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 2jy7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPPEADPRL IESLSQMLSM GFSDEGGWLT RLLQTKNYDI GAALDTIQYS DATA SEQUENCE KH 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 3.242 118.925 115.700 -0.028 0.000 2.488 2 S HA 0.412 4.838 4.470 -0.074 0.000 0.310 2 S C -1.701 172.856 174.600 -0.072 0.000 1.093 2 S CA -1.835 56.320 58.200 -0.076 0.000 1.129 2 S CB 0.878 63.992 63.200 -0.143 0.000 0.989 2 S HN -0.167 8.139 8.310 -0.008 0.000 0.479 3 P HA 0.379 4.788 4.420 -0.018 0.000 0.290 3 P C -2.147 175.123 177.300 -0.052 0.000 1.275 3 P CA -1.810 61.268 63.100 -0.037 0.000 0.841 3 P CB 0.216 31.902 31.700 -0.023 0.000 1.042 4 P HA 0.071 4.463 4.420 -0.046 0.000 0.235 4 P C -1.379 175.907 177.300 -0.024 0.000 1.720 4 P CA 0.299 63.383 63.100 -0.026 0.000 1.003 4 P CB -1.597 30.106 31.700 0.005 0.000 1.968 5 E N -0.060 120.120 120.200 -0.034 0.000 3.085 5 E HA 0.056 4.393 4.350 -0.021 0.000 0.179 5 E C -0.812 175.770 176.600 -0.030 0.000 0.951 5 E CA -0.455 55.930 56.400 -0.026 0.000 1.326 5 E CB -0.075 29.612 29.700 -0.021 0.000 1.043 5 E HN 0.384 8.651 8.360 -0.048 0.063 0.457 6 A N -1.240 121.556 122.820 -0.039 0.000 3.630 6 A HA -0.233 4.065 4.320 -0.038 0.000 0.242 6 A C -1.633 175.921 177.584 -0.050 0.000 1.288 6 A CA 0.457 52.471 52.037 -0.039 0.000 0.791 6 A CB -1.472 17.513 19.000 -0.026 0.000 0.997 6 A HN 0.098 8.220 8.150 -0.046 0.000 0.505 7 D N -1.326 119.028 120.400 -0.076 0.000 2.294 7 D HA 0.234 4.835 4.640 -0.066 0.000 0.250 7 D C -0.173 176.068 176.300 -0.100 0.000 1.058 7 D CA -2.783 51.163 54.000 -0.091 0.000 0.950 7 D CB 0.648 41.373 40.800 -0.124 0.000 1.158 7 D HN -0.550 7.766 8.370 -0.089 0.000 0.453 8 P HA -0.436 3.958 4.420 -0.043 0.000 0.224 8 P C 1.618 178.868 177.300 -0.083 0.000 1.153 8 P CA 3.000 66.062 63.100 -0.064 0.000 0.947 8 P CB 0.263 31.930 31.700 -0.054 0.000 0.790 9 R N -4.646 115.760 120.500 -0.156 0.000 2.080 9 R HA -0.311 3.985 4.340 -0.075 0.000 0.236 9 R C 2.489 178.695 176.300 -0.157 0.000 1.137 9 R CA 3.543 59.521 56.100 -0.203 0.000 0.943 9 R CB -0.326 29.620 30.300 -0.591 0.000 0.846 9 R HN 0.275 8.613 8.270 -0.186 -0.179 0.431 10 L N -1.623 119.478 121.223 -0.204 0.000 2.291 10 L HA -0.143 4.216 4.340 -0.054 -0.051 0.214 10 L C 2.105 178.949 176.870 -0.044 0.000 1.120 10 L CA 2.463 57.242 54.840 -0.101 0.000 0.799 10 L CB -0.362 41.631 42.059 -0.110 0.000 0.925 10 L HN -0.564 7.856 8.230 -0.272 -0.353 0.446 11 I N -1.557 118.984 120.570 -0.049 0.000 3.462 11 I HA -0.173 3.988 4.170 -0.016 0.000 0.290 11 I C 0.898 177.010 176.117 -0.008 0.000 1.236 11 I CA 1.325 62.611 61.300 -0.024 0.000 1.418 11 I CB 0.510 38.493 38.000 -0.028 0.000 1.102 11 I HN 0.890 8.806 8.210 -0.073 0.250 0.441 12 E N -1.294 118.900 120.200 -0.009 0.000 2.083 12 E HA -0.131 4.226 4.350 0.012 0.000 0.193 12 E C 2.104 178.726 176.600 0.035 0.000 0.950 12 E CA 2.605 59.012 56.400 0.011 0.000 0.849 12 E CB 0.677 30.382 29.700 0.007 0.000 0.827 12 E HN 0.264 8.371 8.360 -0.029 0.236 0.465 13 S N -0.498 115.231 115.700 0.048 0.000 2.388 13 S HA -0.127 4.398 4.470 0.092 0.000 0.223 13 S C 2.079 176.741 174.600 0.103 0.000 1.034 13 S CA 2.648 60.904 58.200 0.094 0.000 0.963 13 S CB 0.128 63.418 63.200 0.150 0.000 0.827 13 S HN 0.149 8.359 8.310 0.027 0.116 0.481 14 L N 1.440 122.712 121.223 0.080 0.000 1.993 14 L HA -0.201 4.203 4.340 0.106 0.000 0.206 14 L C 1.233 178.137 176.870 0.058 0.000 1.074 14 L CA 2.924 57.810 54.840 0.076 0.000 0.746 14 L CB 0.080 42.169 42.059 0.050 0.000 0.896 14 L HN -0.057 8.024 8.230 0.048 0.178 0.435 15 S N -1.398 114.322 115.700 0.033 0.000 2.414 15 S HA -0.512 3.970 4.470 0.020 0.000 0.238 15 S C 2.202 176.828 174.600 0.045 0.000 1.055 15 S CA 3.624 61.840 58.200 0.027 0.000 1.174 15 S CB -0.304 62.905 63.200 0.015 0.000 1.087 15 S HN 0.280 8.476 8.310 0.020 0.127 0.428 16 Q N 1.035 120.867 119.800 0.054 0.000 2.217 16 Q HA -0.311 4.063 4.340 0.056 0.000 0.209 16 Q C 1.844 177.908 176.000 0.107 0.000 0.988 16 Q CA 2.519 58.365 55.803 0.071 0.000 0.878 16 Q CB -0.643 28.139 28.738 0.073 0.000 0.909 16 Q HN -0.262 8.036 8.270 0.047 0.000 0.424 17 M N -2.021 117.650 119.600 0.119 0.000 2.319 17 M HA -0.164 4.448 4.480 0.220 0.000 0.265 17 M C 1.123 177.507 176.300 0.141 0.000 1.068 17 M CA 0.684 56.083 55.300 0.165 0.000 1.118 17 M CB -0.332 32.363 32.600 0.158 0.000 1.395 17 M HN 0.048 8.235 8.290 0.101 0.164 0.435 18 L N 0.013 121.284 121.223 0.080 0.000 2.194 18 L HA 0.325 4.893 4.340 0.052 -0.197 0.197 18 L C 1.833 178.714 176.870 0.018 0.000 1.106 18 L CA 2.292 57.158 54.840 0.044 0.000 0.785 18 L CB 0.684 42.755 42.059 0.021 0.000 0.960 18 L HN 0.362 8.448 8.230 0.069 0.186 0.465 19 S N 0.141 115.848 115.700 0.013 0.000 2.584 19 S HA -0.278 4.180 4.470 -0.021 0.000 0.240 19 S C 1.041 175.630 174.600 -0.018 0.000 0.975 19 S CA 2.918 61.114 58.200 -0.007 0.000 0.949 19 S CB -0.375 62.825 63.200 0.000 0.000 0.761 19 S HN 0.069 8.298 8.310 0.021 0.094 0.536 20 M N 0.686 120.285 119.600 -0.003 0.000 2.435 20 M HA -0.030 4.444 4.480 -0.010 0.000 0.265 20 M C 0.492 176.664 176.300 -0.212 0.000 1.104 20 M CA 1.119 56.409 55.300 -0.017 0.000 1.140 20 M CB 0.874 33.550 32.600 0.126 0.000 1.372 20 M HN -0.667 7.527 8.290 0.030 0.114 0.456 21 G N -3.181 105.459 108.800 -0.268 0.000 2.148 21 G HA2 -0.283 3.510 3.960 -0.278 0.000 0.157 21 G HA3 -0.283 3.295 3.960 -0.636 0.000 0.157 21 G C -0.963 173.516 174.900 -0.701 0.000 1.012 21 G CA -0.327 44.479 45.100 -0.489 0.000 0.677 21 G HN -0.223 7.861 8.290 -0.119 0.134 0.506 22 F N -1.908 118.081 119.950 0.064 0.000 2.849 22 F HA 0.411 4.974 4.527 0.059 0.000 0.341 22 F C -1.724 174.106 175.800 0.050 0.000 1.185 22 F CA -1.866 56.178 58.000 0.073 0.000 1.007 22 F CB 2.691 41.764 39.000 0.123 0.000 1.454 22 F HN -0.932 7.358 8.300 -0.018 0.000 0.518 23 S N -2.062 113.806 115.700 0.281 0.000 4.267 23 S HA 0.150 4.769 4.470 0.079 -0.102 0.252 23 S C -1.905 172.673 174.600 -0.037 0.000 1.024 23 S CA -0.487 57.765 58.200 0.086 0.000 1.207 23 S CB 2.167 65.377 63.200 0.017 0.000 1.873 23 S HN 0.050 8.579 8.310 0.364 0.000 0.562 24 D N 1.325 121.572 120.400 -0.254 0.000 2.481 24 D HA 0.102 4.117 4.640 -1.042 0.000 0.246 24 D C -0.826 175.266 176.300 -0.347 0.000 1.109 24 D CA -0.701 52.845 54.000 -0.758 0.000 0.845 24 D CB 0.973 41.118 40.800 -1.092 0.000 1.160 24 D HN -0.104 8.155 8.370 -0.185 0.000 0.534 25 E N 5.377 125.676 120.200 0.166 0.000 3.187 25 E HA -0.330 4.117 4.350 0.162 0.000 0.297 25 E C -0.565 176.160 176.600 0.208 0.000 1.515 25 E CA 0.641 57.238 56.400 0.328 0.000 1.641 25 E CB -1.405 28.596 29.700 0.502 0.000 1.314 25 E HN 0.675 9.445 8.360 0.683 0.000 0.462 26 G N 1.384 110.150 108.800 -0.057 0.000 1.672 26 G HA2 -0.025 3.930 3.960 -0.009 0.000 0.110 26 G HA3 -0.025 3.981 3.960 0.077 0.000 0.110 26 G C -1.329 173.476 174.900 -0.158 0.000 1.946 26 G CA -0.275 44.804 45.100 -0.035 0.000 1.302 26 G HN 0.213 8.438 8.290 -0.163 -0.033 0.416 27 G N -0.741 107.945 108.800 -0.190 0.000 5.648 27 G HA2 0.336 4.130 3.960 -0.277 0.000 0.192 27 G HA3 0.336 4.243 3.960 -0.089 0.000 0.192 27 G C -1.005 173.832 174.900 -0.105 0.000 0.694 27 G CA -0.133 44.855 45.100 -0.187 0.000 0.654 27 G HN -0.130 8.111 8.290 -0.083 0.000 0.324 28 W N -2.682 118.622 121.300 0.007 0.000 2.683 28 W HA 0.203 4.862 4.660 -0.003 0.000 0.267 28 W C 0.220 176.741 176.519 0.003 0.000 1.243 28 W CA -0.599 56.747 57.345 0.001 0.000 1.380 28 W CB 0.090 29.549 29.460 -0.003 0.000 1.063 28 W HN -0.441 7.249 8.180 -0.816 0.000 0.599 29 L N 3.333 124.251 121.223 -0.508 0.000 1.976 29 L HA -0.516 3.982 4.340 0.263 0.000 0.223 29 L C 1.514 178.404 176.870 0.035 0.000 1.081 29 L CA 4.101 58.775 54.840 -0.277 0.000 0.784 29 L CB -0.372 41.301 42.059 -0.643 0.000 0.896 29 L HN -0.281 7.015 8.230 -1.557 0.000 0.438 30 T N -3.357 111.169 114.554 -0.046 0.000 2.795 30 T HA -0.419 3.961 4.350 0.049 0.000 0.266 30 T C 1.482 176.203 174.700 0.035 0.000 1.056 30 T CA 3.508 65.619 62.100 0.017 0.000 1.141 30 T CB -0.429 68.438 68.868 -0.003 0.000 0.840 30 T HN -0.009 8.141 8.240 -0.150 0.000 0.493 31 R N -0.491 120.058 120.500 0.082 0.000 2.051 31 R HA 0.009 4.359 4.340 0.017 0.000 0.218 31 R C 1.512 177.865 176.300 0.088 0.000 1.188 31 R CA 2.209 58.355 56.100 0.076 0.000 0.992 31 R CB 0.090 30.457 30.300 0.111 0.000 0.883 31 R HN -0.169 7.976 8.270 0.114 0.193 0.444 32 L N 0.975 122.345 121.223 0.244 0.000 2.017 32 L HA -0.447 3.944 4.340 0.086 0.000 0.234 32 L C 1.824 178.746 176.870 0.086 0.000 1.097 32 L CA 3.192 58.153 54.840 0.202 0.000 0.816 32 L CB -0.943 41.376 42.059 0.435 0.000 0.914 32 L HN 0.487 8.827 8.230 0.405 0.133 0.444 33 L N -4.595 116.698 121.223 0.116 0.000 1.987 33 L HA -0.558 3.826 4.340 0.073 0.000 0.230 33 L C 3.073 179.779 176.870 -0.273 0.000 1.089 33 L CA 3.073 57.909 54.840 -0.007 0.000 0.802 33 L CB -0.828 41.280 42.059 0.083 0.000 0.905 33 L HN -0.451 7.916 8.230 0.228 0.000 0.441 34 Q N -1.959 117.556 119.800 -0.475 0.000 2.082 34 Q HA -0.392 3.390 4.340 -0.929 0.000 0.211 34 Q C 2.880 178.730 176.000 -0.250 0.000 1.002 34 Q CA 3.183 58.667 55.803 -0.531 0.000 0.868 34 Q CB -0.262 28.284 28.738 -0.321 0.000 0.931 34 Q HN 0.076 8.124 8.270 -0.370 0.000 0.414 35 T N -1.862 112.613 114.554 -0.130 0.000 3.160 35 T HA -0.134 4.174 4.350 -0.071 0.000 0.257 35 T C 0.510 175.175 174.700 -0.058 0.000 1.147 35 T CA 1.765 63.822 62.100 -0.072 0.000 1.064 35 T CB 0.006 68.851 68.868 -0.039 0.000 0.949 35 T HN -0.055 7.947 8.240 -0.105 0.174 0.526 36 K N -0.867 119.493 120.400 -0.067 0.000 2.676 36 K HA 0.226 4.531 4.320 -0.024 0.000 0.205 36 K C -1.059 175.533 176.600 -0.014 0.000 1.084 36 K CA -2.125 54.146 56.287 -0.028 0.000 1.057 36 K CB 0.025 32.525 32.500 0.000 0.000 0.791 36 K HN -0.068 7.848 8.250 -0.112 0.267 0.484 37 N N -1.188 117.484 118.700 -0.047 0.000 2.735 37 N HA -0.413 4.322 4.740 -0.008 0.000 0.248 37 N C -0.929 174.656 175.510 0.126 0.000 1.083 37 N CA 1.092 54.151 53.050 0.015 0.000 0.703 37 N CB -1.628 36.885 38.487 0.043 0.000 1.005 37 N HN -0.478 7.787 8.380 -0.088 0.062 0.550 38 Y N -7.982 112.343 120.300 0.042 0.000 3.057 38 Y HA -0.475 4.052 4.550 0.060 0.060 0.192 38 Y C -2.174 173.756 175.900 0.049 0.000 1.448 38 Y CA 1.536 59.665 58.100 0.048 0.000 1.065 38 Y CB -2.865 35.617 38.460 0.037 0.000 1.369 38 Y HN 0.274 8.284 8.280 -0.213 0.142 0.460 39 D N -4.048 116.445 120.400 0.155 0.000 2.619 39 D HA 0.248 4.963 4.640 0.126 0.000 0.241 39 D C -0.066 176.303 176.300 0.116 0.000 1.087 39 D CA -2.146 51.925 54.000 0.117 0.000 0.851 39 D CB 3.215 44.059 40.800 0.073 0.000 1.474 39 D HN -0.806 7.628 8.370 0.106 0.000 0.478 40 I N -1.879 118.757 120.570 0.111 0.000 3.030 40 I HA -0.063 4.201 4.170 0.156 0.000 0.270 40 I C 1.142 177.308 176.117 0.081 0.000 1.211 40 I CA 0.711 62.084 61.300 0.122 0.000 1.479 40 I CB -0.578 37.499 38.000 0.129 0.000 1.105 40 I HN 0.362 8.632 8.210 0.100 0.000 0.447 41 G N 2.515 111.347 108.800 0.053 0.000 2.606 41 G HA2 -0.466 3.503 3.960 0.015 0.000 0.221 41 G HA3 -0.466 3.501 3.960 0.012 0.000 0.221 41 G C 0.393 175.295 174.900 0.004 0.000 1.152 41 G CA 2.311 47.423 45.100 0.020 0.000 0.765 41 G HN 0.042 8.334 8.290 0.058 0.032 0.595 42 A N -0.571 122.251 122.820 0.004 0.000 2.115 42 A HA -0.026 4.269 4.320 -0.042 0.000 0.211 42 A C 0.669 178.223 177.584 -0.049 0.000 1.169 42 A CA 0.829 52.847 52.037 -0.032 0.000 0.787 42 A CB 0.167 19.140 19.000 -0.044 0.000 0.858 42 A HN 0.123 8.679 8.150 0.019 -0.395 0.474 43 A N 0.167 123.004 122.820 0.028 0.000 1.908 43 A HA -0.315 4.006 4.320 0.002 0.000 0.218 43 A C 1.673 179.301 177.584 0.072 0.000 1.181 43 A CA 2.782 54.879 52.037 0.099 0.000 0.627 43 A CB -0.625 18.541 19.000 0.277 0.000 0.818 43 A HN -0.406 7.667 8.150 0.059 0.113 0.445 44 L N -2.311 118.966 121.223 0.089 0.000 1.976 44 L HA -0.420 3.990 4.340 0.117 0.000 0.209 44 L C 1.720 178.605 176.870 0.025 0.000 1.071 44 L CA 3.449 58.339 54.840 0.084 0.000 0.746 44 L CB -0.042 42.072 42.059 0.092 0.000 0.890 44 L HN 0.140 8.418 8.230 0.087 0.005 0.432 45 D N -4.095 116.308 120.400 0.006 0.000 2.276 45 D HA -0.365 4.458 4.640 0.103 -0.122 0.200 45 D C 0.606 176.845 176.300 -0.102 0.000 1.004 45 D CA 2.809 56.807 54.000 -0.003 0.000 0.898 45 D CB 0.176 40.952 40.800 -0.041 0.000 0.906 45 D HN 0.299 8.670 8.370 0.001 0.000 0.457 46 T N -8.497 105.909 114.554 -0.247 0.000 3.040 46 T HA -0.057 4.096 4.350 -0.328 0.000 0.252 46 T C 1.752 176.289 174.700 -0.271 0.000 1.064 46 T CA 1.624 63.462 62.100 -0.437 0.000 1.110 46 T CB 1.245 69.532 68.868 -0.967 0.000 0.921 46 T HN -0.775 7.164 8.240 -0.249 0.152 0.480 47 I N -3.428 117.109 120.570 -0.055 0.000 2.353 47 I HA -0.240 4.198 4.170 0.447 0.000 0.248 47 I C 0.435 176.487 176.117 -0.108 0.000 1.119 47 I CA 1.777 63.177 61.300 0.166 0.000 1.417 47 I CB 0.404 38.544 38.000 0.234 0.000 1.078 47 I HN -0.269 7.772 8.210 -0.070 0.127 0.421 48 Q N -3.463 116.159 119.800 -0.296 0.000 2.171 48 Q HA 0.076 4.199 4.340 -0.362 0.000 0.230 48 Q C -1.738 173.742 176.000 -0.866 0.000 0.748 48 Q CA -0.030 55.441 55.803 -0.553 0.000 1.003 48 Q CB 1.353 29.626 28.738 -0.775 0.000 1.351 48 Q HN -0.516 7.631 8.270 -0.206 0.000 0.368 49 Y N -3.187 117.020 120.300 -0.155 0.000 3.190 49 Y HA 0.085 4.584 4.550 -0.085 0.000 0.221 49 Y C -1.241 174.616 175.900 -0.071 0.000 0.825 49 Y CA -0.010 58.031 58.100 -0.098 0.000 1.133 49 Y CB 1.742 40.155 38.460 -0.078 0.000 1.233 49 Y HN -0.670 7.529 8.280 -0.135 0.000 0.640 50 S N -0.518 115.182 115.700 0.001 0.000 2.667 50 S HA 0.056 4.919 4.470 -0.013 -0.401 0.251 50 S C 0.111 174.710 174.600 -0.002 0.000 1.075 50 S CA 0.380 58.566 58.200 -0.023 0.000 1.130 50 S CB -0.164 62.985 63.200 -0.086 0.000 0.795 50 S HN 0.034 8.307 8.310 -0.062 0.000 0.462 51 K N 0.626 121.052 120.400 0.043 0.000 3.333 51 K HA 0.140 4.475 4.320 0.024 0.000 0.173 51 K C -1.185 175.455 176.600 0.065 0.000 1.138 51 K CA 0.147 56.453 56.287 0.031 0.000 0.771 51 K CB 0.732 33.228 32.500 -0.007 0.000 0.982 51 K HN -0.401 7.806 8.250 0.090 0.097 0.572 52 H N 0.000 119.077 119.070 0.011 0.000 2.539 52 H HA 0.000 4.564 4.556 0.014 0.000 0.296 52 H CA 0.000 56.052 56.048 0.007 0.000 1.023 52 H CB 0.000 29.763 29.762 0.002 0.000 1.292 52 H HN 0.000 8.373 8.280 0.156 0.000 0.496