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 2ike_1_A DATA FIRST_RESID 71 DATA SEQUENCE LScLTPDNKP GKcVNIKKcT HLAEIEEDPI GEDETTYLKN SVcAGPEDNS DATA SEQUENCE VccG 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 71 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 71 L C 0.000 176.868 176.870 -0.004 0.000 1.165 71 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 71 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 72 S N 2.547 118.244 115.700 -0.005 0.000 2.475 72 S HA 0.483 5.114 4.470 -0.006 -0.164 0.281 72 S C -1.079 173.515 174.600 -0.009 0.000 1.198 72 S CA -0.636 57.560 58.200 -0.006 0.000 1.063 72 S CB 0.292 63.489 63.200 -0.005 0.000 0.972 72 S HN 0.113 8.420 8.310 -0.005 0.000 0.486 73 c N 5.082 123.675 118.600 -0.012 0.000 2.667 73 c HA 0.304 4.865 4.570 -0.016 0.000 0.323 73 c C -2.306 171.773 174.090 -0.018 0.000 1.214 73 c CA -1.371 54.948 56.329 -0.017 0.000 1.721 73 c CB 2.907 45.405 42.510 -0.021 0.000 2.275 73 c HN 0.399 8.554 8.230 -0.011 0.068 0.491 74 L N 3.710 124.920 121.223 -0.023 0.000 2.287 74 L HA 0.574 5.077 4.340 -0.019 -0.174 0.287 74 L C 0.593 177.443 176.870 -0.033 0.000 1.022 74 L CA -0.959 53.867 54.840 -0.024 0.000 0.814 74 L CB 2.180 44.226 42.059 -0.022 0.000 1.217 74 L HN 0.305 8.520 8.230 -0.024 0.000 0.420 75 T N 2.664 117.200 114.554 -0.031 0.000 2.734 75 T HA 0.077 4.396 4.350 -0.052 0.000 0.314 75 T C 0.031 174.700 174.700 -0.053 0.000 1.057 75 T CA -1.570 60.506 62.100 -0.041 0.000 1.047 75 T CB -0.362 68.492 68.868 -0.023 0.000 0.991 75 T HN 0.639 8.759 8.240 -0.022 0.107 0.540 76 P HA -0.080 4.278 4.420 -0.102 0.000 0.218 76 P C -0.135 177.130 177.300 -0.058 0.000 1.146 76 P CA 2.211 65.252 63.100 -0.097 0.000 0.813 76 P CB -0.135 31.465 31.700 -0.166 0.000 0.778 77 D N -5.058 115.321 120.400 -0.035 0.000 2.328 77 D HA 0.146 4.774 4.640 -0.020 0.000 0.221 77 D C -1.304 174.986 176.300 -0.016 0.000 1.072 77 D CA -0.441 53.548 54.000 -0.018 0.000 0.850 77 D CB 0.306 41.104 40.800 -0.003 0.000 0.922 77 D HN -0.615 7.697 8.370 -0.031 0.038 0.516 78 N N -5.115 113.572 118.700 -0.022 0.000 2.815 78 N HA -0.416 4.349 4.740 -0.022 -0.038 0.248 78 N C -1.035 174.467 175.510 -0.012 0.000 1.110 78 N CA 1.250 54.290 53.050 -0.018 0.000 0.699 78 N CB -2.285 36.193 38.487 -0.015 0.000 1.040 78 N HN 0.249 8.391 8.380 -0.030 0.220 0.555 79 K N 0.247 120.640 120.400 -0.011 0.000 2.156 79 K HA 0.466 4.784 4.320 -0.004 0.000 0.271 79 K C -2.176 174.419 176.600 -0.007 0.000 0.995 79 K CA -2.836 53.447 56.287 -0.006 0.000 0.890 79 K CB 0.946 33.446 32.500 -0.001 0.000 1.073 79 K HN -0.415 7.871 8.250 -0.015 -0.045 0.454 80 P HA -0.186 4.230 4.420 -0.007 0.000 0.261 80 P C -0.834 176.463 177.300 -0.004 0.000 1.183 80 P CA 0.571 63.668 63.100 -0.005 0.000 0.761 80 P CB 0.296 31.995 31.700 -0.002 0.000 0.785 81 G N 1.831 110.627 108.800 -0.007 0.000 2.870 81 G HA2 0.457 4.415 3.960 -0.003 0.000 0.299 81 G HA3 0.457 4.410 3.960 -0.011 0.000 0.299 81 G C -2.204 172.692 174.900 -0.007 0.000 1.324 81 G CA 0.145 45.241 45.100 -0.007 0.000 0.808 81 G HN 0.314 8.599 8.290 -0.008 0.000 0.535 82 K N -1.132 119.263 120.400 -0.007 0.000 2.435 82 K HA 0.831 5.315 4.320 -0.005 -0.167 0.251 82 K C -2.143 174.452 176.600 -0.008 0.000 0.954 82 K CA -1.802 54.482 56.287 -0.005 0.000 0.820 82 K CB 5.127 37.627 32.500 -0.000 0.000 1.292 82 K HN 0.820 8.947 8.250 -0.008 0.118 0.436 83 c N 4.360 122.956 118.600 -0.007 0.000 2.303 83 c HA 0.788 5.474 4.570 -0.011 -0.123 0.326 83 c C -1.439 172.650 174.090 -0.002 0.000 1.285 83 c CA -1.494 54.831 56.329 -0.007 0.000 1.675 83 c CB -0.035 42.469 42.510 -0.009 0.000 2.289 83 c HN 0.619 8.718 8.230 -0.005 0.128 0.512 84 V N 4.802 124.717 119.914 0.001 0.000 3.078 84 V HA 0.404 4.526 4.120 0.005 0.000 0.311 84 V C -1.411 174.687 176.094 0.008 0.000 1.138 84 V CA -2.915 59.389 62.300 0.006 0.000 1.007 84 V CB 2.630 34.459 31.823 0.010 0.000 1.045 84 V HN 0.751 8.940 8.190 -0.001 0.000 0.432 85 N N 0.861 119.567 118.700 0.009 0.000 2.178 85 N HA -0.207 4.660 4.740 0.008 -0.123 0.222 85 N C 0.909 176.429 175.510 0.016 0.000 1.350 85 N CA 2.243 55.299 53.050 0.010 0.000 0.874 85 N CB 0.897 39.390 38.487 0.010 0.000 1.086 85 N HN 0.194 8.579 8.380 0.008 0.000 0.452 86 I N -6.585 113.995 120.570 0.017 0.000 3.837 86 I HA 0.261 4.449 4.170 0.030 0.000 0.332 86 I C -1.096 175.035 176.117 0.023 0.000 1.484 86 I CA 0.639 61.953 61.300 0.024 0.000 1.223 86 I CB -0.733 37.281 38.000 0.022 0.000 1.257 86 I HN -0.082 8.137 8.210 0.014 0.000 0.421 87 K N -1.732 118.680 120.400 0.021 0.000 3.413 87 K HA 0.159 4.490 4.320 0.019 0.000 0.180 87 K C -1.248 175.363 176.600 0.017 0.000 1.038 87 K CA -0.353 55.945 56.287 0.018 0.000 0.864 87 K CB -0.733 31.775 32.500 0.013 0.000 0.739 87 K HN -0.239 7.919 8.250 0.020 0.104 0.477 88 K N -3.302 117.111 120.400 0.022 0.000 2.907 88 K HA 0.053 4.383 4.320 0.018 0.000 0.175 88 K C -0.390 176.227 176.600 0.028 0.000 1.860 88 K CA -0.166 56.134 56.287 0.021 0.000 1.404 88 K CB 0.498 33.008 32.500 0.017 0.000 2.100 88 K HN -0.107 8.160 8.250 0.028 0.000 0.616 89 c N 5.107 123.729 118.600 0.037 0.000 2.596 89 c HA 0.056 4.653 4.570 0.045 0.000 0.414 89 c C 1.649 175.778 174.090 0.066 0.000 1.396 89 c CA -0.034 56.327 56.329 0.053 0.000 1.698 89 c CB 0.138 42.687 42.510 0.064 0.000 2.572 89 c HN 0.373 8.623 8.230 0.035 0.000 0.604 90 T N 6.578 121.170 114.554 0.064 0.000 2.803 90 T HA -0.372 3.997 4.350 0.031 0.000 0.269 90 T C 1.224 175.961 174.700 0.062 0.000 1.052 90 T CA 3.531 65.661 62.100 0.050 0.000 1.136 90 T CB -0.411 68.481 68.868 0.041 0.000 0.864 90 T HN 0.477 8.752 8.240 0.059 0.000 0.467 91 H N 2.385 121.463 119.070 0.013 0.000 2.387 91 H HA -0.204 4.358 4.556 0.011 0.000 0.299 91 H C 1.324 176.661 175.328 0.015 0.000 1.099 91 H CA 3.723 59.781 56.048 0.016 0.000 1.315 91 H CB 0.229 30.007 29.762 0.028 0.000 1.380 91 H HN -0.480 7.900 8.280 0.197 0.018 0.513 92 L N -1.758 119.556 121.223 0.153 0.000 2.109 92 L HA -0.212 4.207 4.340 0.131 0.000 0.207 92 L C 1.887 178.772 176.870 0.024 0.000 1.086 92 L CA 2.239 57.137 54.840 0.096 0.000 0.760 92 L CB -1.079 41.030 42.059 0.084 0.000 0.910 92 L HN -0.482 7.729 8.230 0.163 0.117 0.437 93 A N -1.160 121.667 122.820 0.012 0.000 1.969 93 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 93 A C 2.157 179.721 177.584 -0.033 0.000 1.169 93 A CA 2.970 55.003 52.037 -0.006 0.000 0.635 93 A CB -0.807 18.193 19.000 -0.001 0.000 0.810 93 A HN -0.388 7.694 8.150 0.029 0.085 0.445 94 E N -0.875 119.283 120.200 -0.070 0.000 2.106 94 E HA -0.234 4.071 4.350 -0.075 0.000 0.192 94 E C 2.330 178.866 176.600 -0.107 0.000 0.984 94 E CA 2.927 59.264 56.400 -0.106 0.000 0.806 94 E CB -0.059 29.535 29.700 -0.177 0.000 0.750 94 E HN -0.474 7.733 8.360 -0.072 0.111 0.458 95 I N -1.030 119.473 120.570 -0.113 0.000 2.353 95 I HA -0.288 3.831 4.170 -0.085 0.000 0.248 95 I C 1.994 178.092 176.117 -0.032 0.000 1.119 95 I CA 3.742 64.999 61.300 -0.071 0.000 1.417 95 I CB 0.169 38.151 38.000 -0.031 0.000 1.078 95 I HN -0.599 7.538 8.210 -0.123 0.000 0.421 96 E N -1.059 119.129 120.200 -0.021 0.000 2.152 96 E HA -0.275 4.072 4.350 -0.004 0.000 0.192 96 E C 1.161 177.752 176.600 -0.015 0.000 0.983 96 E CA 2.610 59.004 56.400 -0.010 0.000 0.818 96 E CB 0.157 29.856 29.700 -0.002 0.000 0.758 96 E HN -0.409 7.938 8.360 -0.022 0.000 0.467 97 E N -2.124 118.062 120.200 -0.024 0.000 2.170 97 E HA -0.066 4.274 4.350 -0.017 0.000 0.191 97 E C 0.184 176.768 176.600 -0.026 0.000 0.981 97 E CA 1.322 57.708 56.400 -0.023 0.000 0.830 97 E CB 0.679 30.364 29.700 -0.026 0.000 0.775 97 E HN -0.651 7.576 8.360 -0.031 0.114 0.470 98 D N -0.450 119.929 120.400 -0.035 0.000 2.332 98 D HA 0.331 4.953 4.640 -0.029 0.000 0.252 98 D C -2.474 173.809 176.300 -0.027 0.000 1.050 98 D CA -1.582 52.397 54.000 -0.035 0.000 0.970 98 D CB 0.669 41.439 40.800 -0.050 0.000 1.141 98 D HN -0.544 7.801 8.370 -0.043 0.000 0.485 99 P HA -0.031 4.382 4.420 -0.012 0.000 0.270 99 P C -1.146 176.145 177.300 -0.014 0.000 1.221 99 P CA 0.187 63.277 63.100 -0.016 0.000 0.788 99 P CB 0.700 32.392 31.700 -0.015 0.000 0.904 100 I N -2.127 118.439 120.570 -0.006 0.000 2.648 100 I HA 0.218 4.388 4.170 -0.000 0.000 0.304 100 I C -0.920 175.199 176.117 0.004 0.000 1.009 100 I CA -1.472 59.829 61.300 0.001 0.000 1.114 100 I CB 1.423 39.427 38.000 0.007 0.000 1.293 100 I HN -0.064 8.143 8.210 -0.005 0.000 0.449 101 G N 4.639 113.445 108.800 0.010 0.000 2.687 101 G HA2 0.189 4.155 3.960 0.010 0.000 0.291 101 G HA3 0.189 4.154 3.960 0.008 0.000 0.291 101 G C -1.180 173.733 174.900 0.023 0.000 1.420 101 G CA 0.051 45.159 45.100 0.012 0.000 0.796 101 G HN -0.290 8.009 8.290 0.015 0.000 0.485 102 E N -0.860 119.353 120.200 0.023 0.000 2.150 102 E HA -0.407 3.961 4.350 0.030 0.000 0.193 102 E C 1.322 177.949 176.600 0.045 0.000 0.985 102 E CA 2.682 59.100 56.400 0.030 0.000 0.814 102 E CB 0.253 29.968 29.700 0.024 0.000 0.752 102 E HN 0.415 8.786 8.360 0.017 0.000 0.466 103 D N -2.610 117.816 120.400 0.044 0.000 2.183 103 D HA -0.237 4.452 4.640 0.082 0.000 0.203 103 D C 2.310 178.666 176.300 0.094 0.000 0.969 103 D CA 2.815 56.854 54.000 0.065 0.000 0.842 103 D CB -0.688 40.133 40.800 0.036 0.000 0.957 103 D HN 0.067 8.438 8.370 0.030 0.017 0.484 104 E N -1.124 119.116 120.200 0.066 0.000 2.152 104 E HA -0.152 4.258 4.350 0.101 0.000 0.192 104 E C 1.956 178.627 176.600 0.119 0.000 0.983 104 E CA 2.725 59.176 56.400 0.086 0.000 0.818 104 E CB -0.293 29.433 29.700 0.043 0.000 0.758 104 E HN 0.227 8.499 8.360 0.043 0.113 0.467 105 T N 1.741 116.346 114.554 0.085 0.000 2.904 105 T HA -0.210 4.184 4.350 0.074 0.000 0.267 105 T C 1.936 176.683 174.700 0.078 0.000 1.059 105 T CA 4.609 66.753 62.100 0.073 0.000 1.137 105 T CB -0.282 68.615 68.868 0.047 0.000 0.879 105 T HN -0.312 7.859 8.240 0.067 0.110 0.467 106 T N 4.842 119.451 114.554 0.091 0.000 2.857 106 T HA -0.234 4.141 4.350 0.042 0.000 0.266 106 T C 1.330 176.080 174.700 0.083 0.000 1.048 106 T CA 4.125 66.270 62.100 0.075 0.000 1.139 106 T CB -0.395 68.520 68.868 0.078 0.000 0.874 106 T HN -0.449 7.849 8.240 0.097 0.000 0.455 107 Y N 2.036 122.349 120.300 0.022 0.000 2.314 107 Y HA -0.255 4.299 4.550 0.007 0.000 0.293 107 Y C 1.647 177.552 175.900 0.008 0.000 1.129 107 Y CA 3.766 61.878 58.100 0.019 0.000 1.201 107 Y CB 0.229 38.716 38.460 0.045 0.000 0.999 107 Y HN -0.638 7.811 8.280 0.282 0.000 0.541 108 L N -0.772 120.555 121.223 0.173 0.000 2.156 108 L HA -0.205 4.191 4.340 0.093 0.000 0.208 108 L C 2.304 179.190 176.870 0.026 0.000 1.095 108 L CA 2.481 57.381 54.840 0.101 0.000 0.770 108 L CB -0.064 42.066 42.059 0.117 0.000 0.914 108 L HN -0.341 8.007 8.230 0.195 0.000 0.439 109 K N -1.773 118.638 120.400 0.018 0.000 2.155 109 K HA -0.276 4.043 4.320 -0.002 0.000 0.203 109 K C 2.056 178.630 176.600 -0.042 0.000 1.052 109 K CA 3.162 59.444 56.287 -0.008 0.000 0.948 109 K CB -0.211 32.288 32.500 -0.002 0.000 0.728 109 K HN -0.380 7.894 8.250 0.039 0.000 0.448 110 N N -2.259 116.391 118.700 -0.082 0.000 2.354 110 N HA -0.113 4.567 4.740 -0.099 0.000 0.179 110 N C 0.491 175.922 175.510 -0.131 0.000 1.021 110 N CA 1.962 54.934 53.050 -0.131 0.000 0.887 110 N CB 0.437 38.785 38.487 -0.231 0.000 0.974 110 N HN -0.614 7.603 8.380 -0.079 0.115 0.437 111 S N -2.194 113.434 115.700 -0.119 0.000 2.582 111 S HA 0.087 4.491 4.470 -0.111 0.000 0.249 111 S C -1.285 173.275 174.600 -0.067 0.000 1.072 111 S CA -0.638 57.498 58.200 -0.106 0.000 1.115 111 S CB -0.257 62.865 63.200 -0.130 0.000 0.790 111 S HN -0.584 7.536 8.310 -0.101 0.130 0.459 112 V N 0.829 120.712 119.914 -0.051 0.000 2.834 112 V HA 0.135 4.239 4.120 -0.026 0.000 0.313 112 V C 0.097 176.173 176.094 -0.030 0.000 1.060 112 V CA -1.360 60.921 62.300 -0.032 0.000 0.989 112 V CB 2.001 33.811 31.823 -0.022 0.000 1.041 112 V HN -0.595 7.460 8.190 -0.059 0.099 0.459 113 c N 6.415 125.003 118.600 -0.021 0.000 3.305 113 c HA -0.045 4.512 4.570 -0.022 0.000 0.566 113 c C -0.421 173.659 174.090 -0.016 0.000 1.178 113 c CA -0.457 55.861 56.329 -0.018 0.000 1.317 113 c CB -3.448 39.055 42.510 -0.012 0.000 1.634 113 c HN 0.491 8.711 8.230 -0.016 0.000 0.643 114 A N 3.155 125.963 122.820 -0.020 0.000 1.616 114 A HA -0.247 4.060 4.320 -0.021 0.000 0.208 114 A C -0.925 176.650 177.584 -0.014 0.000 1.293 114 A CA 0.762 52.789 52.037 -0.018 0.000 0.657 114 A CB -0.570 18.421 19.000 -0.016 0.000 1.154 114 A HN 0.065 8.117 8.150 -0.026 0.083 0.202 115 G N 0.913 109.704 108.800 -0.014 0.000 3.313 115 G HA2 -0.152 3.802 3.960 -0.010 0.000 0.659 115 G HA3 -0.152 3.803 3.960 -0.008 0.000 0.659 115 G C -2.596 172.299 174.900 -0.009 0.000 1.286 115 G CA -0.695 44.398 45.100 -0.010 0.000 1.077 115 G HN -0.431 7.848 8.290 -0.018 0.000 0.551 116 P HA -0.178 4.239 4.420 -0.005 0.000 0.218 116 P C -1.047 176.253 177.300 -0.001 0.000 1.146 116 P CA 0.771 63.868 63.100 -0.004 0.000 0.813 116 P CB 0.630 32.328 31.700 -0.003 0.000 0.778 117 E N -2.147 118.053 120.200 -0.001 0.000 2.316 117 E HA 0.048 4.399 4.350 0.003 0.000 0.254 117 E C -1.583 175.017 176.600 -0.000 0.000 0.902 117 E CA -0.413 55.988 56.400 0.001 0.000 0.801 117 E CB 0.311 30.012 29.700 0.002 0.000 1.270 117 E HN -0.456 7.861 8.360 -0.003 0.042 0.414 118 D N 1.539 121.939 120.400 0.001 0.000 2.640 118 D HA -0.092 4.548 4.640 -0.000 0.000 0.282 118 D C -0.038 176.263 176.300 0.002 0.000 1.558 118 D CA -0.421 53.579 54.000 -0.000 0.000 0.820 118 D CB -0.000 40.798 40.800 -0.003 0.000 1.243 118 D HN 0.095 8.467 8.370 0.002 0.000 0.456 119 N N -2.977 115.726 118.700 0.004 0.000 2.678 119 N HA -0.427 4.318 4.740 0.008 0.000 0.249 119 N C -1.815 173.698 175.510 0.006 0.000 1.119 119 N CA 1.632 54.685 53.050 0.006 0.000 0.718 119 N CB -0.437 38.053 38.487 0.005 0.000 1.060 119 N HN 0.156 8.538 8.380 0.004 0.000 0.552 120 S N -4.508 111.195 115.700 0.005 0.000 2.588 120 S HA 0.247 4.720 4.470 0.006 0.000 0.275 120 S C -1.597 173.004 174.600 0.002 0.000 1.130 120 S CA -0.435 57.767 58.200 0.003 0.000 0.855 120 S CB 3.407 66.607 63.200 -0.000 0.000 1.116 120 S HN -0.440 8.048 8.310 0.004 -0.176 0.472 121 V N 0.251 120.165 119.914 0.001 0.000 3.130 121 V HA 0.193 4.307 4.120 -0.011 0.000 0.310 121 V C -2.130 173.954 176.094 -0.016 0.000 1.158 121 V CA -1.839 60.457 62.300 -0.006 0.000 1.029 121 V CB 4.490 36.316 31.823 0.005 0.000 1.057 121 V HN 0.854 8.936 8.190 0.002 0.109 0.436 122 c N 2.344 120.923 118.600 -0.034 0.000 2.298 122 c HA 0.337 4.989 4.570 -0.027 -0.098 0.323 122 c C -0.071 173.985 174.090 -0.056 0.000 1.284 122 c CA -0.093 56.212 56.329 -0.039 0.000 1.577 122 c CB -0.250 42.233 42.510 -0.045 0.000 2.249 122 c HN 0.685 8.787 8.230 -0.043 0.103 0.497 123 c N 7.410 125.988 118.600 -0.036 0.000 2.301 123 c HA 0.458 4.986 4.570 -0.070 0.000 0.323 123 c C -1.073 173.005 174.090 -0.019 0.000 1.265 123 c CA -1.126 55.182 56.329 -0.035 0.000 1.503 123 c CB 1.071 43.578 42.510 -0.004 0.000 2.195 123 c HN 1.273 9.381 8.230 -0.023 0.109 0.477 124 G N 0.000 108.788 108.800 -0.021 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 124 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 124 G HN 0.000 8.269 8.290 -0.036 0.000 0.925