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 2kv9_1_B DATA FIRST_RESID 709 DATA SEQUENCE SPECLIWKLL ITIHDRKEFA KFEEERARAK WDTANNPLYK EATSTFTNIT DATA SEQUENCE YRGT 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 709 S HA 0.000 4.474 4.470 0.007 0.000 0.327 709 S C 0.000 174.613 174.600 0.022 0.000 1.055 709 S CA 0.000 58.207 58.200 0.012 0.000 1.107 709 S CB 0.000 63.205 63.200 0.009 0.000 0.593 710 P HA -0.152 4.284 4.420 0.027 0.000 0.218 710 P C 0.806 178.130 177.300 0.039 0.000 1.148 710 P CA 1.731 64.847 63.100 0.026 0.000 0.822 710 P CB 0.037 31.748 31.700 0.019 0.000 0.784 711 E N -1.620 118.602 120.200 0.036 0.000 2.110 711 E HA -0.268 4.114 4.350 0.054 0.000 0.193 711 E C 1.908 178.562 176.600 0.091 0.000 0.988 711 E CA 2.667 59.096 56.400 0.049 0.000 0.804 711 E CB -1.304 28.408 29.700 0.020 0.000 0.745 711 E HN 0.498 8.843 8.360 0.024 0.030 0.458 712 C N -0.505 118.843 119.300 0.080 0.000 2.429 712 C HA -0.317 4.244 4.460 0.167 0.000 0.277 712 C C 2.085 177.189 174.990 0.189 0.000 1.262 712 C CA 3.847 62.949 59.018 0.139 0.000 1.733 712 C CB -0.184 27.609 27.740 0.088 0.000 2.010 712 C HN -0.439 7.707 8.230 0.049 0.113 0.483 713 L N 0.907 122.196 121.223 0.109 0.000 2.046 713 L HA -0.323 4.062 4.340 0.074 0.000 0.208 713 L C 1.322 178.234 176.870 0.070 0.000 1.077 713 L CA 3.253 58.139 54.840 0.076 0.000 0.747 713 L CB -0.184 41.900 42.059 0.041 0.000 0.896 713 L HN -0.831 7.368 8.230 0.081 0.079 0.432 714 I N -1.777 118.843 120.570 0.082 0.000 2.226 714 I HA -0.555 3.628 4.170 0.022 0.000 0.245 714 I C 1.524 177.696 176.117 0.092 0.000 1.100 714 I CA 4.073 65.412 61.300 0.065 0.000 1.374 714 I CB -0.290 37.751 38.000 0.068 0.000 1.057 714 I HN -0.490 7.771 8.210 0.085 0.000 0.413 715 W N -0.167 121.118 121.300 -0.026 0.000 2.325 715 W HA -0.523 4.118 4.660 -0.032 0.000 0.299 715 W C 1.232 177.731 176.519 -0.033 0.000 1.215 715 W CA 4.421 61.749 57.345 -0.029 0.000 1.244 715 W CB -0.206 29.239 29.460 -0.024 0.000 1.140 715 W HN -0.246 8.115 8.180 0.302 0.000 0.523 716 K N -2.499 117.826 120.400 -0.125 0.000 2.063 716 K HA -0.431 3.528 4.320 -0.601 0.000 0.208 716 K C 2.305 178.724 176.600 -0.301 0.000 1.048 716 K CA 3.442 59.539 56.287 -0.316 0.000 0.928 716 K CB -0.538 31.897 32.500 -0.109 0.000 0.713 716 K HN -0.657 7.557 8.250 0.109 0.102 0.442 717 L N -1.305 119.807 121.223 -0.185 0.000 2.083 717 L HA -0.266 3.975 4.340 -0.164 0.000 0.209 717 L C 2.207 178.940 176.870 -0.229 0.000 1.083 717 L CA 2.882 57.618 54.840 -0.173 0.000 0.752 717 L CB -1.062 40.928 42.059 -0.115 0.000 0.899 717 L HN -0.718 7.344 8.230 -0.115 0.098 0.433 718 L N -0.948 120.127 121.223 -0.247 0.000 2.046 718 L HA -0.364 3.837 4.340 -0.232 0.000 0.208 718 L C 2.346 179.054 176.870 -0.270 0.000 1.077 718 L CA 3.917 58.611 54.840 -0.243 0.000 0.747 718 L CB -0.638 41.321 42.059 -0.167 0.000 0.896 718 L HN -0.567 7.425 8.230 -0.225 0.103 0.432 719 I N -0.598 119.721 120.570 -0.418 0.000 2.179 719 I HA -0.616 3.391 4.170 -0.271 0.000 0.242 719 I C 2.387 178.390 176.117 -0.189 0.000 1.088 719 I CA 4.395 65.484 61.300 -0.352 0.000 1.357 719 I CB -0.603 37.065 38.000 -0.554 0.000 1.051 719 I HN -0.467 7.308 8.210 -0.570 0.092 0.409 720 T N 2.027 116.455 114.554 -0.209 0.000 2.708 720 T HA -0.327 3.950 4.350 -0.122 0.000 0.266 720 T C 2.182 176.794 174.700 -0.148 0.000 1.037 720 T CA 5.090 67.099 62.100 -0.151 0.000 1.146 720 T CB -0.215 68.565 68.868 -0.147 0.000 0.865 720 T HN -0.585 7.501 8.240 -0.257 0.000 0.435 721 I N 1.301 121.739 120.570 -0.221 0.000 2.226 721 I HA -0.527 3.472 4.170 -0.285 0.000 0.245 721 I C 0.872 176.849 176.117 -0.233 0.000 1.100 721 I CA 4.134 65.228 61.300 -0.344 0.000 1.374 721 I CB -0.227 37.385 38.000 -0.647 0.000 1.057 721 I HN 0.003 8.069 8.210 -0.239 0.000 0.413 722 H N -1.457 117.483 119.070 -0.216 0.000 2.421 722 H HA -0.350 4.236 4.556 0.051 0.000 0.298 722 H C 0.983 176.307 175.328 -0.006 0.000 1.087 722 H CA 3.242 59.259 56.048 -0.053 0.000 1.330 722 H CB 0.690 30.419 29.762 -0.056 0.000 1.388 722 H HN -0.022 8.105 8.280 -0.071 0.111 0.526 723 D N -1.969 118.409 120.400 -0.037 0.000 2.144 723 D HA -0.175 4.432 4.640 -0.056 0.000 0.200 723 D C 0.475 176.735 176.300 -0.068 0.000 0.978 723 D CA 1.318 55.285 54.000 -0.055 0.000 0.833 723 D CB 0.667 41.449 40.800 -0.030 0.000 0.961 723 D HN -0.499 7.754 8.370 -0.009 0.112 0.470 724 R N 0.127 120.598 120.500 -0.047 0.000 2.404 724 R HA -0.090 4.243 4.340 -0.013 0.000 0.315 724 R C 0.929 177.246 176.300 0.028 0.000 1.032 724 R CA 0.354 56.450 56.100 -0.006 0.000 0.992 724 R CB -0.288 30.018 30.300 0.009 0.000 0.959 724 R HN -0.574 7.564 8.270 -0.061 0.096 0.428 725 K N 5.390 125.795 120.400 0.008 0.000 2.211 725 K HA -0.355 3.958 4.320 -0.012 0.000 0.203 725 K C 1.947 178.575 176.600 0.047 0.000 1.050 725 K CA 3.642 59.934 56.287 0.009 0.000 0.945 725 K CB -0.214 32.283 32.500 -0.006 0.000 0.732 725 K HN 0.626 8.875 8.250 -0.003 0.000 0.451 726 E N -1.190 119.050 120.200 0.065 0.000 2.160 726 E HA -0.307 4.080 4.350 0.062 0.000 0.195 726 E C 1.876 178.561 176.600 0.142 0.000 0.991 726 E CA 2.768 59.218 56.400 0.085 0.000 0.810 726 E CB -0.529 29.215 29.700 0.074 0.000 0.742 726 E HN 0.379 8.745 8.360 0.051 0.025 0.466 727 F N 0.436 120.393 119.950 0.011 0.000 2.102 727 F HA -0.356 4.194 4.527 0.038 0.000 0.298 727 F C 0.702 176.555 175.800 0.088 0.000 1.105 727 F CA 3.365 61.385 58.000 0.034 0.000 1.239 727 F CB -0.173 38.822 39.000 -0.008 0.000 0.991 727 F HN -0.627 7.707 8.300 0.256 0.120 0.474 728 A N -1.631 121.182 122.820 -0.011 0.000 1.930 728 A HA -0.324 4.025 4.320 -0.208 -0.153 0.217 728 A C 1.912 179.439 177.584 -0.095 0.000 1.175 728 A CA 2.979 54.955 52.037 -0.102 0.000 0.627 728 A CB -0.771 18.214 19.000 -0.025 0.000 0.815 728 A HN -0.450 7.776 8.150 0.127 0.000 0.443 729 K N -1.155 119.227 120.400 -0.031 0.000 2.097 729 K HA -0.339 4.079 4.320 -0.047 -0.127 0.206 729 K C 2.266 178.842 176.600 -0.040 0.000 1.049 729 K CA 2.989 59.260 56.287 -0.026 0.000 0.933 729 K CB -0.149 32.355 32.500 0.007 0.000 0.717 729 K HN -0.414 7.760 8.250 0.004 0.078 0.442 730 F N 0.934 120.789 119.950 -0.157 0.000 2.186 730 F HA -0.370 4.091 4.527 -0.109 0.000 0.299 730 F C 1.029 176.707 175.800 -0.203 0.000 1.090 730 F CA 3.407 61.310 58.000 -0.161 0.000 1.307 730 F CB 0.226 39.133 39.000 -0.156 0.000 1.019 730 F HN -0.152 8.116 8.300 0.109 0.098 0.489 731 E N -1.268 118.827 120.200 -0.175 0.000 2.058 731 E HA -0.515 3.733 4.350 -0.171 0.000 0.194 731 E C 2.294 178.758 176.600 -0.226 0.000 0.997 731 E CA 3.539 59.806 56.400 -0.221 0.000 0.801 731 E CB -0.338 29.216 29.700 -0.243 0.000 0.746 731 E HN -0.444 7.720 8.360 -0.177 0.090 0.450 732 E N -1.973 118.117 120.200 -0.183 0.000 2.110 732 E HA -0.317 3.966 4.350 -0.111 0.000 0.193 732 E C 2.542 179.027 176.600 -0.192 0.000 0.988 732 E CA 2.736 59.050 56.400 -0.144 0.000 0.804 732 E CB -0.578 29.062 29.700 -0.100 0.000 0.745 732 E HN -0.538 7.724 8.360 -0.163 0.000 0.458 733 E N 0.016 120.047 120.200 -0.281 0.000 2.077 733 E HA -0.305 3.902 4.350 -0.237 0.000 0.193 733 E C 2.228 178.605 176.600 -0.372 0.000 0.989 733 E CA 2.639 58.843 56.400 -0.327 0.000 0.800 733 E CB -0.474 28.988 29.700 -0.397 0.000 0.746 733 E HN -0.555 7.530 8.360 -0.294 0.099 0.452 734 R N -0.717 119.483 120.500 -0.501 0.000 2.081 734 R HA -0.382 3.729 4.340 -0.382 0.000 0.235 734 R C 1.215 177.410 176.300 -0.174 0.000 1.131 734 R CA 2.899 58.773 56.100 -0.375 0.000 0.960 734 R CB -0.134 29.951 30.300 -0.358 0.000 0.856 734 R HN -0.128 7.686 8.270 -0.620 0.084 0.436 735 A N -3.329 119.411 122.820 -0.133 0.000 1.933 735 A HA -0.099 4.212 4.320 -0.015 0.000 0.218 735 A C 2.662 180.252 177.584 0.009 0.000 1.175 735 A CA 2.287 54.299 52.037 -0.041 0.000 0.628 735 A CB -0.047 18.934 19.000 -0.030 0.000 0.814 735 A HN -0.613 7.434 8.150 -0.172 0.000 0.444 736 R N -1.024 119.443 120.500 -0.055 0.000 2.075 736 R HA -0.276 4.091 4.340 0.046 0.000 0.232 736 R C 2.088 178.313 176.300 -0.125 0.000 1.126 736 R CA 2.775 58.834 56.100 -0.069 0.000 0.963 736 R CB 0.120 30.321 30.300 -0.164 0.000 0.858 736 R HN -0.230 7.890 8.270 -0.113 0.082 0.435 737 A N -3.637 119.104 122.820 -0.131 0.000 2.265 737 A HA 0.030 4.240 4.320 -0.184 0.000 0.213 737 A C -0.136 177.461 177.584 0.023 0.000 1.255 737 A CA 0.346 52.315 52.037 -0.113 0.000 0.862 737 A CB -0.910 18.005 19.000 -0.142 0.000 0.852 737 A HN -0.115 7.866 8.150 -0.152 0.078 0.484 738 K N -1.476 119.003 120.400 0.132 0.000 2.504 738 K HA -0.045 4.323 4.320 0.080 0.000 0.199 738 K C 0.044 176.799 176.600 0.257 0.000 1.028 738 K CA 0.142 56.520 56.287 0.153 0.000 1.164 738 K CB -0.437 32.129 32.500 0.109 0.000 0.877 738 K HN -0.653 7.451 8.250 0.143 0.232 0.508 739 W N -2.255 119.015 121.300 -0.050 0.000 2.436 739 W HA -0.092 4.548 4.660 -0.033 0.000 0.284 739 W C 0.416 176.912 176.519 -0.038 0.000 1.225 739 W CA 0.541 57.862 57.345 -0.040 0.000 1.271 739 W CB -0.354 29.081 29.460 -0.040 0.000 1.114 739 W HN -0.447 7.868 8.180 0.431 0.123 0.559 740 D N -1.645 118.860 120.400 0.175 0.000 2.354 740 D HA 0.176 4.861 4.640 0.074 0.000 0.247 740 D C 0.577 176.895 176.300 0.029 0.000 1.138 740 D CA -0.039 54.003 54.000 0.070 0.000 0.958 740 D CB 0.976 41.785 40.800 0.015 0.000 1.144 740 D HN -0.690 7.766 8.370 0.177 0.020 0.458 741 T N -2.697 111.863 114.554 0.009 0.000 3.043 741 T HA -0.160 4.209 4.350 0.032 0.000 0.263 741 T C 1.593 176.293 174.700 -0.000 0.000 1.094 741 T CA 2.575 64.688 62.100 0.022 0.000 1.127 741 T CB 0.204 69.095 68.868 0.038 0.000 0.905 741 T HN -0.061 8.183 8.240 0.007 0.000 0.490 742 A N 2.383 125.127 122.820 -0.127 0.000 2.019 742 A HA -0.211 3.732 4.320 -0.629 0.000 0.219 742 A C 1.211 178.562 177.584 -0.389 0.000 1.164 742 A CA 2.511 54.267 52.037 -0.470 0.000 0.644 742 A CB -0.546 18.136 19.000 -0.529 0.000 0.805 742 A HN 0.011 8.069 8.150 -0.101 0.031 0.449 743 N N -5.723 112.893 118.700 -0.141 0.000 2.336 743 N HA 0.020 4.727 4.740 -0.056 0.000 0.189 743 N C -1.229 174.301 175.510 0.033 0.000 1.113 743 N CA -0.457 52.565 53.050 -0.047 0.000 0.858 743 N CB 0.498 38.966 38.487 -0.032 0.000 0.970 743 N HN 0.046 8.341 8.380 -0.100 0.026 0.471 744 N N 1.227 119.960 118.700 0.056 0.000 2.530 744 N HA 0.270 5.045 4.740 0.059 0.000 0.277 744 N C -0.849 174.732 175.510 0.118 0.000 1.168 744 N CA -2.057 51.039 53.050 0.076 0.000 0.979 744 N CB -0.171 38.354 38.487 0.063 0.000 1.141 744 N HN -0.698 7.491 8.380 0.037 0.213 0.459 745 P HA -0.268 4.210 4.420 0.095 0.000 0.217 745 P C 1.184 178.538 177.300 0.090 0.000 1.148 745 P CA 2.615 65.767 63.100 0.086 0.000 0.834 745 P CB 0.215 31.950 31.700 0.057 0.000 0.783 746 L N -4.196 117.080 121.223 0.088 0.000 2.079 746 L HA -0.261 4.271 4.340 0.049 -0.162 0.210 746 L C 1.818 178.743 176.870 0.093 0.000 1.081 746 L CA 2.630 57.515 54.840 0.075 0.000 0.752 746 L CB -0.420 41.681 42.059 0.070 0.000 0.896 746 L HN -0.204 8.047 8.230 0.081 0.028 0.433 747 Y N -1.003 119.310 120.300 0.021 0.000 2.145 747 Y HA -0.565 3.995 4.550 0.017 0.000 0.286 747 Y C 1.785 177.701 175.900 0.026 0.000 1.145 747 Y CA 3.758 61.870 58.100 0.020 0.000 1.148 747 Y CB -0.149 38.322 38.460 0.019 0.000 0.981 747 Y HN 0.161 8.462 8.280 0.250 0.129 0.507 748 K N -1.167 119.268 120.400 0.058 0.000 2.057 748 K HA -0.386 3.882 4.320 -0.088 0.000 0.207 748 K C 2.417 178.980 176.600 -0.061 0.000 1.049 748 K CA 3.400 59.677 56.287 -0.017 0.000 0.931 748 K CB -0.240 32.308 32.500 0.080 0.000 0.714 748 K HN -0.647 7.649 8.250 0.200 0.075 0.440 749 E N -0.530 119.657 120.200 -0.022 0.000 2.085 749 E HA -0.315 4.034 4.350 -0.002 0.000 0.194 749 E C 2.424 179.001 176.600 -0.039 0.000 0.994 749 E CA 2.954 59.345 56.400 -0.014 0.000 0.801 749 E CB -0.143 29.561 29.700 0.007 0.000 0.743 749 E HN -0.074 8.293 8.360 0.012 0.000 0.453 750 A N -1.163 121.606 122.820 -0.084 0.000 1.930 750 A HA -0.218 4.083 4.320 -0.031 0.000 0.217 750 A C 1.784 179.309 177.584 -0.097 0.000 1.175 750 A CA 3.086 55.069 52.037 -0.089 0.000 0.627 750 A CB -0.617 18.304 19.000 -0.130 0.000 0.815 750 A HN -0.253 7.830 8.150 -0.098 0.009 0.443 751 T N 0.800 115.232 114.554 -0.204 0.000 2.746 751 T HA -0.509 3.767 4.350 -0.124 0.000 0.267 751 T C 2.198 176.905 174.700 0.012 0.000 1.039 751 T CA 4.960 66.977 62.100 -0.139 0.000 1.142 751 T CB -0.134 68.600 68.868 -0.224 0.000 0.866 751 T HN -0.391 7.582 8.240 -0.301 0.087 0.444 752 S N 0.791 116.490 115.700 -0.003 0.000 2.382 752 S HA -0.321 4.173 4.470 0.040 0.000 0.228 752 S C 2.160 176.788 174.600 0.046 0.000 1.027 752 S CA 2.987 61.204 58.200 0.029 0.000 0.991 752 S CB -0.206 63.004 63.200 0.017 0.000 0.823 752 S HN -0.101 8.186 8.310 -0.038 0.000 0.469 753 T N 5.079 119.660 114.554 0.045 0.000 2.708 753 T HA -0.350 4.016 4.350 0.026 0.000 0.266 753 T C 1.489 176.231 174.700 0.071 0.000 1.037 753 T CA 4.435 66.564 62.100 0.048 0.000 1.146 753 T CB -0.172 68.724 68.868 0.046 0.000 0.865 753 T HN -0.675 7.473 8.240 0.027 0.109 0.435 754 F N 2.516 122.451 119.950 -0.025 0.000 2.126 754 F HA -0.393 4.131 4.527 -0.005 0.000 0.299 754 F C 0.899 176.707 175.800 0.013 0.000 1.096 754 F CA 3.842 61.836 58.000 -0.011 0.000 1.255 754 F CB -0.131 38.853 39.000 -0.027 0.000 0.997 754 F HN -0.379 8.057 8.300 0.227 0.000 0.479 755 T N 0.047 114.662 114.554 0.102 0.000 2.759 755 T HA -0.507 3.880 4.350 0.061 0.000 0.269 755 T C 1.488 176.184 174.700 -0.007 0.000 1.042 755 T CA 4.747 66.876 62.100 0.048 0.000 1.140 755 T CB -0.908 68.008 68.868 0.081 0.000 0.864 755 T HN -0.136 8.210 8.240 0.188 0.007 0.455 756 N N 0.649 119.338 118.700 -0.020 0.000 2.106 756 N HA -0.252 4.505 4.740 0.028 0.000 0.188 756 N C 1.736 177.186 175.510 -0.101 0.000 1.029 756 N CA 3.029 56.064 53.050 -0.025 0.000 0.848 756 N CB 0.207 38.681 38.487 -0.021 0.000 1.007 756 N HN -0.879 7.394 8.380 -0.004 0.104 0.423 757 I N -0.851 119.607 120.570 -0.187 0.000 2.202 757 I HA -0.427 3.644 4.170 -0.165 0.000 0.242 757 I C 2.310 178.241 176.117 -0.311 0.000 1.091 757 I CA 3.541 64.696 61.300 -0.241 0.000 1.368 757 I CB 0.021 37.858 38.000 -0.271 0.000 1.058 757 I HN -0.459 7.642 8.210 -0.181 0.000 0.410 758 T N -0.555 113.679 114.554 -0.534 0.000 3.025 758 T HA -0.302 3.823 4.350 -0.375 0.000 0.270 758 T C -0.737 173.925 174.700 -0.063 0.000 1.126 758 T CA 2.614 64.457 62.100 -0.429 0.000 1.105 758 T CB 0.426 68.895 68.868 -0.664 0.000 0.884 758 T HN 0.238 7.921 8.240 -0.743 0.111 0.522 759 Y N -0.957 119.229 120.300 -0.190 0.000 2.532 759 Y HA 0.087 4.584 4.550 -0.087 0.000 0.318 759 Y C -2.018 173.831 175.900 -0.085 0.000 1.138 759 Y CA -1.034 57.003 58.100 -0.104 0.000 1.306 759 Y CB 0.426 38.844 38.460 -0.071 0.000 1.106 759 Y HN -0.963 7.049 8.280 -0.088 0.215 0.588 760 R N 5.006 125.297 120.500 -0.348 0.000 0.725 760 R HA 0.172 4.453 4.340 -0.191 -0.056 0.054 760 R C 1.175 177.224 176.300 -0.419 0.000 0.611 760 R CA 0.322 56.249 56.100 -0.289 0.000 2.152 760 R CB 0.576 30.762 30.300 -0.189 0.000 0.594 760 R HN -0.549 7.544 8.270 -0.295 0.000 0.790 761 G N -0.461 108.171 108.800 -0.279 0.000 2.408 761 G HA2 -0.115 3.719 3.960 -0.210 0.000 0.217 761 G HA3 -0.115 3.747 3.960 -0.164 0.000 0.217 761 G C -0.460 174.255 174.900 -0.309 0.000 1.150 761 G CA 0.381 45.338 45.100 -0.239 0.000 0.776 761 G HN 0.187 8.352 8.290 -0.209 0.000 0.542 762 T N 0.000 114.363 114.554 -0.319 0.000 3.816 762 T HA 0.000 4.228 4.350 -0.203 0.000 0.228 762 T CA 0.000 61.941 62.100 -0.264 0.000 1.349 762 T CB 0.000 68.610 68.868 -0.430 0.000 0.612 762 T HN 0.000 8.070 8.240 -0.283 0.000 0.658