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 1k73_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 1.436 121.833 120.400 -0.005 0.000 2.389 2 K HA 0.274 4.594 4.320 -0.000 0.000 0.261 2 K C 0.115 176.712 176.600 -0.005 0.000 1.014 2 K CA -0.642 55.642 56.287 -0.006 0.000 0.920 2 K CB 1.928 34.425 32.500 -0.004 0.000 1.149 2 K HN 0.800 nan 8.250 nan 0.000 0.444 3 K N 0.445 120.842 120.400 -0.006 0.000 2.144 3 K HA 0.319 4.639 4.320 -0.000 0.000 0.270 3 K C 0.195 176.793 176.600 -0.004 0.000 1.005 3 K CA -0.427 55.857 56.287 -0.004 0.000 0.932 3 K CB 0.974 33.471 32.500 -0.006 0.000 1.021 3 K HN 0.452 nan 8.250 nan 0.000 0.462 4 S N 1.196 116.895 115.700 -0.002 0.000 2.713 4 S HA 0.128 4.598 4.470 -0.000 0.000 0.277 4 S C 0.996 175.595 174.600 -0.002 0.000 1.168 4 S CA -0.742 57.458 58.200 -0.002 0.000 0.994 4 S CB 1.487 64.686 63.200 -0.000 0.000 1.054 4 S HN 0.843 nan 8.310 nan 0.000 0.555 5 K N 0.144 120.543 120.400 -0.001 0.000 2.057 5 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 5 K C 2.209 178.809 176.600 0.000 0.000 1.049 5 K CA 1.262 57.548 56.287 -0.001 0.000 0.931 5 K CB -0.860 31.640 32.500 -0.001 0.000 0.714 5 K HN 0.722 nan 8.250 nan 0.000 0.440 6 A N 0.450 123.271 122.820 0.001 0.000 1.877 6 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 6 A C 2.209 179.795 177.584 0.003 0.000 1.186 6 A CA 2.168 54.207 52.037 0.002 0.000 0.620 6 A CB -1.078 17.924 19.000 0.003 0.000 0.822 6 A HN 0.401 nan 8.150 nan 0.000 0.443 7 T N -0.464 114.092 114.554 0.002 0.000 2.720 7 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 7 T C 1.995 176.696 174.700 0.002 0.000 1.037 7 T CA 1.855 63.957 62.100 0.003 0.000 1.144 7 T CB -0.197 68.672 68.868 0.002 0.000 0.864 7 T HN 0.613 nan 8.240 nan 0.000 0.444 8 K N 0.883 121.283 120.400 -0.000 0.000 2.097 8 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 8 K C 2.207 178.807 176.600 0.000 0.000 1.049 8 K CA 1.292 57.578 56.287 -0.002 0.000 0.933 8 K CB 0.006 32.504 32.500 -0.004 0.000 0.717 8 K HN 0.228 nan 8.250 nan 0.000 0.442 9 K N 0.073 120.474 120.400 0.002 0.000 2.026 9 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 9 K C 2.292 178.896 176.600 0.006 0.000 1.048 9 K CA 1.485 57.775 56.287 0.004 0.000 0.929 9 K CB -0.091 32.411 32.500 0.004 0.000 0.713 9 K HN 0.125 nan 8.250 nan 0.000 0.439 10 R N 0.784 121.288 120.500 0.007 0.000 2.081 10 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 10 R C 2.367 178.673 176.300 0.010 0.000 1.131 10 R CA 1.230 57.336 56.100 0.009 0.000 0.960 10 R CB -0.386 29.919 30.300 0.009 0.000 0.856 10 R HN 0.169 nan 8.270 nan 0.000 0.436 11 L N -0.017 121.210 121.223 0.008 0.000 2.083 11 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 11 L C 2.670 179.545 176.870 0.008 0.000 1.083 11 L CA 1.086 55.931 54.840 0.008 0.000 0.752 11 L CB -0.628 41.433 42.059 0.003 0.000 0.899 11 L HN 0.267 nan 8.230 nan 0.000 0.433 12 A N 0.304 123.128 122.820 0.006 0.000 1.877 12 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 12 A C 2.418 180.009 177.584 0.012 0.000 1.186 12 A CA 2.043 54.084 52.037 0.007 0.000 0.620 12 A CB -0.452 18.551 19.000 0.005 0.000 0.822 12 A HN 0.324 nan 8.150 nan 0.000 0.443 13 K N -0.367 120.040 120.400 0.013 0.000 2.026 13 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 13 K C 1.906 178.518 176.600 0.020 0.000 1.048 13 K CA 1.416 57.713 56.287 0.016 0.000 0.929 13 K CB -0.326 32.183 32.500 0.016 0.000 0.713 13 K HN 0.471 nan 8.250 nan 0.000 0.439 14 L N 0.832 122.067 121.223 0.020 0.000 2.079 14 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 14 L C 2.238 179.126 176.870 0.029 0.000 1.081 14 L CA 1.602 56.457 54.840 0.025 0.000 0.752 14 L CB -0.473 41.602 42.059 0.026 0.000 0.896 14 L HN 0.356 nan 8.230 nan 0.000 0.433 15 D N -0.109 120.307 120.400 0.025 0.000 2.144 15 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 15 D C 1.937 178.254 176.300 0.029 0.000 0.978 15 D CA 1.365 55.381 54.000 0.028 0.000 0.833 15 D CB -0.052 40.758 40.800 0.018 0.000 0.961 15 D HN 0.228 nan 8.370 nan 0.000 0.470 16 N N -0.643 118.072 118.700 0.025 0.000 2.142 16 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 16 N C 1.636 177.163 175.510 0.028 0.000 1.023 16 N CA 0.602 53.668 53.050 0.026 0.000 0.852 16 N CB 0.017 38.519 38.487 0.024 0.000 0.998 16 N HN 0.293 nan 8.380 nan 0.000 0.424 17 Q N 0.087 119.903 119.800 0.028 0.000 2.437 17 Q HA -0.041 4.299 4.340 -0.000 0.000 0.210 17 Q C 0.770 176.786 176.000 0.027 0.000 0.972 17 Q CA 0.575 56.394 55.803 0.027 0.000 0.903 17 Q CB -0.202 28.552 28.738 0.027 0.000 0.967 17 Q HN 0.440 nan 8.270 nan 0.000 0.486 18 N N 0.889 119.609 118.700 0.033 0.000 2.370 18 N HA -0.021 4.719 4.740 -0.000 0.000 0.198 18 N C -0.140 175.391 175.510 0.035 0.000 1.156 18 N CA -0.352 52.721 53.050 0.039 0.000 0.839 18 N CB 0.446 38.965 38.487 0.053 0.000 0.989 18 N HN 0.120 nan 8.380 nan 0.000 0.468 19 S N -0.413 115.303 115.700 0.027 0.000 2.681 19 S HA 0.299 4.769 4.470 -0.000 0.000 0.270 19 S C 0.127 174.732 174.600 0.009 0.000 1.209 19 S CA -0.820 57.395 58.200 0.025 0.000 0.988 19 S CB 2.063 65.281 63.200 0.031 0.000 1.006 19 S HN 0.214 nan 8.310 nan 0.000 0.558 20 R N -0.021 120.482 120.500 0.005 0.000 2.532 20 R HA 0.519 4.859 4.340 -0.000 0.000 0.272 20 R C -1.000 175.282 176.300 -0.031 0.000 1.032 20 R CA -0.753 55.336 56.100 -0.017 0.000 1.089 20 R CB 0.730 31.021 30.300 -0.014 0.000 1.098 20 R HN 0.610 nan 8.270 nan 0.000 0.526 21 V N 5.675 125.549 119.914 -0.067 0.000 2.450 21 V HA 0.092 4.212 4.120 -0.000 0.000 0.281 21 V C -1.663 174.364 176.094 -0.112 0.000 1.019 21 V CA -0.982 61.254 62.300 -0.107 0.000 1.062 21 V CB 0.294 32.033 31.823 -0.139 0.000 0.979 21 V HN 0.831 nan 8.190 nan 0.000 0.477 22 P HA 0.022 nan 4.420 nan 0.000 0.266 22 P C 0.719 177.925 177.300 -0.156 0.000 1.193 22 P CA 0.217 63.279 63.100 -0.062 0.000 0.770 22 P CB 0.874 32.633 31.700 0.099 0.000 0.836 23 A N 5.038 127.864 122.820 0.010 0.000 1.892 23 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 23 A C 2.048 179.640 177.584 0.012 0.000 1.188 23 A CA 1.838 53.883 52.037 0.014 0.000 0.631 23 A CB -1.776 17.269 19.000 0.074 0.000 0.822 23 A HN 0.854 nan 8.150 nan 0.000 0.447 24 W N 0.223 121.523 121.300 -0.000 0.000 2.331 24 W HA -0.131 4.529 4.660 -0.000 0.000 0.291 24 W C 1.266 177.786 176.519 0.001 0.000 1.214 24 W CA 1.506 58.851 57.345 0.001 0.000 1.228 24 W CB -1.366 28.095 29.460 0.001 0.000 1.135 24 W HN 0.139 nan 8.180 nan 0.000 0.537 25 V N 2.134 121.478 119.914 -0.950 0.000 2.759 25 V HA -0.305 3.815 4.120 -0.000 0.000 0.256 25 V C 2.726 178.605 176.094 -0.360 0.000 1.080 25 V CA 1.827 63.595 62.300 -0.887 0.000 1.101 25 V CB -0.674 30.579 31.823 -0.951 0.000 0.698 25 V HN 0.077 nan 8.190 nan 0.000 0.477 26 M N -0.666 118.794 119.600 -0.232 0.000 2.123 26 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 26 M C 2.191 178.452 176.300 -0.064 0.000 1.069 26 M CA 1.790 57.017 55.300 -0.121 0.000 1.133 26 M CB -0.987 31.565 32.600 -0.081 0.000 1.356 26 M HN 0.281 nan 8.290 nan 0.000 0.415 27 L N -0.240 120.969 121.223 -0.025 0.000 2.056 27 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 27 L C 2.536 179.422 176.870 0.026 0.000 1.078 27 L CA 1.129 55.981 54.840 0.020 0.000 0.749 27 L CB -0.702 41.397 42.059 0.066 0.000 0.901 27 L HN 0.317 nan 8.230 nan 0.000 0.433 28 K N 0.102 120.520 120.400 0.031 0.000 2.283 28 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 28 K C 1.620 178.218 176.600 -0.002 0.000 1.048 28 K CA 1.600 57.916 56.287 0.049 0.000 0.948 28 K CB 0.116 32.678 32.500 0.104 0.000 0.742 28 K HN 0.401 nan 8.250 nan 0.000 0.458 29 T N -2.731 111.797 114.554 -0.043 0.000 3.044 29 T HA 0.098 4.448 4.350 -0.000 0.000 0.260 29 T C -0.090 174.594 174.700 -0.027 0.000 1.019 29 T CA -0.139 61.936 62.100 -0.042 0.000 0.921 29 T CB 0.153 68.977 68.868 -0.074 0.000 1.053 29 T HN 0.146 nan 8.240 nan 0.000 0.533 30 D N 1.994 122.383 120.400 -0.019 0.000 2.811 30 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 30 D C 0.181 176.470 176.300 -0.018 0.000 1.157 30 D CA 1.656 55.650 54.000 -0.011 0.000 0.716 30 D CB -1.329 39.469 40.800 -0.004 0.000 1.077 30 D HN 0.854 nan 8.370 nan 0.000 0.428 36 N N 2.315 120.801 118.700 -0.356 0.000 2.546 36 N HA 0.138 4.878 4.740 -0.000 0.000 0.238 36 N C -0.095 175.249 175.510 -0.276 0.000 0.984 36 N CA -0.152 52.741 53.050 -0.262 0.000 0.935 36 N CB 0.639 39.055 38.487 -0.118 0.000 1.122 36 N HN 0.608 nan 8.380 nan 0.000 0.510 37 H N 1.443 120.506 119.070 -0.011 0.000 2.563 37 H HA 0.114 4.670 4.556 -0.000 0.000 0.272 37 H C 0.460 175.787 175.328 -0.002 0.000 1.005 37 H CA 0.831 56.874 56.048 -0.008 0.000 1.171 37 H CB 0.607 30.363 29.762 -0.010 0.000 1.351 37 H HN 0.384 nan 8.280 nan 0.000 0.602 38 K N 1.005 121.444 120.400 0.064 0.000 2.498 38 K HA 0.157 4.477 4.320 -0.000 0.000 0.207 38 K C -0.095 176.525 176.600 0.033 0.000 1.033 38 K CA -0.217 56.100 56.287 0.050 0.000 1.138 38 K CB 0.663 33.190 32.500 0.046 0.000 0.860 38 K HN 0.192 nan 8.250 nan 0.000 0.490 39 R N 1.891 122.403 120.500 0.020 0.000 2.489 39 R HA 0.090 4.430 4.340 -0.000 0.000 0.287 39 R C 0.132 176.457 176.300 0.042 0.000 1.053 39 R CA 0.365 56.479 56.100 0.024 0.000 1.036 39 R CB 0.420 30.723 30.300 0.005 0.000 0.966 39 R HN 0.056 nan 8.270 nan 0.000 0.432 40 R N 2.502 123.039 120.500 0.061 0.000 2.483 40 R HA 0.133 4.473 4.340 -0.000 0.000 0.303 40 R C -1.320 175.049 176.300 0.114 0.000 0.987 40 R CA -0.785 55.359 56.100 0.073 0.000 0.881 40 R CB 0.858 31.193 30.300 0.058 0.000 1.177 40 R HN 0.613 nan 8.270 nan 0.000 0.451 41 H N 4.442 123.502 119.070 -0.016 0.000 2.525 41 H HA 0.091 4.647 4.556 -0.000 0.000 0.339 41 H C 0.989 176.292 175.328 -0.041 0.000 1.109 41 H CA -0.232 55.780 56.048 -0.060 0.000 1.352 41 H CB 0.656 30.301 29.762 -0.195 0.000 1.461 41 H HN 0.728 nan 8.280 nan 0.000 0.533 42 W N 4.456 125.456 121.300 -0.500 0.000 2.363 42 W HA -0.118 4.542 4.660 -0.000 0.000 0.296 42 W C 1.263 177.641 176.519 -0.236 0.000 1.212 42 W CA 0.823 57.975 57.345 -0.322 0.000 1.260 42 W CB -0.379 28.892 29.460 -0.316 0.000 1.131 42 W HN 0.563 nan 8.180 nan 0.000 0.530 43 R N 0.310 120.122 120.500 -1.146 0.000 2.057 43 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 43 R C 2.683 178.830 176.300 -0.256 0.000 1.136 43 R CA 0.666 56.298 56.100 -0.779 0.000 0.968 43 R CB -0.189 29.322 30.300 -1.316 0.000 0.863 43 R HN -0.204 nan 8.270 nan 0.000 0.433 44 R N 0.623 121.062 120.500 -0.101 0.000 2.115 44 R HA 0.083 4.423 4.340 -0.000 0.000 0.226 44 R C 0.256 176.540 176.300 -0.027 0.000 1.100 44 R CA 0.665 56.737 56.100 -0.048 0.000 0.980 44 R CB -0.419 29.858 30.300 -0.039 0.000 0.875 44 R HN 0.295 nan 8.270 nan 0.000 0.445 45 N N 0.508 119.200 118.700 -0.014 0.000 2.518 45 N HA 0.108 4.848 4.740 -0.000 0.000 0.284 45 N C -0.973 174.545 175.510 0.014 0.000 1.230 45 N CA -0.360 52.694 53.050 0.007 0.000 0.941 45 N CB 1.432 39.935 38.487 0.026 0.000 1.219 45 N HN -0.036 nan 8.380 nan 0.000 0.560 46 D N 0.127 120.540 120.400 0.021 0.000 2.896 46 D HA 0.201 4.841 4.640 -0.000 0.000 0.241 46 D C -0.471 175.846 176.300 0.029 0.000 1.188 46 D CA -0.252 53.765 54.000 0.028 0.000 0.879 46 D CB 1.960 42.772 40.800 0.021 0.000 1.553 46 D HN 0.532 nan 8.370 nan 0.000 0.515 47 T N 0.956 115.529 114.554 0.033 0.000 2.810 47 T HA 0.354 4.704 4.350 -0.000 0.000 0.277 47 T C 0.329 175.043 174.700 0.023 0.000 0.973 47 T CA -0.499 61.619 62.100 0.029 0.000 0.949 47 T CB 1.328 70.215 68.868 0.031 0.000 1.075 47 T HN 0.192 nan 8.240 nan 0.000 0.537 48 D N 0.012 120.423 120.400 0.019 0.000 2.506 48 D HA 0.563 5.203 4.640 -0.000 0.000 0.272 48 D C 0.171 176.480 176.300 0.014 0.000 1.214 48 D CA -0.011 53.998 54.000 0.016 0.000 1.067 48 D CB 0.349 41.157 40.800 0.014 0.000 1.117 48 D HN 0.877 nan 8.370 nan 0.000 0.578 49 E N 0.000 120.207 120.200 0.012 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.706 29.700 0.010 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440