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 2ytj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYICAECGK AFTIRSNLIK HQKIHTKQKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 S N 1.791 117.483 115.700 -0.012 0.000 2.570 2 S HA 0.203 4.666 4.470 -0.011 0.000 0.286 2 S C -0.219 174.376 174.600 -0.009 0.000 1.099 2 S CA -0.401 57.792 58.200 -0.011 0.000 0.913 2 S CB 2.161 65.355 63.200 -0.011 0.000 1.085 2 S HN 0.223 8.526 8.310 -0.012 0.000 0.480 3 S N 4.220 119.915 115.700 -0.008 0.000 2.515 3 S HA 0.077 4.543 4.470 -0.007 0.000 0.285 3 S C 0.865 175.461 174.600 -0.006 0.000 1.265 3 S CA 0.825 59.021 58.200 -0.007 0.000 1.079 3 S CB 0.247 63.443 63.200 -0.006 0.000 0.877 3 S HN 0.267 8.572 8.310 -0.008 0.000 0.493 4 G N 6.013 114.809 108.800 -0.006 0.000 3.662 4 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.251 4 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.251 4 G C -1.099 173.798 174.900 -0.005 0.000 1.815 4 G CA -0.384 44.713 45.100 -0.005 0.000 1.373 4 G HN 0.336 8.623 8.290 -0.006 0.000 0.571 5 S N 1.221 116.917 115.700 -0.006 0.000 2.535 5 S HA 0.113 4.580 4.470 -0.006 0.000 0.272 5 S C -0.603 173.993 174.600 -0.007 0.000 1.149 5 S CA -0.996 57.200 58.200 -0.006 0.000 0.888 5 S CB 0.797 63.994 63.200 -0.005 0.000 1.110 5 S HN -0.019 8.287 8.310 -0.006 0.000 0.463 6 S N 3.575 119.270 115.700 -0.007 0.000 2.580 6 S HA -0.080 4.384 4.470 -0.010 0.000 0.261 6 S C 1.026 175.621 174.600 -0.008 0.000 1.366 6 S CA 1.846 60.040 58.200 -0.009 0.000 0.996 6 S CB 0.103 63.297 63.200 -0.009 0.000 0.902 6 S HN 0.411 8.717 8.310 -0.007 0.000 0.566 7 G N 1.015 109.810 108.800 -0.009 0.000 2.799 7 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.200 7 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.200 7 G C -0.239 174.655 174.900 -0.010 0.000 1.206 7 G CA -0.134 44.961 45.100 -0.008 0.000 0.827 7 G HN 0.465 8.748 8.290 -0.011 0.000 0.511 8 T N 6.231 120.778 114.554 -0.011 0.000 2.978 8 T HA -0.162 4.180 4.350 -0.012 0.000 0.278 8 T C -0.011 174.680 174.700 -0.015 0.000 0.945 8 T CA 1.369 63.462 62.100 -0.012 0.000 1.070 8 T CB -0.655 68.207 68.868 -0.010 0.000 0.948 8 T HN 0.096 8.331 8.240 -0.009 0.000 0.617 9 G N 6.277 115.066 108.800 -0.019 0.000 3.035 9 G HA2 -0.182 3.761 3.960 -0.028 0.000 0.674 9 G HA3 -0.182 3.764 3.960 -0.022 0.000 0.674 9 G C -2.273 172.611 174.900 -0.027 0.000 1.159 9 G CA -0.310 44.775 45.100 -0.024 0.000 1.098 9 G HN -0.172 8.107 8.290 -0.019 0.000 0.473 10 E N 1.627 121.807 120.200 -0.033 0.000 2.383 10 E HA 0.134 4.465 4.350 -0.032 0.000 0.275 10 E C -0.984 175.586 176.600 -0.051 0.000 0.918 10 E CA -1.942 54.437 56.400 -0.034 0.000 0.764 10 E CB 2.754 32.440 29.700 -0.024 0.000 1.252 10 E HN -0.151 8.187 8.360 -0.038 0.000 0.449 11 K N 2.493 122.865 120.400 -0.047 0.000 2.611 11 K HA -0.101 4.178 4.320 -0.068 0.000 0.280 11 K C -0.755 175.768 176.600 -0.127 0.000 0.964 11 K CA 0.029 56.280 56.287 -0.061 0.000 1.029 11 K CB -0.411 32.081 32.500 -0.015 0.000 0.862 11 K HN 0.077 8.305 8.250 -0.037 0.000 0.501 12 P HA -0.059 4.127 4.420 -0.391 0.000 0.230 12 P C -1.569 175.250 177.300 -0.802 0.000 1.158 12 P CA 0.911 63.652 63.100 -0.599 0.000 0.769 12 P CB 0.732 31.911 31.700 -0.868 0.000 0.807 13 Y N -3.095 117.253 120.300 0.080 0.000 2.441 13 Y HA 0.118 4.716 4.550 0.081 0.000 0.334 13 Y C -2.253 173.735 175.900 0.146 0.000 1.061 13 Y CA -1.027 57.137 58.100 0.107 0.000 1.032 13 Y CB 2.789 41.323 38.460 0.123 0.000 1.266 13 Y HN -0.803 7.355 8.280 -0.092 0.067 0.441 14 I N 1.518 122.253 120.570 0.276 0.000 2.548 14 I HA 0.447 4.943 4.170 0.259 -0.171 0.287 14 I C -0.013 176.234 176.117 0.216 0.000 1.103 14 I CA -1.386 60.046 61.300 0.219 0.000 1.049 14 I CB 2.820 40.890 38.000 0.117 0.000 1.232 14 I HN -0.155 8.213 8.210 0.263 0.000 0.429 15 C N 8.172 127.640 119.300 0.280 0.000 2.741 15 C HA 0.009 4.602 4.460 0.223 0.000 0.403 15 C C 0.727 175.808 174.990 0.152 0.000 1.282 15 C CA -0.217 58.958 59.018 0.262 0.000 2.053 15 C CB 1.607 29.621 27.740 0.456 0.000 2.731 15 C HN 0.470 8.910 8.230 0.350 0.000 0.680 16 A N 4.384 127.254 122.820 0.084 0.000 2.070 16 A HA 0.216 4.560 4.320 0.040 0.000 0.202 16 A C 1.191 178.747 177.584 -0.048 0.000 1.277 16 A CA 1.570 53.621 52.037 0.022 0.000 0.872 16 A CB 0.556 19.560 19.000 0.006 0.000 0.933 16 A HN 0.504 8.699 8.150 0.076 0.000 0.475 17 E N -1.410 118.689 120.200 -0.169 0.000 2.097 17 E HA -0.259 3.904 4.350 -0.311 0.000 0.196 17 E C 0.940 177.392 176.600 -0.246 0.000 1.000 17 E CA 2.289 58.422 56.400 -0.444 0.000 0.804 17 E CB 0.161 29.013 29.700 -1.413 0.000 0.740 17 E HN -0.002 8.280 8.360 -0.131 0.000 0.454 18 C N -6.136 113.157 119.300 -0.011 0.000 2.854 18 C HA 0.309 4.821 4.460 0.086 0.000 0.524 18 C C 0.625 175.679 174.990 0.106 0.000 1.332 18 C CA -0.393 58.707 59.018 0.136 0.000 2.553 18 C CB 2.531 30.473 27.740 0.335 0.000 3.360 18 C HN -0.520 7.742 8.230 0.068 0.008 0.541 19 G N 2.372 111.252 108.800 0.132 0.000 2.468 19 G HA2 -0.268 3.954 3.960 0.088 0.000 0.143 19 G HA3 -0.268 3.727 3.960 0.058 0.000 0.143 19 G C -1.189 173.749 174.900 0.063 0.000 1.065 19 G CA -0.253 44.898 45.100 0.086 0.000 0.776 19 G HN -0.118 8.293 8.290 0.202 0.000 0.486 20 K N -0.954 119.499 120.400 0.089 0.000 2.177 20 K HA 0.286 4.549 4.320 -0.094 0.000 0.238 20 K C -1.499 175.076 176.600 -0.042 0.000 1.015 20 K CA -1.415 54.845 56.287 -0.046 0.000 0.922 20 K CB 2.522 34.925 32.500 -0.162 0.000 1.127 20 K HN -0.127 8.233 8.250 0.184 0.000 0.469 21 A N -1.663 120.985 122.820 -0.288 0.000 2.413 21 A HA 0.717 5.224 4.320 0.051 -0.156 0.307 21 A C -1.256 176.010 177.584 -0.529 0.000 1.087 21 A CA -1.332 50.590 52.037 -0.191 0.000 0.750 21 A CB 2.639 21.558 19.000 -0.134 0.000 1.296 21 A HN 0.030 7.901 8.150 -0.464 0.000 0.423 22 F N -2.240 117.757 119.950 0.077 0.000 2.715 22 F HA 0.263 4.823 4.527 0.055 0.000 0.318 22 F C -1.113 174.780 175.800 0.155 0.000 1.141 22 F CA -0.228 57.832 58.000 0.100 0.000 0.950 22 F CB 4.388 43.456 39.000 0.112 0.000 1.374 22 F HN 0.060 8.510 8.300 0.251 0.000 0.477 23 T N -3.263 111.509 114.554 0.364 0.000 3.056 23 T HA 0.041 4.522 4.350 0.218 0.000 0.243 23 T C -0.321 174.592 174.700 0.355 0.000 0.995 23 T CA 0.662 62.924 62.100 0.270 0.000 1.091 23 T CB 0.973 69.929 68.868 0.148 0.000 0.990 23 T HN 0.025 8.500 8.240 0.392 0.000 0.464 24 I N 2.862 123.592 120.570 0.266 0.000 2.325 24 I HA 0.057 4.339 4.170 0.187 0.000 0.291 24 I C -0.007 176.112 176.117 0.004 0.000 1.019 24 I CA -1.363 60.030 61.300 0.155 0.000 1.302 24 I CB 0.504 38.555 38.000 0.085 0.000 1.401 24 I HN -0.460 7.906 8.210 0.260 0.000 0.485 25 R N 8.462 128.855 120.500 -0.180 0.000 2.140 25 R HA -0.523 3.147 4.340 -1.117 0.000 0.250 25 R C 1.826 177.931 176.300 -0.325 0.000 1.150 25 R CA 3.375 59.131 56.100 -0.573 0.000 0.966 25 R CB -0.480 29.526 30.300 -0.489 0.000 0.869 25 R HN 0.671 8.933 8.270 -0.013 0.000 0.445 26 S N -2.556 113.036 115.700 -0.180 0.000 2.345 26 S HA -0.198 4.179 4.470 -0.156 0.000 0.220 26 S C 1.526 176.024 174.600 -0.170 0.000 1.031 26 S CA 3.715 61.829 58.200 -0.144 0.000 0.996 26 S CB -0.645 62.506 63.200 -0.081 0.000 0.882 26 S HN 0.111 8.332 8.310 -0.127 0.013 0.445 27 N N 0.371 118.997 118.700 -0.124 0.000 2.182 27 N HA -0.310 4.380 4.740 -0.083 0.000 0.192 27 N C 2.093 177.291 175.510 -0.521 0.000 1.007 27 N CA 3.194 56.161 53.050 -0.137 0.000 0.873 27 N CB -0.548 37.986 38.487 0.079 0.000 0.998 27 N HN 0.062 8.343 8.380 -0.066 0.059 0.436 28 L N 0.072 120.913 121.223 -0.637 0.000 2.044 28 L HA -0.191 2.853 4.340 -2.160 0.000 0.205 28 L C 1.079 177.665 176.870 -0.472 0.000 1.075 28 L CA 3.531 57.799 54.840 -0.954 0.000 0.747 28 L CB -0.139 41.641 42.059 -0.466 0.000 0.903 28 L HN -0.564 7.414 8.230 -0.378 0.026 0.435 29 I N -1.282 119.110 120.570 -0.296 0.000 2.113 29 I HA -0.646 3.431 4.170 -0.155 0.000 0.242 29 I C 2.102 178.125 176.117 -0.156 0.000 1.064 29 I CA 3.920 65.110 61.300 -0.184 0.000 1.320 29 I CB -0.475 37.436 38.000 -0.148 0.000 1.028 29 I HN -0.947 7.013 8.210 -0.298 0.071 0.406 30 K N -2.859 117.449 120.400 -0.153 0.000 2.059 30 K HA -0.411 3.860 4.320 -0.081 0.000 0.212 30 K C 2.761 179.315 176.600 -0.077 0.000 1.050 30 K CA 2.978 59.206 56.287 -0.098 0.000 0.927 30 K CB -0.879 31.578 32.500 -0.073 0.000 0.714 30 K HN -0.339 7.806 8.250 -0.175 0.000 0.447 31 H N 0.814 119.762 119.070 -0.204 0.000 2.267 31 H HA -0.254 4.261 4.556 -0.069 0.000 0.297 31 H C 1.894 177.178 175.328 -0.072 0.000 1.080 31 H CA 3.059 59.033 56.048 -0.124 0.000 1.278 31 H CB -0.374 29.306 29.762 -0.137 0.000 1.365 31 H HN -0.789 7.313 8.280 -0.163 0.080 0.489 32 Q N -2.626 116.977 119.800 -0.328 0.000 2.315 32 Q HA -0.457 3.737 4.340 -0.242 0.000 0.213 32 Q C 2.714 178.598 176.000 -0.193 0.000 0.994 32 Q CA 2.868 58.525 55.803 -0.244 0.000 0.906 32 Q CB -0.434 28.245 28.738 -0.098 0.000 0.918 32 Q HN -0.167 8.009 8.270 -0.156 0.000 0.427 33 K N -1.003 119.293 120.400 -0.173 0.000 2.032 33 K HA -0.254 4.016 4.320 -0.082 0.000 0.209 33 K C 2.571 179.088 176.600 -0.137 0.000 1.048 33 K CA 2.392 58.610 56.287 -0.116 0.000 0.927 33 K CB -0.409 32.041 32.500 -0.084 0.000 0.712 33 K HN -0.397 7.584 8.250 -0.166 0.169 0.441 34 I N -6.620 113.818 120.570 -0.221 0.000 2.800 34 I HA -0.266 3.824 4.170 -0.133 0.000 0.266 34 I C -0.154 175.793 176.117 -0.284 0.000 1.249 34 I CA 1.768 62.926 61.300 -0.236 0.000 1.458 34 I CB -0.738 37.115 38.000 -0.244 0.000 1.093 34 I HN 0.083 8.055 8.210 -0.244 0.091 0.466 35 H N -2.728 116.244 119.070 -0.164 0.000 2.517 35 H HA 0.168 4.679 4.556 -0.075 0.000 0.282 35 H C -0.260 175.022 175.328 -0.077 0.000 1.023 35 H CA -0.257 55.721 56.048 -0.118 0.000 1.169 35 H CB 0.333 29.998 29.762 -0.161 0.000 1.454 35 H HN -0.411 7.509 8.280 -0.234 0.219 0.556 36 T N 2.880 117.443 114.554 0.016 0.000 3.250 36 T HA 0.133 4.493 4.350 0.016 0.000 0.391 36 T C -0.542 174.155 174.700 -0.004 0.000 1.502 36 T CA -0.418 61.684 62.100 0.004 0.000 1.320 36 T CB -0.515 68.345 68.868 -0.013 0.000 1.102 36 T HN -0.180 7.854 8.240 -0.031 0.188 0.610 37 K N 4.292 124.696 120.400 0.007 0.000 2.455 37 K HA -0.195 4.124 4.320 -0.002 0.000 0.269 37 K C -0.264 176.335 176.600 -0.002 0.000 0.972 37 K CA 0.815 57.103 56.287 0.002 0.000 0.938 37 K CB 0.116 32.621 32.500 0.009 0.000 0.931 37 K HN 0.168 8.430 8.250 0.019 0.000 0.507 38 Q N 2.425 122.223 119.800 -0.004 0.000 2.932 38 Q HA 0.091 4.428 4.340 -0.005 0.000 0.248 38 Q C -1.194 174.805 176.000 -0.003 0.000 0.982 38 Q CA -0.952 54.848 55.803 -0.005 0.000 0.730 38 Q CB 0.118 28.851 28.738 -0.007 0.000 1.249 38 Q HN 0.315 8.583 8.270 -0.003 0.000 0.476 39 K N 4.002 124.401 120.400 -0.001 0.000 2.604 39 K HA -0.174 4.146 4.320 0.000 0.000 0.278 39 K C -1.172 175.427 176.600 -0.001 0.000 0.975 39 K CA -0.754 55.533 56.287 -0.001 0.000 1.066 39 K CB -1.328 31.172 32.500 -0.000 0.000 0.840 39 K HN 0.113 8.363 8.250 -0.001 0.000 0.491 40 P HA 0.035 4.454 4.420 -0.002 0.000 0.274 40 P C -0.390 176.910 177.300 -0.001 0.000 1.260 40 P CA -0.452 62.647 63.100 -0.001 0.000 0.793 40 P CB 0.651 32.351 31.700 -0.000 0.000 1.048 41 S N 0.156 115.855 115.700 -0.002 0.000 2.592 41 S HA 0.108 4.577 4.470 -0.002 0.000 0.305 41 S C -0.617 173.982 174.600 -0.001 0.000 1.118 41 S CA 0.046 58.245 58.200 -0.002 0.000 1.075 41 S CB -0.132 63.067 63.200 -0.002 0.000 1.107 41 S HN 0.237 8.546 8.310 -0.002 0.000 0.503 42 G N 4.259 113.059 108.800 -0.001 0.000 2.270 42 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.268 42 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.268 42 G C -3.408 171.491 174.900 -0.000 0.000 1.312 42 G CA -0.635 44.464 45.100 -0.001 0.000 1.050 42 G HN -0.432 7.858 8.290 -0.001 0.000 0.474 43 P HA 0.261 4.681 4.420 0.000 0.000 0.271 43 P C 0.160 177.461 177.300 0.001 0.000 1.216 43 P CA -0.542 62.558 63.100 0.000 0.000 0.771 43 P CB 0.846 32.546 31.700 0.000 0.000 0.864 44 S N 1.525 117.226 115.700 0.001 0.000 2.377 44 S HA -0.271 4.200 4.470 0.001 0.000 0.224 44 S C 0.652 175.252 174.600 0.001 0.000 1.042 44 S CA 2.088 60.289 58.200 0.001 0.000 1.086 44 S CB 0.352 63.553 63.200 0.002 0.000 0.995 44 S HN 0.338 8.648 8.310 0.001 0.000 0.428 45 S N -0.250 115.451 115.700 0.001 0.000 2.605 45 S HA 0.114 4.584 4.470 0.001 0.000 0.308 45 S C -0.797 173.804 174.600 0.001 0.000 1.113 45 S CA -0.197 58.004 58.200 0.001 0.000 1.049 45 S CB 0.086 63.287 63.200 0.002 0.000 1.001 45 S HN -0.411 7.899 8.310 0.001 0.000 0.480 46 G N 0.000 108.801 108.800 0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 46 G CA 0.000 45.100 45.100 0.001 0.000 0.502 46 G HN 0.000 8.291 8.290 0.001 0.000 0.925