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 3hph_1_G DATA FIRST_RESID 353 DATA SEQUENCE QRIHAEIKNS LKIDNLDVNR CIEALDELAX XXXXXXXXXX XXXMITTLKK DATA SEQUENCE IRRFKVSQVI MEKSTMLY 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 353 Q HA 0.000 nan 4.340 nan 0.000 0.214 353 Q C 0.000 176.048 176.000 0.080 0.000 1.003 353 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 353 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 354 R N 0.579 121.109 120.500 0.050 0.000 2.127 354 R HA 0.498 4.839 4.340 0.001 0.000 0.217 354 R C 2.233 178.556 176.300 0.039 0.000 1.074 354 R CA 1.357 57.480 56.100 0.037 0.000 0.991 354 R CB -0.711 29.601 30.300 0.021 0.000 0.895 354 R HN 0.718 nan 8.270 nan 0.000 0.450 355 I N -0.172 120.428 120.570 0.050 0.000 2.546 355 I HA -0.161 4.010 4.170 0.001 0.000 0.255 355 I C 2.548 178.712 176.117 0.078 0.000 1.163 355 I CA 1.083 62.412 61.300 0.048 0.000 1.457 355 I CB -0.236 37.788 38.000 0.041 0.000 1.092 355 I HN 0.554 nan 8.210 nan 0.000 0.434 356 H N 0.985 120.048 119.070 -0.012 0.000 2.299 356 H HA -0.141 4.416 4.556 0.001 0.000 0.302 356 H C 2.258 177.573 175.328 -0.021 0.000 1.078 356 H CA 1.440 57.478 56.048 -0.016 0.000 1.323 356 H CB 0.288 30.042 29.762 -0.013 0.000 1.381 356 H HN 0.334 nan 8.280 nan 0.000 0.498 357 A N 0.950 123.722 122.820 -0.081 0.000 2.125 357 A HA -0.127 4.194 4.320 0.001 0.000 0.219 357 A C 2.199 179.720 177.584 -0.105 0.000 1.156 357 A CA 1.189 53.144 52.037 -0.138 0.000 0.671 357 A CB -0.196 18.771 19.000 -0.054 0.000 0.794 357 A HN 0.468 nan 8.150 nan 0.000 0.459 358 E N 0.054 120.217 120.200 -0.061 0.000 2.046 358 E HA -0.097 4.253 4.350 0.001 0.000 0.190 358 E C 1.979 178.540 176.600 -0.064 0.000 0.982 358 E CA 0.978 57.351 56.400 -0.045 0.000 0.800 358 E CB -0.318 29.373 29.700 -0.016 0.000 0.756 358 E HN 0.736 nan 8.360 nan 0.000 0.449 359 I N 1.098 121.624 120.570 -0.075 0.000 2.142 359 I HA -0.296 3.874 4.170 0.001 0.000 0.240 359 I C 2.475 178.501 176.117 -0.151 0.000 1.078 359 I CA 1.238 62.482 61.300 -0.094 0.000 1.343 359 I CB -0.260 37.703 38.000 -0.062 0.000 1.046 359 I HN 0.012 nan 8.210 nan 0.000 0.405 360 K N 0.654 120.924 120.400 -0.216 0.000 2.020 360 K HA -0.198 4.122 4.320 0.001 0.000 0.212 360 K C 1.972 178.486 176.600 -0.144 0.000 1.050 360 K CA 1.727 57.881 56.287 -0.223 0.000 0.929 360 K CB -0.262 32.055 32.500 -0.306 0.000 0.714 360 K HN 0.339 nan 8.250 nan 0.000 0.443 361 N N 0.337 118.969 118.700 -0.114 0.000 2.270 361 N HA -0.096 4.644 4.740 0.001 0.000 0.181 361 N C 1.699 177.178 175.510 -0.052 0.000 1.016 361 N CA 1.424 54.431 53.050 -0.072 0.000 0.870 361 N CB 0.037 38.490 38.487 -0.056 0.000 0.979 361 N HN 0.210 nan 8.380 nan 0.000 0.431 362 S N 0.060 115.727 115.700 -0.055 0.000 2.561 362 S HA 0.099 4.570 4.470 0.001 0.000 0.225 362 S C 1.436 176.020 174.600 -0.028 0.000 0.977 362 S CA 0.213 58.394 58.200 -0.030 0.000 0.926 362 S CB -0.114 63.072 63.200 -0.024 0.000 0.769 362 S HN 0.212 nan 8.310 nan 0.000 0.533 363 L N 0.275 121.453 121.223 -0.075 0.000 2.910 363 L HA 0.361 4.702 4.340 0.001 0.000 0.252 363 L C -0.019 176.827 176.870 -0.039 0.000 1.195 363 L CA -0.268 54.508 54.840 -0.107 0.000 1.003 363 L CB 0.077 41.934 42.059 -0.337 0.000 1.328 363 L HN 0.086 nan 8.230 nan 0.000 0.540 364 K N 0.384 120.776 120.400 -0.014 0.000 2.379 364 K HA 0.110 4.431 4.320 0.001 0.000 0.284 364 K C 0.870 177.498 176.600 0.046 0.000 1.044 364 K CA -0.270 56.021 56.287 0.007 0.000 0.974 364 K CB 1.690 34.186 32.500 -0.006 0.000 0.962 364 K HN -0.031 nan 8.250 nan 0.000 0.474 365 I N 2.488 123.093 120.570 0.060 0.000 2.439 365 I HA -0.236 3.934 4.170 0.001 0.000 0.251 365 I C 1.620 177.767 176.117 0.050 0.000 1.139 365 I CA 1.373 62.721 61.300 0.081 0.000 1.438 365 I CB -0.201 37.848 38.000 0.082 0.000 1.085 365 I HN 0.669 nan 8.210 nan 0.000 0.427 366 D N -1.037 119.383 120.400 0.032 0.000 2.349 366 D HA -0.083 4.557 4.640 0.001 0.000 0.224 366 D C 0.748 177.060 176.300 0.020 0.000 1.029 366 D CA 0.397 54.410 54.000 0.022 0.000 0.879 366 D CB -0.422 40.387 40.800 0.015 0.000 0.906 366 D HN 0.271 nan 8.370 nan 0.000 0.528 367 N N 0.439 119.154 118.700 0.026 0.000 2.622 367 N HA 0.119 4.859 4.740 0.001 0.000 0.293 367 N C -0.819 174.709 175.510 0.030 0.000 1.788 367 N CA -0.244 52.819 53.050 0.021 0.000 0.860 367 N CB 0.596 39.090 38.487 0.012 0.000 1.388 367 N HN 0.059 nan 8.380 nan 0.000 0.496 368 L N 0.744 121.995 121.223 0.047 0.000 2.490 368 L HA 0.139 4.480 4.340 0.001 0.000 0.274 368 L C 0.288 177.189 176.870 0.052 0.000 1.201 368 L CA 0.575 55.458 54.840 0.070 0.000 0.869 368 L CB 0.392 42.509 42.059 0.097 0.000 1.123 368 L HN 0.094 nan 8.230 nan 0.000 0.484 369 D N 1.853 122.285 120.400 0.053 0.000 2.358 369 D HA 0.200 4.841 4.640 0.001 0.000 0.253 369 D C 0.554 176.884 176.300 0.050 0.000 1.288 369 D CA -0.424 53.599 54.000 0.039 0.000 0.950 369 D CB 1.579 42.391 40.800 0.021 0.000 1.197 369 D HN 0.217 nan 8.370 nan 0.000 0.550 370 V N 2.376 122.327 119.914 0.061 0.000 2.270 370 V HA -0.153 3.968 4.120 0.001 0.000 0.245 370 V C 1.975 178.096 176.094 0.046 0.000 1.043 370 V CA 1.023 63.366 62.300 0.072 0.000 1.014 370 V CB -0.693 31.172 31.823 0.070 0.000 0.645 370 V HN 0.421 nan 8.190 nan 0.000 0.447 371 N N 1.140 119.860 118.700 0.033 0.000 2.021 371 N HA -0.289 4.451 4.740 0.001 0.000 0.198 371 N C 2.107 177.628 175.510 0.020 0.000 1.041 371 N CA 2.508 55.572 53.050 0.024 0.000 0.862 371 N CB -0.538 37.960 38.487 0.018 0.000 1.048 371 N HN 0.530 nan 8.380 nan 0.000 0.427 372 R N 0.932 121.442 120.500 0.016 0.000 2.170 372 R HA -0.125 4.216 4.340 0.001 0.000 0.242 372 R C 2.449 178.752 176.300 0.006 0.000 1.145 372 R CA 1.167 57.273 56.100 0.009 0.000 0.984 372 R CB -0.432 29.871 30.300 0.005 0.000 0.869 372 R HN 0.340 nan 8.270 nan 0.000 0.455 373 C N -0.043 119.264 119.300 0.011 0.000 2.486 373 C HA 0.055 4.515 4.460 0.001 0.000 0.279 373 C C 2.456 177.453 174.990 0.013 0.000 1.302 373 C CA 0.139 59.160 59.018 0.004 0.000 1.720 373 C CB -0.790 26.953 27.740 0.005 0.000 2.030 373 C HN 0.542 nan 8.230 nan 0.000 0.490 374 I N 1.576 122.159 120.570 0.022 0.000 2.163 374 I HA -0.153 4.017 4.170 0.001 0.000 0.243 374 I C 2.112 178.239 176.117 0.017 0.000 1.085 374 I CA 1.547 62.861 61.300 0.023 0.000 1.347 374 I CB -0.473 37.542 38.000 0.026 0.000 1.044 374 I HN 0.303 nan 8.210 nan 0.000 0.408 375 E N 0.637 120.846 120.200 0.014 0.000 2.533 375 E HA -0.073 4.278 4.350 0.001 0.000 0.203 375 E C 1.562 178.168 176.600 0.010 0.000 1.101 375 E CA 0.849 57.256 56.400 0.011 0.000 0.894 375 E CB -0.335 29.371 29.700 0.009 0.000 0.843 375 E HN 0.592 nan 8.360 nan 0.000 0.552 376 A N -0.276 122.551 122.820 0.011 0.000 1.975 376 A HA 0.196 4.516 4.320 0.001 0.000 0.197 376 A C 2.017 179.612 177.584 0.018 0.000 1.537 376 A CA -0.219 51.826 52.037 0.013 0.000 0.972 376 A CB -0.090 18.914 19.000 0.008 0.000 1.019 376 A HN 0.161 nan 8.150 nan 0.000 0.488 377 L N 0.088 121.322 121.223 0.019 0.000 2.093 377 L HA -0.121 4.219 4.340 0.001 0.000 0.208 377 L C 1.756 178.639 176.870 0.021 0.000 1.085 377 L CA 1.283 56.137 54.840 0.023 0.000 0.755 377 L CB -0.578 41.497 42.059 0.026 0.000 0.904 377 L HN 0.246 nan 8.230 nan 0.000 0.435 378 D N 0.221 120.632 120.400 0.019 0.000 2.117 378 D HA -0.195 4.445 4.640 0.001 0.000 0.197 378 D C 1.761 178.069 176.300 0.014 0.000 0.987 378 D CA 1.083 55.092 54.000 0.016 0.000 0.829 378 D CB -0.050 40.758 40.800 0.014 0.000 0.961 378 D HN 0.276 nan 8.370 nan 0.000 0.460 379 E N -0.212 119.996 120.200 0.013 0.000 2.335 379 E HA -0.022 4.328 4.350 0.001 0.000 0.191 379 E C 0.615 177.223 176.600 0.013 0.000 1.150 379 E CA -0.083 56.324 56.400 0.012 0.000 1.001 379 E CB 0.041 29.748 29.700 0.011 0.000 1.127 379 E HN 0.062 nan 8.360 nan 0.000 0.462 380 L N -0.785 120.447 121.223 0.014 0.000 3.086 380 L HA 0.362 4.703 4.340 0.001 0.000 0.274 380 L C 0.205 177.081 176.870 0.011 0.000 1.184 380 L CA 0.113 54.961 54.840 0.013 0.000 1.002 380 L CB 0.816 42.887 42.059 0.019 0.000 1.383 380 L HN 0.029 nan 8.230 nan 0.000 0.582 397 I N 2.525 123.058 120.570 -0.063 0.000 2.381 397 I HA -0.298 3.873 4.170 0.001 0.000 0.255 397 I C 2.077 178.253 176.117 0.098 0.000 1.140 397 I CA 2.246 63.570 61.300 0.040 0.000 1.404 397 I CB -0.844 37.172 38.000 0.026 0.000 1.075 397 I HN 0.679 nan 8.210 nan 0.000 0.433 398 T N -1.716 112.871 114.554 0.055 0.000 2.649 398 T HA -0.292 4.059 4.350 0.001 0.000 0.268 398 T C 1.760 176.499 174.700 0.064 0.000 1.036 398 T CA 2.335 64.472 62.100 0.061 0.000 1.157 398 T CB -1.246 67.645 68.868 0.039 0.000 0.861 398 T HN 0.338 nan 8.240 nan 0.000 0.445 399 T N 2.549 117.155 114.554 0.087 0.000 2.708 399 T HA 0.100 4.451 4.350 0.001 0.000 0.266 399 T C 1.993 176.719 174.700 0.045 0.000 1.037 399 T CA 1.344 63.493 62.100 0.082 0.000 1.146 399 T CB -0.580 68.395 68.868 0.179 0.000 0.865 399 T HN 0.308 nan 8.240 nan 0.000 0.435 400 L N 0.500 121.770 121.223 0.078 0.000 2.191 400 L HA -0.069 4.271 4.340 0.001 0.000 0.212 400 L C 2.695 179.584 176.870 0.032 0.000 1.103 400 L CA 1.212 56.102 54.840 0.085 0.000 0.769 400 L CB -0.400 41.750 42.059 0.152 0.000 0.908 400 L HN 0.211 nan 8.230 nan 0.000 0.438 401 K N 0.137 120.537 120.400 -0.002 0.000 2.167 401 K HA -0.148 4.172 4.320 0.001 0.000 0.203 401 K C 2.241 178.760 176.600 -0.135 0.000 1.052 401 K CA 0.648 56.799 56.287 -0.226 0.000 0.956 401 K CB 0.173 32.524 32.500 -0.249 0.000 0.735 401 K HN 0.082 nan 8.250 nan 0.000 0.451 402 K N 1.449 121.817 120.400 -0.054 0.000 2.025 402 K HA -0.132 4.188 4.320 0.001 0.000 0.207 402 K C 2.001 178.590 176.600 -0.019 0.000 1.049 402 K CA 1.632 57.899 56.287 -0.032 0.000 0.933 402 K CB -0.161 32.328 32.500 -0.020 0.000 0.714 402 K HN 0.322 nan 8.250 nan 0.000 0.438 403 I N -2.136 118.411 120.570 -0.037 0.000 3.428 403 I HA -0.025 4.145 4.170 0.001 0.000 0.286 403 I C 1.788 177.931 176.117 0.042 0.000 1.287 403 I CA 0.327 61.612 61.300 -0.025 0.000 1.396 403 I CB -0.107 37.810 38.000 -0.139 0.000 1.062 403 I HN -0.032 nan 8.210 nan 0.000 0.471 404 R N 1.450 121.945 120.500 -0.008 0.000 2.133 404 R HA -0.051 4.290 4.340 0.001 0.000 0.247 404 R C 1.123 177.438 176.300 0.026 0.000 1.151 404 R CA 1.396 57.485 56.100 -0.017 0.000 0.971 404 R CB -0.172 30.061 30.300 -0.111 0.000 0.866 404 R HN 0.377 nan 8.270 nan 0.000 0.447 405 R N -0.159 120.368 120.500 0.044 0.000 2.694 405 R HA 0.075 4.416 4.340 0.001 0.000 0.334 405 R C -0.608 175.770 176.300 0.129 0.000 1.143 405 R CA -0.206 55.928 56.100 0.057 0.000 1.073 405 R CB 0.059 30.372 30.300 0.022 0.000 1.366 405 R HN 0.048 nan 8.270 nan 0.000 0.577 406 F N 2.900 122.838 119.950 -0.020 0.000 2.652 406 F HA 0.137 4.664 4.527 0.001 0.000 0.352 406 F C 1.147 176.941 175.800 -0.011 0.000 1.259 406 F CA -0.752 57.240 58.000 -0.014 0.000 1.249 406 F CB 0.362 39.356 39.000 -0.010 0.000 1.628 406 F HN -0.218 nan 8.300 nan 0.000 0.654 407 K N 2.109 122.411 120.400 -0.162 0.000 2.589 407 K HA -0.083 4.237 4.320 0.001 0.000 0.195 407 K C 2.002 178.454 176.600 -0.246 0.000 1.040 407 K CA 0.444 56.636 56.287 -0.158 0.000 0.950 407 K CB -0.229 32.205 32.500 -0.111 0.000 0.781 407 K HN 0.469 nan 8.250 nan 0.000 0.486 408 V N 0.346 119.964 119.914 -0.493 0.000 2.719 408 V HA -0.063 4.057 4.120 0.001 0.000 0.252 408 V C 0.806 176.767 176.094 -0.221 0.000 1.065 408 V CA 0.898 62.942 62.300 -0.427 0.000 1.086 408 V CB 0.226 31.646 31.823 -0.671 0.000 0.700 408 V HN 0.196 nan 8.190 nan 0.000 0.467 409 S N -1.222 114.392 115.700 -0.144 0.000 2.659 409 S HA 0.310 4.781 4.470 0.001 0.000 0.312 409 S C 0.631 175.244 174.600 0.021 0.000 1.114 409 S CA -0.632 57.566 58.200 -0.003 0.000 1.063 409 S CB 1.706 64.966 63.200 0.100 0.000 0.996 409 S HN 0.426 nan 8.310 nan 0.000 0.478 410 Q N 2.756 122.560 119.800 0.005 0.000 2.077 410 Q HA -0.128 4.213 4.340 0.001 0.000 0.206 410 Q C 1.889 177.907 176.000 0.030 0.000 0.989 410 Q CA 2.050 57.860 55.803 0.012 0.000 0.853 410 Q CB -0.336 28.404 28.738 0.004 0.000 0.907 410 Q HN 0.760 nan 8.270 nan 0.000 0.418 411 V N 0.961 120.897 119.914 0.035 0.000 2.307 411 V HA -0.235 3.885 4.120 0.001 0.000 0.245 411 V C 2.209 178.335 176.094 0.053 0.000 1.045 411 V CA 1.471 63.794 62.300 0.039 0.000 1.024 411 V CB -0.579 31.264 31.823 0.034 0.000 0.651 411 V HN 0.318 nan 8.190 nan 0.000 0.449 412 I N -0.440 120.176 120.570 0.077 0.000 2.248 412 I HA -0.351 3.819 4.170 0.001 0.000 0.248 412 I C 2.553 178.722 176.117 0.088 0.000 1.107 412 I CA 1.950 63.307 61.300 0.095 0.000 1.373 412 I CB -0.286 37.811 38.000 0.162 0.000 1.055 412 I HN 0.301 nan 8.210 nan 0.000 0.418 413 M N -0.226 119.427 119.600 0.090 0.000 2.067 413 M HA -0.233 4.247 4.480 0.001 0.000 0.260 413 M C 2.206 178.533 176.300 0.047 0.000 1.069 413 M CA 1.922 57.263 55.300 0.069 0.000 1.117 413 M CB -0.465 32.169 32.600 0.056 0.000 1.334 413 M HN 0.132 nan 8.290 nan 0.000 0.407 414 E N 0.196 120.421 120.200 0.041 0.000 2.077 414 E HA -0.170 4.181 4.350 0.001 0.000 0.193 414 E C 2.022 178.646 176.600 0.040 0.000 0.989 414 E CA 1.147 57.568 56.400 0.035 0.000 0.800 414 E CB 0.027 29.745 29.700 0.029 0.000 0.746 414 E HN 0.391 nan 8.360 nan 0.000 0.452 415 K N 0.327 120.752 120.400 0.042 0.000 2.057 415 K HA -0.106 4.215 4.320 0.001 0.000 0.206 415 K C 2.423 179.053 176.600 0.051 0.000 1.050 415 K CA 1.500 57.812 56.287 0.042 0.000 0.935 415 K CB -0.059 32.464 32.500 0.038 0.000 0.715 415 K HN 0.097 nan 8.250 nan 0.000 0.439 416 S N 0.347 116.079 115.700 0.053 0.000 2.383 416 S HA -0.116 4.354 4.470 0.001 0.000 0.227 416 S C 2.055 176.710 174.600 0.092 0.000 1.026 416 S CA 1.575 59.813 58.200 0.064 0.000 0.981 416 S CB -0.593 62.634 63.200 0.045 0.000 0.818 416 S HN 0.152 nan 8.310 nan 0.000 0.472 417 T N 2.432 117.029 114.554 0.071 0.000 2.737 417 T HA -0.011 4.340 4.350 0.001 0.000 0.265 417 T C 2.486 177.258 174.700 0.120 0.000 1.038 417 T CA 2.093 64.247 62.100 0.089 0.000 1.144 417 T CB -0.814 68.081 68.868 0.045 0.000 0.866 417 T HN 0.673 nan 8.240 nan 0.000 0.434 418 M N 0.953 120.600 119.600 0.079 0.000 2.374 418 M HA 0.293 4.774 4.480 0.001 0.000 0.264 418 M C 2.302 178.640 176.300 0.063 0.000 1.067 418 M CA 1.407 56.745 55.300 0.064 0.000 1.103 418 M CB -1.628 30.998 32.600 0.043 0.000 1.402 418 M HN 0.308 nan 8.290 nan 0.000 0.444 419 L N -1.993 119.277 121.223 0.078 0.000 2.127 419 L HA 0.075 4.415 4.340 0.001 0.000 0.203 419 L C 1.902 178.821 176.870 0.082 0.000 1.080 419 L CA 0.311 55.191 54.840 0.066 0.000 0.768 419 L CB -0.568 41.529 42.059 0.064 0.000 0.924 419 L HN 0.618 nan 8.230 nan 0.000 0.444 420 Y N 0.000 120.303 120.300 0.004 0.000 0.000 420 Y HA 0.000 4.550 4.550 0.001 0.000 0.000 420 Y CA 0.000 58.102 58.100 0.003 0.000 0.000 420 Y CB 0.000 38.464 38.460 0.006 0.000 0.000 420 Y HN 0.000 nan 8.280 nan 0.000 0.000