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 3kqc_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.600 176.600 -0.000 0.000 0.988 87 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 87 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 88 L N 0.330 121.554 121.223 0.003 0.000 4.990 88 L HA -0.498 3.842 4.340 0.000 0.000 0.053 88 L C 1.749 178.622 176.870 0.005 0.000 3.174 88 L CA 2.162 57.005 54.840 0.006 0.000 1.483 88 L CB -1.745 40.319 42.059 0.008 0.000 2.968 88 L HN 0.305 nan 8.230 nan 0.000 0.908 89 c N -0.208 118.394 118.600 0.003 0.000 2.422 89 c HA -0.069 4.501 4.570 0.000 0.000 0.286 89 c C 2.729 176.816 174.090 -0.005 0.000 1.412 89 c CA 1.170 57.499 56.329 0.000 0.000 1.786 89 c CB -0.983 41.521 42.510 -0.010 0.000 1.835 89 c HN 0.595 nan 8.230 nan 0.000 0.533 90 S N -0.106 115.590 115.700 -0.006 0.000 2.496 90 S HA 0.081 4.552 4.470 0.000 0.000 0.224 90 S C 0.456 175.053 174.600 -0.004 0.000 0.996 90 S CA 0.206 58.403 58.200 -0.007 0.000 0.927 90 S CB -0.114 63.081 63.200 -0.007 0.000 0.774 90 S HN 0.511 nan 8.310 nan 0.000 0.524 91 L N 2.907 124.129 121.223 -0.002 0.000 2.270 91 L HA 0.347 4.687 4.340 0.000 0.000 0.286 91 L C -0.343 176.526 176.870 -0.002 0.000 1.059 91 L CA 0.059 54.898 54.840 -0.002 0.000 0.839 91 L CB -0.083 41.976 42.059 -0.001 0.000 1.221 91 L HN -0.029 nan 8.230 nan 0.000 0.431 92 D N 3.578 123.977 120.400 -0.003 0.000 2.692 92 D HA -0.307 4.333 4.640 0.000 0.000 0.233 92 D C 0.738 177.035 176.300 -0.004 0.000 1.172 92 D CA 1.374 55.372 54.000 -0.004 0.000 0.636 92 D CB -0.922 39.876 40.800 -0.005 0.000 1.028 92 D HN 0.906 nan 8.370 nan 0.000 0.419 93 N N -0.739 117.960 118.700 -0.002 0.000 2.693 93 N HA -0.228 4.512 4.740 0.000 0.000 0.249 93 N C 0.940 176.454 175.510 0.006 0.000 1.119 93 N CA 2.371 55.423 53.050 0.002 0.000 0.717 93 N CB -1.228 37.259 38.487 -0.000 0.000 1.071 93 N HN 1.147 nan 8.380 nan 0.000 0.555 94 G N -0.144 108.660 108.800 0.005 0.000 2.203 94 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 94 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 94 G C 0.401 175.305 174.900 0.005 0.000 1.012 94 G CA 1.017 46.123 45.100 0.009 0.000 0.749 94 G HN 1.020 nan 8.290 nan 0.000 0.512 95 D N -2.732 117.668 120.400 -0.001 0.000 3.076 95 D HA -0.203 4.437 4.640 0.000 0.000 0.218 95 D C 0.864 177.157 176.300 -0.013 0.000 1.156 95 D CA 1.273 55.269 54.000 -0.007 0.000 0.921 95 D CB -1.672 39.125 40.800 -0.005 0.000 1.113 95 D HN 0.838 nan 8.370 nan 0.000 0.418 96 c N -0.118 118.475 118.600 -0.011 0.000 2.604 96 c HA 0.237 4.807 4.570 0.000 0.000 0.396 96 c C 1.947 176.005 174.090 -0.053 0.000 1.282 96 c CA -0.706 55.609 56.329 -0.023 0.000 2.292 96 c CB 0.982 43.490 42.510 -0.002 0.000 2.633 96 c HN 0.254 nan 8.230 nan 0.000 0.620 97 D N -0.391 119.956 120.400 -0.088 0.000 2.123 97 D HA -0.024 4.617 4.640 0.000 0.000 0.200 97 D C 1.563 177.756 176.300 -0.179 0.000 0.976 97 D CA 1.485 55.408 54.000 -0.128 0.000 0.831 97 D CB 0.310 41.012 40.800 -0.163 0.000 0.974 97 D HN 0.702 nan 8.370 nan 0.000 0.469 98 Q N -1.325 118.336 119.800 -0.232 0.000 3.016 98 Q HA 0.250 4.590 4.340 0.000 0.000 0.209 98 Q C -0.426 175.485 176.000 -0.148 0.000 1.139 98 Q CA -0.703 54.895 55.803 -0.343 0.000 0.342 98 Q CB 0.140 28.429 28.738 -0.749 0.000 5.522 98 Q HN -0.034 nan 8.270 nan 0.000 0.305 99 F N 1.269 121.216 119.950 -0.005 0.000 2.538 99 F HA 0.197 4.724 4.527 -0.000 0.000 0.371 99 F C 0.186 176.038 175.800 0.087 0.000 1.087 99 F CA -1.080 56.953 58.000 0.055 0.000 1.250 99 F CB 0.260 39.330 39.000 0.117 0.000 1.110 99 F HN 0.211 nan 8.300 nan 0.000 0.570 100 c N 5.636 124.383 118.600 0.244 0.000 2.345 100 c HA 0.545 5.115 4.570 0.000 0.000 0.323 100 c C -0.379 173.762 174.090 0.085 0.000 1.276 100 c CA -0.343 56.077 56.329 0.152 0.000 1.543 100 c CB -0.280 42.267 42.510 0.063 0.000 2.211 100 c HN 0.825 nan 8.230 nan 0.000 0.493 101 H N 2.535 121.635 119.070 0.050 0.000 2.797 101 H HA 0.421 4.977 4.556 0.000 0.000 0.372 101 H C -0.901 174.439 175.328 0.021 0.000 1.168 101 H CA -0.459 55.607 56.048 0.030 0.000 1.163 101 H CB 2.091 31.870 29.762 0.028 0.000 1.778 101 H HN 0.647 nan 8.280 nan 0.000 0.551 102 E N 1.686 121.947 120.200 0.102 0.000 2.145 102 E HA 0.266 4.616 4.350 0.000 0.000 0.270 102 E C -0.866 175.777 176.600 0.073 0.000 0.906 102 E CA -0.446 55.993 56.400 0.065 0.000 0.761 102 E CB 2.047 31.762 29.700 0.025 0.000 1.116 102 E HN 0.450 nan 8.360 nan 0.000 0.408 103 E N 2.604 122.839 120.200 0.059 0.000 2.246 103 E HA 0.137 4.487 4.350 0.000 0.000 0.266 103 E C -1.028 175.590 176.600 0.029 0.000 0.880 103 E CA -0.644 55.783 56.400 0.044 0.000 0.762 103 E CB 1.605 31.330 29.700 0.041 0.000 1.180 103 E HN 0.384 nan 8.360 nan 0.000 0.416 104 Q N 1.975 121.788 119.800 0.022 0.000 2.435 104 Q HA -0.293 4.047 4.340 0.000 0.000 0.312 104 Q C -0.382 175.627 176.000 0.015 0.000 1.333 104 Q CA 0.738 56.550 55.803 0.016 0.000 0.883 104 Q CB -1.547 27.199 28.738 0.014 0.000 1.170 104 Q HN 0.743 nan 8.270 nan 0.000 0.443 105 N N -1.232 117.477 118.700 0.015 0.000 2.721 105 N HA -0.215 4.525 4.740 0.000 0.000 0.249 105 N C -1.329 174.190 175.510 0.014 0.000 1.072 105 N CA 1.326 54.383 53.050 0.013 0.000 0.710 105 N CB -0.500 37.992 38.487 0.009 0.000 0.993 105 N HN 0.613 nan 8.380 nan 0.000 0.547 106 S N -1.565 114.147 115.700 0.020 0.000 2.549 106 S HA 0.647 5.117 4.470 0.000 0.000 0.280 106 S C -0.405 174.214 174.600 0.031 0.000 1.109 106 S CA -0.613 57.599 58.200 0.021 0.000 0.905 106 S CB 1.651 64.862 63.200 0.019 0.000 1.081 106 S HN 0.091 nan 8.310 nan 0.000 0.477 107 V N 3.769 123.701 119.914 0.030 0.000 2.508 107 V HA 0.367 4.487 4.120 0.000 0.000 0.281 107 V C -0.360 175.763 176.094 0.049 0.000 1.041 107 V CA -0.066 62.258 62.300 0.040 0.000 1.016 107 V CB 1.103 32.944 31.823 0.030 0.000 0.984 107 V HN 0.703 nan 8.190 nan 0.000 0.478 108 V N 5.164 125.124 119.914 0.077 0.000 2.443 108 V HA 0.334 4.454 4.120 0.000 0.000 0.293 108 V C -0.085 176.073 176.094 0.106 0.000 1.021 108 V CA -0.593 61.752 62.300 0.075 0.000 0.848 108 V CB 1.535 33.399 31.823 0.068 0.000 0.998 108 V HN 0.973 nan 8.190 nan 0.000 0.424 109 c N 4.017 122.660 118.600 0.072 0.000 2.405 109 c HA 0.867 5.437 4.570 0.000 0.000 0.365 109 c C 0.771 174.904 174.090 0.073 0.000 1.233 109 c CA -0.378 55.996 56.329 0.075 0.000 2.230 109 c CB 0.740 43.266 42.510 0.027 0.000 2.443 109 c HN 1.006 nan 8.230 nan 0.000 0.556 110 S N 0.545 116.309 115.700 0.107 0.000 2.651 110 S HA 0.817 5.287 4.470 0.000 0.000 0.279 110 S C -1.083 173.496 174.600 -0.035 0.000 1.148 110 S CA -0.666 57.600 58.200 0.110 0.000 0.837 110 S CB 0.788 64.106 63.200 0.196 0.000 1.138 110 S HN 0.814 nan 8.310 nan 0.000 0.478 111 c N 0.913 119.480 118.600 -0.054 0.000 2.719 111 c HA 0.975 5.546 4.570 0.000 0.000 0.327 111 c C 1.049 175.076 174.090 -0.106 0.000 1.238 111 c CA -0.548 55.602 56.329 -0.298 0.000 1.727 111 c CB 1.041 43.475 42.510 -0.127 0.000 2.256 111 c HN 1.200 nan 8.230 nan 0.000 0.489 112 A N 1.071 123.768 122.820 -0.206 0.000 2.296 112 A HA 0.540 4.860 4.320 0.000 0.000 0.264 112 A C 0.215 177.961 177.584 0.271 0.000 1.097 112 A CA -0.269 51.897 52.037 0.216 0.000 0.811 112 A CB 0.183 19.303 19.000 0.200 0.000 1.072 112 A HN 0.886 nan 8.150 nan 0.000 0.495 113 R N -0.493 120.147 120.500 0.235 0.000 2.570 113 R HA 0.361 4.701 4.340 0.000 0.000 0.277 113 R C 1.088 177.466 176.300 0.130 0.000 1.039 113 R CA 1.185 57.379 56.100 0.157 0.000 1.065 113 R CB 0.108 30.474 30.300 0.111 0.000 0.964 113 R HN 1.497 nan 8.270 nan 0.000 0.428 114 G N 1.413 110.239 108.800 0.044 0.000 2.176 114 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 114 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 114 G C -0.642 174.091 174.900 -0.278 0.000 0.986 114 G CA -0.407 44.627 45.100 -0.110 0.000 0.643 114 G HN 0.554 nan 8.290 nan 0.000 0.522 115 Y N 0.752 121.047 120.300 -0.008 0.000 2.499 115 Y HA 0.638 5.188 4.550 0.000 0.000 0.347 115 Y C 0.590 176.478 175.900 -0.020 0.000 0.987 115 Y CA -0.125 57.959 58.100 -0.026 0.000 1.044 115 Y CB 2.294 40.720 38.460 -0.056 0.000 1.245 115 Y HN 0.261 nan 8.280 nan 0.000 0.461 116 T N 0.548 115.186 114.554 0.139 0.000 2.829 116 T HA 0.506 4.856 4.350 0.000 0.000 0.280 116 T C -0.862 173.878 174.700 0.066 0.000 0.999 116 T CA -0.860 61.286 62.100 0.077 0.000 0.983 116 T CB 1.524 70.416 68.868 0.040 0.000 0.968 116 T HN 0.471 nan 8.240 nan 0.000 0.446 117 L N 3.076 124.323 121.223 0.040 0.000 2.453 117 L HA 0.547 4.887 4.340 0.000 0.000 0.272 117 L C 0.713 177.593 176.870 0.017 0.000 1.182 117 L CA 0.232 55.084 54.840 0.019 0.000 0.858 117 L CB -0.304 41.763 42.059 0.013 0.000 1.120 117 L HN 1.019 nan 8.230 nan 0.000 0.474 118 A N 3.647 126.473 122.820 0.010 0.000 2.327 118 A HA 0.174 4.494 4.320 0.000 0.000 0.255 118 A C 1.007 178.594 177.584 0.005 0.000 1.099 118 A CA -0.001 52.041 52.037 0.008 0.000 0.801 118 A CB 0.018 19.020 19.000 0.004 0.000 1.062 118 A HN 0.874 nan 8.150 nan 0.000 0.496 119 D N 0.534 120.937 120.400 0.005 0.000 2.149 119 D HA -0.181 4.459 4.640 0.000 0.000 0.198 119 D C 1.347 177.649 176.300 0.003 0.000 0.990 119 D CA 1.915 55.917 54.000 0.004 0.000 0.839 119 D CB -0.291 40.510 40.800 0.003 0.000 0.948 119 D HN 0.747 nan 8.370 nan 0.000 0.460 120 N N 0.396 119.097 118.700 0.001 0.000 2.609 120 N HA -0.041 4.699 4.740 0.000 0.000 0.190 120 N C 1.381 176.891 175.510 0.001 0.000 1.157 120 N CA 1.124 54.174 53.050 0.000 0.000 0.918 120 N CB -0.603 37.883 38.487 -0.002 0.000 0.978 120 N HN 0.163 nan 8.380 nan 0.000 0.448 121 G N -0.297 108.504 108.800 0.002 0.000 2.203 121 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 121 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 121 G C 0.691 175.592 174.900 0.000 0.000 1.012 121 G CA 1.061 46.163 45.100 0.003 0.000 0.749 121 G HN 0.561 nan 8.290 nan 0.000 0.512 122 K N -0.815 119.581 120.400 -0.007 0.000 2.494 122 K HA 0.534 4.854 4.320 0.000 0.000 0.201 122 K C 1.497 178.076 176.600 -0.034 0.000 1.338 122 K CA 0.364 56.642 56.287 -0.015 0.000 0.935 122 K CB 0.423 32.915 32.500 -0.012 0.000 1.514 122 K HN 0.507 nan 8.250 nan 0.000 0.490 123 A N 1.198 124.001 122.820 -0.029 0.000 2.332 123 A HA 0.351 4.671 4.320 0.000 0.000 0.258 123 A C -0.306 177.253 177.584 -0.042 0.000 1.087 123 A CA -0.162 51.851 52.037 -0.039 0.000 0.802 123 A CB 0.291 19.279 19.000 -0.020 0.000 1.042 123 A HN 0.418 nan 8.150 nan 0.000 0.489 124 c N 2.421 120.985 118.600 -0.061 0.000 2.322 124 c HA 0.523 5.093 4.570 0.000 0.000 0.324 124 c C -0.338 173.828 174.090 0.128 0.000 1.249 124 c CA -0.654 55.652 56.329 -0.038 0.000 1.453 124 c CB -0.261 42.074 42.510 -0.291 0.000 2.145 124 c HN 0.573 nan 8.230 nan 0.000 0.466 125 I N 4.845 125.522 120.570 0.179 0.000 2.336 125 I HA 0.348 4.518 4.170 0.000 0.000 0.292 125 I C -2.301 173.900 176.117 0.140 0.000 0.991 125 I CA -3.179 58.212 61.300 0.151 0.000 1.227 125 I CB 0.846 38.880 38.000 0.056 0.000 1.366 125 I HN 0.256 nan 8.210 nan 0.000 0.466 126 P HA 0.092 nan 4.420 nan 0.000 0.267 126 P C 1.117 178.314 177.300 -0.172 0.000 1.205 126 P CA 0.041 62.964 63.100 -0.295 0.000 0.765 126 P CB 0.499 32.029 31.700 -0.282 0.000 0.828 127 T N 0.358 114.801 114.554 -0.186 0.000 2.985 127 T HA 0.188 4.538 4.350 0.000 0.000 0.266 127 T C 0.895 175.538 174.700 -0.095 0.000 1.076 127 T CA 0.899 62.937 62.100 -0.103 0.000 1.135 127 T CB -0.381 68.440 68.868 -0.077 0.000 0.890 127 T HN 0.490 nan 8.240 nan 0.000 0.480 128 G N 1.072 109.796 108.800 -0.126 0.000 2.682 128 G HA2 0.616 4.577 3.960 0.000 0.000 0.303 128 G HA3 0.616 4.577 3.960 0.000 0.000 0.303 128 G C -3.117 171.701 174.900 -0.136 0.000 1.341 128 G CA -1.259 43.781 45.100 -0.101 0.000 0.784 128 G HN 0.153 nan 8.290 nan 0.000 0.497 129 P HA 0.362 nan 4.420 nan 0.000 0.274 129 P C -1.058 176.145 177.300 -0.161 0.000 1.237 129 P CA -0.127 62.819 63.100 -0.257 0.000 0.793 129 P CB 0.089 31.625 31.700 -0.274 0.000 0.977 130 Y N -2.378 117.889 120.300 -0.055 0.000 3.078 130 Y HA -0.167 4.383 4.550 0.000 0.000 0.202 130 Y C -1.334 174.521 175.900 -0.074 0.000 1.322 130 Y CA -0.378 57.694 58.100 -0.047 0.000 1.118 130 Y CB -2.905 35.538 38.460 -0.029 0.000 1.343 130 Y HN 0.389 nan 8.280 nan 0.000 0.499 131 P HA 0.204 nan 4.420 nan 0.000 0.270 131 P C 0.536 177.834 177.300 -0.003 0.000 1.223 131 P CA -0.006 62.977 63.100 -0.194 0.000 0.785 131 P CB 0.705 32.102 31.700 -0.504 0.000 0.923 132 C N -0.583 118.751 119.300 0.056 0.000 2.679 132 C HA 0.528 4.988 4.460 0.000 0.000 0.417 132 C C 1.637 176.753 174.990 0.210 0.000 1.302 132 C CA 0.470 59.579 59.018 0.151 0.000 1.973 132 C CB -1.023 26.815 27.740 0.165 0.000 2.715 132 C HN 1.023 nan 8.230 nan 0.000 0.628 133 G N 1.911 110.796 108.800 0.141 0.000 2.162 133 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 133 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 133 G C -0.100 174.863 174.900 0.106 0.000 0.976 133 G CA 0.468 45.636 45.100 0.114 0.000 0.655 133 G HN 0.871 nan 8.290 nan 0.000 0.533 134 K N 0.923 121.394 120.400 0.119 0.000 2.213 134 K HA 0.390 4.711 4.320 0.000 0.000 0.270 134 K C 0.746 177.397 176.600 0.084 0.000 1.002 134 K CA -0.437 55.907 56.287 0.097 0.000 0.868 134 K CB 1.274 33.831 32.500 0.095 0.000 1.093 134 K HN 0.520 nan 8.250 nan 0.000 0.454 135 Q N 0.522 120.361 119.800 0.064 0.000 2.392 135 Q HA 0.039 4.380 4.340 0.000 0.000 0.262 135 Q C 0.313 176.356 176.000 0.071 0.000 1.003 135 Q CA 0.384 56.223 55.803 0.060 0.000 0.888 135 Q CB 0.460 29.223 28.738 0.042 0.000 1.260 135 Q HN 0.556 nan 8.270 nan 0.000 0.435 136 T N -0.335 114.269 114.554 0.084 0.000 3.273 136 T HA 0.316 4.666 4.350 0.000 0.000 0.242 136 T C 0.800 175.543 174.700 0.072 0.000 1.228 136 T CA -0.302 61.864 62.100 0.109 0.000 1.173 136 T CB -0.367 68.610 68.868 0.182 0.000 1.134 136 T HN 0.463 nan 8.240 nan 0.000 0.635 137 L N -0.473 120.779 121.223 0.048 0.000 2.395 137 L HA 0.248 4.589 4.340 0.000 0.000 0.218 137 L C 1.111 177.998 176.870 0.029 0.000 1.130 137 L CA 0.473 55.334 54.840 0.034 0.000 0.826 137 L CB -0.272 41.802 42.059 0.025 0.000 0.941 137 L HN 0.375 nan 8.230 nan 0.000 0.451 138 E N 0.000 120.217 120.200 0.029 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.412 56.400 0.020 0.000 0.976 138 E CB 0.000 29.702 29.700 0.004 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440