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 1ukl_1_C DATA FIRST_RESID 343 DATA SEQUENCE RSSINDKIIE LKDLVXGTDA KXHKSGVLRK AIDYIKYLQQ VNHKLRQENX DATA SEQUENCE VLKLANQKNK L 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 343 R HA 0.000 nan 4.340 nan 0.000 0.208 343 R C 0.000 176.304 176.300 0.006 0.000 0.893 343 R CA 0.000 56.103 56.100 0.005 0.000 0.921 343 R CB 0.000 30.303 30.300 0.005 0.000 0.687 344 S N 2.609 118.313 115.700 0.007 0.000 3.530 344 S HA 0.274 4.744 4.470 0.000 0.000 0.279 344 S C -0.004 174.600 174.600 0.008 0.000 1.280 344 S CA -0.068 58.137 58.200 0.008 0.000 0.946 344 S CB 0.658 63.863 63.200 0.008 0.000 1.501 344 S HN 0.165 nan 8.310 nan 0.000 0.498 345 S N 2.707 118.412 115.700 0.008 0.000 2.626 345 S HA 0.229 4.699 4.470 0.000 0.000 0.257 345 S C 1.729 176.334 174.600 0.009 0.000 1.288 345 S CA -0.683 57.522 58.200 0.008 0.000 0.980 345 S CB 0.223 63.427 63.200 0.007 0.000 0.975 345 S HN 0.472 nan 8.310 nan 0.000 0.577 346 I N 1.698 122.274 120.570 0.009 0.000 2.493 346 I HA -0.115 4.055 4.170 0.000 0.000 0.254 346 I C 1.900 178.025 176.117 0.013 0.000 1.160 346 I CA 1.159 62.465 61.300 0.010 0.000 1.445 346 I CB -1.322 36.683 38.000 0.009 0.000 1.086 346 I HN 0.544 nan 8.210 nan 0.000 0.433 347 N N 0.675 119.383 118.700 0.012 0.000 2.290 347 N HA -0.115 4.625 4.740 0.000 0.000 0.179 347 N C 1.258 176.778 175.510 0.017 0.000 1.016 347 N CA 0.847 53.906 53.050 0.015 0.000 0.871 347 N CB 0.108 38.603 38.487 0.014 0.000 0.987 347 N HN 0.339 nan 8.380 nan 0.000 0.431 348 D N 1.198 121.607 120.400 0.014 0.000 2.218 348 D HA -0.092 4.548 4.640 0.000 0.000 0.204 348 D C 1.628 177.938 176.300 0.016 0.000 0.976 348 D CA 0.972 54.981 54.000 0.015 0.000 0.853 348 D CB 0.176 40.983 40.800 0.012 0.000 0.939 348 D HN 0.326 nan 8.370 nan 0.000 0.481 349 K N 0.251 120.661 120.400 0.017 0.000 2.076 349 K HA 0.009 4.330 4.320 0.000 0.000 0.204 349 K C 2.185 178.798 176.600 0.022 0.000 1.051 349 K CA 0.268 56.566 56.287 0.019 0.000 0.949 349 K CB 0.262 32.772 32.500 0.017 0.000 0.726 349 K HN 0.047 nan 8.250 nan 0.000 0.443 350 I N 1.592 122.176 120.570 0.022 0.000 2.264 350 I HA -0.280 3.890 4.170 0.000 0.000 0.248 350 I C 2.287 178.419 176.117 0.027 0.000 1.111 350 I CA 1.578 62.894 61.300 0.026 0.000 1.382 350 I CB -0.711 37.305 38.000 0.026 0.000 1.060 350 I HN 0.199 nan 8.210 nan 0.000 0.418 351 I N 0.476 121.061 120.570 0.024 0.000 2.202 351 I HA -0.282 3.888 4.170 0.000 0.000 0.242 351 I C 2.591 178.721 176.117 0.021 0.000 1.091 351 I CA 1.179 62.492 61.300 0.022 0.000 1.368 351 I CB -0.333 37.678 38.000 0.019 0.000 1.058 351 I HN 0.268 nan 8.210 nan 0.000 0.410 352 E N 0.804 121.017 120.200 0.022 0.000 2.171 352 E HA -0.285 4.065 4.350 0.000 0.000 0.197 352 E C 2.144 178.763 176.600 0.031 0.000 0.997 352 E CA 1.261 57.675 56.400 0.024 0.000 0.810 352 E CB 0.044 29.757 29.700 0.023 0.000 0.738 352 E HN 0.253 nan 8.360 nan 0.000 0.467 353 L N 1.048 122.292 121.223 0.034 0.000 2.156 353 L HA -0.077 4.263 4.340 0.000 0.000 0.208 353 L C 1.818 178.712 176.870 0.040 0.000 1.095 353 L CA 1.588 56.455 54.840 0.045 0.000 0.770 353 L CB -0.172 41.913 42.059 0.045 0.000 0.914 353 L HN -0.020 nan 8.230 nan 0.000 0.439 354 K N -0.507 119.909 120.400 0.026 0.000 1.984 354 K HA -0.125 4.195 4.320 0.000 0.000 0.209 354 K C 1.563 178.166 176.600 0.005 0.000 1.046 354 K CA 1.554 57.848 56.287 0.011 0.000 0.934 354 K CB -0.379 32.125 32.500 0.007 0.000 0.717 354 K HN 0.301 nan 8.250 nan 0.000 0.438 355 D N 1.120 121.527 120.400 0.010 0.000 2.354 355 D HA -0.142 4.498 4.640 0.000 0.000 0.216 355 D C 1.799 178.110 176.300 0.018 0.000 0.970 355 D CA 0.805 54.810 54.000 0.008 0.000 0.905 355 D CB 0.071 40.878 40.800 0.012 0.000 0.903 355 D HN 0.188 nan 8.370 nan 0.000 0.508 356 L N 0.616 121.859 121.223 0.034 0.000 2.121 356 L HA -0.007 4.333 4.340 0.000 0.000 0.200 356 L C 1.352 178.263 176.870 0.068 0.000 1.077 356 L CA 0.377 55.258 54.840 0.069 0.000 0.766 356 L CB -0.034 42.082 42.059 0.095 0.000 0.931 356 L HN -0.087 nan 8.230 nan 0.000 0.452 360 T N 1.939 116.482 114.554 -0.018 0.000 2.784 360 T HA 0.317 4.667 4.350 0.000 0.000 0.291 360 T C 0.980 175.671 174.700 -0.014 0.000 0.942 360 T CA 1.489 63.582 62.100 -0.011 0.000 1.161 360 T CB 0.679 69.543 68.868 -0.006 0.000 0.885 360 T HN 1.147 nan 8.240 nan 0.000 0.534 361 D N 1.054 121.446 120.400 -0.012 0.000 2.978 361 D HA -0.215 4.425 4.640 0.000 0.000 0.205 361 D C 0.134 176.420 176.300 -0.023 0.000 1.093 361 D CA 1.306 55.298 54.000 -0.014 0.000 1.006 361 D CB -1.037 39.757 40.800 -0.011 0.000 1.116 361 D HN 0.753 nan 8.370 nan 0.000 0.419 362 A N 0.418 123.219 122.820 -0.031 0.000 2.310 362 A HA 0.595 4.915 4.320 0.000 0.000 0.299 362 A C 0.427 177.977 177.584 -0.056 0.000 1.147 362 A CA 0.311 52.323 52.037 -0.042 0.000 0.818 362 A CB 1.076 20.049 19.000 -0.044 0.000 1.096 362 A HN 0.483 nan 8.150 nan 0.000 0.495 366 K N 0.207 120.706 120.400 0.165 0.000 2.143 366 K HA 0.311 4.631 4.320 0.000 0.000 0.239 366 K C 0.483 177.122 176.600 0.064 0.000 1.048 366 K CA 0.461 56.795 56.287 0.078 0.000 0.867 366 K CB 0.485 33.011 32.500 0.043 0.000 1.088 366 K HN 0.786 nan 8.250 nan 0.000 0.510 367 S N -2.761 112.963 115.700 0.040 0.000 3.011 367 S HA -0.227 4.243 4.470 0.000 0.000 0.278 367 S C 1.128 175.749 174.600 0.034 0.000 1.300 367 S CA 1.062 59.281 58.200 0.032 0.000 1.248 367 S CB -2.164 61.051 63.200 0.025 0.000 1.517 367 S HN 0.970 nan 8.310 nan 0.000 0.685 368 G N 0.201 109.026 108.800 0.042 0.000 2.768 368 G HA2 0.380 4.340 3.960 0.000 0.000 0.201 368 G HA3 0.380 4.340 3.960 0.000 0.000 0.201 368 G C 1.008 175.920 174.900 0.021 0.000 1.089 368 G CA 0.574 45.691 45.100 0.030 0.000 0.787 368 G HN 0.642 nan 8.290 nan 0.000 0.547 369 V N 1.852 121.782 119.914 0.027 0.000 2.453 369 V HA -0.015 4.105 4.120 0.000 0.000 0.247 369 V C 2.615 178.729 176.094 0.033 0.000 1.048 369 V CA 1.080 63.395 62.300 0.025 0.000 1.049 369 V CB -0.470 31.370 31.823 0.029 0.000 0.672 369 V HN 0.300 nan 8.190 nan 0.000 0.457 370 L N -0.370 120.873 121.223 0.033 0.000 2.551 370 L HA -0.004 4.336 4.340 0.000 0.000 0.228 370 L C 2.491 179.382 176.870 0.035 0.000 1.153 370 L CA 0.841 55.702 54.840 0.034 0.000 0.851 370 L CB -0.591 41.486 42.059 0.029 0.000 0.959 370 L HN 0.291 nan 8.230 nan 0.000 0.451 371 R N 0.981 121.499 120.500 0.030 0.000 2.041 371 R HA -0.045 4.295 4.340 0.000 0.000 0.221 371 R C 2.206 178.526 176.300 0.034 0.000 1.196 371 R CA 0.693 56.809 56.100 0.027 0.000 0.969 371 R CB 0.038 30.349 30.300 0.018 0.000 0.858 371 R HN 0.109 nan 8.270 nan 0.000 0.444 372 K N 0.337 120.751 120.400 0.023 0.000 2.113 372 K HA -0.170 4.150 4.320 0.000 0.000 0.208 372 K C 2.033 178.683 176.600 0.085 0.000 1.047 372 K CA 1.500 57.800 56.287 0.022 0.000 0.928 372 K CB -0.181 32.304 32.500 -0.024 0.000 0.716 372 K HN 0.268 nan 8.250 nan 0.000 0.446 373 A N 1.692 124.567 122.820 0.091 0.000 1.851 373 A HA -0.207 4.113 4.320 0.000 0.000 0.216 373 A C 2.109 179.774 177.584 0.134 0.000 1.195 373 A CA 1.638 53.757 52.037 0.136 0.000 0.622 373 A CB -0.724 18.331 19.000 0.091 0.000 0.831 373 A HN 0.223 nan 8.150 nan 0.000 0.444 374 I N -0.129 120.493 120.570 0.087 0.000 2.151 374 I HA -0.284 3.886 4.170 0.000 0.000 0.243 374 I C 1.957 178.131 176.117 0.094 0.000 1.080 374 I CA 1.720 63.064 61.300 0.072 0.000 1.339 374 I CB -0.607 37.423 38.000 0.049 0.000 1.039 374 I HN 0.319 nan 8.210 nan 0.000 0.409 375 D N 0.003 120.465 120.400 0.104 0.000 2.117 375 D HA -0.214 4.426 4.640 0.000 0.000 0.198 375 D C 2.001 178.432 176.300 0.218 0.000 0.982 375 D CA 1.272 55.344 54.000 0.119 0.000 0.828 375 D CB -0.324 40.520 40.800 0.073 0.000 0.967 375 D HN 0.312 nan 8.370 nan 0.000 0.464 376 Y N 1.768 122.110 120.300 0.069 0.000 2.181 376 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 376 Y C 2.218 178.213 175.900 0.157 0.000 1.146 376 Y CA 0.760 58.933 58.100 0.122 0.000 1.164 376 Y CB -0.641 37.864 38.460 0.076 0.000 0.982 376 Y HN -0.076 nan 8.280 nan 0.000 0.515 377 I N -0.022 120.605 120.570 0.094 0.000 2.142 377 I HA -0.367 3.803 4.170 0.000 0.000 0.240 377 I C 2.338 178.457 176.117 0.003 0.000 1.078 377 I CA 1.780 63.052 61.300 -0.046 0.000 1.343 377 I CB -0.366 37.627 38.000 -0.012 0.000 1.046 377 I HN 0.094 nan 8.210 nan 0.000 0.405 378 K N -0.107 120.333 120.400 0.066 0.000 2.063 378 K HA -0.267 4.053 4.320 0.000 0.000 0.208 378 K C 2.152 178.807 176.600 0.091 0.000 1.048 378 K CA 1.883 58.207 56.287 0.062 0.000 0.928 378 K CB -0.512 32.031 32.500 0.072 0.000 0.713 378 K HN 0.264 nan 8.250 nan 0.000 0.442 379 Y N 1.749 122.074 120.300 0.042 0.000 2.097 379 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 379 Y C 1.791 177.708 175.900 0.029 0.000 1.152 379 Y CA 1.436 59.574 58.100 0.064 0.000 1.136 379 Y CB -0.434 38.119 38.460 0.156 0.000 0.975 379 Y HN -0.078 nan 8.280 nan 0.000 0.498 380 L N 0.122 121.253 121.223 -0.154 0.000 2.079 380 L HA -0.305 4.035 4.340 0.000 0.000 0.210 380 L C 2.584 179.319 176.870 -0.225 0.000 1.081 380 L CA 1.797 56.456 54.840 -0.301 0.000 0.752 380 L CB -0.678 41.199 42.059 -0.303 0.000 0.896 380 L HN 0.377 nan 8.230 nan 0.000 0.433 381 Q N -0.542 119.175 119.800 -0.138 0.000 2.030 381 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 381 Q C 2.270 178.227 176.000 -0.071 0.000 0.986 381 Q CA 1.734 57.488 55.803 -0.082 0.000 0.843 381 Q CB -0.219 28.490 28.738 -0.048 0.000 0.904 381 Q HN 0.567 nan 8.270 nan 0.000 0.420 382 Q N 0.020 119.761 119.800 -0.099 0.000 2.020 382 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 382 Q C 2.339 178.281 176.000 -0.097 0.000 0.982 382 Q CA 1.506 57.253 55.803 -0.095 0.000 0.838 382 Q CB -0.210 28.475 28.738 -0.089 0.000 0.899 382 Q HN 0.189 nan 8.270 nan 0.000 0.423 383 V N 1.909 121.684 119.914 -0.232 0.000 2.250 383 V HA -0.358 3.762 4.120 0.000 0.000 0.253 383 V C 1.831 177.857 176.094 -0.113 0.000 1.065 383 V CA 2.195 64.351 62.300 -0.240 0.000 1.039 383 V CB -0.636 30.886 31.823 -0.501 0.000 0.647 383 V HN 0.429 nan 8.190 nan 0.000 0.446 384 N N -1.011 117.624 118.700 -0.108 0.000 2.166 384 N HA -0.175 4.565 4.740 0.000 0.000 0.186 384 N C 1.830 177.341 175.510 0.001 0.000 1.019 384 N CA 1.510 54.527 53.050 -0.054 0.000 0.856 384 N CB -0.615 37.836 38.487 -0.061 0.000 0.993 384 N HN 0.662 nan 8.380 nan 0.000 0.426 385 H N 1.516 120.541 119.070 -0.076 0.000 2.321 385 H HA -0.009 4.547 4.556 0.000 0.000 0.300 385 H C 1.343 176.644 175.328 -0.045 0.000 1.087 385 H CA 1.309 57.325 56.048 -0.053 0.000 1.319 385 H CB 0.308 30.041 29.762 -0.048 0.000 1.379 385 H HN -0.037 nan 8.280 nan 0.000 0.501 386 K N 0.870 121.393 120.400 0.204 0.000 2.032 386 K HA -0.091 4.229 4.320 0.000 0.000 0.209 386 K C 2.674 179.292 176.600 0.029 0.000 1.048 386 K CA 0.694 57.056 56.287 0.125 0.000 0.927 386 K CB -0.691 31.844 32.500 0.059 0.000 0.712 386 K HN 0.353 nan 8.250 nan 0.000 0.441 387 L N 0.448 121.670 121.223 -0.001 0.000 2.042 387 L HA -0.169 4.171 4.340 0.000 0.000 0.210 387 L C 2.628 179.475 176.870 -0.039 0.000 1.076 387 L CA 1.352 56.181 54.840 -0.020 0.000 0.749 387 L CB -0.499 41.544 42.059 -0.026 0.000 0.893 387 L HN 0.247 nan 8.230 nan 0.000 0.432 388 R N -0.314 120.145 120.500 -0.068 0.000 2.105 388 R HA -0.195 4.145 4.340 0.000 0.000 0.239 388 R C 2.359 178.600 176.300 -0.099 0.000 1.135 388 R CA 1.464 57.506 56.100 -0.098 0.000 0.967 388 R CB -0.168 30.041 30.300 -0.153 0.000 0.861 388 R HN 0.536 nan 8.270 nan 0.000 0.442 389 Q N 0.265 120.002 119.800 -0.105 0.000 1.965 389 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 389 Q C 1.959 177.939 176.000 -0.034 0.000 0.981 389 Q CA 1.339 57.099 55.803 -0.071 0.000 0.834 389 Q CB -0.077 28.640 28.738 -0.036 0.000 0.900 389 Q HN 0.378 nan 8.270 nan 0.000 0.426 390 E N 0.821 121.011 120.200 -0.017 0.000 2.208 390 E HA -0.181 4.169 4.350 0.000 0.000 0.202 390 E C 0.383 176.974 176.600 -0.015 0.000 1.014 390 E CA 0.663 57.057 56.400 -0.009 0.000 0.819 390 E CB -0.085 29.613 29.700 -0.003 0.000 0.735 390 E HN 0.255 nan 8.360 nan 0.000 0.469 394 L N 1.430 122.648 121.223 -0.009 0.000 2.777 394 L HA 0.300 4.640 4.340 0.000 0.000 0.244 394 L C 1.416 178.280 176.870 -0.009 0.000 1.235 394 L CA 1.055 55.890 54.840 -0.007 0.000 1.062 394 L CB -0.216 41.839 42.059 -0.007 0.000 1.340 394 L HN 0.378 nan 8.230 nan 0.000 0.439 395 K N -0.908 119.487 120.400 -0.010 0.000 2.604 395 K HA 0.010 4.330 4.320 0.000 0.000 0.201 395 K C 1.357 177.952 176.600 -0.009 0.000 1.733 395 K CA -0.013 56.268 56.287 -0.010 0.000 1.115 395 K CB 0.600 33.092 32.500 -0.013 0.000 1.532 395 K HN 0.182 nan 8.250 nan 0.000 0.595 396 L N 1.378 122.596 121.223 -0.009 0.000 2.116 396 L HA 0.377 4.717 4.340 0.000 0.000 0.200 396 L C 1.435 178.301 176.870 -0.006 0.000 1.084 396 L CA 1.930 56.765 54.840 -0.008 0.000 0.766 396 L CB -0.450 41.603 42.059 -0.008 0.000 0.930 396 L HN 0.039 nan 8.230 nan 0.000 0.453 397 A N 0.075 122.892 122.820 -0.005 0.000 2.324 397 A HA 0.105 4.425 4.320 0.000 0.000 0.240 397 A C 1.364 178.946 177.584 -0.003 0.000 1.347 397 A CA 0.638 52.673 52.037 -0.003 0.000 1.036 397 A CB -1.202 17.797 19.000 -0.002 0.000 0.917 397 A HN 0.713 nan 8.150 nan 0.000 0.519 398 N N -1.588 117.109 118.700 -0.004 0.000 2.113 398 N HA -0.059 4.681 4.740 0.000 0.000 0.236 398 N C 1.302 176.810 175.510 -0.004 0.000 1.263 398 N CA 0.420 53.468 53.050 -0.004 0.000 0.831 398 N CB 0.253 38.737 38.487 -0.005 0.000 1.259 398 N HN 0.346 nan 8.380 nan 0.000 0.469 399 Q N 1.396 121.193 119.800 -0.005 0.000 2.435 399 Q HA 0.147 4.487 4.340 0.000 0.000 0.207 399 Q C 1.402 177.399 176.000 -0.004 0.000 0.956 399 Q CA 1.049 56.850 55.803 -0.005 0.000 0.917 399 Q CB 0.232 28.966 28.738 -0.006 0.000 0.997 399 Q HN 0.105 nan 8.270 nan 0.000 0.497 400 K N 0.441 120.838 120.400 -0.003 0.000 2.031 400 K HA 0.033 4.353 4.320 0.000 0.000 0.205 400 K C 0.140 176.739 176.600 -0.002 0.000 1.049 400 K CA 0.520 56.805 56.287 -0.003 0.000 0.939 400 K CB -0.416 32.083 32.500 -0.003 0.000 0.717 400 K HN 0.236 nan 8.250 nan 0.000 0.438 401 N N 2.825 121.524 118.700 -0.002 0.000 2.406 401 N HA 0.028 4.768 4.740 0.000 0.000 0.269 401 N C -0.150 175.359 175.510 -0.002 0.000 1.210 401 N CA 0.372 53.421 53.050 -0.002 0.000 0.966 401 N CB 0.698 39.184 38.487 -0.002 0.000 1.293 401 N HN 0.075 nan 8.380 nan 0.000 0.491 402 K N 1.636 122.035 120.400 -0.002 0.000 2.685 402 K HA 0.491 4.811 4.320 0.000 0.000 0.290 402 K C -1.968 174.630 176.600 -0.002 0.000 1.018 402 K CA -0.589 55.697 56.287 -0.002 0.000 0.860 402 K CB 0.918 33.416 32.500 -0.002 0.000 1.498 402 K HN 0.234 nan 8.250 nan 0.000 0.390 403 L N 0.000 121.222 121.223 -0.002 0.000 2.949 403 L HA 0.000 4.340 4.340 0.000 0.000 0.249 403 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 403 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502