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 2ka6_1_B DATA FIRST_RESID 706 DATA SEQUENCE GSHMSEVHPS RLQTTDNLLP MSPEEFDEVS RIVGSVEFDS MMNTV 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 706 G HA2 0.000 nan 3.960 nan 0.000 0.244 706 G HA3 0.000 3.911 3.960 -0.082 0.000 0.244 706 G C 0.000 174.787 174.900 -0.188 0.000 0.946 706 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 707 S N -1.428 114.089 115.700 -0.304 0.000 2.625 707 S HA 0.534 4.822 4.470 -0.302 0.000 0.271 707 S C -1.305 172.972 174.600 -0.539 0.000 1.161 707 S CA -0.585 57.416 58.200 -0.331 0.000 0.820 707 S CB 0.967 64.088 63.200 -0.132 0.000 1.137 707 S HN -0.014 8.114 8.310 -0.303 0.000 0.470 708 H N 0.602 119.676 119.070 0.006 0.000 3.052 708 H HA 0.242 4.801 4.556 0.005 0.000 0.257 708 H C -1.308 174.022 175.328 0.003 0.000 1.193 708 H CA -0.231 55.820 56.048 0.005 0.000 1.072 708 H CB 0.706 30.474 29.762 0.008 0.000 1.685 708 H HN 0.300 8.549 8.280 -0.052 0.000 0.630 709 M N -0.737 118.900 119.600 0.062 0.000 2.843 709 M HA 0.434 4.938 4.480 0.040 0.000 0.273 709 M C -1.173 175.131 176.300 0.007 0.000 1.286 709 M CA -1.151 54.171 55.300 0.037 0.000 0.807 709 M CB 2.101 34.724 32.600 0.039 0.000 1.684 709 M HN -0.547 7.753 8.290 0.016 0.000 0.458 710 S N -3.906 111.793 115.700 -0.001 0.000 2.780 710 S HA 0.061 4.522 4.470 -0.014 0.000 0.248 710 S C -0.067 174.516 174.600 -0.027 0.000 1.036 710 S CA -0.481 57.711 58.200 -0.014 0.000 1.061 710 S CB 0.496 63.689 63.200 -0.012 0.000 1.037 710 S HN -0.052 8.259 8.310 0.001 0.000 0.584 711 E N 3.799 123.981 120.200 -0.030 0.000 2.417 711 E HA -0.086 4.217 4.350 -0.079 0.000 0.261 711 E C 0.971 177.530 176.600 -0.070 0.000 1.000 711 E CA 0.005 56.370 56.400 -0.059 0.000 0.919 711 E CB 0.636 30.310 29.700 -0.043 0.000 0.955 711 E HN -0.423 7.927 8.360 -0.016 0.000 0.455 712 V N 2.753 122.588 119.914 -0.131 0.000 2.515 712 V HA -0.162 3.936 4.120 -0.037 0.000 0.250 712 V C -0.308 175.770 176.094 -0.027 0.000 1.058 712 V CA 1.908 64.144 62.300 -0.106 0.000 1.064 712 V CB -0.270 31.470 31.823 -0.140 0.000 0.675 712 V HN 0.241 8.328 8.190 -0.172 0.000 0.461 713 H N -5.254 113.817 119.070 0.001 0.000 3.005 713 H HA 0.274 4.830 4.556 0.000 0.000 0.311 713 H C -3.002 172.326 175.328 0.001 0.000 1.366 713 H CA -2.566 53.482 56.048 0.000 0.000 1.210 713 H CB -0.739 29.022 29.762 -0.001 0.000 1.894 713 H HN -0.702 7.364 8.280 -0.308 0.030 0.520 714 P HA 0.168 4.766 4.420 0.071 -0.136 0.280 714 P C -0.435 176.976 177.300 0.185 0.000 1.278 714 P CA -0.292 62.884 63.100 0.127 0.000 0.787 714 P CB 0.866 32.613 31.700 0.079 0.000 1.163 715 S N -2.889 112.870 115.700 0.099 0.000 2.687 715 S HA 0.067 4.607 4.470 0.116 0.000 0.247 715 S C 0.342 174.969 174.600 0.046 0.000 1.050 715 S CA 0.071 58.320 58.200 0.082 0.000 1.063 715 S CB 0.979 64.213 63.200 0.056 0.000 1.039 715 S HN 0.126 8.475 8.310 0.066 0.000 0.580 716 R N 1.561 122.082 120.500 0.035 0.000 2.604 716 R HA 0.525 4.874 4.340 0.015 0.000 0.270 716 R C -2.287 174.022 176.300 0.015 0.000 1.052 716 R CA -0.508 55.603 56.100 0.019 0.000 0.902 716 R CB 1.819 32.128 30.300 0.015 0.000 1.233 716 R HN 0.010 8.305 8.270 0.041 0.000 0.455 717 L N -0.617 120.610 121.223 0.007 0.000 2.518 717 L HA 0.734 5.076 4.340 0.003 0.000 0.257 717 L C -1.968 174.901 176.870 -0.001 0.000 0.980 717 L CA -0.859 53.983 54.840 0.003 0.000 0.837 717 L CB 3.197 45.257 42.059 0.001 0.000 1.410 717 L HN 0.291 8.524 8.230 0.005 0.000 0.410 718 Q N 0.694 120.492 119.800 -0.003 0.000 2.511 718 Q HA 0.301 4.638 4.340 -0.005 0.000 0.289 718 Q C -1.430 174.566 176.000 -0.006 0.000 1.021 718 Q CA -0.766 55.035 55.803 -0.005 0.000 0.785 718 Q CB 3.039 31.774 28.738 -0.004 0.000 1.472 718 Q HN 0.673 8.941 8.270 -0.003 0.000 0.411 719 T N -2.443 112.107 114.554 -0.006 0.000 3.113 719 T HA -0.074 4.271 4.350 -0.008 0.000 0.263 719 T C 0.504 175.199 174.700 -0.008 0.000 1.143 719 T CA 1.182 63.277 62.100 -0.007 0.000 1.090 719 T CB 0.145 69.009 68.868 -0.006 0.000 0.922 719 T HN 0.282 8.519 8.240 -0.006 0.000 0.521 720 T N 0.564 115.114 114.554 -0.007 0.000 4.320 720 T HA 0.020 4.366 4.350 -0.007 0.000 0.221 720 T C -0.536 174.157 174.700 -0.011 0.000 0.896 720 T CA -0.023 62.072 62.100 -0.008 0.000 0.928 720 T CB -1.107 67.757 68.868 -0.007 0.000 1.369 720 T HN -0.134 8.030 8.240 -0.007 0.072 0.836 721 D N 0.422 120.814 120.400 -0.013 0.000 2.538 721 D HA 0.021 4.648 4.640 -0.021 0.000 0.241 721 D C -0.126 176.161 176.300 -0.021 0.000 1.297 721 D CA 0.215 54.204 54.000 -0.018 0.000 0.804 721 D CB 0.307 41.096 40.800 -0.019 0.000 1.122 721 D HN -0.066 8.211 8.370 -0.012 0.086 0.519 722 N N 0.345 119.035 118.700 -0.016 0.000 2.143 722 N HA 0.047 4.775 4.740 -0.020 0.000 0.222 722 N C 0.538 176.041 175.510 -0.010 0.000 1.264 722 N CA 0.112 53.153 53.050 -0.015 0.000 0.897 722 N CB 0.934 39.413 38.487 -0.012 0.000 1.092 722 N HN -0.346 8.026 8.380 -0.013 0.000 0.516 723 L N 0.448 121.666 121.223 -0.008 0.000 2.450 723 L HA -0.160 4.180 4.340 -0.001 0.000 0.224 723 L C -0.022 176.848 176.870 0.000 0.000 1.149 723 L CA 0.489 55.328 54.840 -0.003 0.000 0.816 723 L CB -0.135 41.923 42.059 -0.002 0.000 0.932 723 L HN -0.162 8.062 8.230 -0.009 0.000 0.449 724 L N -0.383 120.837 121.223 -0.005 0.000 2.927 724 L HA -0.156 4.185 4.340 0.001 0.000 0.292 724 L C -0.576 176.302 176.870 0.013 0.000 1.088 724 L CA -0.444 54.394 54.840 -0.003 0.000 0.969 724 L CB -0.635 41.408 42.059 -0.026 0.000 1.399 724 L HN -0.544 7.596 8.230 -0.012 0.083 0.458 725 P HA 0.018 4.454 4.420 0.026 0.000 0.245 725 P C -1.355 175.974 177.300 0.049 0.000 1.212 725 P CA 0.523 63.645 63.100 0.035 0.000 0.774 725 P CB 0.324 32.047 31.700 0.039 0.000 0.999 726 M N -0.814 118.823 119.600 0.062 0.000 2.433 726 M HA 0.017 4.539 4.480 0.070 0.000 0.290 726 M C -1.581 174.764 176.300 0.075 0.000 1.173 726 M CA -0.522 54.829 55.300 0.086 0.000 0.905 726 M CB 2.792 35.477 32.600 0.141 0.000 1.692 726 M HN -0.810 7.439 8.290 0.053 0.073 0.462 727 S N 4.527 120.271 115.700 0.073 0.000 2.603 727 S HA 0.350 4.838 4.470 0.029 0.000 0.268 727 S C -0.577 174.076 174.600 0.087 0.000 1.317 727 S CA -1.092 57.141 58.200 0.056 0.000 1.012 727 S CB -0.236 62.992 63.200 0.046 0.000 0.926 727 S HN 0.601 9.330 8.310 0.074 -0.375 0.539 728 P HA -0.292 4.171 4.420 0.072 0.000 0.216 728 P C 1.349 178.730 177.300 0.134 0.000 1.153 728 P CA 2.666 65.813 63.100 0.077 0.000 0.858 728 P CB -0.002 31.715 31.700 0.028 0.000 0.789 729 E N -2.971 117.282 120.200 0.088 0.000 2.072 729 E HA -0.255 4.137 4.350 0.070 0.000 0.191 729 E C 2.688 179.335 176.600 0.079 0.000 0.985 729 E CA 3.273 59.716 56.400 0.073 0.000 0.801 729 E CB -0.913 28.814 29.700 0.046 0.000 0.750 729 E HN 0.634 9.033 8.360 0.065 0.000 0.452 730 E N 0.334 120.589 120.200 0.092 0.000 2.047 730 E HA -0.267 4.112 4.350 0.048 0.000 0.191 730 E C 2.301 178.965 176.600 0.106 0.000 0.987 730 E CA 2.563 59.013 56.400 0.082 0.000 0.799 730 E CB -0.217 29.534 29.700 0.084 0.000 0.752 730 E HN -0.678 7.738 8.360 0.094 0.000 0.449 731 F N 1.197 121.155 119.950 0.012 0.000 2.161 731 F HA -0.346 4.195 4.527 0.022 0.000 0.300 731 F C 1.287 177.085 175.800 -0.003 0.000 1.089 731 F CA 3.326 61.336 58.000 0.016 0.000 1.282 731 F CB 0.386 39.403 39.000 0.029 0.000 1.010 731 F HN 0.415 8.892 8.300 0.295 0.000 0.485 732 D N -1.178 119.310 120.400 0.147 0.000 2.097 732 D HA -0.400 4.254 4.640 0.023 0.000 0.195 732 D C 1.980 178.241 176.300 -0.065 0.000 0.989 732 D CA 3.997 58.020 54.000 0.038 0.000 0.827 732 D CB -0.059 40.790 40.800 0.082 0.000 0.966 732 D HN -0.052 8.458 8.370 0.232 0.000 0.456 733 E N -0.513 119.662 120.200 -0.041 0.000 2.150 733 E HA -0.230 4.087 4.350 -0.056 0.000 0.193 733 E C 2.449 178.984 176.600 -0.107 0.000 0.985 733 E CA 2.359 58.724 56.400 -0.058 0.000 0.814 733 E CB -0.275 29.409 29.700 -0.025 0.000 0.752 733 E HN -0.687 7.674 8.360 0.002 0.000 0.466 734 V N -0.030 119.793 119.914 -0.152 0.000 2.307 734 V HA -0.559 3.474 4.120 -0.144 0.000 0.245 734 V C 1.782 177.691 176.094 -0.307 0.000 1.045 734 V CA 4.371 66.547 62.300 -0.208 0.000 1.024 734 V CB -0.117 31.572 31.823 -0.223 0.000 0.651 734 V HN 0.061 8.087 8.190 -0.133 0.084 0.449 735 S N 0.221 115.662 115.700 -0.432 0.000 2.383 735 S HA -0.361 3.765 4.470 -0.574 0.000 0.229 735 S C 2.013 176.448 174.600 -0.276 0.000 1.030 735 S CA 4.384 62.314 58.200 -0.450 0.000 1.002 735 S CB -0.425 62.512 63.200 -0.439 0.000 0.829 735 S HN 0.138 8.163 8.310 -0.476 0.000 0.467 736 R N -0.153 120.235 120.500 -0.187 0.000 2.081 736 R HA -0.304 3.967 4.340 -0.115 0.000 0.235 736 R C 1.973 178.201 176.300 -0.120 0.000 1.131 736 R CA 2.869 58.894 56.100 -0.125 0.000 0.960 736 R CB -0.010 30.239 30.300 -0.085 0.000 0.856 736 R HN -0.605 7.540 8.270 -0.180 0.016 0.436 737 I N -2.914 117.581 120.570 -0.125 0.000 2.400 737 I HA -0.261 3.860 4.170 -0.081 0.000 0.248 737 I C 1.740 177.786 176.117 -0.119 0.000 1.109 737 I CA 2.091 63.330 61.300 -0.102 0.000 1.425 737 I CB 0.269 38.220 38.000 -0.083 0.000 1.094 737 I HN -0.808 7.320 8.210 -0.137 0.000 0.425 738 V N -2.022 117.788 119.914 -0.174 0.000 2.515 738 V HA -0.251 3.793 4.120 -0.128 0.000 0.250 738 V C 0.961 176.932 176.094 -0.205 0.000 1.058 738 V CA 1.519 63.701 62.300 -0.197 0.000 1.064 738 V CB 0.063 31.706 31.823 -0.300 0.000 0.675 738 V HN 0.261 8.327 8.190 -0.206 0.000 0.461 739 G N -2.197 106.470 108.800 -0.221 0.000 2.296 739 G HA2 -0.459 3.458 3.960 -0.172 0.000 0.282 739 G HA3 -0.459 3.428 3.960 -0.123 0.000 0.282 739 G C -0.153 174.637 174.900 -0.184 0.000 1.014 739 G CA 0.904 45.899 45.100 -0.175 0.000 0.812 739 G HN -0.292 7.837 8.290 -0.235 0.020 0.508 740 S N -2.146 113.367 115.700 -0.311 0.000 3.473 740 S HA -0.433 3.713 4.470 -0.539 0.000 0.339 740 S C 1.694 176.266 174.600 -0.047 0.000 1.148 740 S CA 0.497 58.536 58.200 -0.268 0.000 0.969 740 S CB -0.864 62.234 63.200 -0.170 0.000 0.936 740 S HN -0.003 7.995 8.310 -0.455 0.039 0.530 741 V N -2.771 117.118 119.914 -0.041 0.000 2.255 741 V HA -0.428 3.688 4.120 -0.008 0.000 0.258 741 V C 0.770 176.894 176.094 0.050 0.000 1.069 741 V CA 3.182 65.488 62.300 0.010 0.000 1.082 741 V CB -0.935 30.896 31.823 0.014 0.000 0.707 741 V HN -0.427 7.663 8.190 -0.099 0.041 0.466 742 E N -3.106 117.155 120.200 0.102 0.000 3.085 742 E HA 0.117 4.515 4.350 0.081 0.000 0.179 742 E C -0.386 176.306 176.600 0.154 0.000 0.951 742 E CA -1.657 54.803 56.400 0.099 0.000 1.326 742 E CB 0.256 29.993 29.700 0.061 0.000 1.043 742 E HN -0.357 8.089 8.360 0.142 0.000 0.457 743 F N 2.322 122.270 119.950 -0.004 0.000 2.141 743 F HA -0.419 4.108 4.527 -0.000 0.000 0.300 743 F C 0.608 176.415 175.800 0.011 0.000 1.079 743 F CA 3.493 61.493 58.000 0.002 0.000 1.264 743 F CB 0.340 39.339 39.000 -0.002 0.000 1.011 743 F HN -0.643 7.738 8.300 0.316 0.108 0.487 744 D N -5.003 115.449 120.400 0.088 0.000 2.323 744 D HA -0.108 4.490 4.640 -0.071 0.000 0.239 744 D C -0.067 176.222 176.300 -0.018 0.000 1.129 744 D CA 1.173 55.173 54.000 0.000 0.000 0.865 744 D CB -0.838 39.989 40.800 0.046 0.000 0.913 744 D HN 0.247 8.692 8.370 0.165 0.023 0.517 745 S N -1.595 114.094 115.700 -0.017 0.000 2.787 745 S HA 0.180 4.639 4.470 -0.018 0.000 0.255 745 S C 0.732 175.316 174.600 -0.026 0.000 1.051 745 S CA -0.335 57.856 58.200 -0.014 0.000 1.124 745 S CB 0.776 63.981 63.200 0.009 0.000 1.104 745 S HN -0.229 7.972 8.310 -0.003 0.107 0.623 746 M N 2.178 121.745 119.600 -0.056 0.000 2.202 746 M HA -0.276 4.191 4.480 -0.022 0.000 0.262 746 M C 1.716 177.987 176.300 -0.048 0.000 1.063 746 M CA 2.195 57.462 55.300 -0.055 0.000 1.097 746 M CB -0.856 31.682 32.600 -0.104 0.000 1.382 746 M HN -0.683 7.553 8.290 -0.090 0.000 0.413 747 M N -4.701 114.866 119.600 -0.056 0.000 2.562 747 M HA -0.071 4.386 4.480 -0.038 0.000 0.257 747 M C 1.474 177.758 176.300 -0.026 0.000 1.099 747 M CA 1.292 56.568 55.300 -0.041 0.000 1.099 747 M CB -0.645 31.927 32.600 -0.046 0.000 1.427 747 M HN -0.026 8.198 8.290 -0.072 0.023 0.489 748 N N -1.681 117.006 118.700 -0.021 0.000 2.392 748 N HA 0.048 4.780 4.740 -0.012 0.000 0.177 748 N C -0.012 175.493 175.510 -0.008 0.000 1.066 748 N CA 0.334 53.377 53.050 -0.013 0.000 0.895 748 N CB 1.217 39.699 38.487 -0.010 0.000 0.988 748 N HN -0.296 7.900 8.380 -0.024 0.169 0.457 749 T N 0.087 114.636 114.554 -0.007 0.000 3.549 749 T HA -0.449 3.900 4.350 -0.001 0.000 0.398 749 T C -1.541 173.159 174.700 -0.001 0.000 0.766 749 T CA 1.818 63.916 62.100 -0.003 0.000 2.007 749 T CB -2.177 66.689 68.868 -0.004 0.000 1.727 749 T HN -0.148 8.086 8.240 -0.011 0.000 0.693 750 V N 0.000 119.915 119.914 0.001 0.000 2.409 750 V HA 0.000 4.121 4.120 0.002 0.000 0.244 750 V CA 0.000 62.301 62.300 0.002 0.000 1.235 750 V CB 0.000 31.824 31.823 0.001 0.000 1.184 750 V HN 0.000 8.191 8.190 0.001 0.000 0.556