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 1jbu_1_L DATA FIRST_RESID 90 DATA SEQUENCE IcVNENGGcE QYcSDHTGTK RScRcHEGYS LLADGVScTP TVEYPCGKIP DATA SEQUENCE ILEK 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 90 I HA 0.000 nan 4.170 nan 0.000 0.288 90 I C 0.000 176.120 176.117 0.006 0.000 1.063 90 I CA 0.000 61.306 61.300 0.009 0.000 1.566 90 I CB 0.000 38.003 38.000 0.006 0.000 1.214 91 c N 2.848 121.448 118.600 -0.001 0.000 2.419 91 c HA -0.113 4.457 4.570 0.000 0.000 0.281 91 c C 2.532 176.622 174.090 -0.001 0.000 1.336 91 c CA 1.180 57.509 56.329 -0.001 0.000 1.770 91 c CB -0.595 41.908 42.510 -0.013 0.000 1.929 91 c HN 0.764 nan 8.230 nan 0.000 0.509 92 V N 1.484 121.395 119.914 -0.004 0.000 2.720 92 V HA -0.042 4.078 4.120 0.000 0.000 0.256 92 V C 0.428 176.522 176.094 0.000 0.000 1.082 92 V CA 1.677 63.974 62.300 -0.004 0.000 1.101 92 V CB -0.384 31.436 31.823 -0.006 0.000 0.693 92 V HN 0.598 nan 8.190 nan 0.000 0.479 93 N N 1.095 119.797 118.700 0.002 0.000 2.372 93 N HA 0.262 5.002 4.740 0.000 0.000 0.285 93 N C -0.195 175.318 175.510 0.005 0.000 1.008 93 N CA -0.327 52.725 53.050 0.003 0.000 0.880 93 N CB 1.687 40.176 38.487 0.003 0.000 1.239 93 N HN 0.200 nan 8.380 nan 0.000 0.484 94 E N 0.950 121.153 120.200 0.005 0.000 2.883 94 E HA -0.291 4.059 4.350 0.000 0.000 0.271 94 E C -0.237 176.367 176.600 0.007 0.000 1.049 94 E CA 0.570 56.973 56.400 0.005 0.000 0.817 94 E CB -1.374 28.328 29.700 0.004 0.000 1.407 94 E HN 0.884 nan 8.360 nan 0.000 0.434 95 N N -0.797 117.909 118.700 0.010 0.000 2.725 95 N HA -0.268 4.472 4.740 0.000 0.000 0.249 95 N C 0.695 176.216 175.510 0.018 0.000 1.103 95 N CA 2.308 55.369 53.050 0.017 0.000 0.707 95 N CB -1.276 37.223 38.487 0.020 0.000 1.043 95 N HN 0.818 nan 8.380 nan 0.000 0.553 96 G N -1.725 107.083 108.800 0.014 0.000 2.175 96 G HA2 -0.072 3.888 3.960 0.000 0.000 0.265 96 G HA3 -0.072 3.888 3.960 0.000 0.000 0.265 96 G C 1.626 176.535 174.900 0.015 0.000 0.979 96 G CA 1.106 46.216 45.100 0.017 0.000 0.663 96 G HN 1.808 nan 8.290 nan 0.000 0.533 97 G N -2.341 106.465 108.800 0.010 0.000 2.179 97 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 97 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 97 G C 0.679 175.580 174.900 0.003 0.000 0.977 97 G CA 0.685 45.789 45.100 0.006 0.000 0.641 97 G HN 1.600 nan 8.290 nan 0.000 0.533 98 c N 0.597 119.201 118.600 0.007 0.000 2.593 98 c HA 0.432 5.002 4.570 0.000 0.000 0.409 98 c C 1.944 176.020 174.090 -0.022 0.000 1.304 98 c CA 0.348 56.678 56.329 0.001 0.000 2.007 98 c CB 1.108 43.631 42.510 0.021 0.000 2.614 98 c HN 0.627 nan 8.230 nan 0.000 0.585 99 E N 0.921 121.093 120.200 -0.048 0.000 2.072 99 E HA -0.156 4.194 4.350 0.000 0.000 0.191 99 E C 1.416 177.938 176.600 -0.130 0.000 0.985 99 E CA 1.480 57.831 56.400 -0.082 0.000 0.801 99 E CB 0.251 29.894 29.700 -0.095 0.000 0.750 99 E HN 0.791 nan 8.360 nan 0.000 0.452 100 Q N -1.384 118.316 119.800 -0.168 0.000 2.362 100 Q HA 0.146 4.486 4.340 0.000 0.000 0.190 100 Q C -0.285 175.654 176.000 -0.101 0.000 0.763 100 Q CA -0.369 55.259 55.803 -0.292 0.000 0.681 100 Q CB 0.356 28.743 28.738 -0.584 0.000 2.020 100 Q HN 0.073 nan 8.270 nan 0.000 0.483 101 Y N -0.064 120.225 120.300 -0.019 0.000 2.376 101 Y HA 0.435 4.985 4.550 -0.000 0.000 0.325 101 Y C -0.236 175.661 175.900 -0.006 0.000 1.199 101 Y CA -1.974 56.122 58.100 -0.006 0.000 1.206 101 Y CB 1.264 39.728 38.460 0.006 0.000 1.229 101 Y HN 0.284 nan 8.280 nan 0.000 0.480 102 c N 1.540 120.239 118.600 0.166 0.000 2.482 102 c HA 0.791 5.361 4.570 0.000 0.000 0.317 102 c C -0.664 173.438 174.090 0.020 0.000 1.197 102 c CA -0.324 56.050 56.329 0.075 0.000 1.432 102 c CB 0.224 42.763 42.510 0.049 0.000 2.062 102 c HN 0.810 nan 8.230 nan 0.000 0.471 103 S N 4.085 119.781 115.700 -0.008 0.000 2.502 103 S HA 0.477 4.947 4.470 0.000 0.000 0.304 103 S C -0.964 173.491 174.600 -0.242 0.000 1.097 103 S CA -0.387 57.743 58.200 -0.117 0.000 1.045 103 S CB 1.106 64.241 63.200 -0.108 0.000 1.019 103 S HN 0.815 nan 8.310 nan 0.000 0.481 104 D N 1.918 122.147 120.400 -0.286 0.000 2.283 104 D HA 0.358 4.998 4.640 0.000 0.000 0.248 104 D C -0.443 175.542 176.300 -0.525 0.000 1.072 104 D CA 0.020 53.859 54.000 -0.269 0.000 0.929 104 D CB 0.688 41.414 40.800 -0.124 0.000 1.182 104 D HN 0.515 nan 8.370 nan 0.000 0.433 105 H N -0.222 118.850 119.070 0.005 0.000 2.771 105 H HA 0.126 4.682 4.556 0.000 0.000 0.361 105 H C 1.014 176.343 175.328 0.003 0.000 1.108 105 H CA -0.331 55.719 56.048 0.004 0.000 1.201 105 H CB 1.892 31.657 29.762 0.005 0.000 1.681 105 H HN 0.338 nan 8.280 nan 0.000 0.534 106 T N -0.069 114.552 114.554 0.113 0.000 2.652 106 T HA -0.135 4.215 4.350 0.000 0.000 0.267 106 T C 1.846 176.581 174.700 0.059 0.000 1.039 106 T CA 1.284 63.422 62.100 0.062 0.000 1.153 106 T CB -0.408 68.487 68.868 0.045 0.000 0.863 106 T HN 0.592 nan 8.240 nan 0.000 0.428 107 G N 2.146 110.983 108.800 0.063 0.000 2.629 107 G HA2 0.234 4.194 3.960 0.000 0.000 0.213 107 G HA3 0.234 4.194 3.960 0.000 0.000 0.213 107 G C 0.975 175.898 174.900 0.038 0.000 1.425 107 G CA 0.892 46.014 45.100 0.037 0.000 0.929 107 G HN 0.822 nan 8.290 nan 0.000 0.527 108 T N -0.359 114.210 114.554 0.024 0.000 2.619 108 T HA 0.305 4.655 4.350 0.000 0.000 0.330 108 T C 0.611 175.344 174.700 0.055 0.000 1.037 108 T CA 0.180 62.290 62.100 0.016 0.000 1.005 108 T CB 0.418 69.269 68.868 -0.029 0.000 1.084 108 T HN 0.681 nan 8.240 nan 0.000 0.521 109 K N -0.199 120.228 120.400 0.045 0.000 2.187 109 K HA 0.274 4.594 4.320 0.000 0.000 0.247 109 K C 0.349 177.034 176.600 0.141 0.000 1.019 109 K CA -1.049 55.280 56.287 0.070 0.000 0.893 109 K CB 0.289 32.816 32.500 0.044 0.000 1.025 109 K HN 0.725 nan 8.250 nan 0.000 0.500 110 R N 0.026 120.605 120.500 0.132 0.000 2.784 110 R HA 0.113 4.453 4.340 0.000 0.000 0.266 110 R C -0.695 175.714 176.300 0.183 0.000 1.044 110 R CA -0.086 56.117 56.100 0.171 0.000 1.151 110 R CB 0.311 30.652 30.300 0.068 0.000 1.037 110 R HN 0.780 nan 8.270 nan 0.000 0.478 111 S N 0.208 116.042 115.700 0.223 0.000 2.536 111 S HA 0.619 5.089 4.470 0.000 0.000 0.298 111 S C -0.456 174.212 174.600 0.114 0.000 1.083 111 S CA -1.031 57.267 58.200 0.164 0.000 0.995 111 S CB 1.042 64.376 63.200 0.223 0.000 1.058 111 S HN 0.669 nan 8.310 nan 0.000 0.488 112 c N 2.005 120.654 118.600 0.082 0.000 2.365 112 c HA 0.806 5.376 4.570 0.000 0.000 0.349 112 c C 0.704 174.840 174.090 0.078 0.000 1.191 112 c CA -0.709 55.662 56.329 0.070 0.000 2.114 112 c CB 0.682 43.217 42.510 0.041 0.000 2.367 112 c HN 0.972 nan 8.230 nan 0.000 0.530 113 R N 0.030 120.587 120.500 0.095 0.000 2.869 113 R HA 0.770 5.110 4.340 0.000 0.000 0.263 113 R C -1.514 174.813 176.300 0.044 0.000 1.066 113 R CA -0.442 55.721 56.100 0.106 0.000 0.960 113 R CB 1.512 31.916 30.300 0.173 0.000 1.221 113 R HN 0.732 nan 8.270 nan 0.000 0.474 114 c N -0.192 118.432 118.600 0.040 0.000 2.779 114 c HA 0.431 5.001 4.570 0.000 0.000 0.314 114 c C -0.022 174.068 174.090 0.000 0.000 1.231 114 c CA -0.849 55.431 56.329 -0.082 0.000 1.652 114 c CB 1.420 43.939 42.510 0.015 0.000 2.198 114 c HN 0.700 nan 8.230 nan 0.000 0.483 115 H N 1.245 120.161 119.070 -0.257 0.000 2.671 115 H HA 0.119 4.675 4.556 -0.000 0.000 0.372 115 H C 0.236 175.684 175.328 0.200 0.000 1.227 115 H CA 0.589 56.652 56.048 0.025 0.000 1.426 115 H CB 0.658 30.369 29.762 -0.085 0.000 1.480 115 H HN 0.818 nan 8.280 nan 0.000 0.611 116 E N 0.543 120.717 120.200 -0.043 0.000 2.442 116 E HA 0.065 4.415 4.350 0.000 0.000 0.262 116 E C 0.640 177.413 176.600 0.289 0.000 1.004 116 E CA 1.042 57.491 56.400 0.083 0.000 0.928 116 E CB -0.047 29.623 29.700 -0.051 0.000 0.937 116 E HN 0.877 nan 8.360 nan 0.000 0.446 117 G N 2.770 111.647 108.800 0.129 0.000 2.175 117 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 117 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 117 G C -0.624 174.145 174.900 -0.218 0.000 0.982 117 G CA 0.353 45.437 45.100 -0.027 0.000 0.641 117 G HN 0.504 nan 8.290 nan 0.000 0.527 118 Y N -0.177 120.152 120.300 0.049 0.000 2.605 118 Y HA 0.785 5.335 4.550 -0.000 0.000 0.343 118 Y C 0.275 176.182 175.900 0.011 0.000 1.036 118 Y CA -0.363 57.748 58.100 0.018 0.000 1.065 118 Y CB 2.292 40.753 38.460 0.001 0.000 1.288 118 Y HN 0.315 nan 8.280 nan 0.000 0.481 119 S N 1.064 116.871 115.700 0.179 0.000 2.546 119 S HA 0.534 5.004 4.470 0.000 0.000 0.274 119 S C -1.939 172.708 174.600 0.077 0.000 1.121 119 S CA -0.597 57.661 58.200 0.098 0.000 0.887 119 S CB 0.985 64.220 63.200 0.058 0.000 1.094 119 S HN 0.584 nan 8.310 nan 0.000 0.474 120 L N 4.803 126.058 121.223 0.053 0.000 2.410 120 L HA 0.464 4.804 4.340 0.000 0.000 0.273 120 L C -0.352 176.535 176.870 0.029 0.000 1.152 120 L CA 0.307 55.169 54.840 0.036 0.000 0.855 120 L CB 0.106 42.184 42.059 0.032 0.000 1.129 120 L HN 0.713 nan 8.230 nan 0.000 0.463 121 L N 4.167 125.404 121.223 0.023 0.000 2.488 121 L HA 0.367 4.707 4.340 0.000 0.000 0.249 121 L C 1.645 178.523 176.870 0.014 0.000 1.151 121 L CA -0.046 54.805 54.840 0.018 0.000 0.806 121 L CB 0.579 42.648 42.059 0.016 0.000 1.261 121 L HN 0.818 nan 8.230 nan 0.000 0.484 122 A N 0.318 123.145 122.820 0.010 0.000 1.972 122 A HA -0.205 4.115 4.320 0.000 0.000 0.219 122 A C 1.581 179.170 177.584 0.008 0.000 1.169 122 A CA 1.690 53.732 52.037 0.008 0.000 0.635 122 A CB -0.764 18.240 19.000 0.006 0.000 0.810 122 A HN 0.928 nan 8.150 nan 0.000 0.446 123 D N -1.481 118.923 120.400 0.007 0.000 2.378 123 D HA 0.149 4.790 4.640 0.000 0.000 0.222 123 D C 1.292 177.597 176.300 0.008 0.000 0.980 123 D CA 1.089 55.092 54.000 0.006 0.000 0.907 123 D CB -0.934 39.868 40.800 0.005 0.000 0.899 123 D HN 0.828 nan 8.370 nan 0.000 0.527 124 G N -0.411 108.395 108.800 0.011 0.000 2.189 124 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 124 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 124 G C 0.987 175.896 174.900 0.015 0.000 0.975 124 G CA 1.444 46.553 45.100 0.015 0.000 0.644 124 G HN 1.023 nan 8.290 nan 0.000 0.537 125 V N -4.201 115.718 119.914 0.008 0.000 3.431 125 V HA 0.554 4.674 4.120 0.000 0.000 0.255 125 V C 1.091 177.178 176.094 -0.012 0.000 1.403 125 V CA 1.124 63.425 62.300 0.002 0.000 1.101 125 V CB 0.444 32.268 31.823 0.001 0.000 0.891 125 V HN 0.380 nan 8.190 nan 0.000 0.446 126 S N 0.648 116.343 115.700 -0.009 0.000 2.586 126 S HA 0.586 5.056 4.470 0.000 0.000 0.274 126 S C -0.252 174.342 174.600 -0.009 0.000 1.281 126 S CA -0.154 58.037 58.200 -0.016 0.000 1.035 126 S CB 1.231 64.428 63.200 -0.005 0.000 0.962 126 S HN 0.636 nan 8.310 nan 0.000 0.512 127 c N 1.895 120.483 118.600 -0.021 0.000 2.417 127 c HA 0.786 5.356 4.570 0.000 0.000 0.324 127 c C 0.671 174.830 174.090 0.115 0.000 1.240 127 c CA -0.659 55.682 56.329 0.019 0.000 1.632 127 c CB 1.152 43.601 42.510 -0.101 0.000 2.241 127 c HN 0.838 nan 8.230 nan 0.000 0.499 128 T N 3.347 118.001 114.554 0.167 0.000 2.863 128 T HA 0.545 4.895 4.350 0.000 0.000 0.285 128 T C -2.833 171.956 174.700 0.149 0.000 1.009 128 T CA -1.388 60.805 62.100 0.154 0.000 0.989 128 T CB 1.396 70.302 68.868 0.062 0.000 1.004 128 T HN 0.361 nan 8.240 nan 0.000 0.455 129 P HA 0.187 nan 4.420 nan 0.000 0.268 129 P C 0.369 177.575 177.300 -0.157 0.000 1.205 129 P CA -0.048 62.892 63.100 -0.267 0.000 0.771 129 P CB 0.538 32.069 31.700 -0.282 0.000 0.858 130 T N -1.519 112.928 114.554 -0.179 0.000 3.085 130 T HA 0.353 4.703 4.350 0.000 0.000 0.264 130 T C 0.329 174.965 174.700 -0.107 0.000 1.019 130 T CA -0.231 61.810 62.100 -0.098 0.000 0.910 130 T CB -0.559 68.280 68.868 -0.048 0.000 1.059 130 T HN 0.251 nan 8.240 nan 0.000 0.542 131 V N -2.477 117.342 119.914 -0.158 0.000 3.102 131 V HA 0.594 4.714 4.120 0.000 0.000 0.312 131 V C 1.049 177.035 176.094 -0.180 0.000 1.135 131 V CA -1.061 61.162 62.300 -0.129 0.000 1.022 131 V CB 2.169 33.938 31.823 -0.090 0.000 1.056 131 V HN 0.114 nan 8.190 nan 0.000 0.436 132 E N 0.505 120.587 120.200 -0.196 0.000 2.150 132 E HA -0.052 4.298 4.350 0.000 0.000 0.193 132 E C -0.327 175.924 176.600 -0.581 0.000 0.985 132 E CA 1.283 57.445 56.400 -0.397 0.000 0.814 132 E CB 0.091 29.514 29.700 -0.462 0.000 0.752 132 E HN 0.772 nan 8.360 nan 0.000 0.466 133 Y N 1.183 121.443 120.300 -0.068 0.000 2.658 133 Y HA 0.297 4.848 4.550 0.001 0.000 0.362 133 Y C -2.160 173.692 175.900 -0.081 0.000 1.017 133 Y CA -2.624 55.441 58.100 -0.059 0.000 1.134 133 Y CB 0.803 39.243 38.460 -0.033 0.000 1.144 133 Y HN 0.048 nan 8.280 nan 0.000 0.655 134 P HA 0.103 nan 4.420 nan 0.000 0.271 134 P C 0.187 177.496 177.300 0.015 0.000 1.218 134 P CA -0.270 62.732 63.100 -0.163 0.000 0.780 134 P CB 1.136 32.494 31.700 -0.570 0.000 0.901 135 C N -0.094 119.247 119.300 0.068 0.000 2.679 135 C HA 0.528 4.988 4.460 0.000 0.000 0.417 135 C C 1.622 176.665 174.990 0.089 0.000 1.302 135 C CA 0.520 59.583 59.018 0.075 0.000 1.973 135 C CB -1.092 26.668 27.740 0.033 0.000 2.715 135 C HN 1.010 nan 8.230 nan 0.000 0.628 136 G N 2.023 110.848 108.800 0.041 0.000 2.155 136 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 136 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 136 G C -0.157 174.774 174.900 0.052 0.000 0.983 136 G CA 0.604 45.719 45.100 0.025 0.000 0.676 136 G HN 0.956 nan 8.290 nan 0.000 0.528 137 K N -0.304 120.143 120.400 0.078 0.000 2.397 137 K HA 0.562 4.882 4.320 0.000 0.000 0.253 137 K C -0.229 176.413 176.600 0.069 0.000 0.932 137 K CA -0.989 55.344 56.287 0.076 0.000 0.795 137 K CB 2.034 34.594 32.500 0.100 0.000 1.159 137 K HN 0.138 nan 8.250 nan 0.000 0.424 138 I N 4.949 125.550 120.570 0.053 0.000 2.322 138 I HA 0.073 4.243 4.170 0.000 0.000 0.292 138 I C -1.560 174.594 176.117 0.063 0.000 1.060 138 I CA -1.924 59.406 61.300 0.050 0.000 1.309 138 I CB 0.917 38.936 38.000 0.032 0.000 1.415 138 I HN 0.378 nan 8.210 nan 0.000 0.492 139 P HA -0.200 nan 4.420 nan 0.000 0.215 139 P C 1.754 179.096 177.300 0.070 0.000 1.157 139 P CA 1.273 64.441 63.100 0.114 0.000 0.874 139 P CB 0.200 32.032 31.700 0.221 0.000 0.790 140 I N -0.869 119.736 120.570 0.058 0.000 2.118 140 I HA -0.233 3.937 4.170 0.000 0.000 0.241 140 I C 2.286 178.420 176.117 0.028 0.000 1.070 140 I CA 1.734 63.057 61.300 0.038 0.000 1.327 140 I CB -1.678 36.339 38.000 0.028 0.000 1.034 140 I HN -0.012 nan 8.210 nan 0.000 0.405 141 L N -0.046 121.192 121.223 0.026 0.000 2.349 141 L HA -0.196 4.144 4.340 0.000 0.000 0.220 141 L C 1.717 178.597 176.870 0.017 0.000 1.130 141 L CA 1.287 56.139 54.840 0.019 0.000 0.791 141 L CB -0.507 41.563 42.059 0.018 0.000 0.918 141 L HN 0.385 nan 8.230 nan 0.000 0.444 142 E N -1.094 119.118 120.200 0.020 0.000 2.601 142 E HA 0.151 4.501 4.350 0.000 0.000 0.219 142 E C 0.235 176.840 176.600 0.009 0.000 0.964 142 E CA -0.084 56.324 56.400 0.013 0.000 1.050 142 E CB 0.936 30.643 29.700 0.013 0.000 1.068 142 E HN 0.223 nan 8.360 nan 0.000 0.496 143 K N 0.000 120.410 120.400 0.017 0.000 2.780 143 K HA 0.000 4.320 4.320 0.000 0.000 0.191 143 K CA 0.000 56.297 56.287 0.016 0.000 0.838 143 K CB 0.000 32.507 32.500 0.011 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543