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 1zv8_1_G DATA FIRST_RESID 1 DATA SEQUENCE NQKQIANQFN KAISQIQESL TTTSTALGKL QDVVNQNAQA LNTLVKQLSS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.509 175.510 -0.001 0.000 1.280 1 N CA 0.000 53.050 53.050 0.000 0.000 0.885 1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 2 Q N 0.726 120.523 119.800 -0.005 0.000 2.079 2 Q HA 0.015 4.354 4.340 -0.002 0.000 0.200 2 Q C 0.630 176.627 176.000 -0.005 0.000 0.974 2 Q CA 1.387 57.183 55.803 -0.011 0.000 0.840 2 Q CB 0.114 28.842 28.738 -0.016 0.000 0.898 2 Q HN 0.508 nan 8.270 nan 0.000 0.430 3 K N -0.133 120.268 120.400 0.002 0.000 2.148 3 K HA -0.139 4.180 4.320 -0.002 0.000 0.204 3 K C 2.056 178.668 176.600 0.020 0.000 1.050 3 K CA 0.885 57.179 56.287 0.011 0.000 0.942 3 K CB 0.129 32.635 32.500 0.011 0.000 0.724 3 K HN 0.172 nan 8.250 nan 0.000 0.446 4 Q N 0.659 120.469 119.800 0.017 0.000 2.123 4 Q HA -0.052 4.287 4.340 -0.002 0.000 0.199 4 Q C 2.194 178.213 176.000 0.032 0.000 0.966 4 Q CA 1.121 56.937 55.803 0.022 0.000 0.845 4 Q CB -0.312 28.435 28.738 0.016 0.000 0.907 4 Q HN 0.341 nan 8.270 nan 0.000 0.439 5 I N 1.309 121.894 120.570 0.024 0.000 2.113 5 I HA -0.287 3.882 4.170 -0.002 0.000 0.238 5 I C 2.403 178.560 176.117 0.066 0.000 1.070 5 I CA 1.396 62.715 61.300 0.032 0.000 1.332 5 I CB -0.530 37.469 38.000 -0.001 0.000 1.044 5 I HN 0.115 nan 8.210 nan 0.000 0.402 6 A N 0.364 123.209 122.820 0.042 0.000 1.917 6 A HA -0.305 4.014 4.320 -0.002 0.000 0.219 6 A C 2.069 179.748 177.584 0.158 0.000 1.182 6 A CA 2.583 54.665 52.037 0.075 0.000 0.633 6 A CB -1.097 17.919 19.000 0.027 0.000 0.819 6 A HN 0.493 nan 8.150 nan 0.000 0.448 7 N N -0.843 117.916 118.700 0.098 0.000 2.104 7 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 7 N C 2.010 177.574 175.510 0.088 0.000 1.024 7 N CA 1.607 54.707 53.050 0.084 0.000 0.853 7 N CB -0.125 38.392 38.487 0.050 0.000 1.008 7 N HN 0.427 nan 8.380 nan 0.000 0.424 8 Q N -0.540 119.318 119.800 0.097 0.000 2.079 8 Q HA -0.128 4.211 4.340 -0.002 0.000 0.200 8 Q C 1.893 177.955 176.000 0.105 0.000 0.974 8 Q CA 0.950 56.801 55.803 0.081 0.000 0.840 8 Q CB -0.506 28.278 28.738 0.077 0.000 0.898 8 Q HN 0.485 nan 8.270 nan 0.000 0.430 9 F N 2.434 122.384 119.950 -0.000 0.000 2.075 9 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 9 F C 1.771 177.571 175.800 -0.000 0.000 1.113 9 F CA 1.424 59.425 58.000 -0.000 0.000 1.218 9 F CB -0.210 38.790 39.000 -0.000 0.000 0.984 9 F HN 0.077 nan 8.300 nan 0.000 0.472 10 N N 0.993 119.729 118.700 0.061 0.000 2.069 10 N HA -0.224 4.515 4.740 -0.002 0.000 0.191 10 N C 1.910 177.347 175.510 -0.121 0.000 1.031 10 N CA 1.501 54.519 53.050 -0.052 0.000 0.852 10 N CB -0.631 37.903 38.487 0.080 0.000 1.018 10 N HN 0.396 nan 8.380 nan 0.000 0.423 11 K N 0.864 121.228 120.400 -0.060 0.000 2.020 11 K HA -0.099 4.220 4.320 -0.002 0.000 0.212 11 K C 1.907 178.442 176.600 -0.109 0.000 1.050 11 K CA 1.553 57.803 56.287 -0.062 0.000 0.929 11 K CB -0.181 32.304 32.500 -0.025 0.000 0.714 11 K HN 0.119 nan 8.250 nan 0.000 0.443 12 A N 1.421 124.157 122.820 -0.141 0.000 1.940 12 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 12 A C 2.056 179.506 177.584 -0.224 0.000 1.176 12 A CA 1.359 53.302 52.037 -0.157 0.000 0.631 12 A CB -0.455 18.463 19.000 -0.137 0.000 0.814 12 A HN 0.337 nan 8.150 nan 0.000 0.446 13 I N -0.382 119.967 120.570 -0.369 0.000 2.353 13 I HA -0.132 4.037 4.170 -0.002 0.000 0.248 13 I C 2.715 178.720 176.117 -0.187 0.000 1.119 13 I CA 1.753 62.842 61.300 -0.352 0.000 1.417 13 I CB -1.208 36.493 38.000 -0.499 0.000 1.078 13 I HN 0.426 nan 8.210 nan 0.000 0.421 14 S N 0.457 116.065 115.700 -0.152 0.000 2.370 14 S HA -0.210 4.259 4.470 -0.002 0.000 0.226 14 S C 1.898 176.455 174.600 -0.072 0.000 1.033 14 S CA 1.322 59.468 58.200 -0.089 0.000 1.011 14 S CB -0.002 63.157 63.200 -0.067 0.000 0.852 14 S HN 0.471 nan 8.310 nan 0.000 0.457 15 Q N 0.064 119.819 119.800 -0.075 0.000 2.123 15 Q HA 0.002 4.341 4.340 -0.002 0.000 0.199 15 Q C 2.277 178.244 176.000 -0.054 0.000 0.966 15 Q CA 1.232 57.002 55.803 -0.055 0.000 0.845 15 Q CB -0.326 28.382 28.738 -0.051 0.000 0.907 15 Q HN 0.597 nan 8.270 nan 0.000 0.439 16 I N 1.288 121.815 120.570 -0.072 0.000 2.142 16 I HA -0.334 3.835 4.170 -0.002 0.000 0.240 16 I C 2.546 178.632 176.117 -0.052 0.000 1.078 16 I CA 1.405 62.667 61.300 -0.063 0.000 1.343 16 I CB -0.354 37.599 38.000 -0.078 0.000 1.046 16 I HN 0.203 nan 8.210 nan 0.000 0.405 17 Q N 0.326 120.091 119.800 -0.058 0.000 2.062 17 Q HA -0.322 4.017 4.340 -0.002 0.000 0.209 17 Q C 2.244 178.225 176.000 -0.032 0.000 0.996 17 Q CA 2.154 57.932 55.803 -0.042 0.000 0.859 17 Q CB -0.347 28.366 28.738 -0.043 0.000 0.920 17 Q HN 0.482 nan 8.270 nan 0.000 0.415 18 E N 0.057 120.237 120.200 -0.032 0.000 2.209 18 E HA -0.194 4.155 4.350 -0.002 0.000 0.196 18 E C 2.040 178.627 176.600 -0.022 0.000 0.993 18 E CA 1.323 57.709 56.400 -0.025 0.000 0.819 18 E CB 0.060 29.746 29.700 -0.024 0.000 0.745 18 E HN 0.390 nan 8.360 nan 0.000 0.477 19 S N -0.069 115.617 115.700 -0.024 0.000 2.406 19 S HA -0.077 4.392 4.470 -0.002 0.000 0.228 19 S C 2.047 176.637 174.600 -0.017 0.000 1.020 19 S CA 0.441 58.629 58.200 -0.020 0.000 0.965 19 S CB -0.340 62.847 63.200 -0.021 0.000 0.798 19 S HN 0.233 nan 8.310 nan 0.000 0.488 20 L N 1.888 123.100 121.223 -0.018 0.000 2.044 20 L HA -0.045 4.294 4.340 -0.002 0.000 0.205 20 L C 3.256 180.119 176.870 -0.012 0.000 1.075 20 L CA 1.604 56.436 54.840 -0.014 0.000 0.747 20 L CB -1.375 40.675 42.059 -0.015 0.000 0.903 20 L HN 0.549 nan 8.230 nan 0.000 0.435 21 T N -4.317 110.230 114.554 -0.013 0.000 2.746 21 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 21 T C 1.855 176.549 174.700 -0.009 0.000 1.039 21 T CA 1.717 63.811 62.100 -0.010 0.000 1.142 21 T CB -0.757 68.104 68.868 -0.011 0.000 0.866 21 T HN 0.159 nan 8.240 nan 0.000 0.444 22 T N 2.043 116.590 114.554 -0.011 0.000 2.652 22 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 22 T C 2.243 176.938 174.700 -0.008 0.000 1.039 22 T CA 2.037 64.131 62.100 -0.009 0.000 1.153 22 T CB -1.022 67.840 68.868 -0.010 0.000 0.863 22 T HN 0.540 nan 8.240 nan 0.000 0.428 23 T N 1.363 115.912 114.554 -0.008 0.000 2.652 23 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 23 T C 2.281 176.977 174.700 -0.006 0.000 1.039 23 T CA 1.606 63.702 62.100 -0.007 0.000 1.153 23 T CB -0.682 68.181 68.868 -0.007 0.000 0.863 23 T HN 0.362 nan 8.240 nan 0.000 0.428 24 S N 0.233 115.929 115.700 -0.006 0.000 2.380 24 S HA -0.208 4.261 4.470 -0.002 0.000 0.229 24 S C 2.198 176.795 174.600 -0.004 0.000 1.043 24 S CA 2.104 60.300 58.200 -0.005 0.000 1.038 24 S CB -0.814 62.383 63.200 -0.005 0.000 0.872 24 S HN 0.570 nan 8.310 nan 0.000 0.456 25 T N 1.535 116.086 114.554 -0.005 0.000 2.777 25 T HA 0.070 4.419 4.350 -0.002 0.000 0.266 25 T C 2.051 176.749 174.700 -0.004 0.000 1.040 25 T CA 1.265 63.363 62.100 -0.005 0.000 1.141 25 T CB -0.600 68.265 68.868 -0.005 0.000 0.868 25 T HN 0.528 nan 8.240 nan 0.000 0.444 26 A N 1.223 124.040 122.820 -0.004 0.000 1.898 26 A HA 0.050 4.369 4.320 -0.002 0.000 0.216 26 A C 2.265 179.847 177.584 -0.003 0.000 1.181 26 A CA 1.091 53.126 52.037 -0.004 0.000 0.620 26 A CB -0.811 18.187 19.000 -0.004 0.000 0.819 26 A HN 0.474 nan 8.150 nan 0.000 0.442 27 L N -0.553 120.669 121.223 -0.003 0.000 2.079 27 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 27 L C 2.815 179.684 176.870 -0.002 0.000 1.081 27 L CA 1.143 55.981 54.840 -0.003 0.000 0.752 27 L CB -0.894 41.163 42.059 -0.003 0.000 0.896 27 L HN 0.483 nan 8.230 nan 0.000 0.433 28 G N 0.064 108.863 108.800 -0.003 0.000 2.421 28 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 28 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 28 G C 1.701 176.600 174.900 -0.002 0.000 1.171 28 G CA 0.606 45.705 45.100 -0.002 0.000 0.775 28 G HN 0.301 nan 8.290 nan 0.000 0.543 29 K N -0.220 120.178 120.400 -0.002 0.000 2.097 29 K HA 0.121 4.440 4.320 -0.002 0.000 0.206 29 K C 2.498 179.097 176.600 -0.002 0.000 1.049 29 K CA 0.579 56.865 56.287 -0.002 0.000 0.933 29 K CB -0.235 32.264 32.500 -0.002 0.000 0.717 29 K HN 0.247 nan 8.250 nan 0.000 0.442 30 L N 0.915 122.137 121.223 -0.002 0.000 2.056 30 L HA -0.214 4.125 4.340 -0.002 0.000 0.207 30 L C 2.842 179.711 176.870 -0.002 0.000 1.078 30 L CA 1.266 56.105 54.840 -0.002 0.000 0.749 30 L CB -0.370 41.688 42.059 -0.002 0.000 0.901 30 L HN 0.312 nan 8.230 nan 0.000 0.433 31 Q N 0.099 119.898 119.800 -0.002 0.000 2.096 31 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 31 Q C 1.638 177.637 176.000 -0.001 0.000 0.982 31 Q CA 1.969 57.772 55.803 -0.001 0.000 0.850 31 Q CB 0.069 28.806 28.738 -0.001 0.000 0.901 31 Q HN 0.435 nan 8.270 nan 0.000 0.422 32 D N -0.291 120.108 120.400 -0.001 0.000 2.097 32 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 32 D C 1.985 178.285 176.300 -0.001 0.000 0.989 32 D CA 1.394 55.393 54.000 -0.001 0.000 0.827 32 D CB -0.155 40.644 40.800 -0.001 0.000 0.966 32 D HN 0.157 nan 8.370 nan 0.000 0.456 33 V N 0.519 120.432 119.914 -0.001 0.000 2.358 33 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 33 V C 2.650 178.743 176.094 -0.001 0.000 1.047 33 V CA 0.808 63.107 62.300 -0.001 0.000 1.035 33 V CB -0.387 31.435 31.823 -0.001 0.000 0.658 33 V HN 0.042 nan 8.190 nan 0.000 0.452 34 V N 0.976 120.889 119.914 -0.001 0.000 2.282 34 V HA -0.281 3.838 4.120 -0.002 0.000 0.249 34 V C 2.337 178.430 176.094 -0.001 0.000 1.057 34 V CA 2.368 64.668 62.300 -0.001 0.000 1.032 34 V CB -0.791 31.031 31.823 -0.001 0.000 0.645 34 V HN 0.584 nan 8.190 nan 0.000 0.447 35 N N -0.619 118.081 118.700 -0.001 0.000 2.216 35 N HA -0.132 4.607 4.740 -0.002 0.000 0.183 35 N C 1.863 177.373 175.510 -0.001 0.000 1.017 35 N CA 0.921 53.970 53.050 -0.001 0.000 0.861 35 N CB -0.406 38.081 38.487 -0.001 0.000 0.986 35 N HN 0.488 nan 8.380 nan 0.000 0.428 36 Q N 1.064 120.864 119.800 -0.001 0.000 2.061 36 Q HA -0.107 4.232 4.340 -0.002 0.000 0.204 36 Q C 0.878 176.878 176.000 -0.001 0.000 0.984 36 Q CA 1.365 57.168 55.803 -0.001 0.000 0.846 36 Q CB -0.080 28.657 28.738 -0.001 0.000 0.902 36 Q HN 0.307 nan 8.270 nan 0.000 0.421 37 N N 0.365 119.064 118.700 -0.001 0.000 2.244 37 N HA -0.078 4.661 4.740 -0.002 0.000 0.183 37 N C 1.545 177.055 175.510 -0.001 0.000 1.016 37 N CA 1.159 54.209 53.050 -0.001 0.000 0.866 37 N CB -0.438 38.049 38.487 -0.001 0.000 0.980 37 N HN 0.308 nan 8.380 nan 0.000 0.430 38 A N 1.129 123.948 122.820 -0.001 0.000 1.902 38 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 38 A C 2.154 179.737 177.584 -0.000 0.000 1.181 38 A CA 1.170 53.206 52.037 -0.001 0.000 0.623 38 A CB -0.524 18.476 19.000 -0.001 0.000 0.818 38 A HN 0.268 nan 8.150 nan 0.000 0.443 39 Q N -0.788 119.011 119.800 -0.000 0.000 2.061 39 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 39 Q C 2.482 178.481 176.000 -0.000 0.000 0.984 39 Q CA 1.511 57.314 55.803 -0.000 0.000 0.846 39 Q CB -0.377 28.361 28.738 -0.001 0.000 0.902 39 Q HN 0.689 nan 8.270 nan 0.000 0.421 40 A N 0.742 123.562 122.820 -0.000 0.000 1.902 40 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 40 A C 1.987 179.570 177.584 -0.000 0.000 1.181 40 A CA 1.195 53.232 52.037 -0.000 0.000 0.623 40 A CB -0.554 18.445 19.000 -0.001 0.000 0.818 40 A HN 0.345 nan 8.150 nan 0.000 0.443 41 L N 0.330 121.553 121.223 -0.000 0.000 2.109 41 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 41 L C 1.718 178.588 176.870 -0.000 0.000 1.086 41 L CA 1.960 56.799 54.840 -0.000 0.000 0.760 41 L CB -0.953 41.105 42.059 -0.000 0.000 0.910 41 L HN 0.317 nan 8.230 nan 0.000 0.437 42 N N -0.975 117.724 118.700 -0.000 0.000 2.188 42 N HA -0.124 4.615 4.740 -0.002 0.000 0.184 42 N C 1.649 177.159 175.510 -0.000 0.000 1.018 42 N CA 1.731 54.781 53.050 -0.000 0.000 0.858 42 N CB -0.389 38.098 38.487 -0.000 0.000 0.989 42 N HN 0.384 nan 8.380 nan 0.000 0.426 43 T N 1.543 116.097 114.554 -0.000 0.000 2.821 43 T HA -0.053 4.296 4.350 -0.002 0.000 0.267 43 T C 1.942 176.642 174.700 -0.000 0.000 1.046 43 T CA 0.368 62.468 62.100 -0.000 0.000 1.139 43 T CB -0.177 68.691 68.868 -0.000 0.000 0.871 43 T HN 0.075 nan 8.240 nan 0.000 0.454 44 L N 1.470 122.692 121.223 -0.000 0.000 2.027 44 L HA 0.008 4.347 4.340 -0.002 0.000 0.206 44 L C 2.411 179.281 176.870 -0.000 0.000 1.074 44 L CA 1.469 56.309 54.840 -0.000 0.000 0.745 44 L CB -0.824 41.234 42.059 -0.000 0.000 0.898 44 L HN 0.051 nan 8.230 nan 0.000 0.433 45 V N 0.176 120.090 119.914 -0.000 0.000 2.282 45 V HA -0.346 3.773 4.120 -0.002 0.000 0.249 45 V C 2.687 178.781 176.094 -0.000 0.000 1.057 45 V CA 2.199 64.499 62.300 -0.000 0.000 1.032 45 V CB -0.840 30.983 31.823 -0.000 0.000 0.645 45 V HN 0.539 nan 8.190 nan 0.000 0.447 46 K N 0.179 120.579 120.400 -0.000 0.000 2.026 46 K HA -0.209 4.109 4.320 -0.002 0.000 0.208 46 K C 2.187 178.787 176.600 -0.000 0.000 1.048 46 K CA 1.769 58.056 56.287 -0.000 0.000 0.929 46 K CB -0.376 32.124 32.500 -0.000 0.000 0.713 46 K HN 0.533 nan 8.250 nan 0.000 0.439 47 Q N 0.024 119.824 119.800 -0.000 0.000 2.050 47 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 47 Q C 2.202 178.202 176.000 -0.000 0.000 0.980 47 Q CA 1.707 57.510 55.803 -0.000 0.000 0.840 47 Q CB -0.181 28.557 28.738 -0.000 0.000 0.898 47 Q HN 0.325 nan 8.270 nan 0.000 0.424 48 L N 0.362 121.585 121.223 -0.000 0.000 2.127 48 L HA -0.198 4.141 4.340 -0.002 0.000 0.211 48 L C 2.188 179.058 176.870 -0.000 0.000 1.089 48 L CA 0.898 55.738 54.840 -0.000 0.000 0.757 48 L CB -0.255 41.804 42.059 -0.000 0.000 0.899 48 L HN 0.128 nan 8.230 nan 0.000 0.434 49 S N -1.116 114.584 115.700 -0.000 0.000 2.527 49 S HA 0.003 4.472 4.470 -0.002 0.000 0.222 49 S C 0.883 175.483 174.600 -0.000 0.000 0.985 49 S CA 0.465 58.665 58.200 -0.000 0.000 0.921 49 S CB -0.027 63.173 63.200 -0.000 0.000 0.772 49 S HN 0.581 nan 8.310 nan 0.000 0.529 50 S N 0.000 115.700 115.700 -0.000 0.000 0.000 50 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 50 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 50 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 50 S HN 0.000 nan 8.310 nan 0.000 0.000