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 3k2a_1_B DATA FIRST_RESID 283 DATA SEQUENCE FPKVATNIXR AWLFQHLTHP YPSEEQKKQL AQDTGLTILQ VNNWFINARR DATA SEQUENCE RIVQP 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 283 F HA 0.000 nan 4.527 nan 0.000 0.279 283 F C 0.000 175.797 175.800 -0.005 0.000 0.967 283 F CA 0.000 58.002 58.000 0.003 0.000 1.383 283 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 284 P HA 0.208 nan 4.420 nan 0.000 0.267 284 P C 0.669 178.014 177.300 0.074 0.000 1.201 284 P CA -0.248 62.905 63.100 0.088 0.000 0.775 284 P CB 0.905 32.633 31.700 0.047 0.000 0.854 285 K N 0.599 121.030 120.400 0.051 0.000 2.097 285 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 285 K C 1.722 178.333 176.600 0.019 0.000 1.049 285 K CA 1.083 57.396 56.287 0.044 0.000 0.933 285 K CB -0.387 32.136 32.500 0.038 0.000 0.717 285 K HN 0.172 nan 8.250 nan 0.000 0.442 286 V N 1.475 121.392 119.914 0.006 0.000 2.287 286 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 286 V C 2.407 178.468 176.094 -0.054 0.000 1.053 286 V CA 2.091 64.382 62.300 -0.015 0.000 1.027 286 V CB -0.805 31.010 31.823 -0.013 0.000 0.646 286 V HN 0.362 nan 8.190 nan 0.000 0.447 287 A N -0.226 122.550 122.820 -0.073 0.000 1.865 287 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 287 A C 2.415 179.848 177.584 -0.252 0.000 1.191 287 A CA 2.735 54.672 52.037 -0.166 0.000 0.623 287 A CB -1.171 17.719 19.000 -0.182 0.000 0.826 287 A HN 0.494 nan 8.150 nan 0.000 0.444 288 T N 0.251 114.714 114.554 -0.151 0.000 2.684 288 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 288 T C 1.780 176.376 174.700 -0.172 0.000 1.036 288 T CA 1.793 63.791 62.100 -0.170 0.000 1.148 288 T CB -0.565 68.343 68.868 0.067 0.000 0.863 288 T HN 0.675 nan 8.240 nan 0.000 0.436 289 N N 0.108 118.769 118.700 -0.064 0.000 2.188 289 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 289 N C 0.710 176.202 175.510 -0.029 0.000 1.018 289 N CA 0.116 53.160 53.050 -0.009 0.000 0.858 289 N CB -0.064 38.439 38.487 0.027 0.000 0.989 289 N HN 0.233 nan 8.380 nan 0.000 0.426 293 A N 0.851 123.770 122.820 0.165 0.000 1.883 293 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 293 A C 1.670 179.419 177.584 0.275 0.000 1.186 293 A CA 1.710 53.893 52.037 0.244 0.000 0.624 293 A CB -0.794 18.315 19.000 0.182 0.000 0.822 293 A HN 0.513 nan 8.150 nan 0.000 0.444 294 W N 0.224 121.611 121.300 0.146 0.000 2.333 294 W HA -0.179 4.481 4.660 -0.000 0.000 0.316 294 W C 1.881 178.607 176.519 0.344 0.000 1.215 294 W CA 1.901 59.403 57.345 0.262 0.000 1.278 294 W CB -0.355 29.223 29.460 0.197 0.000 1.154 294 W HN 0.321 nan 8.180 nan 0.000 0.486 295 L N 0.175 121.755 121.223 0.596 0.000 1.997 295 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 295 L C 2.241 179.143 176.870 0.054 0.000 1.074 295 L CA 2.198 57.251 54.840 0.356 0.000 0.763 295 L CB -1.401 40.678 42.059 0.034 0.000 0.890 295 L HN 0.008 nan 8.230 nan 0.000 0.434 296 F N -0.387 119.669 119.950 0.177 0.000 2.234 296 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 296 F C 2.576 178.358 175.800 -0.030 0.000 1.087 296 F CA 1.139 59.180 58.000 0.068 0.000 1.340 296 F CB -0.850 38.186 39.000 0.061 0.000 1.031 296 F HN 0.248 nan 8.300 nan 0.000 0.500 297 Q N -1.194 118.639 119.800 0.056 0.000 2.378 297 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 297 Q C 0.279 175.954 176.000 -0.542 0.000 0.954 297 Q CA 0.993 56.655 55.803 -0.235 0.000 0.901 297 Q CB -0.156 28.379 28.738 -0.338 0.000 0.981 297 Q HN 0.535 nan 8.270 nan 0.000 0.483 298 H N -0.898 117.979 119.070 -0.322 0.000 2.492 298 H HA 0.194 4.750 4.556 -0.000 0.000 0.264 298 H C 0.978 176.238 175.328 -0.113 0.000 1.150 298 H CA -0.197 55.637 56.048 -0.357 0.000 0.962 298 H CB 0.358 29.555 29.762 -0.941 0.000 1.766 298 H HN 0.050 nan 8.280 nan 0.000 0.589 299 L N 0.293 121.543 121.223 0.045 0.000 2.127 299 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 299 L C 2.030 178.954 176.870 0.089 0.000 1.089 299 L CA 1.936 56.830 54.840 0.090 0.000 0.757 299 L CB -0.238 41.897 42.059 0.126 0.000 0.899 299 L HN 0.526 nan 8.230 nan 0.000 0.434 300 T N -4.752 109.858 114.554 0.095 0.000 2.995 300 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 300 T C 0.965 175.812 174.700 0.245 0.000 1.091 300 T CA 0.648 62.828 62.100 0.133 0.000 1.128 300 T CB -0.139 68.790 68.868 0.102 0.000 0.891 300 T HN 0.329 nan 8.240 nan 0.000 0.492 301 H N 1.343 120.497 119.070 0.140 0.000 2.596 301 H HA 0.261 4.817 4.556 -0.000 0.000 0.240 301 H C -2.970 172.502 175.328 0.241 0.000 1.406 301 H CA -1.513 54.692 56.048 0.261 0.000 1.504 301 H CB 1.716 31.628 29.762 0.251 0.000 1.688 301 H HN 0.095 nan 8.280 nan 0.000 0.546 302 P HA 0.136 nan 4.420 nan 0.000 0.214 302 P C -1.085 176.049 177.300 -0.276 0.000 1.807 302 P CA -0.119 62.955 63.100 -0.044 0.000 0.921 302 P CB -0.975 30.684 31.700 -0.069 0.000 1.835 303 Y N 1.686 121.999 120.300 0.020 0.000 2.646 303 Y HA 0.329 4.879 4.550 -0.000 0.000 0.334 303 Y C -1.922 173.918 175.900 -0.100 0.000 1.004 303 Y CA -3.002 55.017 58.100 -0.134 0.000 1.301 303 Y CB 1.128 39.406 38.460 -0.303 0.000 1.093 303 Y HN 0.068 nan 8.280 nan 0.000 0.530 304 P HA 0.032 nan 4.420 nan 0.000 0.268 304 P C 0.210 177.372 177.300 -0.229 0.000 1.204 304 P CA 0.049 62.803 63.100 -0.577 0.000 0.768 304 P CB 1.166 32.076 31.700 -1.317 0.000 0.842 305 S N 2.233 117.878 115.700 -0.091 0.000 2.606 305 S HA 0.034 4.503 4.470 -0.000 0.000 0.257 305 S C 1.278 175.817 174.600 -0.102 0.000 1.327 305 S CA -0.266 57.911 58.200 -0.039 0.000 0.984 305 S CB 0.411 63.622 63.200 0.019 0.000 0.941 305 S HN 0.379 nan 8.310 nan 0.000 0.576 306 E N 0.655 120.816 120.200 -0.064 0.000 2.077 306 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 306 E C 1.942 178.492 176.600 -0.084 0.000 0.989 306 E CA 1.647 58.003 56.400 -0.074 0.000 0.800 306 E CB -0.562 29.111 29.700 -0.045 0.000 0.746 306 E HN 0.866 nan 8.360 nan 0.000 0.452 307 E N 1.267 121.430 120.200 -0.061 0.000 2.077 307 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 307 E C 1.997 178.542 176.600 -0.092 0.000 0.989 307 E CA 1.401 57.767 56.400 -0.057 0.000 0.800 307 E CB -0.117 29.569 29.700 -0.025 0.000 0.746 307 E HN 0.255 nan 8.360 nan 0.000 0.452 308 Q N 0.048 119.774 119.800 -0.123 0.000 2.084 308 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 308 Q C 2.189 177.983 176.000 -0.343 0.000 0.978 308 Q CA 1.753 57.425 55.803 -0.220 0.000 0.844 308 Q CB -0.107 28.470 28.738 -0.268 0.000 0.898 308 Q HN 0.212 nan 8.270 nan 0.000 0.426 309 K N 0.685 120.884 120.400 -0.334 0.000 2.063 309 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 309 K C 2.043 178.520 176.600 -0.205 0.000 1.048 309 K CA 1.043 57.145 56.287 -0.309 0.000 0.928 309 K CB -0.051 32.308 32.500 -0.235 0.000 0.713 309 K HN 0.075 nan 8.250 nan 0.000 0.442 310 K N 0.689 120.999 120.400 -0.150 0.000 2.063 310 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 310 K C 2.334 178.871 176.600 -0.106 0.000 1.048 310 K CA 1.503 57.726 56.287 -0.106 0.000 0.928 310 K CB -0.027 32.427 32.500 -0.077 0.000 0.713 310 K HN 0.027 nan 8.250 nan 0.000 0.442 311 Q N 1.121 120.853 119.800 -0.113 0.000 2.079 311 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 311 Q C 1.919 177.851 176.000 -0.115 0.000 0.974 311 Q CA 1.288 57.036 55.803 -0.091 0.000 0.840 311 Q CB -0.161 28.539 28.738 -0.064 0.000 0.898 311 Q HN 0.261 nan 8.270 nan 0.000 0.430 312 L N -0.340 120.773 121.223 -0.184 0.000 2.083 312 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 312 L C 2.334 179.103 176.870 -0.167 0.000 1.083 312 L CA 1.049 55.770 54.840 -0.198 0.000 0.752 312 L CB -0.727 41.150 42.059 -0.302 0.000 0.899 312 L HN 0.271 nan 8.230 nan 0.000 0.433 313 A N -0.484 122.243 122.820 -0.156 0.000 1.883 313 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 313 A C 2.268 179.784 177.584 -0.113 0.000 1.186 313 A CA 2.009 53.965 52.037 -0.136 0.000 0.624 313 A CB -0.623 18.310 19.000 -0.113 0.000 0.822 313 A HN 0.481 nan 8.150 nan 0.000 0.444 314 Q N -0.780 118.965 119.800 -0.092 0.000 2.084 314 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 314 Q C 1.322 177.281 176.000 -0.068 0.000 0.978 314 Q CA 1.900 57.662 55.803 -0.069 0.000 0.844 314 Q CB -0.135 28.571 28.738 -0.054 0.000 0.898 314 Q HN 0.615 nan 8.270 nan 0.000 0.426 315 D N -0.742 119.613 120.400 -0.075 0.000 2.149 315 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 315 D C 1.919 178.169 176.300 -0.083 0.000 0.972 315 D CA 1.876 55.838 54.000 -0.064 0.000 0.835 315 D CB -0.210 40.560 40.800 -0.051 0.000 0.966 315 D HN 0.472 nan 8.370 nan 0.000 0.476 316 T N -3.576 110.904 114.554 -0.123 0.000 3.043 316 T HA 0.237 4.587 4.350 -0.000 0.000 0.263 316 T C 1.807 176.424 174.700 -0.138 0.000 1.094 316 T CA 0.927 62.931 62.100 -0.159 0.000 1.127 316 T CB 0.234 68.950 68.868 -0.254 0.000 0.905 316 T HN 0.197 nan 8.240 nan 0.000 0.490 317 G N 1.235 109.965 108.800 -0.117 0.000 2.179 317 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 317 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 317 G C -0.035 174.795 174.900 -0.116 0.000 0.977 317 G CA 0.330 45.373 45.100 -0.095 0.000 0.641 317 G HN 0.641 nan 8.290 nan 0.000 0.533 318 L N 0.857 121.976 121.223 -0.174 0.000 2.431 318 L HA 0.682 5.022 4.340 -0.000 0.000 0.260 318 L C 1.532 178.315 176.870 -0.144 0.000 1.098 318 L CA -0.431 54.286 54.840 -0.205 0.000 0.800 318 L CB 0.842 42.672 42.059 -0.381 0.000 1.210 318 L HN 0.326 nan 8.230 nan 0.000 0.465 319 T N -2.774 111.710 114.554 -0.116 0.000 2.828 319 T HA 0.212 4.562 4.350 -0.000 0.000 0.290 319 T C 1.381 176.033 174.700 -0.080 0.000 1.019 319 T CA -0.710 61.345 62.100 -0.076 0.000 1.031 319 T CB 0.837 69.680 68.868 -0.041 0.000 1.001 319 T HN 0.336 nan 8.240 nan 0.000 0.531 320 I N 0.899 121.432 120.570 -0.063 0.000 2.208 320 I HA -0.098 4.071 4.170 -0.000 0.000 0.245 320 I C 2.338 178.434 176.117 -0.035 0.000 1.097 320 I CA 1.231 62.494 61.300 -0.062 0.000 1.363 320 I CB -1.367 36.600 38.000 -0.055 0.000 1.051 320 I HN 0.623 nan 8.210 nan 0.000 0.413 321 L N 0.878 122.091 121.223 -0.016 0.000 2.083 321 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 321 L C 2.519 179.413 176.870 0.040 0.000 1.083 321 L CA 1.768 56.617 54.840 0.014 0.000 0.752 321 L CB -0.721 41.349 42.059 0.018 0.000 0.899 321 L HN 0.246 nan 8.230 nan 0.000 0.433 322 Q N -1.393 118.416 119.800 0.015 0.000 2.119 322 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 322 Q C 2.169 178.188 176.000 0.032 0.000 0.972 322 Q CA 1.771 57.588 55.803 0.024 0.000 0.847 322 Q CB -0.184 28.490 28.738 -0.106 0.000 0.903 322 Q HN 0.460 nan 8.270 nan 0.000 0.433 323 V N 1.362 121.266 119.914 -0.017 0.000 2.261 323 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 323 V C 1.982 178.228 176.094 0.253 0.000 1.047 323 V CA 2.029 64.370 62.300 0.067 0.000 1.015 323 V CB -0.703 31.097 31.823 -0.038 0.000 0.642 323 V HN 0.406 nan 8.190 nan 0.000 0.446 324 N N 0.783 119.560 118.700 0.128 0.000 2.104 324 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 324 N C 1.591 177.221 175.510 0.200 0.000 1.024 324 N CA 1.720 54.852 53.050 0.137 0.000 0.853 324 N CB -0.313 38.204 38.487 0.051 0.000 1.008 324 N HN 0.429 nan 8.380 nan 0.000 0.424 325 N N -0.677 118.128 118.700 0.175 0.000 2.188 325 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 325 N C 1.291 176.915 175.510 0.190 0.000 1.018 325 N CA 0.673 53.819 53.050 0.160 0.000 0.858 325 N CB -0.584 37.991 38.487 0.147 0.000 0.989 325 N HN 0.468 nan 8.380 nan 0.000 0.426 326 W N 0.607 121.956 121.300 0.082 0.000 2.358 326 W HA -0.054 4.606 4.660 0.000 0.000 0.303 326 W C 1.598 178.049 176.519 -0.115 0.000 1.208 326 W CA 1.041 58.390 57.345 0.007 0.000 1.274 326 W CB -0.429 29.005 29.460 -0.043 0.000 1.138 326 W HN -0.074 nan 8.180 nan 0.000 0.515 327 F N 0.012 120.110 119.950 0.247 0.000 2.206 327 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 327 F C 2.209 177.957 175.800 -0.087 0.000 1.090 327 F CA 1.452 59.501 58.000 0.081 0.000 1.323 327 F CB -0.729 38.325 39.000 0.090 0.000 1.028 327 F HN -0.213 nan 8.300 nan 0.000 0.492 328 I N 0.080 120.720 120.570 0.117 0.000 2.163 328 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 328 I C 2.012 178.085 176.117 -0.074 0.000 1.085 328 I CA 1.245 62.565 61.300 0.034 0.000 1.347 328 I CB -0.471 37.558 38.000 0.049 0.000 1.044 328 I HN 0.143 nan 8.210 nan 0.000 0.408 329 N N 0.926 119.535 118.700 -0.151 0.000 2.244 329 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 329 N C 1.859 177.154 175.510 -0.359 0.000 1.016 329 N CA 1.413 54.323 53.050 -0.234 0.000 0.866 329 N CB -0.241 38.103 38.487 -0.239 0.000 0.980 329 N HN 0.357 nan 8.380 nan 0.000 0.430 330 A N 1.647 124.133 122.820 -0.556 0.000 1.898 330 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 330 A C 2.271 179.666 177.584 -0.315 0.000 1.181 330 A CA 0.964 52.621 52.037 -0.633 0.000 0.620 330 A CB -0.325 18.057 19.000 -1.031 0.000 0.819 330 A HN 0.196 nan 8.150 nan 0.000 0.442 331 R N -0.698 119.678 120.500 -0.207 0.000 2.092 331 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 331 R C 2.439 178.686 176.300 -0.089 0.000 1.119 331 R CA 1.402 57.428 56.100 -0.123 0.000 0.970 331 R CB -0.280 29.958 30.300 -0.103 0.000 0.864 331 R HN 0.482 nan 8.270 nan 0.000 0.440 332 R N 0.235 120.679 120.500 -0.092 0.000 2.081 332 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 332 R C 2.367 178.622 176.300 -0.075 0.000 1.131 332 R CA 1.266 57.326 56.100 -0.067 0.000 0.960 332 R CB -0.199 30.062 30.300 -0.066 0.000 0.856 332 R HN 0.188 nan 8.270 nan 0.000 0.436 333 R N 0.484 120.915 120.500 -0.116 0.000 2.073 333 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 333 R C 2.339 178.599 176.300 -0.066 0.000 1.134 333 R CA 1.385 57.423 56.100 -0.103 0.000 0.952 333 R CB -0.402 29.806 30.300 -0.153 0.000 0.850 333 R HN 0.231 nan 8.270 nan 0.000 0.433 334 I N 0.682 121.212 120.570 -0.067 0.000 2.208 334 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 334 I C 2.269 178.380 176.117 -0.010 0.000 1.097 334 I CA 1.408 62.693 61.300 -0.024 0.000 1.363 334 I CB -0.201 37.788 38.000 -0.018 0.000 1.051 334 I HN 0.110 nan 8.210 nan 0.000 0.413 335 V N -0.881 119.023 119.914 -0.016 0.000 3.608 335 V HA 0.033 4.152 4.120 -0.000 0.000 0.269 335 V C 1.136 177.226 176.094 -0.006 0.000 1.245 335 V CA -0.231 62.067 62.300 -0.002 0.000 1.138 335 V CB -1.034 30.792 31.823 0.006 0.000 0.841 335 V HN 0.494 nan 8.190 nan 0.000 0.451 336 Q N 1.674 121.464 119.800 -0.016 0.000 2.395 336 Q HA 0.343 4.682 4.340 -0.000 0.000 0.271 336 Q C -1.980 174.014 176.000 -0.009 0.000 1.026 336 Q CA -1.255 54.539 55.803 -0.015 0.000 0.900 336 Q CB -0.692 28.030 28.738 -0.025 0.000 1.266 336 Q HN 0.391 nan 8.270 nan 0.000 0.430 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 337 P CB 0.000 31.698 31.700 -0.003 0.000 0.726