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 1jrf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSRcPPGQF RcSEPPGAHG EcYPQDWLcD GHPDcDDGRD EWGcGTS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 2.351 118.038 115.700 -0.022 0.000 2.542 2 S HA -0.168 4.287 4.470 -0.025 0.000 0.287 2 S C 0.415 174.987 174.600 -0.046 0.000 1.315 2 S CA 0.046 58.227 58.200 -0.032 0.000 1.037 2 S CB 1.184 64.363 63.200 -0.035 0.000 0.822 2 S HN -0.114 8.186 8.310 -0.018 0.000 0.513 3 S N 3.127 118.799 115.700 -0.046 0.000 3.869 3 S HA 0.028 4.468 4.470 -0.051 0.000 0.241 3 S C -0.421 174.131 174.600 -0.081 0.000 1.363 3 S CA 0.076 58.245 58.200 -0.052 0.000 0.894 3 S CB -0.269 62.911 63.200 -0.033 0.000 1.519 3 S HN 0.236 8.524 8.310 -0.037 0.000 0.470 4 R N 3.285 123.700 120.500 -0.142 0.000 2.585 4 R HA -0.137 4.069 4.340 -0.223 0.000 0.275 4 R C -1.438 174.762 176.300 -0.166 0.000 1.018 4 R CA 1.179 57.122 56.100 -0.263 0.000 1.072 4 R CB 0.692 30.631 30.300 -0.601 0.000 0.953 4 R HN -0.217 7.945 8.270 -0.137 0.026 0.419 5 c N 3.203 121.742 118.600 -0.100 0.000 2.400 5 c HA 0.165 4.792 4.570 0.095 0.000 0.373 5 c C -2.739 171.425 174.090 0.122 0.000 0.715 5 c CA -2.552 53.809 56.329 0.054 0.000 0.906 5 c CB -0.101 42.439 42.510 0.049 0.000 1.334 5 c HN 0.317 8.476 8.230 -0.119 0.000 0.689 6 P HA 0.313 4.735 4.420 0.004 0.000 0.275 6 P C -2.424 174.796 177.300 -0.133 0.000 1.266 6 P CA -1.505 61.607 63.100 0.020 0.000 0.793 6 P CB -0.860 30.859 31.700 0.031 0.000 1.074 7 P HA 0.062 3.976 4.420 -0.845 0.000 0.274 7 P C -1.144 175.664 177.300 -0.819 0.000 1.231 7 P CA -0.391 62.354 63.100 -0.591 0.000 0.790 7 P CB 1.113 32.633 31.700 -0.299 0.000 0.951 8 G N -0.106 108.012 108.800 -1.135 0.000 3.714 8 G HA2 -0.027 3.509 3.960 -0.706 0.000 0.259 8 G HA3 -0.027 3.520 3.960 -0.689 0.000 0.259 8 G C -1.628 173.064 174.900 -0.346 0.000 3.894 8 G CA 0.280 44.916 45.100 -0.774 0.000 0.498 8 G HN -0.005 7.535 8.290 -1.251 0.000 0.258 9 Q N 2.340 122.065 119.800 -0.125 0.000 2.055 9 Q HA 0.245 4.749 4.340 0.273 0.000 0.226 9 Q C -0.268 175.920 176.000 0.313 0.000 0.805 9 Q CA -0.430 55.475 55.803 0.170 0.000 1.072 9 Q CB 0.978 29.798 28.738 0.137 0.000 1.219 9 Q HN 0.156 8.313 8.270 -0.189 0.000 0.451 10 F N -3.380 116.563 119.950 -0.011 0.000 2.050 10 F HA 0.099 4.621 4.527 -0.009 0.000 0.254 10 F C 0.076 175.880 175.800 0.007 0.000 1.096 10 F CA -2.114 55.882 58.000 -0.006 0.000 1.215 10 F CB -0.150 38.843 39.000 -0.012 0.000 1.757 10 F HN -0.640 7.861 8.300 0.336 0.000 0.510 11 R N -0.542 119.797 120.500 -0.269 0.000 2.546 11 R HA 0.091 4.282 4.340 -0.247 0.000 0.320 11 R C -1.304 174.532 176.300 -0.774 0.000 1.021 11 R CA -0.692 55.173 56.100 -0.391 0.000 1.088 11 R CB 0.767 30.956 30.300 -0.186 0.000 1.278 11 R HN 0.385 8.548 8.270 -0.177 0.000 0.557 12 c N -2.070 115.342 118.600 -1.980 0.000 4.520 12 c HA -0.143 2.828 4.570 -2.665 0.000 0.312 12 c C -1.445 172.252 174.090 -0.655 0.000 1.231 12 c CA -0.253 55.124 56.329 -1.586 0.000 2.159 12 c CB -2.134 39.991 42.510 -0.641 0.000 1.250 12 c HN 0.309 6.169 8.230 -3.841 0.065 0.718 13 S N -2.083 113.348 115.700 -0.448 0.000 2.998 13 S HA 0.055 4.496 4.470 -0.049 0.000 0.256 13 S C -1.817 172.874 174.600 0.152 0.000 0.970 13 S CA -0.034 58.131 58.200 -0.058 0.000 1.238 13 S CB 1.432 64.585 63.200 -0.078 0.000 1.170 13 S HN 0.268 8.240 8.310 -0.564 0.000 0.663 14 E N -2.557 117.907 120.200 0.440 0.000 3.575 14 E HA 0.159 4.643 4.350 0.222 0.000 0.390 14 E C -3.105 173.652 176.600 0.262 0.000 1.009 14 E CA -2.073 54.524 56.400 0.329 0.000 0.750 14 E CB -0.108 29.704 29.700 0.186 0.000 1.339 14 E HN -0.623 8.213 8.360 0.794 0.000 0.475 15 P HA 0.369 4.509 4.420 -0.467 0.000 0.280 15 P C -1.550 175.648 177.300 -0.170 0.000 1.300 15 P CA -1.749 61.261 63.100 -0.149 0.000 0.785 15 P CB 0.000 31.698 31.700 -0.004 0.000 0.874 16 P HA -0.017 4.323 4.420 -0.133 0.000 0.217 16 P C -0.197 177.013 177.300 -0.149 0.000 1.154 16 P CA 0.609 63.587 63.100 -0.203 0.000 0.841 16 P CB 0.972 32.515 31.700 -0.261 0.000 0.790 17 G N -0.878 107.817 108.800 -0.175 0.000 2.267 17 G HA2 0.038 3.972 3.960 -0.043 0.000 0.285 17 G HA3 0.038 3.964 3.960 -0.056 0.000 0.285 17 G C -2.305 172.569 174.900 -0.043 0.000 1.323 17 G CA -0.004 45.050 45.100 -0.077 0.000 1.306 17 G HN -0.610 7.522 8.290 -0.262 0.000 0.617 18 A N 3.070 125.866 122.820 -0.040 0.000 2.409 18 A HA 0.011 4.242 4.320 -0.003 0.087 0.267 18 A C -0.752 176.795 177.584 -0.062 0.000 1.127 18 A CA 0.376 52.388 52.037 -0.042 0.000 0.795 18 A CB 0.637 19.594 19.000 -0.072 0.000 1.061 18 A HN -0.055 8.064 8.150 -0.052 0.000 0.502 19 H N 4.419 123.512 119.070 0.037 0.000 5.098 19 H HA 0.041 4.611 4.556 0.023 0.000 0.765 19 H C 0.105 175.473 175.328 0.066 0.000 1.956 19 H CA 0.376 56.450 56.048 0.043 0.000 1.594 19 H CB 1.508 31.297 29.762 0.044 0.000 3.640 19 H HN 0.205 8.620 8.280 0.120 -0.063 0.592 20 G N 3.245 112.129 108.800 0.141 0.000 2.516 20 G HA2 -0.406 3.865 3.960 0.119 0.000 0.221 20 G HA3 -0.406 3.584 3.960 0.049 0.000 0.221 20 G C 0.279 175.239 174.900 0.101 0.000 1.107 20 G CA 1.543 46.705 45.100 0.102 0.000 0.747 20 G HN 0.457 8.787 8.290 0.067 0.000 0.567 21 E N -1.983 118.299 120.200 0.136 0.000 2.219 21 E HA -0.256 4.126 4.350 0.052 0.000 0.198 21 E C -0.004 176.617 176.600 0.036 0.000 0.998 21 E CA 1.991 58.436 56.400 0.074 0.000 0.818 21 E CB 0.049 29.780 29.700 0.052 0.000 0.741 21 E HN -0.322 8.115 8.360 0.223 0.057 0.477 22 c N -3.695 114.947 118.600 0.069 0.000 3.120 22 c HA 0.035 4.562 4.570 -0.071 0.000 0.222 22 c C -0.288 173.760 174.090 -0.071 0.000 2.428 22 c CA 0.745 57.064 56.329 -0.016 0.000 1.422 22 c CB 1.122 43.661 42.510 0.048 0.000 1.236 22 c HN 0.209 8.391 8.230 0.144 0.135 0.746 23 Y N -0.336 119.997 120.300 0.055 0.000 2.316 23 Y HA 0.185 4.777 4.550 0.070 0.000 0.324 23 Y C -1.366 174.591 175.900 0.096 0.000 1.267 23 Y CA -2.038 56.102 58.100 0.067 0.000 1.311 23 Y CB -0.116 38.367 38.460 0.038 0.000 1.267 23 Y HN -0.367 8.193 8.280 0.466 0.000 0.516 24 P HA -0.002 4.570 4.420 0.253 0.000 0.249 24 P C 0.242 177.735 177.300 0.321 0.000 1.241 24 P CA 0.916 64.202 63.100 0.310 0.000 0.781 24 P CB -0.041 31.881 31.700 0.371 0.000 1.088 25 Q N -2.109 117.836 119.800 0.243 0.000 2.290 25 Q HA -0.452 3.972 4.340 0.141 0.000 0.211 25 Q C 1.495 177.582 176.000 0.145 0.000 0.991 25 Q CA 2.857 58.739 55.803 0.132 0.000 0.893 25 Q CB -1.514 27.218 28.738 -0.009 0.000 0.913 25 Q HN 0.326 8.662 8.270 0.274 0.099 0.428 26 D N 0.604 121.077 120.400 0.123 0.000 2.133 26 D HA -0.269 4.365 4.640 -0.011 0.000 0.192 26 D C 1.287 177.627 176.300 0.066 0.000 1.001 26 D CA 2.840 56.858 54.000 0.030 0.000 0.844 26 D CB -0.378 40.395 40.800 -0.045 0.000 0.944 26 D HN -0.799 7.616 8.370 0.142 0.039 0.447 27 W N -2.121 119.222 121.300 0.071 0.000 2.290 27 W HA -0.462 4.240 4.660 0.071 0.000 0.318 27 W C 0.049 176.617 176.519 0.082 0.000 1.248 27 W CA 2.756 60.151 57.345 0.083 0.000 1.263 27 W CB 0.153 29.678 29.460 0.108 0.000 1.147 27 W HN -0.085 8.196 8.180 0.326 0.094 0.494 28 L N -6.118 115.307 121.223 0.337 0.000 2.499 28 L HA -0.324 4.386 4.340 0.258 -0.215 0.281 28 L C 0.156 177.110 176.870 0.141 0.000 1.234 28 L CA 1.080 56.060 54.840 0.234 0.000 0.839 28 L CB 0.083 42.265 42.059 0.205 0.000 1.104 28 L HN -0.559 7.791 8.230 0.344 0.087 0.500 29 c N 2.531 121.204 118.600 0.122 0.000 2.319 29 c HA -0.387 4.230 4.570 0.077 0.000 0.220 29 c C -1.021 173.099 174.090 0.051 0.000 1.171 29 c CA 0.844 57.218 56.329 0.075 0.000 2.806 29 c CB -2.228 40.312 42.510 0.051 0.000 1.681 29 c HN 0.522 8.762 8.230 0.140 0.073 0.321 30 D N 6.170 126.609 120.400 0.064 0.000 2.618 30 D HA 0.075 4.713 4.640 -0.003 0.000 0.278 30 D C -0.269 176.052 176.300 0.036 0.000 1.203 30 D CA 0.545 54.563 54.000 0.031 0.000 1.073 30 D CB 2.315 43.132 40.800 0.027 0.000 1.632 30 D HN 0.331 9.196 8.370 0.087 -0.442 0.473 31 G N -1.280 107.567 108.800 0.077 0.000 4.137 31 G HA2 -0.010 3.976 3.960 0.042 0.000 0.194 31 G HA3 -0.010 3.994 3.960 0.073 0.000 0.194 31 G C -2.420 172.555 174.900 0.125 0.000 0.891 31 G CA 1.060 46.205 45.100 0.076 0.000 0.946 31 G HN 0.409 9.298 8.290 0.113 -0.532 0.332 32 H N 2.086 121.202 119.070 0.076 0.000 2.572 32 H HA 0.470 5.048 4.556 0.036 0.000 0.359 32 H C -2.559 172.837 175.328 0.114 0.000 1.134 32 H CA -3.688 52.407 56.048 0.078 0.000 1.187 32 H CB 2.945 32.760 29.762 0.087 0.000 1.597 32 H HN -0.424 8.367 8.280 0.271 -0.348 0.524 33 P HA 0.070 4.595 4.420 -0.081 -0.154 0.279 33 P C -1.758 175.393 177.300 -0.248 0.000 1.239 33 P CA -0.490 62.427 63.100 -0.305 0.000 0.789 33 P CB 1.292 32.825 31.700 -0.279 0.000 0.933 34 D N -2.743 117.635 120.400 -0.036 0.000 2.914 34 D HA 0.060 4.694 4.640 -0.011 0.000 0.349 34 D C -1.149 175.104 176.300 -0.078 0.000 1.540 34 D CA -0.347 53.631 54.000 -0.037 0.000 0.778 34 D CB -0.142 40.596 40.800 -0.104 0.000 1.213 34 D HN -0.202 8.558 8.370 0.008 -0.386 0.451 35 c N -0.785 117.781 118.600 -0.058 0.000 2.857 35 c HA 0.313 4.813 4.570 -0.117 0.000 0.397 35 c C 0.265 174.312 174.090 -0.071 0.000 1.558 35 c CA -0.852 55.430 56.329 -0.079 0.000 1.694 35 c CB 3.220 45.698 42.510 -0.054 0.000 2.120 35 c HN -0.384 7.816 8.230 -0.050 0.000 0.475 36 D N 2.152 122.502 120.400 -0.084 0.000 2.230 36 D HA -0.265 4.334 4.640 -0.067 0.000 0.189 36 D C 0.599 176.880 176.300 -0.032 0.000 1.006 36 D CA 2.649 56.612 54.000 -0.061 0.000 0.853 36 D CB 0.241 41.004 40.800 -0.062 0.000 0.959 36 D HN 0.384 8.684 8.370 -0.116 0.000 0.449 37 D N -2.621 117.773 120.400 -0.011 0.000 2.615 37 D HA 0.053 4.695 4.640 0.003 0.000 0.259 37 D C -0.416 175.892 176.300 0.014 0.000 0.999 37 D CA 0.792 54.800 54.000 0.013 0.000 0.938 37 D CB 1.957 42.784 40.800 0.045 0.000 1.121 37 D HN 0.000 8.366 8.370 -0.008 0.000 0.487 38 G N -0.718 108.106 108.800 0.039 0.000 2.441 38 G HA2 -0.020 4.075 3.960 -0.005 0.000 0.233 38 G HA3 -0.020 3.919 3.960 -0.036 0.000 0.233 38 G C -1.426 173.575 174.900 0.168 0.000 1.703 38 G CA -0.182 44.935 45.100 0.028 0.000 1.020 38 G HN 0.006 8.328 8.290 0.054 0.000 0.600 39 R N -2.108 118.512 120.500 0.199 0.000 2.446 39 R HA 0.110 4.813 4.340 0.606 0.000 0.254 39 R C 0.657 177.100 176.300 0.239 0.000 0.918 39 R CA -0.047 56.246 56.100 0.322 0.000 1.069 39 R CB 0.565 30.973 30.300 0.179 0.000 1.194 39 R HN -0.019 8.326 8.270 0.124 0.000 0.534 40 D N 1.380 121.889 120.400 0.182 0.000 2.310 40 D HA -0.219 4.555 4.640 0.223 0.000 0.212 40 D C -0.001 176.401 176.300 0.171 0.000 0.965 40 D CA 2.544 56.664 54.000 0.200 0.000 0.879 40 D CB -0.583 40.350 40.800 0.221 0.000 0.921 40 D HN 0.574 9.029 8.370 0.142 0.000 0.510 41 E N -3.211 117.081 120.200 0.153 0.000 2.846 41 E HA 0.192 4.611 4.350 0.116 0.000 0.211 41 E C 0.068 176.736 176.600 0.112 0.000 0.975 41 E CA -1.240 55.227 56.400 0.111 0.000 1.211 41 E CB -1.279 28.461 29.700 0.067 0.000 1.052 41 E HN 0.188 8.591 8.360 0.154 0.050 0.487 42 W N 3.325 124.632 121.300 0.012 0.000 2.260 42 W HA -0.322 4.336 4.660 -0.004 0.000 0.326 42 W C 2.191 178.713 176.519 0.006 0.000 1.229 42 W CA 4.452 61.799 57.345 0.004 0.000 1.190 42 W CB 0.008 29.471 29.460 0.005 0.000 1.177 42 W HN -0.357 7.885 8.180 0.348 0.147 0.457 43 G N -3.384 105.671 108.800 0.425 0.000 3.353 43 G HA2 -0.175 3.962 3.960 0.295 0.000 0.247 43 G HA3 -0.175 3.927 3.960 0.237 0.000 0.247 43 G C -1.268 173.712 174.900 0.134 0.000 1.025 43 G CA 0.305 45.566 45.100 0.269 0.000 1.863 43 G HN 0.197 8.743 8.290 0.427 0.000 0.635 44 c N 0.417 119.070 118.600 0.087 0.000 3.623 44 c HA 0.139 4.736 4.570 0.044 0.000 0.534 44 c C 0.806 174.901 174.090 0.009 0.000 1.188 44 c CA 0.407 56.763 56.329 0.046 0.000 2.519 44 c CB 0.992 43.533 42.510 0.052 0.000 3.439 44 c HN 0.144 8.329 8.230 0.068 0.086 0.447 45 G N 1.699 110.486 108.800 -0.022 0.000 2.679 45 G HA2 -0.307 3.635 3.960 -0.030 0.000 0.217 45 G HA3 -0.307 3.593 3.960 -0.099 0.000 0.217 45 G C -0.066 174.804 174.900 -0.051 0.000 1.267 45 G CA 1.767 46.835 45.100 -0.053 0.000 0.799 45 G HN -0.008 8.266 8.290 -0.026 0.000 0.606 46 T N 2.137 116.645 114.554 -0.077 0.000 2.891 46 T HA -0.273 4.042 4.350 -0.058 0.000 0.296 46 T C 0.359 175.048 174.700 -0.018 0.000 1.025 46 T CA 0.770 62.837 62.100 -0.055 0.000 1.149 46 T CB 0.423 69.252 68.868 -0.065 0.000 1.007 46 T HN -0.106 8.059 8.240 -0.124 0.000 0.528 47 S N 0.000 115.691 115.700 -0.015 0.000 0.000 47 S HA 0.000 4.468 4.470 -0.003 0.000 0.000 47 S CA 0.000 58.197 58.200 -0.005 0.000 0.000 47 S CB 0.000 63.196 63.200 -0.006 0.000 0.000 47 S HN 0.000 8.297 8.310 -0.021 0.000 0.000