1.094 3 S CA -0.848 57.239 58.200 -0.188 0.000 0.931 3 S CB 1.306 64.463 63.200 -0.071 0.000 1.093 3 S HN 0.579 nan 8.310 nan 0.000 0.488 4 Y N -0.483 119.824 120.300 0.012 0.000 2.524 4 Y HA 0.760 5.314 4.550 0.007 0.000 0.347 4 Y C 0.321 176.230 175.900 0.016 0.000 1.005 4 Y CA -0.714 57.393 58.100 0.013 0.000 1.025 4 Y CB 2.559 41.026 38.460 0.013 0.000 1.275 4 Y HN 0.869 nan 8.280 nan 0.000 0.460 5 T N 2.621 117.275 114.554 0.166 0.000 2.903 5 T HA 0.775 5.130 4.350 0.008 0.000 0.299 5 T C -2.280 172.474 174.700 0.090 0.000 1.093 5 T CA -0.483 61.679 62.100 0.103 0.000 1.002 5 T CB 1.236 70.140 68.868 0.060 0.000 1.127 5 T HN 0.562 nan 8.240 nan 0.000 0.488 6 L N 3.193 124.456 121.223 0.068 0.000 2.549 6 L HA 0.816 5.161 4.340 0.008 0.000 0.259 6 L C -1.246 175.649 176.870 0.042 0.000 0.934 6 L CA 0.021 54.893 54.840 0.052 0.000 0.865 6 L CB 2.030 44.118 42.059 0.049 0.000 1.352 6 L HN 0.845 nan 8.230 nan 0.000 0.410 7 S N 1.995 117.715 115.700 0.034 0.000 2.570 7 S HA 0.943 5.418 4.470 0.008 0.000 0.270 7 S C -1.603 173.011 174.600 0.023 0.000 1.149 7 S CA -0.705 57.512 58.200 0.028 0.000 0.837 7 S CB 2.403 65.619 63.200 0.026 0.000 1.124 7 S HN 0.785 nan 8.310 nan 0.000 0.465 8 D N -0.482 119.930 120.400 0.020 0.000 2.671 8 D HA 0.388 5.033 4.640 0.008 0.000 0.273 8 D C -1.475 174.833 176.300 0.014 0.000 1.264 8 D CA -0.346 53.663 54.000 0.016 0.000 0.788 8 D CB 2.235 43.044 40.800 0.015 0.000 1.324 8 D HN 0.522 nan 8.370 nan 0.000 0.424 9 V N 1.461 121.382 119.914 0.011 0.000 2.406 9 V HA 0.451 4.576 4.120 0.008 0.000 0.272 9 V C -0.024 176.074 176.094 0.008 0.000 1.043 9 V CA -0.435 61.870 62.300 0.008 0.000 0.915 9 V CB 1.210 33.037 31.823 0.006 0.000 0.988 9 V HN 0.317 nan 8.190 nan 0.000 0.466 10 V N 4.467 124.386 119.914 0.008 0.000 2.443 10 V HA 0.308 4.433 4.120 0.008 0.000 0.293 10 V C 0.393 176.490 176.094 0.004 0.000 1.021 10 V CA -0.500 61.805 62.300 0.008 0.000 0.848 10 V CB 2.197 34.027 31.823 0.011 0.000 0.998 10 V HN 0.938 nan 8.190 nan 0.000 0.424 11 S N 5.293 120.994 115.700 0.003 0.000 3.919 11 S HA 0.139 4.614 4.470 0.008 0.000 0.245 11 S C 1.124 175.723 174.600 -0.001 0.000 1.344 11 S CA -0.361 57.839 58.200 -0.000 0.000 0.896 11 S CB 0.034 63.234 63.200 -0.000 0.000 1.557 11 S HN 0.566 nan 8.310 nan 0.000 0.468 12 L N 3.436 124.658 121.223 -0.002 0.000 1.997 12 L HA -0.199 4.146 4.340 0.008 0.000 0.216 12 L C 2.633 179.499 176.870 -0.007 0.000 1.074 12 L CA 2.333 57.172 54.840 -0.002 0.000 0.763 12 L CB -0.695 41.362 42.059 -0.004 0.000 0.890 12 L HN 0.793 nan 8.230 nan 0.000 0.434 13 K N -1.399 118.994 120.400 -0.012 0.000 2.360 13 K HA -0.194 4.131 4.320 0.008 0.000 0.201 13 K C 0.893 177.489 176.600 -0.007 0.000 1.046 13 K CA 1.813 58.091 56.287 -0.015 0.000 0.940 13 K CB -0.247 32.242 32.500 -0.019 0.000 0.748 13 K HN 0.396 nan 8.250 nan 0.000 0.465 14 D N 0.482 120.880 120.400 -0.003 0.000 2.360 14 D HA -0.023 4.622 4.640 0.008 0.000 0.210 14 D C 1.654 177.955 176.300 0.003 0.000 1.047 14 D CA 0.758 54.758 54.000 -0.000 0.000 0.854 14 D CB 1.001 41.801 40.800 0.000 0.000 0.936 14 D HN 0.299 nan 8.370 nan 0.000 0.514 15 V N -1.812 118.104 119.914 0.003 0.000 3.013 15 V HA 0.199 4.323 4.120 0.008 0.000 0.238 15 V C 0.936 177.035 176.094 0.008 0.000 1.161 15 V CA -0.034 62.269 62.300 0.005 0.000 1.170 15 V CB 0.037 31.864 31.823 0.006 0.000 0.917 15 V HN -0.082 nan 8.190 nan 0.000 0.478 16 V N -1.379 118.539 119.914 0.007 0.000 2.850 16 V HA 0.776 4.901 4.120 0.008 0.000 0.315 16 V C -2.452 173.650 176.094 0.014 0.000 1.064 16 V CA -2.147 60.160 62.300 0.011 0.000 0.979 16 V CB 0.540 32.369 31.823 0.010 0.000 1.039 16 V HN 0.311 nan 8.190 nan 0.000 0.452 17 P HA 0.344 nan 4.420 nan 0.000 0.274 17 P C 0.569 177.888 177.300 0.032 0.000 1.256 17 P CA -0.314 62.812 63.100 0.044 0.000 0.795 17 P CB 0.592 32.336 31.700 0.072 0.000 1.038 18 E N -0.790 119.433 120.200 0.039 0.000 2.118 18 E HA -0.148 4.207 4.350 0.008 0.000 0.195 18 E C -0.194 176.314 176.600 -0.153 0.000 0.992 18 E CA 1.306 57.674 56.400 -0.054 0.000 0.804 18 E CB -0.076 29.614 29.700 -0.016 0.000 0.741 18 E HN 0.436 nan 8.360 nan 0.000 0.458 19 W N 0.221 121.518 121.300 -0.005 0.000 2.606 19 W HA 0.400 5.064 4.660 0.007 0.000 0.332 19 W C -0.312 176.198 176.519 -0.014 0.000 1.052 19 W CA -0.779 56.560 57.345 -0.009 0.000 1.223 19 W CB 1.399 30.852 29.460 -0.011 0.000 1.383 19 W HN -0.233 nan 8.180 nan 0.000 0.524 20 V N 0.143 120.187 119.914 0.216 0.000 3.182 20 V HA 0.693 4.818 4.120 0.008 0.000 0.308 20 V C -0.926 175.216 176.094 0.081 0.000 1.240 20 V CA -1.706 60.659 62.300 0.109 0.000 1.063 20 V CB 2.230 34.077 31.823 0.040 0.000 1.076 20 V HN 0.571 nan 8.190 nan 0.000 0.446 21 R N 0.851 121.366 120.500 0.024 0.000 2.740 21 R HA 0.773 5.118 4.340 0.008 0.000 0.282 21 R C -0.925 175.342 176.300 -0.055 0.000 0.969 21 R CA -0.650 55.441 56.100 -0.016 0.000 0.918 21 R CB 2.146 32.443 30.300 -0.004 0.000 1.175 21 R HN 0.962 nan 8.270 nan 0.000 0.464 22 I N -1.641 118.863 120.570 -0.109 0.000 2.750 22 I HA 0.934 5.109 4.170 0.008 0.000 0.308 22 I C -0.027 176.056 176.117 -0.057 0.000 1.016 22 I CA -0.642 60.586 61.300 -0.120 0.000 1.098 22 I CB 2.389 40.235 38.000 -0.256 0.000 1.279 22 I HN 0.683 nan 8.210 nan 0.000 0.454 23 G N 2.589 111.289 108.800 -0.165 0.000 2.428 23 G HA2 0.501 4.466 3.960 0.008 0.000 0.304 23 G HA3 0.501 4.466 3.960 0.008 0.000 0.304 23 G C -1.987 172.554 174.900 -0.600 0.000 1.303 23 G CA -0.844 44.052 45.100 -0.339 0.000 0.825 23 G HN 0.592 nan 8.290 nan 0.000 0.484 24 F N 0.686 120.482 119.950 -0.257 0.000 2.561 24 F HA 0.761 5.292 4.527 0.007 0.000 0.321 24 F C 0.690 176.395 175.800 -0.159 0.000 1.065 24 F CA -0.521 57.326 58.000 -0.255 0.000 0.934 24 F CB 2.812 41.598 39.000 -0.356 0.000 1.215 24 F HN 0.653 nan 8.300 nan 0.000 0.471 25 S N 1.436 117.179 115.700 0.071 0.000 2.595 25 S HA 0.973 5.448 4.470 0.008 0.000 0.281 25 S C -1.236 173.316 174.600 -0.080 0.000 1.117 25 S CA -0.681 57.513 58.200 -0.011 0.000 0.873 25 S CB 2.124 65.308 63.200 -0.027 0.000 1.108 25 S HN 1.210 nan 8.310 nan 0.000 0.477 26 A N 1.060 123.797 122.820 -0.139 0.000 2.577 26 A HA 0.868 5.192 4.320 0.008 0.000 0.297 26 A C -0.375 177.060 177.584 -0.249 0.000 1.060 26 A CA -0.344 51.501 52.037 -0.320 0.000 0.697 26 A CB 1.126 19.867 19.000 -0.433 0.000 1.281 26 A HN 1.877 nan 8.150 nan 0.000 0.402 27 T N -1.283 113.099 114.554 -0.287 0.000 2.841 27 T HA 0.920 5.275 4.350 0.008 0.000 0.296 27 T C -0.217 174.462 174.700 -0.036 0.000 1.166 27 T CA -0.046 61.986 62.100 -0.113 0.000 1.007 27 T CB 1.613 70.442 68.868 -0.065 0.000 1.253 27 T HN 1.907 nan 8.240 nan 0.000 0.511 28 T N -2.181 112.402 114.554 0.048 0.000 2.883 28 T HA 0.883 5.238 4.350 0.008 0.000 0.296 28 T C 0.342 175.092 174.700 0.083 0.000 1.117 28 T CA -0.223 61.949 62.100 0.121 0.000 1.006 28 T CB 1.642 70.627 68.868 0.195 0.000 1.191 28 T HN 1.185 nan 8.240 nan 0.000 0.508 29 G N -0.246 108.615 108.800 0.102 0.000 3.382 29 G HA2 0.589 4.554 3.960 0.008 0.000 0.183 29 G HA3 0.589 4.554 3.960 0.008 0.000 0.183 29 G C 1.133 176.096 174.900 0.105 0.000 1.246 29 G CA 0.027 45.172 45.100 0.074 0.000 0.828 29 G HN 1.036 nan 8.290 nan 0.000 0.728 30 A N -0.755 122.118 122.820 0.088 0.000 2.014 30 A HA 0.285 4.609 4.320 0.008 0.000 0.218 30 A C 0.974 178.658 177.584 0.167 0.000 1.163 30 A CA 1.217 53.317 52.037 0.105 0.000 0.652 30 A CB -0.221 18.816 19.000 0.061 0.000 0.808 30 A HN 0.333 nan 8.150 nan 0.000 0.449 31 E N -1.111 119.158 120.200 0.113 0.000 2.222 31 E HA 0.593 4.948 4.350 0.008 0.000 0.267 31 E C -1.106 175.559 176.600 0.108 0.000 0.963 31 E CA -0.434 55.970 56.400 0.007 0.000 0.837 31 E CB 1.236 30.893 29.700 -0.071 0.000 1.183 31 E HN 0.493 nan 8.360 nan 0.000 0.403 32 Y N -1.911 118.398 120.300 0.015 0.000 2.728 32 Y HA 0.862 5.417 4.550 0.007 0.000 0.330 32 Y C -0.991 174.904 175.900 -0.008 0.000 1.234 32 Y CA -1.340 56.776 58.100 0.027 0.000 1.070 32 Y CB 1.095 39.567 38.460 0.020 0.000 1.300 32 Y HN 0.578 nan 8.280 nan 0.000 0.467 33 A N 0.363 123.287 122.820 0.174 0.000 2.549 33 A HA 0.772 5.097 4.320 0.008 0.000 0.291 33 A C -1.792 175.693 177.584 -0.164 0.000 1.034 33 A CA -0.579 51.421 52.037 -0.061 0.000 0.655 33 A CB 0.338 19.188 19.000 -0.251 0.000 1.299 33 A HN 1.754 nan 8.150 nan 0.000 0.427 34 A N 0.600 123.298 122.820 -0.203 0.000 2.331 34 A HA 0.704 5.029 4.320 0.008 0.000 0.283 34 A C -0.565 176.811 177.584 -0.346 0.000 1.142 34 A CA -0.119 51.827 52.037 -0.152 0.000 0.812 34 A CB -0.089 18.871 19.000 -0.067 0.000 1.074 34 A HN 0.936 nan 8.150 nan 0.000 0.497 35 H N 0.846 119.899 119.070 -0.029 0.000 2.547 35 H HA 0.580 5.141 4.556 0.007 0.000 0.342 35 H C -0.765 174.512 175.328 -0.085 0.000 1.048 35 H CA -0.277 55.734 56.048 -0.061 0.000 1.204 35 H CB 1.366 31.090 29.762 -0.063 0.000 1.493 35 H HN 0.770 nan 8.280 nan 0.000 0.511 36 E N 1.553 121.741 120.200 -0.021 0.000 2.367 36 E HA 0.551 4.906 4.350 0.008 0.000 0.273 36 E C -1.121 175.386 176.600 -0.155 0.000 0.903 36 E CA -1.040 55.315 56.400 -0.075 0.000 0.764 36 E CB 3.184 32.851 29.700 -0.054 0.000 1.252 36 E HN 0.165 nan 8.360 nan 0.000 0.446 37 V N 2.799 122.594 119.914 -0.197 0.000 2.495 37 V HA 0.154 4.279 4.120 0.008 0.000 0.298 37 V C -0.075 175.950 176.094 -0.115 0.000 1.031 37 V CA -0.446 61.689 62.300 -0.274 0.000 0.871 37 V CB 1.528 33.020 31.823 -0.551 0.000 0.988 37 V HN 0.617 nan 8.190 nan 0.000 0.432 38 L N 3.310 124.491 121.223 -0.070 0.000 2.408 38 L HA 0.309 4.653 4.340 0.008 0.000 0.215 38 L C 0.903 177.802 176.870 0.049 0.000 1.081 38 L CA 0.889 55.726 54.840 -0.005 0.000 0.840 38 L CB 0.028 42.086 42.059 -0.002 0.000 1.002 38 L HN 0.877 nan 8.230 nan 0.000 0.468 39 S N -3.162 112.587 115.700 0.082 0.000 2.567 39 S HA 0.556 5.031 4.470 0.008 0.000 0.270 39 S C -1.983 172.810 174.600 0.321 0.000 1.152 39 S CA -0.800 57.505 58.200 0.174 0.000 0.835 39 S CB 1.840 65.121 63.200 0.134 0.000 1.115 39 S HN 0.067 nan 8.310 nan 0.000 0.459 40 W N 2.023 123.406 121.300 0.138 0.000 3.624 40 W HA 0.692 5.356 4.660 0.005 0.000 0.312 40 W C -1.310 175.314 176.519 0.175 0.000 1.203 40 W CA -0.200 57.274 57.345 0.214 0.000 1.225 40 W CB 1.637 31.292 29.460 0.325 0.000 1.321 40 W HN 1.358 nan 8.180 nan 0.000 0.506 41 S N 4.379 120.230 115.700 0.252 0.000 2.595 41 S HA 0.905 5.380 4.470 0.008 0.000 0.281 41 S C -1.641 172.980 174.600 0.035 0.000 1.117 41 S CA -0.624 57.590 58.200 0.024 0.000 0.873 41 S CB 2.800 66.049 63.200 0.081 0.000 1.108 41 S HN 0.705 nan 8.310 nan 0.000 0.477 42 F N 0.897 120.734 119.950 -0.189 0.000 2.641 42 F HA 0.680 5.211 4.527 0.006 0.000 0.308 42 F C -1.514 174.284 175.800 -0.003 0.000 1.105 42 F CA -0.282 57.647 58.000 -0.118 0.000 0.964 42 F CB 1.884 40.713 39.000 -0.286 0.000 1.294 42 F HN 1.067 nan 8.300 nan 0.000 0.442 43 H N 2.449 120.947 119.070 -0.954 0.000 3.042 43 H HA 0.608 5.169 4.556 0.008 0.000 0.345 43 H C -1.849 172.958 175.328 -0.867 0.000 1.052 43 H CA -0.284 55.384 56.048 -0.633 0.000 1.311 43 H CB 1.934 31.512 29.762 -0.306 0.000 1.810 43 H HN 0.646 nan 8.280 nan 0.000 0.505 44 S N 3.523 118.596 115.700 -1.045 0.000 2.542 44 S HA 0.486 4.961 4.470 0.008 0.000 0.293 44 S C -1.381 172.827 174.600 -0.653 0.000 1.089 44 S CA -0.700 57.083 58.200 -0.695 0.000 0.961 44 S CB 1.307 64.385 63.200 -0.204 0.000 1.062 44 S HN 0.730 nan 8.310 nan 0.000 0.483 45 E N 2.910 122.867 120.200 -0.405 0.000 2.281 45 E HA 0.439 4.794 4.350 0.008 0.000 0.266 45 E C -1.981 174.526 176.600 -0.156 0.000 0.893 45 E CA -0.617 55.633 56.400 -0.251 0.000 0.798 45 E CB 1.323 30.922 29.700 -0.169 0.000 1.245 45 E HN 0.497 nan 8.360 nan 0.000 0.410 46 L N 3.206 124.350 121.223 -0.133 0.000 2.313 46 L HA 0.512 4.857 4.340 0.008 0.000 0.283 46 L C -0.842 175.978 176.870 -0.084 0.000 1.013 46 L CA -0.095 54.675 54.840 -0.117 0.000 0.816 46 L CB 1.805 43.770 42.059 -0.157 0.000 1.236 46 L HN 0.362 nan 8.230 nan 0.000 0.419 47 S N 2.231 117.891 115.700 -0.066 0.000 2.672 47 S HA 0.836 5.311 4.470 0.008 0.000 0.276 47 S C 0.136 174.711 174.600 -0.041 0.000 1.207 47 S CA -0.113 58.060 58.200 -0.045 0.000 1.002 47 S CB 1.405 64.584 63.200 -0.034 0.000 0.998 47 S HN 0.936 nan 8.310 nan 0.000 0.542 48 G N 0.000 108.784 108.800 -0.027 0.000 5.446 48 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 48 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 48 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925