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 2zkq_1_n DATA FIRST_RESID 6 DATA SEQUENCE LYWSHPRKFG QGSRSCRVCS NRHGLIRKYG LNMCRQCFRQ YAKDIGFIK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.734 176.870 -0.227 0.000 1.165 6 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 6 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 7 Y N -0.649 119.525 120.300 -0.210 0.000 2.200 7 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 7 Y C 2.116 177.915 175.900 -0.169 0.000 1.137 7 Y CA 2.315 60.246 58.100 -0.281 0.000 1.163 7 Y CB -0.326 37.808 38.460 -0.542 0.000 0.988 7 Y HN 0.353 nan 8.280 nan 0.000 0.518 8 W N -0.083 121.331 121.300 0.189 0.000 2.358 8 W HA -0.095 4.565 4.660 -0.000 0.000 0.303 8 W C 1.098 177.695 176.519 0.130 0.000 1.208 8 W CA 0.625 58.055 57.345 0.141 0.000 1.274 8 W CB -0.666 28.848 29.460 0.090 0.000 1.138 8 W HN -0.294 nan 8.180 nan 0.000 0.515 9 S N 0.784 116.638 115.700 0.256 0.000 2.546 9 S HA -0.086 4.384 4.470 -0.000 0.000 0.290 9 S C 0.582 175.296 174.600 0.190 0.000 1.290 9 S CA -0.247 58.029 58.200 0.127 0.000 1.069 9 S CB 0.279 63.510 63.200 0.052 0.000 0.846 9 S HN 0.269 nan 8.310 nan 0.000 0.495 10 H N 1.936 121.056 119.070 0.084 0.000 2.357 10 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 10 H C -1.266 174.083 175.328 0.035 0.000 1.082 10 H CA -0.005 56.081 56.048 0.064 0.000 1.342 10 H CB -0.920 28.877 29.762 0.058 0.000 1.389 10 H HN 0.423 nan 8.280 nan 0.000 0.511 11 P HA 0.118 nan 4.420 nan 0.000 0.274 11 P C -0.405 176.920 177.300 0.043 0.000 1.231 11 P CA 0.073 63.221 63.100 0.079 0.000 0.790 11 P CB 0.953 32.685 31.700 0.054 0.000 0.951 12 R N 1.575 122.089 120.500 0.024 0.000 2.480 12 R HA 0.209 4.549 4.340 -0.000 0.000 0.306 12 R C 1.198 177.512 176.300 0.023 0.000 0.958 12 R CA -0.657 55.441 56.100 -0.004 0.000 0.861 12 R CB 0.987 31.264 30.300 -0.039 0.000 1.171 12 R HN 0.361 nan 8.270 nan 0.000 0.445 13 K N 3.138 123.555 120.400 0.029 0.000 2.026 13 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 13 K C -0.411 176.308 176.600 0.198 0.000 1.048 13 K CA 1.475 57.810 56.287 0.080 0.000 0.929 13 K CB 0.116 32.649 32.500 0.055 0.000 0.713 13 K HN 0.416 nan 8.250 nan 0.000 0.439 14 F N -2.110 117.819 119.950 -0.035 0.000 2.807 14 F HA 0.451 4.978 4.527 -0.000 0.000 0.316 14 F C -1.465 174.317 175.800 -0.029 0.000 1.162 14 F CA -0.386 57.600 58.000 -0.025 0.000 0.910 14 F CB 1.405 40.391 39.000 -0.023 0.000 1.314 14 F HN -0.035 nan 8.300 nan 0.000 0.454 15 G N 2.054 110.332 108.800 -0.871 0.000 2.731 15 G HA2 0.505 4.465 3.960 -0.000 0.000 0.298 15 G HA3 0.505 4.465 3.960 -0.000 0.000 0.298 15 G C -2.203 172.381 174.900 -0.527 0.000 1.424 15 G CA -0.725 44.106 45.100 -0.448 0.000 1.029 15 G HN 0.571 nan 8.290 nan 0.000 0.518 16 Q N 0.498 120.240 119.800 -0.097 0.000 2.314 16 Q HA 0.539 4.879 4.340 -0.000 0.000 0.257 16 Q C 0.465 176.440 176.000 -0.042 0.000 0.975 16 Q CA 0.417 56.239 55.803 0.031 0.000 0.933 16 Q CB 1.613 30.414 28.738 0.104 0.000 1.195 16 Q HN 1.433 nan 8.270 nan 0.000 0.426 17 G N 1.075 109.844 108.800 -0.051 0.000 2.907 17 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 17 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 17 G C 0.418 175.261 174.900 -0.095 0.000 1.115 17 G CA -0.215 44.855 45.100 -0.049 0.000 0.760 17 G HN 0.657 nan 8.290 nan 0.000 0.620 18 S N 1.474 117.126 115.700 -0.079 0.000 2.461 18 S HA 0.196 4.666 4.470 -0.000 0.000 0.228 18 S C 1.334 175.881 174.600 -0.088 0.000 1.005 18 S CA 1.399 59.542 58.200 -0.096 0.000 0.942 18 S CB -0.012 63.135 63.200 -0.088 0.000 0.776 18 S HN 1.855 nan 8.310 nan 0.000 0.514 19 R N -0.062 120.399 120.500 -0.065 0.000 3.749 19 R HA -0.085 4.255 4.340 -0.000 0.000 0.527 19 R C -0.415 175.849 176.300 -0.059 0.000 0.241 19 R CA 1.019 57.087 56.100 -0.053 0.000 1.639 19 R CB -1.658 28.612 30.300 -0.049 0.000 1.007 19 R HN 0.487 nan 8.270 nan 0.000 0.563 20 S N -2.334 113.338 115.700 -0.046 0.000 2.627 20 S HA 0.450 4.920 4.470 -0.000 0.000 0.268 20 S C -0.985 173.601 174.600 -0.024 0.000 1.130 20 S CA -0.492 57.680 58.200 -0.046 0.000 0.819 20 S CB 0.919 64.094 63.200 -0.041 0.000 1.100 20 S HN 1.045 nan 8.310 nan 0.000 0.465 21 C N 1.718 121.010 119.300 -0.012 0.000 2.657 21 C HA 0.509 4.969 4.460 -0.000 0.000 0.404 21 C C 2.023 177.017 174.990 0.006 0.000 1.291 21 C CA -0.468 58.554 59.018 0.008 0.000 2.218 21 C CB -0.402 27.354 27.740 0.026 0.000 2.687 21 C HN 0.955 nan 8.230 nan 0.000 0.634 22 R N 1.640 122.150 120.500 0.017 0.000 2.073 22 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 22 R C 2.100 178.402 176.300 0.004 0.000 1.134 22 R CA 1.450 57.557 56.100 0.011 0.000 0.952 22 R CB -0.742 29.572 30.300 0.024 0.000 0.850 22 R HN 0.813 nan 8.270 nan 0.000 0.433 23 V N 0.345 120.265 119.914 0.010 0.000 2.244 23 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 23 V C 2.327 178.411 176.094 -0.016 0.000 1.042 23 V CA 1.797 64.090 62.300 -0.012 0.000 1.006 23 V CB -0.349 31.468 31.823 -0.010 0.000 0.641 23 V HN 0.434 nan 8.190 nan 0.000 0.446 24 C N -0.315 118.983 119.300 -0.004 0.000 3.120 24 C HA 0.475 4.935 4.460 -0.000 0.000 0.097 24 C C 1.698 176.685 174.990 -0.006 0.000 2.320 24 C CA 0.713 59.728 59.018 -0.005 0.000 1.403 24 C CB 1.087 28.829 27.740 0.003 0.000 2.276 24 C HN 0.732 nan 8.230 nan 0.000 0.375 25 S N 0.297 115.993 115.700 -0.006 0.000 3.813 25 S HA 0.147 4.617 4.470 -0.000 0.000 0.119 25 S C -1.158 173.428 174.600 -0.023 0.000 0.833 25 S CA -0.433 57.758 58.200 -0.015 0.000 1.053 25 S CB -1.646 61.543 63.200 -0.018 0.000 1.019 25 S HN 0.653 nan 8.310 nan 0.000 0.693 26 N N 2.373 121.065 118.700 -0.013 0.000 2.492 26 N HA 0.359 5.099 4.740 -0.000 0.000 0.262 26 N C 1.179 176.656 175.510 -0.055 0.000 1.202 26 N CA -0.238 52.799 53.050 -0.022 0.000 0.926 26 N CB 0.522 39.014 38.487 0.009 0.000 1.078 26 N HN 0.373 nan 8.380 nan 0.000 0.454 27 R N 0.674 121.096 120.500 -0.130 0.000 2.075 27 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 27 R C 0.099 176.257 176.300 -0.237 0.000 1.126 27 R CA 0.953 56.914 56.100 -0.232 0.000 0.963 27 R CB -0.065 29.981 30.300 -0.423 0.000 0.858 27 R HN 0.594 nan 8.270 nan 0.000 0.435 28 H N -1.047 118.019 119.070 -0.007 0.000 2.487 28 H HA 0.248 4.804 4.556 -0.000 0.000 0.333 28 H C 0.976 176.300 175.328 -0.006 0.000 1.114 28 H CA 0.540 56.583 56.048 -0.008 0.000 1.310 28 H CB 1.689 31.447 29.762 -0.007 0.000 1.462 28 H HN 0.446 nan 8.280 nan 0.000 0.516 29 G N 1.834 110.710 108.800 0.128 0.000 2.138 29 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.193 29 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.193 29 G C -0.077 174.849 174.900 0.043 0.000 0.998 29 G CA -0.094 45.044 45.100 0.065 0.000 0.668 29 G HN 0.557 nan 8.290 nan 0.000 0.516 30 L N 1.017 122.263 121.223 0.038 0.000 2.453 30 L HA 0.735 5.075 4.340 -0.000 0.000 0.272 30 L C -0.190 176.698 176.870 0.031 0.000 1.182 30 L CA -0.460 54.394 54.840 0.024 0.000 0.858 30 L CB 0.476 42.535 42.059 -0.001 0.000 1.120 30 L HN 0.098 nan 8.230 nan 0.000 0.474 31 I N 4.837 125.438 120.570 0.051 0.000 2.499 31 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 31 I C 0.730 176.853 176.117 0.011 0.000 1.048 31 I CA -0.475 60.862 61.300 0.061 0.000 1.062 31 I CB 1.536 39.649 38.000 0.188 0.000 1.238 31 I HN 0.592 nan 8.210 nan 0.000 0.426 32 R N 4.564 125.044 120.500 -0.033 0.000 2.096 32 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 32 R C 1.815 178.023 176.300 -0.154 0.000 1.127 32 R CA 1.803 57.863 56.100 -0.066 0.000 0.968 32 R CB -0.166 30.109 30.300 -0.041 0.000 0.861 32 R HN 0.515 nan 8.270 nan 0.000 0.440 33 K N -0.613 119.625 120.400 -0.271 0.000 1.991 33 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 33 K C 1.890 178.156 176.600 -0.556 0.000 1.049 33 K CA 2.062 58.048 56.287 -0.501 0.000 0.932 33 K CB -0.646 31.349 32.500 -0.842 0.000 0.717 33 K HN 0.283 nan 8.250 nan 0.000 0.441 34 Y N -1.158 118.989 120.300 -0.255 0.000 2.220 34 Y HA 0.106 4.655 4.550 -0.000 0.000 0.291 34 Y C 1.898 177.742 175.900 -0.093 0.000 1.129 34 Y CA 1.179 59.127 58.100 -0.255 0.000 1.161 34 Y CB -0.284 37.955 38.460 -0.369 0.000 0.997 34 Y HN 0.388 nan 8.280 nan 0.000 0.522 35 G N -0.671 108.166 108.800 0.062 0.000 2.176 35 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 35 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 35 G C -0.027 174.917 174.900 0.072 0.000 0.979 35 G CA 0.012 45.136 45.100 0.040 0.000 0.641 35 G HN 0.127 nan 8.290 nan 0.000 0.530 36 L N 1.803 123.103 121.223 0.128 0.000 2.404 36 L HA 0.268 4.608 4.340 -0.000 0.000 0.277 36 L C 1.341 178.249 176.870 0.063 0.000 1.184 36 L CA 0.247 55.149 54.840 0.102 0.000 1.013 36 L CB -0.168 41.972 42.059 0.134 0.000 1.318 36 L HN 0.123 nan 8.230 nan 0.000 0.435 37 N N 2.376 121.097 118.700 0.034 0.000 2.216 37 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 37 N C 1.792 177.311 175.510 0.016 0.000 1.017 37 N CA 0.916 53.974 53.050 0.013 0.000 0.861 37 N CB -0.020 38.457 38.487 -0.017 0.000 0.986 37 N HN 0.552 nan 8.380 nan 0.000 0.428 38 M N 0.131 119.742 119.600 0.017 0.000 2.117 38 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 38 M C -0.245 176.075 176.300 0.034 0.000 1.065 38 M CA 1.142 56.454 55.300 0.020 0.000 1.114 38 M CB 0.030 32.642 32.600 0.020 0.000 1.361 38 M HN 0.347 nan 8.290 nan 0.000 0.408 39 C N -2.887 116.434 119.300 0.035 0.000 3.197 39 C HA 0.365 4.825 4.460 -0.000 0.000 0.343 39 C C 0.910 175.914 174.990 0.022 0.000 1.291 39 C CA -1.287 57.749 59.018 0.030 0.000 1.191 39 C CB 0.922 28.677 27.740 0.025 0.000 1.444 39 C HN 0.604 nan 8.230 nan 0.000 0.468 40 R N 0.442 120.940 120.500 -0.004 0.000 2.120 40 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 40 R C 2.252 178.541 176.300 -0.019 0.000 1.123 40 R CA 1.950 58.019 56.100 -0.052 0.000 0.975 40 R CB -0.215 30.044 30.300 -0.069 0.000 0.866 40 R HN 0.885 nan 8.270 nan 0.000 0.446 41 Q N 0.558 120.355 119.800 -0.007 0.000 2.096 41 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 41 Q C 2.197 178.195 176.000 -0.003 0.000 0.982 41 Q CA 1.877 57.674 55.803 -0.011 0.000 0.850 41 Q CB -0.231 28.506 28.738 -0.003 0.000 0.901 41 Q HN 0.455 nan 8.270 nan 0.000 0.422 42 C N -0.025 119.294 119.300 0.032 0.000 2.429 42 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 42 C C 2.474 177.502 174.990 0.063 0.000 1.262 42 C CA 0.977 60.035 59.018 0.067 0.000 1.733 42 C CB -1.500 26.287 27.740 0.080 0.000 2.010 42 C HN 0.761 nan 8.230 nan 0.000 0.483 43 F N 2.003 121.900 119.950 -0.087 0.000 2.134 43 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 43 F C 2.378 178.090 175.800 -0.147 0.000 1.097 43 F CA 1.715 59.622 58.000 -0.156 0.000 1.264 43 F CB -0.484 38.216 39.000 -0.501 0.000 1.001 43 F HN 0.068 nan 8.300 nan 0.000 0.479 44 R N 0.748 121.102 120.500 -0.242 0.000 2.091 44 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 44 R C 2.187 178.283 176.300 -0.340 0.000 1.136 44 R CA 1.749 57.678 56.100 -0.285 0.000 0.959 44 R CB -1.264 28.973 30.300 -0.105 0.000 0.856 44 R HN 0.490 nan 8.270 nan 0.000 0.437 45 Q N -0.856 118.791 119.800 -0.255 0.000 2.050 45 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 45 Q C 0.151 175.798 176.000 -0.588 0.000 0.980 45 Q CA 1.275 56.867 55.803 -0.351 0.000 0.840 45 Q CB -0.010 28.581 28.738 -0.246 0.000 0.898 45 Q HN 0.345 nan 8.270 nan 0.000 0.424 46 Y N -0.580 119.550 120.300 -0.283 0.000 2.921 46 Y HA 0.357 4.907 4.550 -0.000 0.000 0.346 46 Y C 0.688 176.325 175.900 -0.439 0.000 1.182 46 Y CA -0.490 57.457 58.100 -0.254 0.000 1.319 46 Y CB 0.249 38.623 38.460 -0.143 0.000 1.403 46 Y HN 0.089 nan 8.280 nan 0.000 0.554 47 A N 1.253 123.824 122.820 -0.415 0.000 1.930 47 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 47 A C 2.134 179.667 177.584 -0.085 0.000 1.175 47 A CA 1.336 53.131 52.037 -0.404 0.000 0.627 47 A CB -0.095 18.800 19.000 -0.174 0.000 0.815 47 A HN 0.619 nan 8.150 nan 0.000 0.443 48 K N -0.297 120.083 120.400 -0.034 0.000 2.097 48 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 48 K C 1.724 178.378 176.600 0.091 0.000 1.049 48 K CA 1.244 57.557 56.287 0.044 0.000 0.933 48 K CB -0.212 32.313 32.500 0.041 0.000 0.717 48 K HN 0.436 nan 8.250 nan 0.000 0.442 49 D N 0.835 121.302 120.400 0.113 0.000 2.104 49 D HA -0.094 4.546 4.640 -0.000 0.000 0.194 49 D C 0.260 176.649 176.300 0.148 0.000 0.994 49 D CA 1.039 55.115 54.000 0.126 0.000 0.830 49 D CB 0.197 41.073 40.800 0.127 0.000 0.959 49 D HN 0.076 nan 8.370 nan 0.000 0.452 50 I N -0.125 120.579 120.570 0.223 0.000 2.474 50 I HA 0.337 4.507 4.170 -0.000 0.000 0.294 50 I C 0.680 176.995 176.117 0.329 0.000 1.005 50 I CA -1.145 60.333 61.300 0.296 0.000 1.113 50 I CB 2.171 40.434 38.000 0.438 0.000 1.289 50 I HN -0.106 nan 8.210 nan 0.000 0.436 51 G N 5.486 114.434 108.800 0.246 0.000 2.248 51 G HA2 0.270 4.230 3.960 -0.000 0.000 0.260 51 G HA3 0.270 4.230 3.960 -0.000 0.000 0.260 51 G C -1.031 174.093 174.900 0.374 0.000 1.214 51 G CA 0.482 45.721 45.100 0.232 0.000 0.979 51 G HN 0.422 nan 8.290 nan 0.000 0.454 52 F N 2.155 122.222 119.950 0.194 0.000 2.719 52 F HA 0.645 5.172 4.527 -0.000 0.000 0.309 52 F C -1.290 174.609 175.800 0.165 0.000 1.138 52 F CA -1.429 56.710 58.000 0.232 0.000 0.943 52 F CB 1.360 40.642 39.000 0.471 0.000 1.304 52 F HN 0.476 nan 8.300 nan 0.000 0.445 53 I N 3.527 123.525 120.570 -0.954 0.000 2.846 53 I HA 0.377 4.547 4.170 -0.000 0.000 0.307 53 I C -0.307 175.485 176.117 -0.543 0.000 1.053 53 I CA -0.879 60.111 61.300 -0.517 0.000 1.050 53 I CB 1.391 39.176 38.000 -0.359 0.000 1.239 53 I HN 0.585 nan 8.210 nan 0.000 0.439 54 K N 0.000 120.300 120.400 -0.166 0.000 2.780 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 54 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 54 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543