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 3h7x_1_E DATA FIRST_RESID 302 DATA SEQUENCE SHTLKTANSY TDVTVSNSTK KAIRESNQYT DHKFHQLDNR LDKLDTRVDK DATA SEQUENCE GLA 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 302 S HA 0.000 nan 4.470 nan 0.000 0.327 302 S C 0.000 174.601 174.600 0.002 0.000 1.055 302 S CA 0.000 58.202 58.200 0.003 0.000 1.107 302 S CB 0.000 63.201 63.200 0.002 0.000 0.593 303 H N 0.013 119.083 119.070 0.001 0.000 2.304 303 H HA 0.234 4.790 4.556 0.001 0.000 0.287 303 H C 1.939 177.266 175.328 -0.001 0.000 1.112 303 H CA 3.856 59.904 56.048 -0.001 0.000 1.200 303 H CB -1.094 28.666 29.762 -0.002 0.000 1.349 303 H HN 2.243 nan 8.280 nan 0.000 0.477 304 T N -2.280 112.274 114.554 0.001 0.000 5.111 304 T HA 0.462 4.813 4.350 0.001 0.000 0.256 304 T C 1.383 176.087 174.700 0.008 0.000 0.925 304 T CA 0.403 62.505 62.100 0.003 0.000 0.924 304 T CB -1.060 67.806 68.868 -0.002 0.000 0.719 304 T HN 0.347 nan 8.240 nan 0.000 0.384 305 L N 0.377 121.606 121.223 0.010 0.000 2.083 305 L HA -0.038 4.303 4.340 0.001 0.000 0.209 305 L C 2.806 179.688 176.870 0.021 0.000 1.083 305 L CA 1.410 56.259 54.840 0.015 0.000 0.752 305 L CB -0.055 42.012 42.059 0.012 0.000 0.899 305 L HN 0.383 nan 8.230 nan 0.000 0.433 306 K N -0.613 119.797 120.400 0.017 0.000 2.044 306 K HA -0.197 4.124 4.320 0.001 0.000 0.210 306 K C 2.109 178.727 176.600 0.029 0.000 1.049 306 K CA 2.065 58.364 56.287 0.021 0.000 0.927 306 K CB -0.450 32.059 32.500 0.015 0.000 0.713 306 K HN 0.329 nan 8.250 nan 0.000 0.443 307 T N 0.929 115.498 114.554 0.025 0.000 2.708 307 T HA -0.137 4.213 4.350 0.001 0.000 0.266 307 T C 1.950 176.686 174.700 0.060 0.000 1.037 307 T CA 1.404 63.524 62.100 0.033 0.000 1.146 307 T CB -0.228 68.646 68.868 0.010 0.000 0.865 307 T HN 0.352 nan 8.240 nan 0.000 0.435 308 A N 2.289 125.139 122.820 0.051 0.000 1.877 308 A HA -0.153 4.168 4.320 0.001 0.000 0.216 308 A C 2.231 179.885 177.584 0.117 0.000 1.186 308 A CA 1.678 53.763 52.037 0.080 0.000 0.620 308 A CB -0.746 18.283 19.000 0.048 0.000 0.822 308 A HN 0.377 nan 8.150 nan 0.000 0.443 309 N N -0.096 118.646 118.700 0.071 0.000 2.223 309 N HA -0.118 4.622 4.740 0.001 0.000 0.185 309 N C 1.971 177.513 175.510 0.054 0.000 1.016 309 N CA 1.607 54.689 53.050 0.054 0.000 0.863 309 N CB -0.315 38.192 38.487 0.032 0.000 0.983 309 N HN 0.566 nan 8.380 nan 0.000 0.429 310 S N -0.877 114.865 115.700 0.071 0.000 2.425 310 S HA -0.073 4.398 4.470 0.001 0.000 0.225 310 S C 1.969 176.624 174.600 0.091 0.000 1.024 310 S CA 0.021 58.258 58.200 0.061 0.000 0.951 310 S CB -0.437 62.795 63.200 0.054 0.000 0.796 310 S HN 0.368 nan 8.310 nan 0.000 0.498 311 Y N 2.777 123.076 120.300 -0.001 0.000 2.165 311 Y HA -0.110 4.441 4.550 0.001 0.000 0.286 311 Y C 2.461 178.360 175.900 -0.001 0.000 1.155 311 Y CA 2.224 60.323 58.100 -0.001 0.000 1.164 311 Y CB -1.053 37.407 38.460 -0.001 0.000 0.978 311 Y HN 0.295 nan 8.280 nan 0.000 0.513 312 T N 0.268 114.810 114.554 -0.020 0.000 2.684 312 T HA -0.188 4.163 4.350 0.001 0.000 0.267 312 T C 1.379 176.008 174.700 -0.118 0.000 1.036 312 T CA 1.701 63.741 62.100 -0.101 0.000 1.148 312 T CB -0.377 68.490 68.868 -0.001 0.000 0.863 312 T HN 0.377 nan 8.240 nan 0.000 0.436 313 D N 0.503 120.866 120.400 -0.062 0.000 2.144 313 D HA -0.043 4.598 4.640 0.001 0.000 0.199 313 D C 2.202 178.453 176.300 -0.081 0.000 0.984 313 D CA 0.528 54.495 54.000 -0.055 0.000 0.834 313 D CB -0.545 40.240 40.800 -0.025 0.000 0.955 313 D HN 0.171 nan 8.370 nan 0.000 0.465 314 V N 0.674 120.525 119.914 -0.105 0.000 2.358 314 V HA -0.201 3.920 4.120 0.001 0.000 0.246 314 V C 2.335 178.336 176.094 -0.156 0.000 1.047 314 V CA 1.916 64.152 62.300 -0.107 0.000 1.035 314 V CB -0.373 31.401 31.823 -0.082 0.000 0.658 314 V HN 0.247 nan 8.190 nan 0.000 0.452 315 T N -0.716 113.674 114.554 -0.274 0.000 2.851 315 T HA -0.106 4.244 4.350 0.001 0.000 0.262 315 T C 1.922 176.521 174.700 -0.168 0.000 1.043 315 T CA 1.409 63.337 62.100 -0.286 0.000 1.140 315 T CB -0.090 68.474 68.868 -0.508 0.000 0.872 315 T HN 0.250 nan 8.240 nan 0.000 0.446 316 V N 1.876 121.704 119.914 -0.144 0.000 2.287 316 V HA -0.194 3.927 4.120 0.001 0.000 0.248 316 V C 2.812 178.867 176.094 -0.065 0.000 1.053 316 V CA 2.158 64.406 62.300 -0.087 0.000 1.027 316 V CB -0.842 30.939 31.823 -0.069 0.000 0.646 316 V HN 0.587 nan 8.190 nan 0.000 0.447 317 S N 0.469 116.131 115.700 -0.064 0.000 2.382 317 S HA -0.210 4.261 4.470 0.001 0.000 0.228 317 S C 1.814 176.389 174.600 -0.042 0.000 1.027 317 S CA 1.807 59.980 58.200 -0.045 0.000 0.991 317 S CB -0.510 62.666 63.200 -0.039 0.000 0.823 317 S HN 0.639 nan 8.310 nan 0.000 0.469 318 N N 1.215 119.883 118.700 -0.053 0.000 2.309 318 N HA 0.000 4.741 4.740 0.001 0.000 0.182 318 N C 1.839 177.326 175.510 -0.039 0.000 1.018 318 N CA 1.219 54.243 53.050 -0.043 0.000 0.876 318 N CB -0.651 37.808 38.487 -0.048 0.000 0.972 318 N HN 0.555 nan 8.380 nan 0.000 0.434 319 S N -0.686 114.986 115.700 -0.047 0.000 2.414 319 S HA -0.006 4.465 4.470 0.001 0.000 0.227 319 S C 1.726 176.309 174.600 -0.028 0.000 1.022 319 S CA 1.094 59.271 58.200 -0.038 0.000 0.958 319 S CB -0.275 62.897 63.200 -0.046 0.000 0.797 319 S HN 0.242 nan 8.310 nan 0.000 0.493 320 T N 2.381 116.918 114.554 -0.028 0.000 2.777 320 T HA 0.019 4.369 4.350 0.001 0.000 0.266 320 T C 1.801 176.491 174.700 -0.016 0.000 1.040 320 T CA 1.052 63.139 62.100 -0.021 0.000 1.141 320 T CB -0.176 68.679 68.868 -0.021 0.000 0.868 320 T HN 0.426 nan 8.240 nan 0.000 0.444 321 K N 1.156 121.546 120.400 -0.017 0.000 2.063 321 K HA -0.134 4.186 4.320 0.001 0.000 0.208 321 K C 2.391 178.985 176.600 -0.009 0.000 1.048 321 K CA 1.203 57.483 56.287 -0.012 0.000 0.928 321 K CB -0.179 32.313 32.500 -0.013 0.000 0.713 321 K HN 0.299 nan 8.250 nan 0.000 0.442 322 K N 1.047 121.440 120.400 -0.012 0.000 2.025 322 K HA -0.105 4.215 4.320 0.001 0.000 0.207 322 K C 2.220 178.816 176.600 -0.006 0.000 1.049 322 K CA 1.158 57.440 56.287 -0.008 0.000 0.933 322 K CB -0.151 32.342 32.500 -0.012 0.000 0.714 322 K HN 0.080 nan 8.250 nan 0.000 0.438 323 A N 1.781 124.595 122.820 -0.010 0.000 1.903 323 A HA -0.219 4.102 4.320 0.001 0.000 0.219 323 A C 2.124 179.708 177.584 -0.001 0.000 1.191 323 A CA 2.045 54.077 52.037 -0.009 0.000 0.638 323 A CB -0.775 18.217 19.000 -0.013 0.000 0.823 323 A HN 0.413 nan 8.150 nan 0.000 0.451 324 I N -1.261 119.309 120.570 0.000 0.000 2.202 324 I HA -0.246 3.924 4.170 0.001 0.000 0.242 324 I C 2.769 178.894 176.117 0.013 0.000 1.091 324 I CA 1.526 62.829 61.300 0.005 0.000 1.368 324 I CB -0.484 37.516 38.000 0.000 0.000 1.058 324 I HN 0.308 nan 8.210 nan 0.000 0.410 325 R N 0.825 121.331 120.500 0.010 0.000 2.096 325 R HA -0.154 4.186 4.340 0.001 0.000 0.235 325 R C 2.115 178.432 176.300 0.028 0.000 1.127 325 R CA 1.317 57.426 56.100 0.015 0.000 0.968 325 R CB -0.286 30.019 30.300 0.008 0.000 0.861 325 R HN 0.484 nan 8.270 nan 0.000 0.440 326 E N 0.399 120.615 120.200 0.026 0.000 2.076 326 E HA -0.114 4.237 4.350 0.001 0.000 0.190 326 E C 2.160 178.803 176.600 0.072 0.000 0.979 326 E CA 1.333 57.756 56.400 0.038 0.000 0.807 326 E CB 0.015 29.726 29.700 0.018 0.000 0.761 326 E HN 0.315 nan 8.360 nan 0.000 0.454 327 S N 1.506 117.240 115.700 0.057 0.000 2.382 327 S HA -0.149 4.322 4.470 0.001 0.000 0.228 327 S C 1.685 176.364 174.600 0.132 0.000 1.027 327 S CA 1.214 59.468 58.200 0.090 0.000 0.991 327 S CB -0.226 63.001 63.200 0.045 0.000 0.823 327 S HN 0.105 nan 8.310 nan 0.000 0.469 328 N N 1.578 120.326 118.700 0.081 0.000 2.216 328 N HA -0.045 4.695 4.740 0.001 0.000 0.183 328 N C 1.837 177.391 175.510 0.073 0.000 1.017 328 N CA 1.306 54.393 53.050 0.061 0.000 0.861 328 N CB -0.741 37.760 38.487 0.024 0.000 0.986 328 N HN 0.717 nan 8.380 nan 0.000 0.428 329 Q N -0.373 119.477 119.800 0.083 0.000 2.096 329 Q HA -0.219 4.121 4.340 0.001 0.000 0.204 329 Q C 1.756 177.847 176.000 0.152 0.000 0.982 329 Q CA 1.363 57.224 55.803 0.096 0.000 0.850 329 Q CB -0.217 28.567 28.738 0.076 0.000 0.901 329 Q HN 0.481 nan 8.270 nan 0.000 0.422 330 Y N 0.645 120.987 120.300 0.070 0.000 2.333 330 Y HA -0.162 4.389 4.550 0.001 0.000 0.290 330 Y C 2.149 178.134 175.900 0.141 0.000 1.144 330 Y CA 1.879 60.047 58.100 0.112 0.000 1.228 330 Y CB -0.223 38.281 38.460 0.074 0.000 0.985 330 Y HN 0.087 nan 8.280 nan 0.000 0.542 331 T N -0.097 114.550 114.554 0.155 0.000 2.770 331 T HA -0.135 4.215 4.350 0.001 0.000 0.263 331 T C 1.317 176.049 174.700 0.055 0.000 1.039 331 T CA 1.483 63.632 62.100 0.081 0.000 1.142 331 T CB -0.280 68.642 68.868 0.090 0.000 0.868 331 T HN 0.317 nan 8.240 nan 0.000 0.435 332 D N 0.282 120.719 120.400 0.062 0.000 2.133 332 D HA -0.137 4.504 4.640 0.001 0.000 0.195 332 D C 1.834 178.278 176.300 0.239 0.000 0.997 332 D CA 1.288 55.357 54.000 0.115 0.000 0.840 332 D CB -0.503 40.355 40.800 0.097 0.000 0.947 332 D HN 0.489 nan 8.370 nan 0.000 0.452 333 H N 0.735 119.833 119.070 0.046 0.000 2.352 333 H HA -0.067 4.489 4.556 0.001 0.000 0.299 333 H C 1.667 176.985 175.328 -0.016 0.000 1.097 333 H CA 1.732 57.770 56.048 -0.018 0.000 1.311 333 H CB 0.253 29.940 29.762 -0.126 0.000 1.377 333 H HN -0.169 nan 8.280 nan 0.000 0.504 334 K N -0.010 120.210 120.400 -0.299 0.000 2.076 334 K HA -0.059 4.261 4.320 0.001 0.000 0.204 334 K C 2.203 178.748 176.600 -0.092 0.000 1.051 334 K CA 1.041 57.135 56.287 -0.321 0.000 0.949 334 K CB -0.970 31.377 32.500 -0.254 0.000 0.726 334 K HN 0.399 nan 8.250 nan 0.000 0.443 335 F N 1.101 120.980 119.950 -0.118 0.000 2.171 335 F HA -0.229 4.299 4.527 0.001 0.000 0.300 335 F C 2.306 178.070 175.800 -0.061 0.000 1.090 335 F CA 1.587 59.543 58.000 -0.073 0.000 1.293 335 F CB -0.034 38.936 39.000 -0.049 0.000 1.013 335 F HN 0.196 nan 8.300 nan 0.000 0.486 336 H N 0.532 119.596 119.070 -0.010 0.000 2.363 336 H HA -0.092 4.464 4.556 0.001 0.000 0.301 336 H C 2.134 177.349 175.328 -0.188 0.000 1.074 336 H CA 2.015 58.019 56.048 -0.074 0.000 1.354 336 H CB -0.172 29.603 29.762 0.021 0.000 1.397 336 H HN 0.463 nan 8.280 nan 0.000 0.516 337 Q N 0.105 119.883 119.800 -0.038 0.000 2.096 337 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 337 Q C 2.644 178.564 176.000 -0.134 0.000 0.982 337 Q CA 1.212 56.951 55.803 -0.106 0.000 0.850 337 Q CB 0.028 28.649 28.738 -0.194 0.000 0.901 337 Q HN 0.410 nan 8.270 nan 0.000 0.422 338 L N 0.293 121.399 121.223 -0.195 0.000 2.072 338 L HA -0.183 4.158 4.340 0.001 0.000 0.205 338 L C 2.034 178.729 176.870 -0.291 0.000 1.079 338 L CA 0.993 55.700 54.840 -0.223 0.000 0.752 338 L CB -0.327 41.594 42.059 -0.230 0.000 0.906 338 L HN 0.183 nan 8.230 nan 0.000 0.436 339 D N 0.236 120.353 120.400 -0.472 0.000 2.106 339 D HA -0.219 4.422 4.640 0.001 0.000 0.191 339 D C 1.903 178.065 176.300 -0.230 0.000 0.997 339 D CA 1.334 55.066 54.000 -0.445 0.000 0.834 339 D CB -0.037 40.389 40.800 -0.624 0.000 0.956 339 D HN 0.118 nan 8.370 nan 0.000 0.448 340 N N -0.198 118.410 118.700 -0.153 0.000 2.137 340 N HA -0.121 4.619 4.740 0.001 0.000 0.190 340 N C 1.729 177.196 175.510 -0.072 0.000 1.017 340 N CA 0.681 53.689 53.050 -0.071 0.000 0.859 340 N CB -0.095 38.384 38.487 -0.012 0.000 1.002 340 N HN 0.163 nan 8.380 nan 0.000 0.428 341 R N -0.045 120.401 120.500 -0.090 0.000 2.090 341 R HA 0.097 4.438 4.340 0.001 0.000 0.228 341 R C 2.088 178.343 176.300 -0.076 0.000 1.110 341 R CA 0.591 56.647 56.100 -0.074 0.000 0.973 341 R CB -0.185 30.071 30.300 -0.075 0.000 0.869 341 R HN 0.213 nan 8.270 nan 0.000 0.440 342 L N 0.549 121.711 121.223 -0.102 0.000 2.046 342 L HA -0.225 4.115 4.340 0.001 0.000 0.208 342 L C 1.686 178.512 176.870 -0.073 0.000 1.077 342 L CA 1.249 56.033 54.840 -0.092 0.000 0.747 342 L CB -0.419 41.568 42.059 -0.120 0.000 0.896 342 L HN 0.236 nan 8.230 nan 0.000 0.432 343 D N 0.190 120.543 120.400 -0.077 0.000 2.106 343 D HA -0.203 4.438 4.640 0.001 0.000 0.191 343 D C 2.125 178.401 176.300 -0.040 0.000 0.997 343 D CA 1.205 55.172 54.000 -0.055 0.000 0.834 343 D CB -0.165 40.604 40.800 -0.051 0.000 0.956 343 D HN 0.217 nan 8.370 nan 0.000 0.448 344 K N 0.550 120.927 120.400 -0.038 0.000 2.113 344 K HA -0.120 4.200 4.320 0.001 0.000 0.208 344 K C 2.337 178.920 176.600 -0.028 0.000 1.047 344 K CA 0.313 56.583 56.287 -0.029 0.000 0.928 344 K CB -0.485 31.999 32.500 -0.026 0.000 0.716 344 K HN 0.269 nan 8.250 nan 0.000 0.446 345 L N 1.081 122.283 121.223 -0.034 0.000 2.109 345 L HA -0.148 4.192 4.340 0.001 0.000 0.207 345 L C 2.033 178.887 176.870 -0.027 0.000 1.086 345 L CA 1.279 56.101 54.840 -0.030 0.000 0.760 345 L CB -0.166 41.873 42.059 -0.034 0.000 0.910 345 L HN 0.080 nan 8.230 nan 0.000 0.437 346 D N -1.075 119.307 120.400 -0.030 0.000 2.178 346 D HA -0.190 4.451 4.640 0.001 0.000 0.202 346 D C 2.024 178.312 176.300 -0.021 0.000 0.974 346 D CA 1.440 55.424 54.000 -0.026 0.000 0.841 346 D CB 0.263 41.045 40.800 -0.030 0.000 0.953 346 D HN 0.227 nan 8.370 nan 0.000 0.478 347 T N -0.655 113.887 114.554 -0.020 0.000 2.732 347 T HA -0.064 4.287 4.350 0.001 0.000 0.261 347 T C 1.968 176.660 174.700 -0.014 0.000 1.040 347 T CA 0.853 62.943 62.100 -0.016 0.000 1.145 347 T CB 0.037 68.896 68.868 -0.015 0.000 0.866 347 T HN 0.035 nan 8.240 nan 0.000 0.427 348 R N 0.028 120.519 120.500 -0.014 0.000 2.196 348 R HA -0.171 4.169 4.340 0.001 0.000 0.244 348 R C 2.349 178.641 176.300 -0.012 0.000 1.121 348 R CA 2.274 58.366 56.100 -0.013 0.000 0.930 348 R CB -1.141 29.150 30.300 -0.014 0.000 0.890 348 R HN 0.287 nan 8.270 nan 0.000 0.435 349 V N 1.395 121.301 119.914 -0.014 0.000 2.324 349 V HA -0.275 3.845 4.120 0.001 0.000 0.250 349 V C 1.778 177.865 176.094 -0.011 0.000 1.060 349 V CA 2.072 64.364 62.300 -0.012 0.000 1.042 349 V CB -0.471 31.344 31.823 -0.014 0.000 0.650 349 V HN 0.387 nan 8.190 nan 0.000 0.450 350 D N -0.280 120.114 120.400 -0.011 0.000 2.144 350 D HA -0.144 4.497 4.640 0.001 0.000 0.200 350 D C 2.214 178.509 176.300 -0.008 0.000 0.978 350 D CA 1.242 55.236 54.000 -0.009 0.000 0.833 350 D CB -0.037 40.757 40.800 -0.010 0.000 0.961 350 D HN 0.497 nan 8.370 nan 0.000 0.470 351 K N 0.372 120.767 120.400 -0.008 0.000 2.021 351 K HA 0.029 4.350 4.320 0.001 0.000 0.205 351 K C 2.160 178.756 176.600 -0.006 0.000 1.047 351 K CA 0.950 57.233 56.287 -0.007 0.000 0.943 351 K CB -0.383 32.113 32.500 -0.007 0.000 0.725 351 K HN 0.003 nan 8.250 nan 0.000 0.439 352 G N 1.513 110.309 108.800 -0.007 0.000 2.601 352 G HA2 -0.176 3.784 3.960 0.001 0.000 0.214 352 G HA3 -0.176 3.784 3.960 0.001 0.000 0.214 352 G C 0.206 175.102 174.900 -0.006 0.000 1.132 352 G CA 0.146 45.242 45.100 -0.007 0.000 0.761 352 G HN 0.071 nan 8.290 nan 0.000 0.550 353 L N 1.368 122.587 121.223 -0.006 0.000 2.356 353 L HA 0.677 5.018 4.340 0.001 0.000 0.282 353 L C 0.390 177.257 176.870 -0.005 0.000 1.132 353 L CA -0.340 54.497 54.840 -0.006 0.000 0.923 353 L CB 0.180 42.235 42.059 -0.006 0.000 1.278 353 L HN 0.112 nan 8.230 nan 0.000 0.436 354 A N 0.000 122.818 122.820 -0.004 0.000 0.000 354 A HA 0.000 4.321 4.320 0.001 0.000 0.000 354 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 354 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 354 A HN 0.000 nan 8.150 nan 0.000 0.000