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 2kik_1_B DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKGE LQGIKQYREA LEYTHNPVLA KILEDEEKHI EWLETILG 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 1 D HA 0.000 4.620 4.640 -0.034 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.831 40.800 0.052 0.000 0.688 2 Y N 1.194 121.498 120.300 0.007 0.000 2.193 2 Y HA -0.283 4.272 4.550 0.008 0.000 0.285 2 Y C 0.988 176.895 175.900 0.012 0.000 1.166 2 Y CA 2.221 60.326 58.100 0.008 0.000 1.181 2 Y CB -1.054 37.410 38.460 0.007 0.000 0.976 2 Y HN -0.257 8.241 8.280 0.363 0.000 0.520 3 L N -0.265 120.533 121.223 -0.708 0.000 2.017 3 L HA -0.392 3.727 4.340 -0.369 0.000 0.208 3 L C 2.386 179.146 176.870 -0.184 0.000 1.073 3 L CA 3.168 57.721 54.840 -0.479 0.000 0.745 3 L CB -0.838 40.895 42.059 -0.544 0.000 0.894 3 L HN -0.210 7.353 8.230 -1.076 0.021 0.432 4 R N -0.858 119.556 120.500 -0.143 0.000 2.091 4 R HA -0.451 3.855 4.340 -0.057 0.000 0.238 4 R C 2.098 178.382 176.300 -0.027 0.000 1.136 4 R CA 3.453 59.515 56.100 -0.064 0.000 0.959 4 R CB -0.580 29.691 30.300 -0.049 0.000 0.856 4 R HN -0.411 7.748 8.270 -0.184 0.000 0.437 5 E N -1.393 118.801 120.200 -0.010 0.000 2.106 5 E HA -0.249 4.111 4.350 0.017 0.000 0.192 5 E C 1.449 178.068 176.600 0.031 0.000 0.984 5 E CA 2.225 58.638 56.400 0.022 0.000 0.806 5 E CB -0.482 29.248 29.700 0.049 0.000 0.750 5 E HN -0.637 7.711 8.360 -0.020 0.000 0.458 6 L N -1.827 119.416 121.223 0.033 0.000 1.994 6 L HA -0.256 4.120 4.340 0.061 0.000 0.208 6 L C 1.890 178.782 176.870 0.036 0.000 1.071 6 L CA 2.859 57.727 54.840 0.047 0.000 0.745 6 L CB 0.065 42.158 42.059 0.056 0.000 0.892 6 L HN -0.304 7.863 8.230 0.019 0.075 0.431 7 L N -3.823 117.409 121.223 0.015 0.000 2.012 7 L HA -0.300 4.062 4.340 0.036 0.000 0.210 7 L C 1.257 178.139 176.870 0.021 0.000 1.073 7 L CA 2.290 57.141 54.840 0.019 0.000 0.748 7 L CB 0.147 42.205 42.059 -0.002 0.000 0.891 7 L HN -0.268 7.957 8.230 -0.008 0.000 0.431 8 K N -0.731 119.676 120.400 0.012 0.000 2.206 8 K HA -0.109 4.215 4.320 0.006 0.000 0.268 8 K C -0.232 176.374 176.600 0.010 0.000 1.111 8 K CA 0.260 56.552 56.287 0.008 0.000 0.955 8 K CB -0.593 31.908 32.500 0.001 0.000 1.406 8 K HN -0.764 7.490 8.250 0.007 0.000 0.427 9 G N 5.467 114.274 108.800 0.011 0.000 2.902 9 G HA2 -0.091 3.971 3.960 -0.005 0.000 0.215 9 G HA3 -0.091 3.874 3.960 0.009 0.000 0.215 9 G C 0.551 175.459 174.900 0.013 0.000 0.976 9 G CA 0.210 45.314 45.100 0.006 0.000 0.794 9 G HN -0.117 8.181 8.290 0.012 0.000 0.557 10 E N 1.722 121.943 120.200 0.035 0.000 2.118 10 E HA -0.293 4.103 4.350 0.076 0.000 0.195 10 E C 1.603 178.220 176.600 0.028 0.000 0.992 10 E CA 2.945 59.379 56.400 0.057 0.000 0.804 10 E CB -0.002 29.748 29.700 0.084 0.000 0.741 10 E HN -0.554 7.828 8.360 0.036 0.000 0.458 11 L N -5.348 115.879 121.223 0.007 0.000 2.275 11 L HA -0.131 4.203 4.340 -0.010 0.000 0.215 11 L C 1.795 178.644 176.870 -0.036 0.000 1.119 11 L CA 3.118 57.951 54.840 -0.012 0.000 0.790 11 L CB -0.898 41.155 42.059 -0.009 0.000 0.919 11 L HN -0.097 8.139 8.230 0.010 0.000 0.443 12 Q N -0.919 118.856 119.800 -0.042 0.000 2.488 12 Q HA -0.206 4.091 4.340 -0.071 0.000 0.211 12 Q C 1.140 177.057 176.000 -0.138 0.000 0.967 12 Q CA 1.960 57.720 55.803 -0.071 0.000 0.926 12 Q CB -0.426 28.281 28.738 -0.050 0.000 0.992 12 Q HN -0.444 7.619 8.270 -0.025 0.192 0.506 13 G N -1.447 107.264 108.800 -0.149 0.000 2.662 13 G HA2 0.028 3.633 3.960 -0.592 0.000 0.207 13 G HA3 0.028 3.857 3.960 -0.219 0.000 0.207 13 G C 0.475 175.205 174.900 -0.282 0.000 1.154 13 G CA 0.644 45.533 45.100 -0.351 0.000 0.837 13 G HN -0.374 7.693 8.290 -0.070 0.182 0.580 14 I N 2.174 122.743 120.570 -0.002 0.000 2.118 14 I HA -0.685 3.637 4.170 0.253 0.000 0.241 14 I C 1.780 177.921 176.117 0.040 0.000 1.070 14 I CA 4.539 65.895 61.300 0.093 0.000 1.327 14 I CB -0.036 37.984 38.000 0.033 0.000 1.034 14 I HN 0.247 8.355 8.210 0.010 0.108 0.405 15 K N -2.195 118.191 120.400 -0.024 0.000 2.148 15 K HA -0.321 3.997 4.320 -0.004 0.000 0.204 15 K C 2.775 179.350 176.600 -0.042 0.000 1.050 15 K CA 3.237 59.509 56.287 -0.025 0.000 0.942 15 K CB -0.384 32.097 32.500 -0.031 0.000 0.724 15 K HN -0.733 7.494 8.250 -0.040 0.000 0.446 16 Q N -0.535 119.193 119.800 -0.120 0.000 2.079 16 Q HA -0.245 4.043 4.340 -0.088 0.000 0.200 16 Q C 2.847 178.786 176.000 -0.101 0.000 0.974 16 Q CA 3.128 58.837 55.803 -0.157 0.000 0.840 16 Q CB -0.145 28.425 28.738 -0.280 0.000 0.898 16 Q HN -0.639 7.449 8.270 -0.164 0.084 0.430 17 Y N -0.727 119.563 120.300 -0.017 0.000 2.224 17 Y HA -0.357 4.184 4.550 -0.014 0.000 0.289 17 Y C 2.483 178.367 175.900 -0.026 0.000 1.146 17 Y CA 2.868 60.955 58.100 -0.022 0.000 1.182 17 Y CB -0.644 37.795 38.460 -0.035 0.000 0.983 17 Y HN 0.353 8.472 8.280 -0.269 0.000 0.524 18 R N -2.711 117.864 120.500 0.126 0.000 2.120 18 R HA -0.317 4.049 4.340 0.043 0.000 0.234 18 R C 1.366 177.684 176.300 0.031 0.000 1.123 18 R CA 3.166 59.298 56.100 0.052 0.000 0.975 18 R CB -0.249 30.067 30.300 0.027 0.000 0.866 18 R HN -0.692 7.648 8.270 0.116 0.000 0.446 19 E N -1.679 118.546 120.200 0.042 0.000 2.122 19 E HA -0.120 4.252 4.350 0.037 0.000 0.190 19 E C 1.626 178.288 176.600 0.103 0.000 0.977 19 E CA 2.392 58.825 56.400 0.056 0.000 0.820 19 E CB 0.220 29.953 29.700 0.055 0.000 0.770 19 E HN -0.606 7.761 8.360 0.040 0.017 0.462 20 A N 0.708 123.595 122.820 0.112 0.000 1.972 20 A HA -0.202 4.244 4.320 0.209 0.000 0.219 20 A C 1.642 179.297 177.584 0.119 0.000 1.169 20 A CA 2.895 55.022 52.037 0.150 0.000 0.635 20 A CB -0.771 18.314 19.000 0.142 0.000 0.810 20 A HN -0.154 7.972 8.150 0.093 0.079 0.446 21 L N -1.431 119.806 121.223 0.022 0.000 2.265 21 L HA -0.199 4.096 4.340 -0.076 0.000 0.215 21 L C 2.198 178.875 176.870 -0.321 0.000 1.117 21 L CA 2.310 57.081 54.840 -0.114 0.000 0.782 21 L CB -0.008 41.974 42.059 -0.129 0.000 0.914 21 L HN -0.460 7.792 8.230 0.037 0.000 0.441 22 E N -1.513 118.563 120.200 -0.207 0.000 2.204 22 E HA -0.332 3.750 4.350 -0.447 0.000 0.195 22 E C 2.181 178.658 176.600 -0.206 0.000 0.990 22 E CA 2.971 59.206 56.400 -0.276 0.000 0.821 22 E CB -0.107 29.479 29.700 -0.190 0.000 0.750 22 E HN -0.271 7.903 8.360 -0.061 0.149 0.477 23 Y N -2.543 117.777 120.300 0.033 0.000 2.301 23 Y HA -0.101 4.535 4.550 0.143 0.000 0.295 23 Y C 2.301 178.286 175.900 0.143 0.000 1.126 23 Y CA 2.849 61.011 58.100 0.103 0.000 1.154 23 Y CB 0.618 39.110 38.460 0.053 0.000 1.075 23 Y HN -0.466 7.810 8.280 0.195 0.121 0.534 24 T N -2.804 111.882 114.554 0.219 0.000 2.896 24 T HA -0.179 4.273 4.350 0.170 0.000 0.263 24 T C 0.615 175.426 174.700 0.184 0.000 1.050 24 T CA 1.996 64.192 62.100 0.161 0.000 1.140 24 T CB 1.275 70.202 68.868 0.099 0.000 0.877 24 T HN 0.101 8.450 8.240 0.182 0.000 0.457 25 H N 0.139 119.231 119.070 0.036 0.000 2.604 25 H HA -0.361 4.264 4.556 0.007 -0.065 0.321 25 H C -1.566 173.768 175.328 0.011 0.000 1.132 25 H CA 1.131 57.187 56.048 0.013 0.000 1.129 25 H CB -2.811 26.951 29.762 0.000 0.000 1.526 25 H HN -0.068 8.033 8.280 -0.104 0.116 0.415 26 N N -0.872 117.853 118.700 0.042 0.000 2.272 26 N HA 0.327 5.091 4.740 0.040 0.000 0.305 26 N C -1.061 174.446 175.510 -0.005 0.000 1.103 26 N CA -2.406 50.661 53.050 0.027 0.000 0.791 26 N CB 1.779 40.282 38.487 0.026 0.000 1.356 26 N HN -0.725 7.656 8.380 0.002 0.000 0.486 27 P HA -0.027 4.377 4.420 -0.026 0.000 0.233 27 P C 0.232 177.508 177.300 -0.040 0.000 1.167 27 P CA 1.325 64.412 63.100 -0.021 0.000 0.770 27 P CB 0.283 31.976 31.700 -0.012 0.000 0.837 28 V N -0.558 119.332 119.914 -0.041 0.000 2.490 28 V HA -0.263 3.821 4.120 -0.060 0.000 0.250 28 V C 1.009 177.034 176.094 -0.114 0.000 1.061 28 V CA 2.676 64.938 62.300 -0.063 0.000 1.064 28 V CB -0.169 31.626 31.823 -0.047 0.000 0.670 28 V HN -0.030 8.093 8.190 -0.025 0.051 0.461 29 L N -1.291 119.861 121.223 -0.118 0.000 2.201 29 L HA -0.235 3.923 4.340 -0.303 0.000 0.212 29 L C 1.104 177.875 176.870 -0.165 0.000 1.105 29 L CA 3.063 57.795 54.840 -0.181 0.000 0.775 29 L CB -0.952 41.043 42.059 -0.107 0.000 0.913 29 L HN -0.746 7.438 8.230 -0.077 0.000 0.440 30 A N -3.476 119.279 122.820 -0.109 0.000 2.250 30 A HA -0.120 4.139 4.320 -0.101 0.000 0.208 30 A C 0.160 177.685 177.584 -0.099 0.000 1.254 30 A CA 1.923 53.904 52.037 -0.094 0.000 0.858 30 A CB -1.260 17.702 19.000 -0.063 0.000 0.820 30 A HN -0.480 7.495 8.150 -0.087 0.123 0.484 31 K N -3.972 116.353 120.400 -0.125 0.000 2.485 31 K HA 0.203 4.459 4.320 -0.106 0.000 0.200 31 K C 1.606 178.099 176.600 -0.178 0.000 1.352 31 K CA 0.294 56.509 56.287 -0.120 0.000 0.953 31 K CB 1.739 34.192 32.500 -0.078 0.000 1.387 31 K HN -0.262 7.680 8.250 -0.149 0.219 0.512 32 I N 1.007 121.426 120.570 -0.251 0.000 2.072 32 I HA -0.390 3.616 4.170 -0.273 0.000 0.235 32 I C 1.631 177.497 176.117 -0.417 0.000 1.058 32 I CA 4.847 65.918 61.300 -0.381 0.000 1.320 32 I CB 0.009 37.638 38.000 -0.619 0.000 1.047 32 I HN 0.338 8.405 8.210 -0.238 0.000 0.397 33 L N -2.048 118.912 121.223 -0.438 0.000 2.201 33 L HA -0.291 3.952 4.340 -0.162 0.000 0.212 33 L C 1.440 178.189 176.870 -0.201 0.000 1.105 33 L CA 3.603 58.305 54.840 -0.229 0.000 0.775 33 L CB -0.881 41.136 42.059 -0.069 0.000 0.913 33 L HN -0.215 7.733 8.230 -0.470 0.000 0.440 34 E N -0.530 119.545 120.200 -0.207 0.000 2.118 34 E HA -0.411 3.837 4.350 -0.170 0.000 0.195 34 E C 1.617 178.043 176.600 -0.290 0.000 0.992 34 E CA 3.188 59.470 56.400 -0.198 0.000 0.804 34 E CB -0.293 29.319 29.700 -0.148 0.000 0.741 34 E HN -0.610 7.599 8.360 -0.211 0.024 0.458 35 D N -1.782 118.399 120.400 -0.366 0.000 2.162 35 D HA -0.088 4.209 4.640 -0.571 0.000 0.205 35 D C 2.259 177.957 176.300 -1.003 0.000 0.964 35 D CA 2.614 56.255 54.000 -0.598 0.000 0.847 35 D CB 0.092 40.633 40.800 -0.432 0.000 0.988 35 D HN -0.559 7.528 8.370 -0.314 0.095 0.480 36 E N -0.399 119.349 120.200 -0.752 0.000 2.209 36 E HA -0.302 3.685 4.350 -0.606 0.000 0.196 36 E C 2.407 178.837 176.600 -0.284 0.000 0.993 36 E CA 2.226 58.340 56.400 -0.478 0.000 0.819 36 E CB -0.863 28.773 29.700 -0.107 0.000 0.745 36 E HN -0.129 7.922 8.360 -0.515 0.000 0.477 37 E N -1.247 118.780 120.200 -0.288 0.000 2.150 37 E HA -0.270 3.996 4.350 -0.141 0.000 0.193 37 E C 1.857 178.287 176.600 -0.284 0.000 0.985 37 E CA 2.448 58.718 56.400 -0.217 0.000 0.814 37 E CB -0.046 29.541 29.700 -0.187 0.000 0.752 37 E HN -0.574 7.543 8.360 -0.332 0.043 0.466 38 K N -1.686 118.417 120.400 -0.494 0.000 2.098 38 K HA -0.106 3.848 4.320 -0.609 0.000 0.203 38 K C 1.932 178.208 176.600 -0.540 0.000 1.051 38 K CA 2.474 58.281 56.287 -0.799 0.000 0.957 38 K CB 0.256 31.788 32.500 -1.614 0.000 0.738 38 K HN -0.471 7.295 8.250 -0.562 0.147 0.447 39 H N 0.536 119.373 119.070 -0.388 0.000 2.357 39 H HA -0.365 4.328 4.556 0.229 0.000 0.296 39 H C 2.554 177.930 175.328 0.081 0.000 1.108 39 H CA 3.005 59.048 56.048 -0.009 0.000 1.273 39 H CB 0.137 29.911 29.762 0.020 0.000 1.367 39 H HN -0.021 8.042 8.280 -0.362 0.000 0.498 40 I N -1.547 119.106 120.570 0.139 0.000 2.113 40 I HA -0.566 3.669 4.170 0.108 0.000 0.238 40 I C 1.884 178.064 176.117 0.104 0.000 1.070 40 I CA 4.777 66.135 61.300 0.097 0.000 1.332 40 I CB -0.348 37.679 38.000 0.045 0.000 1.044 40 I HN -0.719 7.541 8.210 0.082 0.000 0.402 41 E N -0.366 119.880 120.200 0.076 0.000 2.204 41 E HA -0.298 4.106 4.350 0.089 0.000 0.194 41 E C 2.644 179.389 176.600 0.241 0.000 0.989 41 E CA 2.950 59.414 56.400 0.107 0.000 0.824 41 E CB -0.540 29.193 29.700 0.056 0.000 0.756 41 E HN -0.293 8.078 8.360 0.017 0.000 0.477 42 W N -0.203 121.127 121.300 0.050 0.000 2.315 42 W HA -0.316 4.365 4.660 0.034 0.000 0.323 42 W C 2.508 179.040 176.519 0.023 0.000 1.233 42 W CA 3.117 60.487 57.345 0.042 0.000 1.267 42 W CB -0.443 29.057 29.460 0.068 0.000 1.160 42 W HN 0.563 8.813 8.180 0.293 0.106 0.474 43 L N -5.001 116.368 121.223 0.242 0.000 2.240 43 L HA -0.128 4.268 4.340 0.094 0.000 0.211 43 L C 2.041 178.955 176.870 0.075 0.000 1.106 43 L CA 2.927 57.839 54.840 0.120 0.000 0.793 43 L CB -0.317 41.799 42.059 0.095 0.000 0.927 43 L HN -0.539 7.857 8.230 0.275 0.000 0.446 44 E N -0.492 119.757 120.200 0.081 0.000 2.106 44 E HA -0.239 4.122 4.350 0.018 0.000 0.192 44 E C 2.641 179.269 176.600 0.048 0.000 0.984 44 E CA 2.738 59.166 56.400 0.046 0.000 0.806 44 E CB -0.076 29.651 29.700 0.044 0.000 0.750 44 E HN 0.004 8.432 8.360 0.112 0.000 0.458 45 T N 1.433 116.033 114.554 0.076 0.000 2.833 45 T HA -0.261 4.120 4.350 0.052 0.000 0.269 45 T C 2.133 176.855 174.700 0.036 0.000 1.054 45 T CA 4.305 66.442 62.100 0.063 0.000 1.135 45 T CB -0.349 68.574 68.868 0.093 0.000 0.869 45 T HN 0.129 8.335 8.240 0.114 0.102 0.466 46 I N 0.120 120.708 120.570 0.031 0.000 2.286 46 I HA -0.249 3.925 4.170 0.008 0.000 0.248 46 I C 1.531 177.655 176.117 0.012 0.000 1.115 46 I CA 1.937 63.246 61.300 0.015 0.000 1.392 46 I CB -1.507 36.501 38.000 0.013 0.000 1.065 46 I HN -0.345 7.871 8.210 0.044 0.021 0.418 47 L N -2.580 118.649 121.223 0.009 0.000 2.362 47 L HA 0.066 4.410 4.340 0.005 0.000 0.219 47 L C 1.009 177.881 176.870 0.004 0.000 1.134 47 L CA 0.523 55.364 54.840 0.002 0.000 0.807 47 L CB -0.466 41.584 42.059 -0.014 0.000 0.927 47 L HN -0.550 7.686 8.230 0.011 0.000 0.447 48 G N 0.000 108.805 108.800 0.008 0.000 5.446 48 G HA2 0.000 nan 3.960 nan 0.000 0.244 48 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 48 G CA 0.000 45.105 45.100 0.008 0.000 0.502 48 G HN 0.000 8.248 8.290 0.011 0.049 0.925