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 3hkz_1_X DATA FIRST_RESID 6 DATA SEQUENCE CGKCWKTFTD EQLKVLPGVR CPYCGYKIIF MVRKPTIKIV KAI 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 175.029 174.990 0.065 0.000 1.270 6 C CA 0.000 59.047 59.018 0.049 0.000 1.963 6 C CB 0.000 27.764 27.740 0.041 0.000 2.134 7 G N 1.130 109.968 108.800 0.063 0.000 2.491 7 G HA2 0.476 4.436 3.960 -0.001 0.000 0.242 7 G HA3 0.476 4.436 3.960 -0.001 0.000 0.242 7 G C -0.842 174.087 174.900 0.049 0.000 1.266 7 G CA 0.242 45.384 45.100 0.070 0.000 0.844 7 G HN 0.615 nan 8.290 nan 0.000 0.571 8 K N 0.183 120.613 120.400 0.049 0.000 2.156 8 K HA 0.405 4.724 4.320 -0.001 0.000 0.254 8 K C -0.229 176.255 176.600 -0.193 0.000 0.950 8 K CA -0.654 55.638 56.287 0.007 0.000 0.849 8 K CB 1.825 34.421 32.500 0.159 0.000 1.100 8 K HN 0.517 nan 8.250 nan 0.000 0.434 9 C N 2.185 121.366 119.300 -0.199 0.000 2.347 9 C HA 0.437 4.896 4.460 -0.001 0.000 0.366 9 C C -0.294 174.391 174.990 -0.508 0.000 1.241 9 C CA -0.752 58.090 59.018 -0.293 0.000 2.360 9 C CB 0.122 27.774 27.740 -0.146 0.000 2.290 9 C HN 0.864 nan 8.230 nan 0.000 0.587 10 W N 3.101 123.946 121.300 -0.758 0.000 2.283 10 W HA 0.422 5.081 4.660 -0.002 0.000 0.341 10 W C 1.230 177.373 176.519 -0.627 0.000 1.206 10 W CA 0.235 57.030 57.345 -0.917 0.000 1.294 10 W CB 0.608 29.183 29.460 -1.474 0.000 1.154 10 W HN 0.869 nan 8.180 nan 0.000 0.613 11 K N -1.073 119.079 120.400 -0.414 0.000 7.382 11 K HA -0.251 4.069 4.320 -0.001 0.000 0.476 11 K C 0.272 176.676 176.600 -0.326 0.000 0.371 11 K CA 2.187 58.346 56.287 -0.212 0.000 1.942 11 K CB -2.210 30.357 32.500 0.111 0.000 0.717 11 K HN 0.638 nan 8.250 nan 0.000 0.835 12 T N -0.539 113.835 114.554 -0.299 0.000 2.963 12 T HA 0.635 4.984 4.350 -0.001 0.000 0.343 12 T C 0.308 174.869 174.700 -0.232 0.000 1.146 12 T CA -0.642 61.342 62.100 -0.194 0.000 1.016 12 T CB -0.283 68.548 68.868 -0.061 0.000 1.046 12 T HN 0.115 nan 8.240 nan 0.000 0.496 13 F N 2.447 122.334 119.950 -0.105 0.000 2.532 13 F HA 0.104 4.631 4.527 -0.001 0.000 0.376 13 F C 1.126 176.893 175.800 -0.055 0.000 1.162 13 F CA -0.196 57.746 58.000 -0.097 0.000 1.382 13 F CB -0.776 38.168 39.000 -0.093 0.000 1.670 13 F HN 0.455 nan 8.300 nan 0.000 0.638 14 T N -0.171 114.417 114.554 0.057 0.000 2.743 14 T HA 0.158 4.507 4.350 -0.001 0.000 0.293 14 T C -0.102 174.625 174.700 0.045 0.000 0.945 14 T CA -0.809 61.322 62.100 0.051 0.000 1.030 14 T CB 0.476 69.365 68.868 0.035 0.000 0.912 14 T HN 0.136 nan 8.240 nan 0.000 0.483 15 D N 2.694 123.126 120.400 0.052 0.000 2.362 15 D HA 0.403 5.043 4.640 -0.001 0.000 0.242 15 D C 0.576 176.897 176.300 0.035 0.000 1.132 15 D CA -0.100 53.927 54.000 0.046 0.000 0.907 15 D CB 0.992 41.818 40.800 0.043 0.000 1.195 15 D HN 0.543 nan 8.370 nan 0.000 0.429 16 E N 0.108 120.327 120.200 0.032 0.000 2.446 16 E HA 0.415 4.765 4.350 -0.001 0.000 0.267 16 E C -0.831 175.784 176.600 0.024 0.000 0.955 16 E CA -0.995 55.421 56.400 0.026 0.000 0.842 16 E CB 1.334 31.046 29.700 0.020 0.000 1.504 16 E HN 0.174 nan 8.360 nan 0.000 0.438 17 Q N 0.655 120.467 119.800 0.020 0.000 2.413 17 Q HA 0.365 4.704 4.340 -0.001 0.000 0.276 17 Q C 0.142 176.151 176.000 0.016 0.000 1.099 17 Q CA -0.460 55.354 55.803 0.018 0.000 0.814 17 Q CB 1.978 30.724 28.738 0.015 0.000 1.379 17 Q HN 0.536 nan 8.270 nan 0.000 0.436 18 L N 1.415 122.648 121.223 0.016 0.000 2.786 18 L HA -0.041 4.299 4.340 -0.001 0.000 0.250 18 L C 0.604 177.480 176.870 0.010 0.000 1.151 18 L CA 0.780 55.629 54.840 0.015 0.000 0.910 18 L CB -0.214 41.854 42.059 0.016 0.000 1.082 18 L HN 0.220 nan 8.230 nan 0.000 0.433 19 K N 1.014 121.419 120.400 0.008 0.000 3.226 19 K HA 0.110 4.430 4.320 -0.001 0.000 0.268 19 K C 0.581 177.182 176.600 0.002 0.000 1.217 19 K CA -0.133 56.156 56.287 0.004 0.000 1.242 19 K CB -0.014 32.487 32.500 0.003 0.000 1.389 19 K HN 0.149 nan 8.250 nan 0.000 0.406 20 V N -0.563 119.354 119.914 0.004 0.000 2.346 20 V HA 0.250 4.370 4.120 -0.001 0.000 0.320 20 V C -0.271 175.823 176.094 -0.000 0.000 1.663 20 V CA -0.570 61.732 62.300 0.003 0.000 1.667 20 V CB -1.271 30.558 31.823 0.009 0.000 1.465 20 V HN 0.233 nan 8.190 nan 0.000 0.524 21 L N 2.382 123.602 121.223 -0.005 0.000 2.349 21 L HA 0.624 4.964 4.340 -0.001 0.000 0.278 21 L C -0.899 175.963 176.870 -0.013 0.000 0.996 21 L CA -1.196 53.640 54.840 -0.007 0.000 0.825 21 L CB 1.765 43.821 42.059 -0.006 0.000 1.243 21 L HN 0.174 nan 8.230 nan 0.000 0.412 22 P HA 0.151 nan 4.420 nan 0.000 0.238 22 P C 0.715 178.011 177.300 -0.007 0.000 1.183 22 P CA 0.167 63.261 63.100 -0.009 0.000 0.813 22 P CB 0.535 32.228 31.700 -0.011 0.000 0.944 23 G N 0.598 109.392 108.800 -0.010 0.000 2.636 23 G HA2 0.162 4.122 3.960 -0.001 0.000 0.246 23 G HA3 0.162 4.122 3.960 -0.001 0.000 0.246 23 G C 0.196 175.095 174.900 -0.000 0.000 1.216 23 G CA -0.375 44.721 45.100 -0.007 0.000 0.854 23 G HN 0.068 nan 8.290 nan 0.000 0.572 24 V N 1.747 121.663 119.914 0.005 0.000 3.272 24 V HA 0.180 4.300 4.120 -0.001 0.000 0.361 24 V C 1.457 177.562 176.094 0.018 0.000 1.288 24 V CA 0.187 62.494 62.300 0.012 0.000 1.315 24 V CB -1.424 30.409 31.823 0.015 0.000 1.235 24 V HN 0.703 nan 8.190 nan 0.000 0.465 25 R N -0.238 120.271 120.500 0.014 0.000 1.571 25 R HA 0.603 4.943 4.340 -0.001 0.000 0.103 25 R C 0.602 176.915 176.300 0.021 0.000 1.422 25 R CA 0.435 56.550 56.100 0.024 0.000 1.875 25 R CB 0.055 30.366 30.300 0.018 0.000 1.159 25 R HN 0.567 nan 8.270 nan 0.000 0.637 26 C N -1.697 117.616 119.300 0.022 0.000 3.135 26 C HA 0.546 5.006 4.460 -0.001 0.000 0.360 26 C C -2.589 172.412 174.990 0.019 0.000 3.924 26 C CA -1.244 57.788 59.018 0.022 0.000 1.301 26 C CB 0.193 27.951 27.740 0.029 0.000 4.396 26 C HN 0.531 nan 8.230 nan 0.000 0.443 27 P HA 0.426 nan 4.420 nan 0.000 0.293 27 P C -0.396 177.007 177.300 0.172 0.000 1.300 27 P CA 0.816 63.956 63.100 0.068 0.000 0.792 27 P CB 0.576 32.344 31.700 0.114 0.000 0.925 28 Y N 0.139 120.445 120.300 0.011 0.000 2.702 28 Y HA -0.394 4.157 4.550 0.003 0.000 0.483 28 Y C 1.297 177.208 175.900 0.019 0.000 1.047 28 Y CA 1.722 59.829 58.100 0.012 0.000 3.051 28 Y CB -2.322 36.146 38.460 0.012 0.000 0.991 28 Y HN 0.344 nan 8.280 nan 0.000 0.583 29 C N 2.334 121.758 119.300 0.206 0.000 2.155 29 C HA 0.134 4.594 4.460 -0.001 0.000 0.396 29 C C 2.151 177.208 174.990 0.111 0.000 1.545 29 C CA 0.682 59.794 59.018 0.155 0.000 1.442 29 C CB -0.254 27.587 27.740 0.168 0.000 2.553 29 C HN 0.786 nan 8.230 nan 0.000 0.598 30 G N 2.021 110.864 108.800 0.071 0.000 2.559 30 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.216 30 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.216 30 G C 0.459 175.374 174.900 0.026 0.000 1.126 30 G CA -0.062 45.048 45.100 0.017 0.000 0.778 30 G HN 0.851 nan 8.290 nan 0.000 0.543 31 Y N 0.978 121.275 120.300 -0.006 0.000 2.805 31 Y HA 0.031 4.580 4.550 -0.002 0.000 0.331 31 Y C 1.355 177.234 175.900 -0.035 0.000 1.241 31 Y CA 0.370 58.456 58.100 -0.024 0.000 1.546 31 Y CB 0.668 39.128 38.460 0.001 0.000 1.248 31 Y HN 0.026 nan 8.280 nan 0.000 0.559 32 K N 5.004 125.555 120.400 0.252 0.000 2.440 32 K HA 0.118 4.437 4.320 -0.001 0.000 0.206 32 K C 0.619 177.287 176.600 0.114 0.000 1.025 32 K CA -0.088 56.274 56.287 0.125 0.000 1.135 32 K CB 0.549 33.084 32.500 0.058 0.000 0.856 32 K HN 0.601 nan 8.250 nan 0.000 0.502 33 I N 1.318 121.968 120.570 0.133 0.000 2.480 33 I HA -0.046 4.124 4.170 -0.001 0.000 0.251 33 I C 1.172 177.190 176.117 -0.165 0.000 1.124 33 I CA 0.158 61.436 61.300 -0.036 0.000 1.444 33 I CB -0.298 37.564 38.000 -0.229 0.000 1.098 33 I HN 0.332 nan 8.210 nan 0.000 0.428 34 I N 3.677 124.085 120.570 -0.269 0.000 2.735 34 I HA -0.319 3.851 4.170 -0.001 0.000 0.129 34 I C -1.233 174.797 176.117 -0.146 0.000 0.883 34 I CA 1.004 62.147 61.300 -0.262 0.000 2.782 34 I CB -0.350 37.603 38.000 -0.078 0.000 0.556 34 I HN 0.082 nan 8.210 nan 0.000 0.352 35 F N 6.636 126.623 119.950 0.061 0.000 2.601 35 F HA 0.592 5.119 4.527 -0.001 0.000 0.309 35 F C -0.141 175.692 175.800 0.054 0.000 1.089 35 F CA -1.654 56.381 58.000 0.059 0.000 0.940 35 F CB 0.706 39.747 39.000 0.068 0.000 1.273 35 F HN 0.324 nan 8.300 nan 0.000 0.450 36 M N 2.537 122.305 119.600 0.281 0.000 2.245 36 M HA 0.244 4.724 4.480 -0.001 0.000 0.335 36 M C -0.276 176.124 176.300 0.168 0.000 1.155 36 M CA 0.274 55.676 55.300 0.170 0.000 1.055 36 M CB 0.781 33.446 32.600 0.108 0.000 1.670 36 M HN 0.684 nan 8.290 nan 0.000 0.447 37 V N 4.007 123.995 119.914 0.123 0.000 3.166 37 V HA 0.442 4.561 4.120 -0.001 0.000 0.317 37 V C -0.090 176.034 176.094 0.051 0.000 1.136 37 V CA -0.990 61.367 62.300 0.096 0.000 1.035 37 V CB 2.009 33.897 31.823 0.107 0.000 1.110 37 V HN 0.898 nan 8.190 nan 0.000 0.450 38 R N 2.894 123.413 120.500 0.032 0.000 2.526 38 R HA -0.072 4.268 4.340 -0.001 0.000 0.319 38 R C 0.167 176.478 176.300 0.017 0.000 0.888 38 R CA 0.301 56.410 56.100 0.016 0.000 1.127 38 R CB -0.064 30.238 30.300 0.005 0.000 0.888 38 R HN 0.627 nan 8.270 nan 0.000 0.410 39 K N 6.944 127.353 120.400 0.016 0.000 2.402 39 K HA 0.026 4.345 4.320 -0.001 0.000 0.279 39 K C -1.827 174.778 176.600 0.009 0.000 1.082 39 K CA -1.151 55.144 56.287 0.014 0.000 1.080 39 K CB 0.562 33.069 32.500 0.012 0.000 0.899 39 K HN 0.462 nan 8.250 nan 0.000 0.469 40 P HA 0.044 nan 4.420 nan 0.000 0.241 40 P C -1.165 176.138 177.300 0.004 0.000 1.760 40 P CA -0.098 63.005 63.100 0.006 0.000 1.081 40 P CB 0.158 31.862 31.700 0.007 0.000 1.975 41 T N 1.544 116.099 114.554 0.003 0.000 2.930 41 T HA 0.432 4.782 4.350 -0.001 0.000 0.290 41 T C 0.168 174.867 174.700 -0.000 0.000 1.052 41 T CA -0.800 61.301 62.100 0.002 0.000 1.017 41 T CB 1.770 70.640 68.868 0.003 0.000 1.137 41 T HN 0.163 nan 8.240 nan 0.000 0.511 42 I N 1.918 122.488 120.570 -0.001 0.000 2.436 42 I HA 0.295 4.464 4.170 -0.001 0.000 0.289 42 I C -0.473 175.643 176.117 -0.002 0.000 1.083 42 I CA -0.095 61.204 61.300 -0.002 0.000 1.372 42 I CB -0.061 37.938 38.000 -0.002 0.000 1.408 42 I HN 0.394 nan 8.210 nan 0.000 0.516 43 K N 8.225 128.623 120.400 -0.003 0.000 2.358 43 K HA 0.512 4.832 4.320 -0.001 0.000 0.260 43 K C -1.021 175.576 176.600 -0.004 0.000 0.956 43 K CA -0.571 55.713 56.287 -0.004 0.000 0.834 43 K CB 1.895 34.392 32.500 -0.004 0.000 1.102 43 K HN 0.560 nan 8.250 nan 0.000 0.431 44 I N 3.353 123.920 120.570 -0.004 0.000 2.312 44 I HA 0.191 4.361 4.170 -0.001 0.000 0.291 44 I C -0.328 175.787 176.117 -0.005 0.000 1.031 44 I CA -1.030 60.267 61.300 -0.004 0.000 1.293 44 I CB 1.009 39.007 38.000 -0.003 0.000 1.403 44 I HN 0.121 nan 8.210 nan 0.000 0.484 45 V N 6.855 126.766 119.914 -0.005 0.000 2.398 45 V HA 0.264 4.384 4.120 -0.001 0.000 0.286 45 V C 0.274 176.365 176.094 -0.005 0.000 1.026 45 V CA -0.966 61.331 62.300 -0.006 0.000 0.868 45 V CB 1.478 33.297 31.823 -0.007 0.000 0.982 45 V HN 0.681 nan 8.190 nan 0.000 0.443 46 K N 3.870 124.267 120.400 -0.005 0.000 2.368 46 K HA 0.408 4.728 4.320 -0.001 0.000 0.282 46 K C 0.020 176.618 176.600 -0.005 0.000 1.035 46 K CA -0.087 56.198 56.287 -0.004 0.000 0.973 46 K CB 1.074 33.572 32.500 -0.004 0.000 0.957 46 K HN 0.663 nan 8.250 nan 0.000 0.474 47 A N 6.448 129.266 122.820 -0.005 0.000 3.004 47 A HA 0.295 4.615 4.320 -0.001 0.000 0.286 47 A C 0.042 177.623 177.584 -0.004 0.000 1.632 47 A CA -0.692 51.343 52.037 -0.005 0.000 1.339 47 A CB -0.612 18.385 19.000 -0.005 0.000 1.136 47 A HN 0.645 nan 8.150 nan 0.000 0.577 48 I N 0.000 120.567 120.570 -0.004 0.000 2.984 48 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 48 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 48 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 48 I HN 0.000 nan 8.210 nan 0.000 0.494