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 3kni_1_6 DATA FIRST_RESID 3 DATA SEQUENCE SEVRIKLLLE CTECKRRNYA TEKNKRNTPN KLELRKYCPW CRKHTVHREV DATA SEQUENCE K 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 4 E N 0.473 120.671 120.200 -0.003 0.000 3.243 4 E HA 0.454 4.804 4.350 -0.000 0.000 0.178 4 E C 1.500 178.099 176.600 -0.002 0.000 1.421 4 E CA 1.272 57.670 56.400 -0.003 0.000 0.787 4 E CB -2.979 26.720 29.700 -0.002 0.000 1.099 4 E HN 2.355 nan 8.360 nan 0.000 0.396 5 V N 0.715 120.628 119.914 -0.002 0.000 2.408 5 V HA -0.313 3.807 4.120 -0.000 0.000 0.231 5 V C 2.928 179.022 176.094 -0.001 0.000 1.017 5 V CA 5.663 67.962 62.300 -0.002 0.000 1.102 5 V CB -1.771 30.052 31.823 -0.001 0.000 0.904 5 V HN 2.521 nan 8.190 nan 0.000 0.489 6 R N -0.714 119.785 120.500 -0.001 0.000 2.140 6 R HA 0.100 4.440 4.340 -0.000 0.000 0.250 6 R C 2.555 178.855 176.300 -0.001 0.000 1.150 6 R CA 4.311 60.410 56.100 -0.001 0.000 0.966 6 R CB -1.931 28.369 30.300 -0.001 0.000 0.869 6 R HN 2.229 nan 8.270 nan 0.000 0.445 7 I N -0.230 120.339 120.570 -0.002 0.000 5.431 7 I HA 0.618 4.788 4.170 -0.000 0.000 0.200 7 I C 2.005 178.120 176.117 -0.002 0.000 0.934 7 I CA 0.991 62.290 61.300 -0.002 0.000 1.515 7 I CB -1.466 36.533 38.000 -0.002 0.000 1.349 7 I HN 0.797 nan 8.210 nan 0.000 0.438 8 K N 0.548 120.946 120.400 -0.003 0.000 2.244 8 K HA 0.717 5.037 4.320 -0.000 0.000 0.242 8 K C -0.105 176.493 176.600 -0.004 0.000 1.082 8 K CA 0.766 57.051 56.287 -0.004 0.000 0.841 8 K CB -0.476 32.021 32.500 -0.005 0.000 1.129 8 K HN 2.325 nan 8.250 nan 0.000 0.516 9 L N -3.007 118.213 121.223 -0.004 0.000 3.077 9 L HA 0.352 4.692 4.340 -0.000 0.000 0.254 9 L C -1.611 175.257 176.870 -0.004 0.000 0.959 9 L CA -1.248 53.590 54.840 -0.003 0.000 1.030 9 L CB 0.694 42.752 42.059 -0.002 0.000 1.679 9 L HN 0.441 nan 8.230 nan 0.000 0.468 10 L N 4.089 125.310 121.223 -0.004 0.000 2.455 10 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 10 L C 0.063 176.932 176.870 -0.001 0.000 1.174 10 L CA 0.343 55.181 54.840 -0.004 0.000 0.869 10 L CB 0.504 42.561 42.059 -0.004 0.000 1.130 10 L HN 0.512 nan 8.230 nan 0.000 0.474 11 L N 3.674 124.896 121.223 -0.001 0.000 2.424 11 L HA 0.564 4.904 4.340 -0.000 0.000 0.258 11 L C -0.199 176.680 176.870 0.014 0.000 0.995 11 L CA -0.434 54.409 54.840 0.006 0.000 0.821 11 L CB 2.281 44.342 42.059 0.002 0.000 1.383 11 L HN 0.783 nan 8.230 nan 0.000 0.410 12 E N 1.813 122.034 120.200 0.034 0.000 2.299 12 E HA 0.597 4.947 4.350 -0.000 0.000 0.260 12 E C -1.298 175.346 176.600 0.073 0.000 0.944 12 E CA -0.506 55.935 56.400 0.070 0.000 0.815 12 E CB 2.122 31.889 29.700 0.111 0.000 1.252 12 E HN 0.508 nan 8.360 nan 0.000 0.418 13 C N 0.177 119.536 119.300 0.098 0.000 2.609 13 C HA 0.665 5.125 4.460 -0.000 0.000 0.313 13 C C -0.120 174.885 174.990 0.024 0.000 1.175 13 C CA -0.573 58.489 59.018 0.074 0.000 1.434 13 C CB 1.597 29.376 27.740 0.065 0.000 2.005 13 C HN 0.791 nan 8.230 nan 0.000 0.471 14 T N 0.436 114.953 114.554 -0.061 0.000 2.829 14 T HA 0.278 4.628 4.350 -0.000 0.000 0.280 14 T C 0.280 174.682 174.700 -0.496 0.000 0.999 14 T CA -0.189 61.752 62.100 -0.265 0.000 0.983 14 T CB 1.070 69.855 68.868 -0.138 0.000 0.968 14 T HN 0.847 nan 8.240 nan 0.000 0.446 15 E N 3.410 123.161 120.200 -0.749 0.000 2.902 15 E HA 0.007 4.357 4.350 -0.000 0.000 0.231 15 E C 0.599 177.069 176.600 -0.217 0.000 1.422 15 E CA -0.375 55.611 56.400 -0.690 0.000 1.418 15 E CB -1.404 28.056 29.700 -0.400 0.000 1.323 15 E HN 0.880 nan 8.360 nan 0.000 0.428 16 C N 1.423 120.641 119.300 -0.137 0.000 0.619 16 C HA -0.164 4.296 4.460 -0.000 0.000 0.546 16 C C 0.667 175.641 174.990 -0.027 0.000 1.180 16 C CA 0.224 59.216 59.018 -0.043 0.000 2.044 16 C CB -0.851 26.895 27.740 0.011 0.000 3.568 16 C HN 0.732 nan 8.230 nan 0.000 0.540 17 K N 1.634 122.014 120.400 -0.033 0.000 3.038 17 K HA -0.101 4.219 4.320 -0.000 0.000 0.227 17 K C 0.485 177.065 176.600 -0.034 0.000 1.363 17 K CA 1.302 57.576 56.287 -0.021 0.000 0.748 17 K CB -1.120 31.375 32.500 -0.008 0.000 2.177 17 K HN 1.089 nan 8.250 nan 0.000 0.557 18 R N -1.659 118.806 120.500 -0.059 0.000 4.217 18 R HA 0.312 4.652 4.340 -0.000 0.000 0.251 18 R C 0.869 177.103 176.300 -0.109 0.000 0.929 18 R CA -0.592 55.467 56.100 -0.069 0.000 0.710 18 R CB 0.010 30.267 30.300 -0.072 0.000 1.905 18 R HN -0.062 nan 8.270 nan 0.000 0.380 19 R N 1.862 122.268 120.500 -0.156 0.000 2.039 19 R HA 0.140 4.480 4.340 -0.000 0.000 0.218 19 R C 0.503 176.255 176.300 -0.914 0.000 1.220 19 R CA 0.708 56.641 56.100 -0.279 0.000 0.993 19 R CB -1.621 28.636 30.300 -0.073 0.000 0.881 19 R HN 0.693 nan 8.270 nan 0.000 0.450 20 N N -0.169 118.023 118.700 -0.847 0.000 1.800 20 N HA -0.260 4.480 4.740 -0.000 0.000 0.342 20 N C -1.287 173.461 175.510 -1.269 0.000 1.162 20 N CA 1.119 53.623 53.050 -0.909 0.000 0.836 20 N CB 0.087 38.413 38.487 -0.268 0.000 0.996 20 N HN 0.281 nan 8.380 nan 0.000 0.510 21 Y N -1.150 119.236 120.300 0.142 0.000 2.534 21 Y HA 0.572 5.122 4.550 0.000 0.000 0.345 21 Y C 0.425 176.427 175.900 0.170 0.000 1.031 21 Y CA -0.597 57.573 58.100 0.118 0.000 1.022 21 Y CB 1.866 40.370 38.460 0.073 0.000 1.292 21 Y HN 0.532 nan 8.280 nan 0.000 0.459 22 A N 0.245 123.166 122.820 0.168 0.000 2.026 22 A HA 0.331 4.651 4.320 -0.000 0.000 0.198 22 A C 0.672 178.236 177.584 -0.033 0.000 1.390 22 A CA 0.674 52.673 52.037 -0.064 0.000 0.915 22 A CB -0.448 18.315 19.000 -0.396 0.000 0.974 22 A HN 1.449 nan 8.150 nan 0.000 0.477 23 T N -0.318 114.248 114.554 0.019 0.000 2.923 23 T HA -0.110 4.240 4.350 -0.000 0.000 0.463 23 T C -0.392 174.290 174.700 -0.031 0.000 0.780 23 T CA 1.033 63.139 62.100 0.009 0.000 2.436 23 T CB -1.886 66.996 68.868 0.023 0.000 1.675 23 T HN 0.553 nan 8.240 nan 0.000 0.598 24 E N 1.478 121.658 120.200 -0.035 0.000 2.754 24 E HA 0.726 5.076 4.350 -0.000 0.000 0.224 24 E C 0.074 176.659 176.600 -0.025 0.000 0.851 24 E CA -0.994 55.380 56.400 -0.044 0.000 1.047 24 E CB 1.329 30.990 29.700 -0.064 0.000 1.584 24 E HN 0.743 nan 8.360 nan 0.000 0.429 25 K N 1.337 121.722 120.400 -0.025 0.000 2.635 25 K HA 0.235 4.555 4.320 -0.000 0.000 0.266 25 K C -1.185 175.406 176.600 -0.015 0.000 1.033 25 K CA -0.376 55.902 56.287 -0.017 0.000 0.919 25 K CB 0.608 33.099 32.500 -0.015 0.000 1.289 25 K HN 0.331 nan 8.250 nan 0.000 0.463 26 N N 2.523 121.217 118.700 -0.010 0.000 2.538 26 N HA 0.403 5.143 4.740 -0.000 0.000 0.292 26 N C -0.930 174.576 175.510 -0.006 0.000 1.262 26 N CA -0.707 52.338 53.050 -0.008 0.000 0.976 26 N CB 0.759 39.243 38.487 -0.005 0.000 1.161 26 N HN 0.434 nan 8.380 nan 0.000 0.598 27 K N 1.466 121.863 120.400 -0.005 0.000 2.752 27 K HA 0.278 4.598 4.320 -0.000 0.000 0.199 27 K C 0.681 177.280 176.600 -0.002 0.000 1.069 27 K CA -0.259 56.026 56.287 -0.004 0.000 1.033 27 K CB 1.239 33.737 32.500 -0.004 0.000 1.229 27 K HN 0.488 nan 8.250 nan 0.000 0.572 28 R N 0.933 121.433 120.500 -0.001 0.000 2.227 28 R HA -0.341 3.999 4.340 -0.000 0.000 0.259 28 R C 1.774 178.074 176.300 -0.000 0.000 1.139 28 R CA 2.521 58.621 56.100 -0.000 0.000 0.969 28 R CB -0.552 29.748 30.300 0.000 0.000 0.903 28 R HN 0.645 nan 8.270 nan 0.000 0.452 29 N N 1.212 119.912 118.700 -0.001 0.000 2.006 29 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 29 N C 0.678 176.188 175.510 -0.001 0.000 1.090 29 N CA 1.937 54.986 53.050 -0.001 0.000 0.883 29 N CB -1.566 36.921 38.487 -0.001 0.000 1.063 29 N HN 0.274 nan 8.380 nan 0.000 0.430 30 T N -1.174 113.380 114.554 -0.001 0.000 2.788 30 T HA 0.110 4.460 4.350 -0.000 0.000 0.333 30 T C -2.452 172.247 174.700 -0.001 0.000 1.090 30 T CA -0.989 61.111 62.100 -0.001 0.000 1.094 30 T CB -0.772 68.094 68.868 -0.002 0.000 0.999 30 T HN 0.204 nan 8.240 nan 0.000 0.549 31 P HA -0.062 nan 4.420 nan 0.000 0.251 31 P C -0.284 177.015 177.300 -0.001 0.000 1.116 31 P CA 0.907 64.007 63.100 -0.001 0.000 0.776 31 P CB -0.088 31.611 31.700 -0.001 0.000 0.701 32 N N 2.879 121.579 118.700 0.000 0.000 3.628 32 N HA 0.414 5.154 4.740 -0.000 0.000 0.321 32 N C -1.021 174.491 175.510 0.003 0.000 1.482 32 N CA -0.335 52.715 53.050 0.001 0.000 0.637 32 N CB 0.833 39.321 38.487 0.001 0.000 3.164 32 N HN 0.007 nan 8.380 nan 0.000 0.551 33 K N -0.611 119.791 120.400 0.004 0.000 1.651 33 K HA -0.165 4.155 4.320 -0.000 0.000 0.834 33 K C -0.794 175.810 176.600 0.008 0.000 2.110 33 K CA 0.283 56.573 56.287 0.006 0.000 1.429 33 K CB -1.379 31.124 32.500 0.005 0.000 2.697 33 K HN 0.587 nan 8.250 nan 0.000 0.201 34 L N 1.680 122.908 121.223 0.010 0.000 3.522 34 L HA -0.192 4.148 4.340 -0.000 0.000 0.315 34 L C 1.103 177.981 176.870 0.014 0.000 0.983 34 L CA 0.483 55.331 54.840 0.013 0.000 1.105 34 L CB -0.742 41.325 42.059 0.014 0.000 1.663 34 L HN 0.393 nan 8.230 nan 0.000 0.395 35 E N 4.713 124.922 120.200 0.014 0.000 2.414 35 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 35 E C -0.696 175.918 176.600 0.024 0.000 1.000 35 E CA -0.063 56.345 56.400 0.014 0.000 0.914 35 E CB 0.637 30.343 29.700 0.011 0.000 0.948 35 E HN 0.354 nan 8.360 nan 0.000 0.444 36 L N 1.975 123.212 121.223 0.023 0.000 2.680 36 L HA 0.630 4.970 4.340 -0.000 0.000 0.260 36 L C -1.036 175.853 176.870 0.031 0.000 0.975 36 L CA -0.821 54.041 54.840 0.037 0.000 0.920 36 L CB 1.524 43.604 42.059 0.034 0.000 1.234 36 L HN 0.223 nan 8.230 nan 0.000 0.429 37 R N 1.702 122.224 120.500 0.037 0.000 2.574 37 R HA 0.506 4.846 4.340 -0.000 0.000 0.288 37 R C -0.740 175.567 176.300 0.011 0.000 1.004 37 R CA -0.769 55.340 56.100 0.015 0.000 0.895 37 R CB 2.177 32.467 30.300 -0.016 0.000 1.191 37 R HN 0.691 nan 8.270 nan 0.000 0.444 38 K N 2.175 122.585 120.400 0.017 0.000 2.469 38 K HA 0.131 4.451 4.320 -0.000 0.000 0.274 38 K C -1.064 175.535 176.600 -0.003 0.000 0.983 38 K CA 0.366 56.661 56.287 0.015 0.000 0.974 38 K CB 0.400 32.937 32.500 0.061 0.000 0.913 38 K HN 0.618 nan 8.250 nan 0.000 0.493 39 Y N 1.645 121.743 120.300 -0.337 0.000 2.810 39 Y HA 0.194 4.744 4.550 -0.000 0.000 0.355 39 Y C -1.707 173.874 175.900 -0.530 0.000 1.211 39 Y CA -1.259 56.556 58.100 -0.475 0.000 1.112 39 Y CB 0.567 38.738 38.460 -0.481 0.000 1.383 39 Y HN 0.770 nan 8.280 nan 0.000 0.458 40 C N 5.560 124.115 119.300 -1.241 0.000 2.388 40 C HA 0.836 5.296 4.460 -0.000 0.000 0.362 40 C C -2.648 172.027 174.990 -0.525 0.000 1.266 40 C CA -1.701 56.829 59.018 -0.814 0.000 2.028 40 C CB 0.426 27.671 27.740 -0.825 0.000 2.440 40 C HN 0.519 nan 8.230 nan 0.000 0.547 41 P HA 0.250 nan 4.420 nan 0.000 0.304 41 P C -0.038 177.359 177.300 0.161 0.000 1.365 41 P CA -0.526 62.623 63.100 0.081 0.000 0.935 41 P CB 0.768 32.552 31.700 0.141 0.000 1.091 42 W N 2.481 123.753 121.300 -0.046 0.000 2.381 42 W HA -0.074 4.586 4.660 -0.000 0.000 0.301 42 W C 0.040 176.549 176.519 -0.016 0.000 1.205 42 W CA 0.173 57.501 57.345 -0.027 0.000 1.285 42 W CB 0.220 29.677 29.460 -0.004 0.000 1.133 42 W HN 0.140 nan 8.180 nan 0.000 0.521 43 C N 3.886 123.321 119.300 0.225 0.000 2.485 43 C HA 0.272 4.732 4.460 -0.000 0.000 0.408 43 C C -0.298 174.741 174.990 0.082 0.000 1.034 43 C CA -0.308 58.746 59.018 0.060 0.000 1.267 43 C CB -2.343 25.401 27.740 0.007 0.000 1.703 43 C HN 0.167 nan 8.230 nan 0.000 0.530 44 R N 1.799 122.364 120.500 0.109 0.000 1.282 44 R HA -0.109 4.231 4.340 -0.000 0.000 0.415 44 R C -0.518 175.856 176.300 0.123 0.000 1.333 44 R CA 0.377 56.538 56.100 0.101 0.000 1.160 44 R CB -0.209 30.122 30.300 0.052 0.000 3.395 44 R HN 0.666 nan 8.270 nan 0.000 0.494 45 K N 4.790 125.267 120.400 0.128 0.000 2.513 45 K HA -0.104 4.216 4.320 -0.000 0.000 0.275 45 K C 0.936 177.613 176.600 0.127 0.000 1.025 45 K CA 0.652 57.016 56.287 0.129 0.000 1.125 45 K CB -0.183 32.381 32.500 0.107 0.000 0.843 45 K HN 0.748 nan 8.250 nan 0.000 0.486 46 H N 1.157 120.217 119.070 -0.017 0.000 3.142 46 H HA -0.177 4.379 4.556 -0.000 0.000 0.292 46 H C -0.513 174.817 175.328 0.004 0.000 0.927 46 H CA 1.265 57.298 56.048 -0.025 0.000 1.334 46 H CB -0.256 29.432 29.762 -0.124 0.000 1.179 46 H HN 0.661 nan 8.280 nan 0.000 0.586 47 T N 1.345 116.043 114.554 0.241 0.000 2.573 47 T HA 0.469 4.819 4.350 -0.000 0.000 0.259 47 T C 1.809 176.603 174.700 0.158 0.000 0.886 47 T CA -0.155 62.052 62.100 0.178 0.000 1.110 47 T CB 0.351 69.339 68.868 0.200 0.000 1.421 47 T HN 0.455 nan 8.240 nan 0.000 0.523 48 V N -0.731 119.318 119.914 0.226 0.000 2.265 48 V HA 0.216 4.336 4.120 -0.000 0.000 0.224 48 V C 0.234 176.520 176.094 0.320 0.000 1.023 48 V CA 0.717 63.143 62.300 0.210 0.000 1.011 48 V CB -1.817 30.108 31.823 0.170 0.000 0.651 48 V HN 1.062 nan 8.190 nan 0.000 0.466 49 H N -1.353 117.760 119.070 0.071 0.000 5.797 49 H HA 0.190 4.746 4.556 -0.000 0.000 0.797 49 H C -0.152 175.196 175.328 0.033 0.000 1.891 49 H CA -0.110 55.974 56.048 0.060 0.000 1.521 49 H CB -0.507 29.314 29.762 0.099 0.000 4.318 49 H HN 0.575 nan 8.280 nan 0.000 0.645 50 R N 1.166 121.739 120.500 0.122 0.000 3.228 50 R HA 0.501 4.841 4.340 -0.000 0.000 0.229 50 R C 1.006 177.337 176.300 0.052 0.000 1.583 50 R CA -0.798 55.343 56.100 0.069 0.000 1.035 50 R CB 1.192 31.518 30.300 0.043 0.000 1.696 50 R HN 0.701 nan 8.270 nan 0.000 0.523 51 E N 0.061 120.283 120.200 0.037 0.000 3.277 51 E HA 0.283 4.633 4.350 -0.000 0.000 0.426 51 E C -0.754 175.868 176.600 0.036 0.000 0.326 51 E CA -0.254 56.165 56.400 0.031 0.000 2.454 51 E CB 0.470 30.183 29.700 0.022 0.000 2.219 51 E HN 0.130 nan 8.360 nan 0.000 0.459 52 V N -0.196 119.736 119.914 0.030 0.000 2.917 52 V HA 0.147 4.267 4.120 -0.000 0.000 0.407 52 V C -0.630 175.480 176.094 0.027 0.000 0.677 52 V CA 0.410 62.729 62.300 0.032 0.000 1.921 52 V CB -1.376 30.475 31.823 0.047 0.000 2.427 52 V HN 0.742 nan 8.190 nan 0.000 0.481 53 K N 0.000 120.411 120.400 0.019 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543