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 2h9e_1_L DATA FIRST_RESID 89 DATA SEQUENCE cSLDNGDcDQ FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQT 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 89 c HA 0.000 nan 4.570 nan 0.000 0.325 89 c C 0.000 174.105 174.090 0.024 0.000 1.270 89 c CA 0.000 56.346 56.329 0.028 0.000 1.963 89 c CB 0.000 42.539 42.510 0.049 0.000 2.134 90 S N 1.070 116.783 115.700 0.021 0.000 2.603 90 S HA 0.175 4.645 4.470 0.000 0.000 0.220 90 S C 1.354 175.962 174.600 0.013 0.000 0.967 90 S CA 0.554 58.764 58.200 0.017 0.000 0.920 90 S CB 0.015 63.224 63.200 0.016 0.000 0.773 90 S HN 0.359 nan 8.310 nan 0.000 0.529 91 L N 1.171 122.401 121.223 0.011 0.000 2.428 91 L HA 0.302 4.642 4.340 0.000 0.000 0.190 91 L C 0.134 177.007 176.870 0.005 0.000 1.255 91 L CA 1.195 56.039 54.840 0.007 0.000 0.848 91 L CB -0.759 41.303 42.059 0.006 0.000 1.088 91 L HN 0.123 nan 8.230 nan 0.000 0.500 92 D N 0.396 120.798 120.400 0.003 0.000 2.863 92 D HA 0.128 4.768 4.640 0.000 0.000 0.323 92 D C 0.214 176.512 176.300 -0.003 0.000 1.286 92 D CA -0.092 53.907 54.000 -0.001 0.000 0.921 92 D CB 0.004 40.802 40.800 -0.003 0.000 1.024 92 D HN 0.191 nan 8.370 nan 0.000 0.505 93 N N 1.326 120.027 118.700 0.002 0.000 2.653 93 N HA -0.270 4.470 4.740 0.000 0.000 0.248 93 N C 0.824 176.331 175.510 -0.004 0.000 1.154 93 N CA 1.557 54.608 53.050 0.001 0.000 0.780 93 N CB -0.635 37.848 38.487 -0.006 0.000 1.155 93 N HN 0.550 nan 8.380 nan 0.000 0.570 94 G N 0.092 108.891 108.800 -0.002 0.000 2.272 94 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 94 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 94 G C 0.112 175.006 174.900 -0.011 0.000 1.067 94 G CA 0.268 45.367 45.100 -0.003 0.000 0.902 94 G HN 0.638 nan 8.290 nan 0.000 0.500 95 D N -2.074 118.318 120.400 -0.013 0.000 2.903 95 D HA -0.246 4.394 4.640 0.000 0.000 0.228 95 D C 1.212 177.493 176.300 -0.032 0.000 1.178 95 D CA 1.512 55.500 54.000 -0.020 0.000 0.740 95 D CB -1.487 39.304 40.800 -0.016 0.000 1.077 95 D HN 0.734 nan 8.370 nan 0.000 0.419 96 c N -0.077 118.500 118.600 -0.038 0.000 2.657 96 c HA 0.088 4.658 4.570 0.000 0.000 0.404 96 c C 1.992 176.033 174.090 -0.082 0.000 1.291 96 c CA -0.712 55.579 56.329 -0.063 0.000 2.218 96 c CB 1.074 43.541 42.510 -0.072 0.000 2.687 96 c HN 0.228 nan 8.230 nan 0.000 0.634 97 D N -0.683 119.645 120.400 -0.119 0.000 2.201 97 D HA 0.016 4.656 4.640 0.000 0.000 0.209 97 D C 1.632 177.812 176.300 -0.200 0.000 0.961 97 D CA 1.263 55.180 54.000 -0.139 0.000 0.861 97 D CB 0.271 40.980 40.800 -0.153 0.000 0.997 97 D HN 0.692 nan 8.370 nan 0.000 0.486 98 Q N -1.021 118.602 119.800 -0.294 0.000 3.081 98 Q HA 0.259 4.599 4.340 0.000 0.000 0.214 98 Q C -0.321 175.522 176.000 -0.260 0.000 1.170 98 Q CA -0.681 54.857 55.803 -0.441 0.000 0.310 98 Q CB 0.084 28.273 28.738 -0.915 0.000 5.825 98 Q HN -0.007 nan 8.270 nan 0.000 0.316 99 F N 0.754 120.607 119.950 -0.162 0.000 2.471 99 F HA 0.265 4.792 4.527 0.000 0.000 0.353 99 F C 0.199 175.827 175.800 -0.286 0.000 1.113 99 F CA -1.332 56.534 58.000 -0.223 0.000 1.262 99 F CB 0.395 39.229 39.000 -0.276 0.000 1.146 99 F HN 0.227 nan 8.300 nan 0.000 0.578 100 c N 4.724 123.254 118.600 -0.118 0.000 2.431 100 c HA 0.697 5.267 4.570 0.000 0.000 0.321 100 c C -0.847 173.154 174.090 -0.148 0.000 1.202 100 c CA -0.261 55.993 56.329 -0.124 0.000 1.398 100 c CB -0.096 42.406 42.510 -0.014 0.000 2.047 100 c HN 0.826 nan 8.230 nan 0.000 0.465 101 H N 2.295 121.396 119.070 0.051 0.000 2.907 101 H HA 0.574 5.130 4.556 0.000 0.000 0.361 101 H C -0.919 174.421 175.328 0.021 0.000 1.194 101 H CA -0.798 55.267 56.048 0.028 0.000 1.152 101 H CB 1.428 31.203 29.762 0.022 0.000 1.867 101 H HN 0.648 nan 8.280 nan 0.000 0.561 102 E N 1.243 121.537 120.200 0.157 0.000 2.165 102 E HA 0.331 4.681 4.350 0.000 0.000 0.266 102 E C -0.726 175.912 176.600 0.064 0.000 0.889 102 E CA -0.723 55.725 56.400 0.081 0.000 0.756 102 E CB 2.372 32.104 29.700 0.053 0.000 1.131 102 E HN 0.382 nan 8.360 nan 0.000 0.411 103 E N 1.466 121.697 120.200 0.052 0.000 2.214 103 E HA 0.057 4.407 4.350 0.000 0.000 0.274 103 E C -0.712 175.903 176.600 0.024 0.000 0.977 103 E CA -0.794 55.626 56.400 0.034 0.000 0.827 103 E CB 0.999 30.720 29.700 0.034 0.000 1.130 103 E HN 0.317 nan 8.360 nan 0.000 0.394 104 Q N 2.973 122.783 119.800 0.017 0.000 2.524 104 Q HA -0.369 3.971 4.340 0.000 0.000 0.241 104 Q C -0.214 175.795 176.000 0.014 0.000 1.234 104 Q CA 1.659 57.469 55.803 0.013 0.000 0.852 104 Q CB -1.681 27.064 28.738 0.010 0.000 0.965 104 Q HN 0.837 nan 8.270 nan 0.000 0.331 105 N N 0.269 118.977 118.700 0.014 0.000 2.889 105 N HA -0.287 4.453 4.740 0.000 0.000 0.234 105 N C -1.139 174.380 175.510 0.015 0.000 0.915 105 N CA 1.272 54.330 53.050 0.013 0.000 1.025 105 N CB -0.854 37.638 38.487 0.010 0.000 1.073 105 N HN 0.782 nan 8.380 nan 0.000 0.613 106 S N 0.203 115.914 115.700 0.018 0.000 2.411 106 S HA 0.510 4.980 4.470 0.000 0.000 0.294 106 S C 0.273 174.888 174.600 0.025 0.000 1.115 106 S CA -0.871 57.340 58.200 0.019 0.000 1.071 106 S CB 1.914 65.125 63.200 0.018 0.000 0.967 106 S HN 0.194 nan 8.310 nan 0.000 0.488 107 V N 3.857 123.784 119.914 0.021 0.000 2.673 107 V HA 0.141 4.261 4.120 0.000 0.000 0.303 107 V C 0.038 176.145 176.094 0.020 0.000 1.046 107 V CA 0.237 62.551 62.300 0.023 0.000 1.126 107 V CB 1.122 32.953 31.823 0.014 0.000 0.934 107 V HN 0.805 nan 8.190 nan 0.000 0.487 108 V N 5.418 125.347 119.914 0.024 0.000 2.498 108 V HA 0.237 4.357 4.120 0.000 0.000 0.283 108 V C -0.112 175.974 176.094 -0.014 0.000 1.015 108 V CA -0.595 61.717 62.300 0.019 0.000 0.867 108 V CB 1.479 33.330 31.823 0.046 0.000 1.025 108 V HN 1.034 nan 8.190 nan 0.000 0.441 109 c N 3.540 122.123 118.600 -0.028 0.000 2.595 109 c HA 0.863 5.433 4.570 0.000 0.000 0.384 109 c C 0.956 175.013 174.090 -0.055 0.000 1.289 109 c CA 0.128 56.422 56.329 -0.059 0.000 2.372 109 c CB 0.925 43.401 42.510 -0.057 0.000 2.593 109 c HN 1.045 nan 8.230 nan 0.000 0.639 110 S N 0.007 115.659 115.700 -0.079 0.000 2.683 110 S HA 0.737 5.207 4.470 0.000 0.000 0.269 110 S C -1.349 173.133 174.600 -0.197 0.000 1.165 110 S CA -0.628 57.550 58.200 -0.038 0.000 0.840 110 S CB 0.665 63.907 63.200 0.071 0.000 1.169 110 S HN 0.866 nan 8.310 nan 0.000 0.490 111 c N 0.954 119.459 118.600 -0.159 0.000 3.173 111 c HA 0.945 5.515 4.570 0.000 0.000 0.310 111 c C 0.796 174.749 174.090 -0.229 0.000 1.306 111 c CA -0.189 55.882 56.329 -0.430 0.000 1.426 111 c CB 1.052 43.442 42.510 -0.200 0.000 1.800 111 c HN 1.321 nan 8.230 nan 0.000 0.470 112 A N 1.543 124.151 122.820 -0.354 0.000 2.346 112 A HA 0.500 4.820 4.320 0.000 0.000 0.252 112 A C 0.433 178.148 177.584 0.219 0.000 1.089 112 A CA -0.008 52.086 52.037 0.096 0.000 0.797 112 A CB 0.192 19.240 19.000 0.080 0.000 1.047 112 A HN 0.845 nan 8.150 nan 0.000 0.494 113 R N -0.199 120.432 120.500 0.217 0.000 2.537 113 R HA 0.187 4.527 4.340 0.000 0.000 0.281 113 R C 1.190 177.606 176.300 0.193 0.000 0.988 113 R CA 1.657 57.860 56.100 0.172 0.000 1.077 113 R CB -0.264 30.114 30.300 0.130 0.000 0.932 113 R HN 1.716 nan 8.270 nan 0.000 0.409 114 G N 2.317 111.183 108.800 0.109 0.000 2.159 114 G HA2 -0.265 3.695 3.960 0.000 0.000 0.227 114 G HA3 -0.265 3.695 3.960 0.000 0.000 0.227 114 G C -0.656 174.138 174.900 -0.178 0.000 0.986 114 G CA -0.244 44.837 45.100 -0.033 0.000 0.651 114 G HN 0.566 nan 8.290 nan 0.000 0.523 115 Y N -0.548 119.743 120.300 -0.014 0.000 2.536 115 Y HA 0.755 5.305 4.550 0.000 0.000 0.347 115 Y C 0.367 176.249 175.900 -0.029 0.000 1.000 115 Y CA -0.283 57.796 58.100 -0.035 0.000 1.051 115 Y CB 2.468 40.888 38.460 -0.066 0.000 1.259 115 Y HN 0.112 nan 8.280 nan 0.000 0.468 116 T N 2.989 117.627 114.554 0.139 0.000 2.861 116 T HA 0.414 4.764 4.350 0.000 0.000 0.287 116 T C -0.999 173.733 174.700 0.053 0.000 1.003 116 T CA -0.682 61.461 62.100 0.071 0.000 0.977 116 T CB 0.547 69.435 68.868 0.034 0.000 0.996 116 T HN 0.576 nan 8.240 nan 0.000 0.448 117 L N 4.149 125.388 121.223 0.027 0.000 2.540 117 L HA 0.362 4.702 4.340 0.000 0.000 0.276 117 L C 1.118 177.991 176.870 0.005 0.000 1.212 117 L CA -0.247 54.595 54.840 0.004 0.000 0.893 117 L CB 0.322 42.381 42.059 -0.001 0.000 1.138 117 L HN 0.923 nan 8.230 nan 0.000 0.491 118 A N 4.102 126.921 122.820 -0.002 0.000 2.346 118 A HA 0.048 4.368 4.320 0.000 0.000 0.255 118 A C 0.954 178.537 177.584 -0.003 0.000 1.113 118 A CA -0.187 51.850 52.037 -0.001 0.000 0.798 118 A CB 0.171 19.168 19.000 -0.005 0.000 1.073 118 A HN 0.845 nan 8.150 nan 0.000 0.502 119 D N 0.452 120.851 120.400 -0.002 0.000 2.097 119 D HA -0.170 4.470 4.640 0.000 0.000 0.197 119 D C 1.546 177.844 176.300 -0.003 0.000 0.984 119 D CA 1.724 55.723 54.000 -0.002 0.000 0.826 119 D CB -0.436 40.363 40.800 -0.002 0.000 0.973 119 D HN 0.747 nan 8.370 nan 0.000 0.460 120 N N 1.367 120.063 118.700 -0.005 0.000 2.567 120 N HA -0.200 4.541 4.740 0.000 0.000 0.198 120 N C 1.393 176.898 175.510 -0.009 0.000 1.054 120 N CA 1.722 54.767 53.050 -0.007 0.000 0.924 120 N CB -0.913 37.568 38.487 -0.009 0.000 0.945 120 N HN 0.270 nan 8.380 nan 0.000 0.452 121 G N -0.558 108.237 108.800 -0.010 0.000 2.180 121 G HA2 -0.370 3.590 3.960 0.000 0.000 0.263 121 G HA3 -0.370 3.590 3.960 0.000 0.000 0.263 121 G C 0.912 175.799 174.900 -0.022 0.000 0.989 121 G CA 1.068 46.161 45.100 -0.012 0.000 0.692 121 G HN 0.570 nan 8.290 nan 0.000 0.526 122 K N -0.438 119.946 120.400 -0.027 0.000 2.312 122 K HA 0.504 4.824 4.320 0.000 0.000 0.206 122 K C 1.589 178.155 176.600 -0.056 0.000 1.121 122 K CA 0.509 56.772 56.287 -0.039 0.000 0.923 122 K CB 0.238 32.719 32.500 -0.031 0.000 1.162 122 K HN 0.515 nan 8.250 nan 0.000 0.478 123 A N 1.435 124.229 122.820 -0.043 0.000 2.366 123 A HA 0.285 4.605 4.320 0.000 0.000 0.249 123 A C -0.214 177.343 177.584 -0.046 0.000 1.084 123 A CA -0.115 51.895 52.037 -0.045 0.000 0.794 123 A CB 0.232 19.218 19.000 -0.024 0.000 1.034 123 A HN 0.422 nan 8.150 nan 0.000 0.491 124 c N 2.388 120.961 118.600 -0.046 0.000 2.340 124 c HA 0.553 5.123 4.570 0.000 0.000 0.323 124 c C -0.359 173.824 174.090 0.155 0.000 1.260 124 c CA -0.586 55.738 56.329 -0.010 0.000 1.464 124 c CB -0.081 42.297 42.510 -0.220 0.000 2.156 124 c HN 0.591 nan 8.230 nan 0.000 0.476 125 I N 4.845 125.516 120.570 0.169 0.000 2.378 125 I HA 0.345 4.515 4.170 0.000 0.000 0.291 125 I C -2.321 173.836 176.117 0.067 0.000 0.992 125 I CA -2.595 58.769 61.300 0.106 0.000 1.154 125 I CB 1.354 39.373 38.000 0.030 0.000 1.315 125 I HN 0.234 nan 8.210 nan 0.000 0.448 126 P HA 0.065 nan 4.420 nan 0.000 0.268 126 P C 0.928 178.099 177.300 -0.214 0.000 1.204 126 P CA 0.141 62.999 63.100 -0.402 0.000 0.768 126 P CB 0.426 31.921 31.700 -0.342 0.000 0.842 127 T N -0.054 114.376 114.554 -0.207 0.000 3.144 127 T HA 0.396 4.746 4.350 0.000 0.000 0.249 127 T C 0.720 175.354 174.700 -0.111 0.000 1.089 127 T CA 0.004 62.034 62.100 -0.116 0.000 0.989 127 T CB -0.384 68.438 68.868 -0.076 0.000 0.992 127 T HN 0.492 nan 8.240 nan 0.000 0.540 128 G N 1.011 109.722 108.800 -0.148 0.000 2.608 128 G HA2 0.533 4.494 3.960 0.000 0.000 0.291 128 G HA3 0.533 4.494 3.960 0.000 0.000 0.291 128 G C -2.430 172.377 174.900 -0.155 0.000 1.425 128 G CA -1.151 43.880 45.100 -0.115 0.000 0.787 128 G HN -0.110 nan 8.290 nan 0.000 0.484 129 P HA 0.089 nan 4.420 nan 0.000 0.223 129 P C -0.443 176.553 177.300 -0.507 0.000 1.151 129 P CA 1.020 63.929 63.100 -0.318 0.000 0.787 129 P CB 0.098 31.647 31.700 -0.251 0.000 0.788 130 Y N 0.123 120.382 120.300 -0.068 0.000 2.490 130 Y HA 0.267 4.818 4.550 0.000 0.000 0.346 130 Y C -2.053 173.805 175.900 -0.070 0.000 1.023 130 Y CA -2.569 55.499 58.100 -0.053 0.000 1.142 130 Y CB 0.257 38.700 38.460 -0.028 0.000 1.126 130 Y HN -0.029 nan 8.280 nan 0.000 0.647 131 P HA 0.070 nan 4.420 nan 0.000 0.268 131 P C 0.355 177.684 177.300 0.049 0.000 1.204 131 P CA -0.152 62.850 63.100 -0.163 0.000 0.768 131 P CB 0.853 32.289 31.700 -0.440 0.000 0.842 132 C N 1.147 120.522 119.300 0.125 0.000 2.608 132 C HA 0.399 4.859 4.460 0.000 0.000 0.407 132 C C 1.679 176.797 174.990 0.215 0.000 1.322 132 C CA 0.573 59.699 59.018 0.179 0.000 1.778 132 C CB -1.423 26.427 27.740 0.183 0.000 2.654 132 C HN 1.061 nan 8.230 nan 0.000 0.622 133 G N 2.266 111.150 108.800 0.140 0.000 2.184 133 G HA2 -0.186 3.774 3.960 0.000 0.000 0.264 133 G HA3 -0.186 3.774 3.960 0.000 0.000 0.264 133 G C -0.109 174.854 174.900 0.105 0.000 0.975 133 G CA 0.635 45.801 45.100 0.109 0.000 0.642 133 G HN 0.921 nan 8.290 nan 0.000 0.536 134 K N 0.798 121.270 120.400 0.120 0.000 2.206 134 K HA 0.446 4.766 4.320 0.000 0.000 0.264 134 K C 0.530 177.180 176.600 0.084 0.000 0.967 134 K CA -0.528 55.816 56.287 0.094 0.000 0.844 134 K CB 1.485 34.038 32.500 0.090 0.000 1.099 134 K HN 0.493 nan 8.250 nan 0.000 0.441 135 Q N 0.927 120.765 119.800 0.064 0.000 2.373 135 Q HA 0.128 4.468 4.340 0.000 0.000 0.255 135 Q C 0.515 176.557 176.000 0.069 0.000 0.980 135 Q CA 0.025 55.865 55.803 0.061 0.000 0.882 135 Q CB 0.677 29.441 28.738 0.043 0.000 1.249 135 Q HN 0.658 nan 8.270 nan 0.000 0.438 136 T N 0.000 114.606 114.554 0.087 0.000 3.816 136 T HA 0.000 4.350 4.350 0.000 0.000 0.228 136 T CA 0.000 62.173 62.100 0.121 0.000 1.349 136 T CB 0.000 68.993 68.868 0.208 0.000 0.612 136 T HN 0.000 nan 8.240 nan 0.000 0.658