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_P 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 0.000 175.028 174.990 0.064 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 0.040 0.000 2.134 7 G N 1.081 109.918 108.800 0.062 0.000 2.483 7 G HA2 0.497 4.457 3.960 0.000 0.000 0.248 7 G HA3 0.497 4.457 3.960 0.000 0.000 0.248 7 G C -0.893 174.035 174.900 0.046 0.000 1.248 7 G CA 0.190 45.332 45.100 0.069 0.000 0.838 7 G HN 0.612 nan 8.290 nan 0.000 0.566 8 K N 0.227 120.653 120.400 0.044 0.000 2.156 8 K HA 0.403 4.723 4.320 0.000 0.000 0.254 8 K C -0.222 176.260 176.600 -0.196 0.000 0.950 8 K CA -0.644 55.645 56.287 0.004 0.000 0.849 8 K CB 1.833 34.426 32.500 0.155 0.000 1.100 8 K HN 0.521 nan 8.250 nan 0.000 0.434 9 C N 2.297 121.477 119.300 -0.200 0.000 2.396 9 C HA 0.442 4.902 4.460 0.000 0.000 0.359 9 C C -0.330 174.355 174.990 -0.508 0.000 1.307 9 C CA -0.741 58.102 59.018 -0.292 0.000 2.392 9 C CB 0.128 27.780 27.740 -0.147 0.000 2.245 9 C HN 0.869 nan 8.230 nan 0.000 0.615 10 W N 3.009 123.852 121.300 -0.762 0.000 2.359 10 W HA 0.438 5.098 4.660 -0.000 0.000 0.344 10 W C 1.168 177.309 176.519 -0.630 0.000 1.170 10 W CA 0.209 56.995 57.345 -0.931 0.000 1.296 10 W CB 0.639 29.196 29.460 -1.505 0.000 1.197 10 W HN 0.869 nan 8.180 nan 0.000 0.618 11 K N -1.005 119.162 120.400 -0.389 0.000 6.796 11 K HA -0.238 4.082 4.320 0.000 0.000 0.469 11 K C 0.225 176.637 176.600 -0.313 0.000 0.368 11 K CA 2.161 58.335 56.287 -0.189 0.000 1.945 11 K CB -2.174 30.400 32.500 0.123 0.000 0.693 11 K HN 0.635 nan 8.250 nan 0.000 0.773 12 T N -0.606 113.772 114.554 -0.294 0.000 2.977 12 T HA 0.643 4.993 4.350 0.000 0.000 0.346 12 T C 0.298 174.865 174.700 -0.222 0.000 1.140 12 T CA -0.638 61.350 62.100 -0.187 0.000 1.040 12 T CB -0.230 68.604 68.868 -0.057 0.000 1.046 12 T HN 0.113 nan 8.240 nan 0.000 0.494 13 F N 2.414 122.300 119.950 -0.107 0.000 2.587 13 F HA 0.102 4.629 4.527 -0.000 0.000 0.350 13 F C 1.153 176.919 175.800 -0.057 0.000 1.230 13 F CA -0.180 57.760 58.000 -0.100 0.000 1.404 13 F CB -0.759 38.183 39.000 -0.096 0.000 1.509 13 F HN 0.458 nan 8.300 nan 0.000 0.600 14 T N -0.078 114.512 114.554 0.060 0.000 2.749 14 T HA 0.143 4.493 4.350 0.000 0.000 0.295 14 T C -0.098 174.630 174.700 0.046 0.000 0.936 14 T CA -0.778 61.353 62.100 0.052 0.000 1.060 14 T CB 0.418 69.308 68.868 0.037 0.000 0.904 14 T HN 0.128 nan 8.240 nan 0.000 0.500 15 D N 2.794 123.225 120.400 0.053 0.000 2.362 15 D HA 0.403 5.043 4.640 0.000 0.000 0.242 15 D C 0.568 176.889 176.300 0.035 0.000 1.132 15 D CA -0.109 53.918 54.000 0.045 0.000 0.907 15 D CB 1.009 41.834 40.800 0.043 0.000 1.195 15 D HN 0.534 nan 8.370 nan 0.000 0.429 16 E N 0.186 120.404 120.200 0.031 0.000 2.446 16 E HA 0.413 4.763 4.350 0.000 0.000 0.267 16 E C -0.783 175.831 176.600 0.024 0.000 0.955 16 E CA -0.997 55.419 56.400 0.025 0.000 0.842 16 E CB 1.398 31.110 29.700 0.020 0.000 1.504 16 E HN 0.187 nan 8.360 nan 0.000 0.438 17 Q N 0.659 120.471 119.800 0.019 0.000 2.413 17 Q HA 0.360 4.700 4.340 0.000 0.000 0.276 17 Q C 0.210 176.219 176.000 0.015 0.000 1.099 17 Q CA -0.463 55.351 55.803 0.017 0.000 0.814 17 Q CB 1.967 30.714 28.738 0.014 0.000 1.379 17 Q HN 0.537 nan 8.270 nan 0.000 0.436 18 L N 1.328 122.560 121.223 0.016 0.000 2.749 18 L HA -0.047 4.293 4.340 0.000 0.000 0.245 18 L C 0.594 177.470 176.870 0.010 0.000 1.156 18 L CA 0.798 55.646 54.840 0.014 0.000 0.890 18 L CB -0.209 41.860 42.059 0.015 0.000 1.036 18 L HN 0.219 nan 8.230 nan 0.000 0.441 19 K N 1.075 121.480 120.400 0.008 0.000 3.192 19 K HA 0.112 4.432 4.320 0.000 0.000 0.269 19 K C 0.525 177.126 176.600 0.001 0.000 1.270 19 K CA -0.133 56.156 56.287 0.003 0.000 1.249 19 K CB -0.038 32.464 32.500 0.002 0.000 1.528 19 K HN 0.140 nan 8.250 nan 0.000 0.360 20 V N -0.574 119.343 119.914 0.004 0.000 2.443 20 V HA 0.265 4.385 4.120 0.000 0.000 0.326 20 V C -0.292 175.801 176.094 -0.001 0.000 1.580 20 V CA -0.609 61.693 62.300 0.003 0.000 1.629 20 V CB -1.209 30.619 31.823 0.009 0.000 1.471 20 V HN 0.244 nan 8.190 nan 0.000 0.532 21 L N 2.571 123.791 121.223 -0.006 0.000 2.349 21 L HA 0.624 4.964 4.340 0.000 0.000 0.278 21 L C -0.955 175.907 176.870 -0.014 0.000 0.996 21 L CA -1.179 53.657 54.840 -0.007 0.000 0.825 21 L CB 1.829 43.884 42.059 -0.006 0.000 1.243 21 L HN 0.185 nan 8.230 nan 0.000 0.412 22 P HA 0.150 nan 4.420 nan 0.000 0.236 22 P C 0.749 178.044 177.300 -0.008 0.000 1.174 22 P CA 0.187 63.281 63.100 -0.009 0.000 0.840 22 P CB 0.516 32.209 31.700 -0.011 0.000 0.947 23 G N 0.660 109.454 108.800 -0.011 0.000 2.664 23 G HA2 0.134 4.094 3.960 0.000 0.000 0.242 23 G HA3 0.134 4.094 3.960 0.000 0.000 0.242 23 G C 0.210 175.110 174.900 -0.000 0.000 1.225 23 G CA -0.341 44.755 45.100 -0.007 0.000 0.849 23 G HN 0.088 nan 8.290 nan 0.000 0.581 24 V N 1.521 121.438 119.914 0.005 0.000 3.189 24 V HA 0.202 4.322 4.120 0.000 0.000 0.366 24 V C 1.409 177.514 176.094 0.018 0.000 1.313 24 V CA 0.134 62.441 62.300 0.012 0.000 1.302 24 V CB -1.398 30.434 31.823 0.015 0.000 1.260 24 V HN 0.701 nan 8.190 nan 0.000 0.484 25 R N -0.243 120.265 120.500 0.014 0.000 1.961 25 R HA 0.623 4.963 4.340 0.000 0.000 0.114 25 R C 0.576 176.888 176.300 0.021 0.000 1.571 25 R CA 0.386 56.501 56.100 0.024 0.000 1.654 25 R CB 0.090 30.401 30.300 0.018 0.000 1.262 25 R HN 0.559 nan 8.270 nan 0.000 0.547 26 C N -1.657 117.656 119.300 0.021 0.000 3.233 26 C HA 0.558 5.018 4.460 0.000 0.000 0.347 26 C C -2.551 172.448 174.990 0.016 0.000 4.568 26 C CA -1.192 57.838 59.018 0.021 0.000 1.383 26 C CB 0.122 27.880 27.740 0.030 0.000 5.156 26 C HN 0.543 nan 8.230 nan 0.000 0.454 27 P HA 0.429 nan 4.420 nan 0.000 0.297 27 P C -0.427 176.973 177.300 0.166 0.000 1.319 27 P CA 0.744 63.881 63.100 0.062 0.000 0.810 27 P CB 0.638 32.403 31.700 0.110 0.000 0.947 28 Y N 0.124 120.431 120.300 0.012 0.000 2.703 28 Y HA -0.392 4.158 4.550 -0.000 0.000 0.485 28 Y C 1.286 177.199 175.900 0.021 0.000 1.040 28 Y CA 1.735 59.843 58.100 0.013 0.000 3.075 28 Y CB -2.293 36.175 38.460 0.013 0.000 0.957 28 Y HN 0.340 nan 8.280 nan 0.000 0.576 29 C N 2.344 121.765 119.300 0.202 0.000 2.298 29 C HA 0.157 4.617 4.460 0.000 0.000 0.395 29 C C 2.164 177.221 174.990 0.112 0.000 1.526 29 C CA 0.635 59.747 59.018 0.156 0.000 1.458 29 C CB -0.181 27.663 27.740 0.172 0.000 2.506 29 C HN 0.775 nan 8.230 nan 0.000 0.604 30 G N 2.049 110.892 108.800 0.071 0.000 2.559 30 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 30 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 30 G C 0.462 175.375 174.900 0.022 0.000 1.126 30 G CA -0.031 45.079 45.100 0.016 0.000 0.778 30 G HN 0.852 nan 8.290 nan 0.000 0.543 31 Y N 0.954 121.251 120.300 -0.005 0.000 2.721 31 Y HA 0.054 4.604 4.550 0.000 0.000 0.329 31 Y C 1.348 177.227 175.900 -0.034 0.000 1.211 31 Y CA 0.324 58.410 58.100 -0.023 0.000 1.512 31 Y CB 0.667 39.128 38.460 0.002 0.000 1.249 31 Y HN 0.025 nan 8.280 nan 0.000 0.549 32 K N 5.049 125.601 120.400 0.254 0.000 2.440 32 K HA 0.124 4.444 4.320 0.000 0.000 0.206 32 K C 0.622 177.294 176.600 0.119 0.000 1.025 32 K CA -0.076 56.287 56.287 0.127 0.000 1.135 32 K CB 0.565 33.099 32.500 0.057 0.000 0.856 32 K HN 0.610 nan 8.250 nan 0.000 0.502 33 I N 1.310 121.968 120.570 0.147 0.000 2.480 33 I HA -0.045 4.125 4.170 0.000 0.000 0.251 33 I C 1.173 177.191 176.117 -0.165 0.000 1.124 33 I CA 0.170 61.453 61.300 -0.029 0.000 1.444 33 I CB -0.289 37.585 38.000 -0.210 0.000 1.098 33 I HN 0.333 nan 8.210 nan 0.000 0.428 34 I N 3.773 124.185 120.570 -0.263 0.000 2.735 34 I HA -0.317 3.853 4.170 0.000 0.000 0.129 34 I C -1.224 174.807 176.117 -0.143 0.000 0.883 34 I CA 1.012 62.159 61.300 -0.255 0.000 2.782 34 I CB -0.361 37.593 38.000 -0.076 0.000 0.556 34 I HN 0.071 nan 8.210 nan 0.000 0.352 35 F N 6.669 126.656 119.950 0.061 0.000 2.578 35 F HA 0.599 5.126 4.527 0.000 0.000 0.311 35 F C -0.119 175.713 175.800 0.054 0.000 1.094 35 F CA -1.641 56.394 58.000 0.059 0.000 0.923 35 F CB 0.718 39.758 39.000 0.068 0.000 1.230 35 F HN 0.317 nan 8.300 nan 0.000 0.450 36 M N 2.553 122.319 119.600 0.277 0.000 2.245 36 M HA 0.255 4.735 4.480 0.000 0.000 0.335 36 M C -0.297 176.104 176.300 0.169 0.000 1.155 36 M CA 0.242 55.644 55.300 0.170 0.000 1.055 36 M CB 0.821 33.486 32.600 0.108 0.000 1.670 36 M HN 0.682 nan 8.290 nan 0.000 0.447 37 V N 3.899 123.887 119.914 0.124 0.000 3.103 37 V HA 0.442 4.562 4.120 0.000 0.000 0.318 37 V C -0.115 176.010 176.094 0.052 0.000 1.114 37 V CA -0.994 61.364 62.300 0.097 0.000 1.020 37 V CB 2.019 33.906 31.823 0.106 0.000 1.085 37 V HN 0.900 nan 8.190 nan 0.000 0.446 38 R N 3.029 123.548 120.500 0.032 0.000 2.526 38 R HA -0.079 4.261 4.340 0.000 0.000 0.319 38 R C 0.155 176.465 176.300 0.017 0.000 0.888 38 R CA 0.327 56.437 56.100 0.016 0.000 1.127 38 R CB -0.030 30.273 30.300 0.005 0.000 0.888 38 R HN 0.637 nan 8.270 nan 0.000 0.410 39 K N 6.939 127.348 120.400 0.015 0.000 2.430 39 K HA 0.039 4.359 4.320 0.000 0.000 0.280 39 K C -1.841 174.765 176.600 0.009 0.000 1.063 39 K CA -1.215 55.081 56.287 0.014 0.000 1.071 39 K CB 0.585 33.092 32.500 0.012 0.000 0.899 39 K HN 0.461 nan 8.250 nan 0.000 0.473 40 P HA 0.051 nan 4.420 nan 0.000 0.241 40 P C -1.180 176.122 177.300 0.004 0.000 1.760 40 P CA -0.114 62.989 63.100 0.005 0.000 1.081 40 P CB 0.184 31.888 31.700 0.007 0.000 1.975 41 T N 1.657 116.212 114.554 0.002 0.000 2.930 41 T HA 0.432 4.782 4.350 0.000 0.000 0.290 41 T C 0.142 174.842 174.700 -0.000 0.000 1.052 41 T CA -0.778 61.323 62.100 0.002 0.000 1.017 41 T CB 1.784 70.653 68.868 0.003 0.000 1.137 41 T HN 0.166 nan 8.240 nan 0.000 0.511 42 I N 1.963 122.533 120.570 -0.001 0.000 2.421 42 I HA 0.302 4.472 4.170 0.000 0.000 0.291 42 I C -0.462 175.653 176.117 -0.002 0.000 1.089 42 I CA -0.097 61.202 61.300 -0.002 0.000 1.354 42 I CB -0.071 37.928 38.000 -0.002 0.000 1.413 42 I HN 0.387 nan 8.210 nan 0.000 0.513 43 K N 8.253 128.651 120.400 -0.003 0.000 2.358 43 K HA 0.506 4.826 4.320 0.000 0.000 0.260 43 K C -0.988 175.609 176.600 -0.005 0.000 0.956 43 K CA -0.562 55.723 56.287 -0.004 0.000 0.834 43 K CB 1.792 34.289 32.500 -0.004 0.000 1.102 43 K HN 0.569 nan 8.250 nan 0.000 0.431 44 I N 3.505 124.073 120.570 -0.004 0.000 2.312 44 I HA 0.177 4.347 4.170 0.000 0.000 0.291 44 I C -0.286 175.829 176.117 -0.005 0.000 1.031 44 I CA -0.993 60.305 61.300 -0.004 0.000 1.293 44 I CB 0.928 38.926 38.000 -0.004 0.000 1.403 44 I HN 0.121 nan 8.210 nan 0.000 0.484 45 V N 6.932 126.842 119.914 -0.005 0.000 2.398 45 V HA 0.264 4.384 4.120 0.000 0.000 0.286 45 V C 0.288 176.379 176.094 -0.005 0.000 1.026 45 V CA -0.952 61.345 62.300 -0.006 0.000 0.868 45 V CB 1.511 33.330 31.823 -0.007 0.000 0.982 45 V HN 0.676 nan 8.190 nan 0.000 0.443 46 K N 3.850 124.247 120.400 -0.005 0.000 2.322 46 K HA 0.451 4.771 4.320 0.000 0.000 0.283 46 K C -0.051 176.546 176.600 -0.005 0.000 1.042 46 K CA -0.154 56.130 56.287 -0.004 0.000 0.958 46 K CB 1.128 33.626 32.500 -0.004 0.000 0.984 46 K HN 0.652 nan 8.250 nan 0.000 0.473 47 A N 6.240 129.057 122.820 -0.005 0.000 3.004 47 A HA 0.335 4.655 4.320 0.000 0.000 0.286 47 A C -0.093 177.488 177.584 -0.004 0.000 1.632 47 A CA -0.713 51.321 52.037 -0.005 0.000 1.339 47 A CB -0.572 18.424 19.000 -0.005 0.000 1.136 47 A HN 0.634 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 0.000 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