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 3mlq_1_G DATA FIRST_RESID 329 DATA SEQUENCE EHGVGQYLGL ETREVLGVKR DYLVLRYKGE GKLYLPVEQL 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 329 E HA 0.000 nan 4.350 nan 0.000 0.291 329 E C 0.000 176.713 176.600 0.188 0.000 1.382 329 E CA 0.000 56.489 56.400 0.148 0.000 0.976 329 E CB 0.000 29.710 29.700 0.016 0.000 0.812 330 H N 0.404 119.476 119.070 0.004 0.000 2.690 330 H HA 0.648 5.204 4.556 0.000 0.000 0.289 330 H C 0.527 175.890 175.328 0.059 0.000 1.089 330 H CA -0.314 55.755 56.048 0.036 0.000 1.299 330 H CB 1.801 31.584 29.762 0.034 0.000 1.405 330 H HN 0.654 nan 8.280 nan 0.000 0.463 331 G N 1.627 110.537 108.800 0.183 0.000 2.642 331 G HA2 0.309 4.269 3.960 0.000 0.000 0.293 331 G HA3 0.309 4.269 3.960 0.000 0.000 0.293 331 G C -0.964 174.096 174.900 0.267 0.000 1.341 331 G CA -0.629 44.592 45.100 0.201 0.000 0.916 331 G HN 0.479 nan 8.290 nan 0.000 0.474 332 V N 0.337 120.351 119.914 0.166 0.000 2.508 332 V HA 0.666 4.787 4.120 0.000 0.000 0.281 332 V C 0.595 176.612 176.094 -0.129 0.000 1.041 332 V CA 0.591 62.916 62.300 0.043 0.000 1.016 332 V CB 0.730 32.559 31.823 0.010 0.000 0.984 332 V HN 1.160 nan 8.190 nan 0.000 0.478 333 G N 5.921 114.481 108.800 -0.401 0.000 2.660 333 G HA2 0.364 4.324 3.960 0.000 0.000 0.305 333 G HA3 0.364 4.324 3.960 0.000 0.000 0.305 333 G C -0.539 174.056 174.900 -0.509 0.000 1.329 333 G CA -0.511 43.956 45.100 -1.054 0.000 1.000 333 G HN 0.766 nan 8.290 nan 0.000 0.514 334 Q N 0.860 120.438 119.800 -0.370 0.000 2.337 334 Q HA 0.076 4.416 4.340 0.000 0.000 0.270 334 Q C -1.108 174.824 176.000 -0.113 0.000 1.002 334 Q CA 0.002 55.698 55.803 -0.177 0.000 0.888 334 Q CB 1.637 30.291 28.738 -0.139 0.000 1.222 334 Q HN 0.646 nan 8.270 nan 0.000 0.400 335 Y N 3.860 124.074 120.300 -0.144 0.000 2.353 335 Y HA 0.326 4.876 4.550 -0.000 0.000 0.340 335 Y C -0.913 174.938 175.900 -0.082 0.000 0.972 335 Y CA -0.977 57.059 58.100 -0.107 0.000 1.157 335 Y CB 0.367 38.779 38.460 -0.079 0.000 1.157 335 Y HN 0.458 nan 8.280 nan 0.000 0.495 336 L N 4.975 125.783 121.223 -0.691 0.000 2.783 336 L HA 0.852 5.192 4.340 0.000 0.000 0.265 336 L C 0.160 176.634 176.870 -0.661 0.000 1.398 336 L CA -0.348 54.142 54.840 -0.584 0.000 0.802 336 L CB 0.332 42.218 42.059 -0.289 0.000 1.126 336 L HN 0.864 nan 8.230 nan 0.000 0.529 337 G N 0.023 108.120 108.800 -1.173 0.000 2.757 337 G HA2 -0.129 3.831 3.960 0.000 0.000 0.638 337 G HA3 -0.129 3.831 3.960 0.000 0.000 0.638 337 G C -1.081 173.690 174.900 -0.214 0.000 1.344 337 G CA -0.650 44.131 45.100 -0.531 0.000 0.855 337 G HN 0.400 nan 8.290 nan 0.000 0.537 338 L N 1.054 122.271 121.223 -0.009 0.000 2.265 338 L HA 0.540 4.880 4.340 0.000 0.000 0.289 338 L C 0.574 177.491 176.870 0.078 0.000 1.033 338 L CA -0.377 54.507 54.840 0.074 0.000 0.814 338 L CB 1.158 43.276 42.059 0.100 0.000 1.203 338 L HN 0.664 nan 8.230 nan 0.000 0.423 339 E N 2.147 122.430 120.200 0.139 0.000 2.263 339 E HA 0.724 5.074 4.350 0.000 0.000 0.264 339 E C -0.360 176.375 176.600 0.226 0.000 0.923 339 E CA -0.534 55.966 56.400 0.167 0.000 0.802 339 E CB 2.096 31.924 29.700 0.214 0.000 1.228 339 E HN 0.647 nan 8.360 nan 0.000 0.417 340 T N 1.887 116.538 114.554 0.162 0.000 2.930 340 T HA 0.449 4.799 4.350 0.000 0.000 0.313 340 T C -0.293 174.458 174.700 0.085 0.000 1.019 340 T CA -0.735 61.472 62.100 0.178 0.000 1.004 340 T CB 0.411 69.354 68.868 0.126 0.000 0.987 340 T HN 0.203 nan 8.240 nan 0.000 0.456 341 R N 2.035 122.549 120.500 0.025 0.000 2.787 341 R HA 0.649 4.989 4.340 0.000 0.000 0.271 341 R C -0.454 175.819 176.300 -0.046 0.000 0.993 341 R CA -1.003 55.046 56.100 -0.084 0.000 0.993 341 R CB 1.916 32.056 30.300 -0.266 0.000 1.155 341 R HN 0.805 nan 8.270 nan 0.000 0.486 342 E N 1.203 121.373 120.200 -0.050 0.000 2.113 342 E HA 0.419 4.769 4.350 0.000 0.000 0.273 342 E C -0.652 175.913 176.600 -0.059 0.000 0.924 342 E CA -0.823 55.561 56.400 -0.026 0.000 0.764 342 E CB 1.573 31.267 29.700 -0.010 0.000 1.104 342 E HN 0.386 nan 8.360 nan 0.000 0.406 343 V N -1.653 118.228 119.914 -0.055 0.000 3.012 343 V HA 0.689 4.809 4.120 0.000 0.000 0.307 343 V C 0.586 176.663 176.094 -0.030 0.000 1.166 343 V CA -0.505 61.757 62.300 -0.064 0.000 0.974 343 V CB 0.727 32.479 31.823 -0.118 0.000 1.040 343 V HN 1.189 nan 8.190 nan 0.000 0.428 344 L N 0.847 122.055 121.223 -0.026 0.000 3.678 344 L HA 0.212 4.552 4.340 0.000 0.000 0.425 344 L C 2.025 178.896 176.870 0.001 0.000 1.240 344 L CA 1.836 56.670 54.840 -0.011 0.000 0.876 344 L CB -2.241 39.813 42.059 -0.008 0.000 1.766 344 L HN 3.086 nan 8.230 nan 0.000 0.917 345 G N -4.170 104.630 108.800 -0.000 0.000 2.175 345 G HA2 0.248 4.208 3.960 0.000 0.000 0.244 345 G HA3 0.248 4.208 3.960 0.000 0.000 0.244 345 G C 0.399 175.307 174.900 0.013 0.000 0.982 345 G CA 0.475 45.579 45.100 0.006 0.000 0.641 345 G HN 2.403 nan 8.290 nan 0.000 0.527 346 V N -0.891 119.036 119.914 0.021 0.000 3.077 346 V HA 0.789 4.909 4.120 0.000 0.000 0.299 346 V C 0.285 176.414 176.094 0.058 0.000 1.276 346 V CA -0.151 62.171 62.300 0.037 0.000 0.993 346 V CB 1.541 33.391 31.823 0.045 0.000 1.076 346 V HN 0.905 nan 8.190 nan 0.000 0.434 347 K N 1.466 121.904 120.400 0.063 0.000 2.419 347 K HA 1.052 5.372 4.320 0.000 0.000 0.246 347 K C 0.075 176.759 176.600 0.141 0.000 1.037 347 K CA 0.273 56.620 56.287 0.099 0.000 0.982 347 K CB 1.205 33.743 32.500 0.062 0.000 1.283 347 K HN 1.853 nan 8.250 nan 0.000 0.500 348 R N -0.030 120.579 120.500 0.183 0.000 2.888 348 R HA 0.436 4.776 4.340 0.000 0.000 0.277 348 R C -1.940 174.415 176.300 0.092 0.000 0.981 348 R CA -0.003 56.141 56.100 0.074 0.000 0.841 348 R CB -0.503 29.744 30.300 -0.088 0.000 1.405 348 R HN 0.854 nan 8.270 nan 0.000 0.472 349 D N 1.013 121.391 120.400 -0.038 0.000 2.274 349 D HA 0.453 5.093 4.640 0.000 0.000 0.239 349 D C -1.023 175.230 176.300 -0.079 0.000 1.104 349 D CA 0.125 54.135 54.000 0.016 0.000 0.840 349 D CB 1.254 42.055 40.800 0.001 0.000 1.100 349 D HN 0.420 nan 8.370 nan 0.000 0.477 350 Y N 0.838 121.194 120.300 0.094 0.000 2.409 350 Y HA 0.310 4.860 4.550 0.000 0.000 0.339 350 Y C 0.398 176.376 175.900 0.130 0.000 1.033 350 Y CA -0.893 57.289 58.100 0.137 0.000 1.094 350 Y CB 2.064 40.659 38.460 0.226 0.000 1.210 350 Y HN 0.229 nan 8.280 nan 0.000 0.456 351 L N 3.798 125.168 121.223 0.244 0.000 2.349 351 L HA 0.527 4.867 4.340 0.000 0.000 0.275 351 L C -1.092 175.848 176.870 0.116 0.000 1.115 351 L CA -0.643 54.306 54.840 0.181 0.000 0.820 351 L CB 0.643 42.800 42.059 0.163 0.000 1.135 351 L HN 0.400 nan 8.230 nan 0.000 0.445 352 V N 6.235 126.134 119.914 -0.025 0.000 2.378 352 V HA 0.423 4.543 4.120 0.000 0.000 0.288 352 V C -0.010 175.965 176.094 -0.198 0.000 1.016 352 V CA -0.514 61.640 62.300 -0.244 0.000 0.840 352 V CB 1.445 33.054 31.823 -0.356 0.000 0.994 352 V HN 0.562 nan 8.190 nan 0.000 0.431 353 L N 4.741 125.871 121.223 -0.156 0.000 2.342 353 L HA 0.722 5.062 4.340 0.000 0.000 0.271 353 L C -0.000 176.806 176.870 -0.106 0.000 1.008 353 L CA -0.778 54.005 54.840 -0.095 0.000 0.818 353 L CB 2.284 44.373 42.059 0.052 0.000 1.296 353 L HN 0.582 nan 8.230 nan 0.000 0.427 354 R N 1.884 122.301 120.500 -0.139 0.000 2.472 354 R HA 0.333 4.673 4.340 0.000 0.000 0.294 354 R C -1.688 174.550 176.300 -0.102 0.000 1.243 354 R CA -0.531 55.523 56.100 -0.077 0.000 1.023 354 R CB 0.774 31.017 30.300 -0.094 0.000 1.157 354 R HN 0.460 nan 8.270 nan 0.000 0.530 355 Y N 2.342 122.626 120.300 -0.027 0.000 2.377 355 Y HA 0.160 4.710 4.550 0.000 0.000 0.330 355 Y C 1.087 176.981 175.900 -0.009 0.000 1.108 355 Y CA 0.456 58.549 58.100 -0.012 0.000 1.308 355 Y CB 0.904 39.360 38.460 -0.007 0.000 1.216 355 Y HN 0.529 nan 8.280 nan 0.000 0.518 356 K N 2.104 122.558 120.400 0.090 0.000 2.511 356 K HA 0.351 4.671 4.320 0.000 0.000 0.280 356 K C 1.206 177.845 176.600 0.065 0.000 1.008 356 K CA 0.491 56.809 56.287 0.051 0.000 1.050 356 K CB -0.878 31.643 32.500 0.034 0.000 0.889 356 K HN 1.349 nan 8.250 nan 0.000 0.484 357 G N 0.053 108.878 108.800 0.041 0.000 2.176 357 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 357 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 357 G C -0.032 174.890 174.900 0.037 0.000 0.979 357 G CA 0.811 45.932 45.100 0.036 0.000 0.641 357 G HN 1.818 nan 8.290 nan 0.000 0.530 358 E N -1.026 119.203 120.200 0.049 0.000 2.381 358 E HA 0.503 4.853 4.350 0.000 0.000 0.286 358 E C 0.569 177.201 176.600 0.053 0.000 0.960 358 E CA -0.012 56.415 56.400 0.045 0.000 0.793 358 E CB 1.309 31.034 29.700 0.041 0.000 1.225 358 E HN 1.863 nan 8.360 nan 0.000 0.420 359 G N 2.578 111.401 108.800 0.039 0.000 2.598 359 G HA2 -0.283 3.677 3.960 0.000 0.000 0.269 359 G HA3 -0.283 3.677 3.960 0.000 0.000 0.269 359 G C -0.645 174.276 174.900 0.036 0.000 1.289 359 G CA 0.355 45.480 45.100 0.042 0.000 0.926 359 G HN 0.743 nan 8.290 nan 0.000 0.567 360 K N -1.131 119.291 120.400 0.037 0.000 2.587 360 K HA 0.473 4.793 4.320 0.000 0.000 0.256 360 K C -1.056 175.531 176.600 -0.021 0.000 0.974 360 K CA -0.700 55.572 56.287 -0.023 0.000 0.855 360 K CB 1.274 33.745 32.500 -0.047 0.000 1.292 360 K HN 0.576 nan 8.250 nan 0.000 0.444 361 L N 4.718 125.910 121.223 -0.051 0.000 2.282 361 L HA 0.458 4.798 4.340 0.000 0.000 0.288 361 L C -1.255 175.542 176.870 -0.121 0.000 1.033 361 L CA -0.741 54.108 54.840 0.015 0.000 0.807 361 L CB 0.537 42.664 42.059 0.113 0.000 1.209 361 L HN 0.652 nan 8.230 nan 0.000 0.423 362 Y N 5.441 125.781 120.300 0.065 0.000 2.417 362 Y HA 0.358 4.908 4.550 -0.000 0.000 0.336 362 Y C -0.100 175.947 175.900 0.244 0.000 0.961 362 Y CA -0.477 57.686 58.100 0.106 0.000 1.215 362 Y CB 1.017 39.427 38.460 -0.083 0.000 1.120 362 Y HN 0.356 nan 8.280 nan 0.000 0.499 363 L N 6.787 128.221 121.223 0.353 0.000 2.276 363 L HA 0.391 4.731 4.340 0.000 0.000 0.286 363 L C -2.314 174.711 176.870 0.258 0.000 1.061 363 L CA -2.216 52.791 54.840 0.278 0.000 0.807 363 L CB 1.006 43.160 42.059 0.159 0.000 1.177 363 L HN 0.363 nan 8.230 nan 0.000 0.429 364 P HA 0.057 nan 4.420 nan 0.000 0.275 364 P C 0.880 178.070 177.300 -0.184 0.000 1.276 364 P CA -0.259 62.640 63.100 -0.335 0.000 0.782 364 P CB 0.988 32.575 31.700 -0.187 0.000 0.851 365 V N 3.241 123.033 119.914 -0.204 0.000 2.490 365 V HA -0.248 3.872 4.120 0.000 0.000 0.250 365 V C 2.042 178.092 176.094 -0.075 0.000 1.061 365 V CA 1.913 64.163 62.300 -0.083 0.000 1.064 365 V CB -1.216 30.574 31.823 -0.055 0.000 0.670 365 V HN 0.390 nan 8.190 nan 0.000 0.461 366 E N 0.792 120.926 120.200 -0.110 0.000 2.051 366 E HA -0.066 4.284 4.350 0.000 0.000 0.192 366 E C 1.638 178.209 176.600 -0.049 0.000 0.991 366 E CA 1.188 57.544 56.400 -0.074 0.000 0.799 366 E CB -0.527 29.122 29.700 -0.085 0.000 0.748 366 E HN 0.764 nan 8.360 nan 0.000 0.449 367 Q N 0.648 120.418 119.800 -0.050 0.000 2.314 367 Q HA 0.576 4.916 4.340 0.000 0.000 0.258 367 Q C 0.206 176.196 176.000 -0.017 0.000 0.954 367 Q CA 0.345 56.133 55.803 -0.025 0.000 0.890 367 Q CB -0.417 28.312 28.738 -0.015 0.000 1.210 367 Q HN 0.364 nan 8.270 nan 0.000 0.410 368 L N 0.000 121.218 121.223 -0.008 0.000 2.949 368 L HA 0.000 4.340 4.340 0.000 0.000 0.249 368 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 368 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 368 L HN 0.000 nan 8.230 nan 0.000 0.502