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_D 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 0.000 176.302 176.300 0.004 0.000 0.893 343 R CA 0.000 56.102 56.100 0.003 0.000 0.921 343 R CB 0.000 30.302 30.300 0.003 0.000 0.687 344 S N 0.336 116.038 115.700 0.004 0.000 2.470 344 S HA 0.093 4.563 4.470 0.000 0.000 0.222 344 S C 0.341 174.944 174.600 0.005 0.000 1.024 344 S CA 0.576 58.778 58.200 0.004 0.000 0.931 344 S CB 0.819 64.021 63.200 0.004 0.000 0.791 344 S HN 0.498 nan 8.310 nan 0.000 0.513 345 S N 0.498 116.201 115.700 0.005 0.000 2.652 345 S HA 0.598 5.068 4.470 0.000 0.000 0.252 345 S C -0.301 174.302 174.600 0.005 0.000 1.219 345 S CA -0.663 57.540 58.200 0.005 0.000 1.151 345 S CB 1.087 64.290 63.200 0.005 0.000 1.080 345 S HN 0.148 nan 8.310 nan 0.000 0.481 346 I N 2.567 123.140 120.570 0.005 0.000 4.770 346 I HA 0.473 4.643 4.170 0.000 0.000 0.327 346 I C 0.836 176.956 176.117 0.006 0.000 1.271 346 I CA 0.631 61.934 61.300 0.005 0.000 1.320 346 I CB 0.789 38.792 38.000 0.005 0.000 1.319 346 I HN 0.668 nan 8.210 nan 0.000 0.462 347 N N -0.581 118.122 118.700 0.006 0.000 2.266 347 N HA 0.035 4.775 4.740 0.000 0.000 0.217 347 N C 0.932 176.447 175.510 0.008 0.000 1.211 347 N CA 0.692 53.746 53.050 0.007 0.000 0.881 347 N CB 0.281 38.772 38.487 0.007 0.000 1.153 347 N HN 0.108 nan 8.380 nan 0.000 0.489 348 D N -0.144 120.260 120.400 0.008 0.000 2.349 348 D HA 0.102 4.743 4.640 0.000 0.000 0.214 348 D C 0.086 176.390 176.300 0.007 0.000 1.063 348 D CA 0.328 54.334 54.000 0.009 0.000 0.847 348 D CB 0.195 41.000 40.800 0.009 0.000 0.933 348 D HN 0.081 nan 8.370 nan 0.000 0.513 349 K N 1.118 121.522 120.400 0.006 0.000 2.502 349 K HA 0.181 4.501 4.320 0.000 0.000 0.244 349 K C 0.371 176.974 176.600 0.004 0.000 1.249 349 K CA -0.028 56.262 56.287 0.005 0.000 1.193 349 K CB -0.395 32.108 32.500 0.005 0.000 1.674 349 K HN 0.195 nan 8.250 nan 0.000 0.302 350 I N 2.650 123.222 120.570 0.003 0.000 3.793 350 I HA -0.072 4.098 4.170 0.000 0.000 0.315 350 I C 1.608 177.722 176.117 -0.005 0.000 1.275 350 I CA 0.104 61.405 61.300 0.000 0.000 1.214 350 I CB 0.068 38.067 38.000 -0.001 0.000 1.018 350 I HN 0.588 nan 8.210 nan 0.000 0.439 351 I N 0.857 121.425 120.570 -0.004 0.000 2.394 351 I HA -0.264 3.906 4.170 0.000 0.000 0.251 351 I C 2.288 178.402 176.117 -0.006 0.000 1.136 351 I CA 1.653 62.949 61.300 -0.007 0.000 1.425 351 I CB 0.157 38.154 38.000 -0.004 0.000 1.079 351 I HN 0.319 nan 8.210 nan 0.000 0.425 352 E N 0.518 120.718 120.200 -0.000 0.000 2.046 352 E HA -0.257 4.093 4.350 0.000 0.000 0.190 352 E C 2.200 178.805 176.600 0.007 0.000 0.982 352 E CA 1.117 57.519 56.400 0.004 0.000 0.800 352 E CB -0.095 29.609 29.700 0.008 0.000 0.756 352 E HN 0.444 nan 8.360 nan 0.000 0.449 353 L N 1.844 123.073 121.223 0.008 0.000 2.079 353 L HA -0.181 4.159 4.340 0.000 0.000 0.210 353 L C 2.299 179.171 176.870 0.004 0.000 1.081 353 L CA 1.890 56.739 54.840 0.016 0.000 0.752 353 L CB -0.507 41.561 42.059 0.015 0.000 0.896 353 L HN 0.049 nan 8.230 nan 0.000 0.433 354 K N -0.791 119.601 120.400 -0.013 0.000 2.001 354 K HA -0.193 4.127 4.320 0.000 0.000 0.208 354 K C 1.748 178.327 176.600 -0.035 0.000 1.048 354 K CA 1.685 57.952 56.287 -0.033 0.000 0.932 354 K CB -0.258 32.219 32.500 -0.038 0.000 0.715 354 K HN 0.326 nan 8.250 nan 0.000 0.437 355 D N 1.289 121.677 120.400 -0.021 0.000 2.157 355 D HA -0.236 4.404 4.640 0.000 0.000 0.191 355 D C 2.063 178.350 176.300 -0.022 0.000 1.004 355 D CA 1.316 55.304 54.000 -0.020 0.000 0.854 355 D CB -0.266 40.530 40.800 -0.007 0.000 0.936 355 D HN 0.268 nan 8.370 nan 0.000 0.446 356 L N 0.640 121.859 121.223 -0.006 0.000 1.937 356 L HA -0.119 4.221 4.340 0.000 0.000 0.213 356 L C 1.396 178.230 176.870 -0.060 0.000 1.077 356 L CA 0.716 55.561 54.840 0.008 0.000 0.758 356 L CB -0.590 41.508 42.059 0.065 0.000 0.888 356 L HN -0.099 nan 8.230 nan 0.000 0.433 360 T N 0.234 114.774 114.554 -0.023 0.000 2.788 360 T HA -0.093 4.257 4.350 0.000 0.000 0.268 360 T C 1.853 176.542 174.700 -0.018 0.000 1.044 360 T CA 1.633 63.722 62.100 -0.018 0.000 1.139 360 T CB -0.255 68.606 68.868 -0.012 0.000 0.867 360 T HN 0.621 nan 8.240 nan 0.000 0.454 361 D N 1.714 122.102 120.400 -0.019 0.000 2.421 361 D HA -0.162 4.478 4.640 0.000 0.000 0.195 361 D C 1.146 177.436 176.300 -0.017 0.000 1.022 361 D CA 1.749 55.738 54.000 -0.017 0.000 0.871 361 D CB -0.184 40.604 40.800 -0.020 0.000 1.026 361 D HN 0.449 nan 8.370 nan 0.000 0.462 362 A N -0.355 122.451 122.820 -0.023 0.000 2.257 362 A HA 0.468 4.789 4.320 0.000 0.000 0.290 362 A C 0.448 178.020 177.584 -0.020 0.000 1.201 362 A CA -0.085 51.940 52.037 -0.020 0.000 0.863 362 A CB 0.676 19.661 19.000 -0.024 0.000 1.256 362 A HN 0.366 nan 8.150 nan 0.000 0.506 366 K N 0.693 121.128 120.400 0.059 0.000 1.974 366 K HA -0.253 4.067 4.320 0.000 0.000 0.232 366 K C 2.019 178.615 176.600 -0.007 0.000 1.027 366 K CA 3.129 59.428 56.287 0.020 0.000 1.049 366 K CB -0.654 31.882 32.500 0.059 0.000 0.732 366 K HN 0.693 nan 8.250 nan 0.000 0.452 367 S N 0.370 116.127 115.700 0.095 0.000 2.421 367 S HA -0.193 4.277 4.470 0.000 0.000 0.239 367 S C 1.705 176.314 174.600 0.016 0.000 1.054 367 S CA 1.481 59.734 58.200 0.089 0.000 1.035 367 S CB -0.992 62.301 63.200 0.155 0.000 0.840 367 S HN 0.534 nan 8.310 nan 0.000 0.475 368 G N -0.613 108.077 108.800 -0.184 0.000 3.639 368 G HA2 0.511 4.471 3.960 0.000 0.000 0.279 368 G HA3 0.511 4.471 3.960 0.000 0.000 0.279 368 G C 0.410 175.132 174.900 -0.297 0.000 1.312 368 G CA 0.144 45.040 45.100 -0.340 0.000 1.355 368 G HN 0.438 nan 8.290 nan 0.000 0.595 369 V N -0.587 119.231 119.914 -0.159 0.000 3.119 369 V HA 0.086 4.206 4.120 0.000 0.000 0.245 369 V C 1.895 177.964 176.094 -0.042 0.000 1.598 369 V CA 0.229 62.465 62.300 -0.107 0.000 1.116 369 V CB -0.035 31.726 31.823 -0.103 0.000 0.981 369 V HN 0.406 nan 8.190 nan 0.000 0.430 370 L N -0.429 120.779 121.223 -0.025 0.000 2.509 370 L HA 0.233 4.573 4.340 0.000 0.000 0.222 370 L C 2.311 179.190 176.870 0.015 0.000 1.123 370 L CA 0.633 55.476 54.840 0.005 0.000 0.856 370 L CB -0.654 41.411 42.059 0.011 0.000 0.985 370 L HN 0.227 nan 8.230 nan 0.000 0.456 371 R N 1.766 122.268 120.500 0.003 0.000 2.057 371 R HA 0.001 4.341 4.340 0.000 0.000 0.224 371 R C 2.052 178.363 176.300 0.019 0.000 1.136 371 R CA 1.447 57.556 56.100 0.014 0.000 0.968 371 R CB -0.238 30.069 30.300 0.012 0.000 0.863 371 R HN 0.181 nan 8.270 nan 0.000 0.433 372 K N 0.015 120.412 120.400 -0.005 0.000 2.209 372 K HA -0.002 4.318 4.320 0.000 0.000 0.204 372 K C 1.896 178.527 176.600 0.051 0.000 1.048 372 K CA 1.178 57.463 56.287 -0.003 0.000 0.940 372 K CB -0.064 32.403 32.500 -0.055 0.000 0.729 372 K HN 0.254 nan 8.250 nan 0.000 0.451 373 A N 1.430 124.282 122.820 0.054 0.000 1.872 373 A HA -0.100 4.220 4.320 0.000 0.000 0.214 373 A C 2.090 179.747 177.584 0.122 0.000 1.187 373 A CA 1.046 53.145 52.037 0.103 0.000 0.614 373 A CB -0.453 18.586 19.000 0.064 0.000 0.826 373 A HN 0.125 nan 8.150 nan 0.000 0.442 374 I N 0.251 120.868 120.570 0.078 0.000 2.208 374 I HA -0.257 3.913 4.170 0.000 0.000 0.245 374 I C 1.791 177.961 176.117 0.089 0.000 1.097 374 I CA 1.541 62.882 61.300 0.069 0.000 1.363 374 I CB -0.345 37.683 38.000 0.047 0.000 1.051 374 I HN 0.255 nan 8.210 nan 0.000 0.413 375 D N -0.303 120.159 120.400 0.103 0.000 2.117 375 D HA -0.207 4.433 4.640 0.000 0.000 0.198 375 D C 1.979 178.401 176.300 0.205 0.000 0.982 375 D CA 1.245 55.318 54.000 0.121 0.000 0.828 375 D CB -0.283 40.570 40.800 0.089 0.000 0.967 375 D HN 0.313 nan 8.370 nan 0.000 0.464 376 Y N 1.533 121.873 120.300 0.066 0.000 2.200 376 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 376 Y C 2.191 178.183 175.900 0.154 0.000 1.137 376 Y CA 0.789 58.959 58.100 0.116 0.000 1.163 376 Y CB -0.454 38.044 38.460 0.065 0.000 0.988 376 Y HN -0.096 nan 8.280 nan 0.000 0.518 377 I N -0.101 120.497 120.570 0.046 0.000 2.179 377 I HA -0.339 3.831 4.170 0.000 0.000 0.242 377 I C 2.367 178.455 176.117 -0.049 0.000 1.088 377 I CA 1.590 62.849 61.300 -0.068 0.000 1.357 377 I CB -0.413 37.582 38.000 -0.008 0.000 1.051 377 I HN 0.066 nan 8.210 nan 0.000 0.409 378 K N -0.055 120.361 120.400 0.027 0.000 2.103 378 K HA -0.260 4.060 4.320 0.000 0.000 0.207 378 K C 2.182 178.806 176.600 0.040 0.000 1.048 378 K CA 1.861 58.168 56.287 0.033 0.000 0.930 378 K CB -0.367 32.170 32.500 0.061 0.000 0.716 378 K HN 0.337 nan 8.250 nan 0.000 0.444 379 Y N 1.514 121.792 120.300 -0.035 0.000 2.133 379 Y HA -0.140 4.410 4.550 0.000 0.000 0.287 379 Y C 1.754 177.601 175.900 -0.088 0.000 1.134 379 Y CA 1.237 59.319 58.100 -0.030 0.000 1.133 379 Y CB -0.341 38.139 38.460 0.034 0.000 0.987 379 Y HN -0.106 nan 8.280 nan 0.000 0.502 380 L N 0.358 121.348 121.223 -0.387 0.000 2.127 380 L HA -0.270 4.070 4.340 0.000 0.000 0.211 380 L C 2.562 179.253 176.870 -0.299 0.000 1.089 380 L CA 1.572 56.137 54.840 -0.458 0.000 0.757 380 L CB -0.700 41.117 42.059 -0.404 0.000 0.899 380 L HN 0.388 nan 8.230 nan 0.000 0.434 381 Q N -0.591 119.094 119.800 -0.193 0.000 1.993 381 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 381 Q C 2.359 178.306 176.000 -0.088 0.000 0.984 381 Q CA 1.339 57.074 55.803 -0.113 0.000 0.837 381 Q CB -0.120 28.579 28.738 -0.066 0.000 0.902 381 Q HN 0.492 nan 8.270 nan 0.000 0.423 382 Q N 0.199 119.942 119.800 -0.096 0.000 1.956 382 Q HA -0.164 4.176 4.340 0.000 0.000 0.208 382 Q C 2.408 178.337 176.000 -0.119 0.000 0.998 382 Q CA 1.420 57.188 55.803 -0.059 0.000 0.855 382 Q CB -1.083 27.614 28.738 -0.068 0.000 0.928 382 Q HN 0.242 nan 8.270 nan 0.000 0.418 383 V N 2.808 122.551 119.914 -0.286 0.000 2.236 383 V HA -0.368 3.752 4.120 0.000 0.000 0.255 383 V C 2.351 178.351 176.094 -0.156 0.000 1.068 383 V CA 2.342 64.469 62.300 -0.289 0.000 1.044 383 V CB -1.005 30.510 31.823 -0.512 0.000 0.653 383 V HN 0.534 nan 8.190 nan 0.000 0.448 384 N N -0.581 118.031 118.700 -0.147 0.000 2.061 384 N HA -0.288 4.452 4.740 0.000 0.000 0.193 384 N C 1.993 177.511 175.510 0.013 0.000 1.030 384 N CA 2.566 55.574 53.050 -0.071 0.000 0.856 384 N CB -0.368 38.071 38.487 -0.079 0.000 1.023 384 N HN 0.833 nan 8.380 nan 0.000 0.424 385 H N -0.065 118.949 119.070 -0.094 0.000 2.270 385 H HA -0.136 4.420 4.556 0.000 0.000 0.299 385 H C 2.075 177.369 175.328 -0.057 0.000 1.077 385 H CA 1.690 57.698 56.048 -0.066 0.000 1.294 385 H CB 0.138 29.864 29.762 -0.061 0.000 1.371 385 H HN 0.058 nan 8.280 nan 0.000 0.491 386 K N 0.783 121.126 120.400 -0.094 0.000 2.001 386 K HA -0.133 4.187 4.320 0.000 0.000 0.214 386 K C 2.493 179.052 176.600 -0.068 0.000 1.050 386 K CA 1.468 57.657 56.287 -0.163 0.000 0.934 386 K CB -0.618 31.796 32.500 -0.143 0.000 0.718 386 K HN 0.285 nan 8.250 nan 0.000 0.443 387 L N 0.107 121.301 121.223 -0.048 0.000 2.051 387 L HA -0.294 4.046 4.340 0.000 0.000 0.214 387 L C 2.545 179.410 176.870 -0.009 0.000 1.076 387 L CA 1.628 56.450 54.840 -0.030 0.000 0.758 387 L CB -0.353 41.686 42.059 -0.034 0.000 0.890 387 L HN 0.215 nan 8.230 nan 0.000 0.433 388 R N 0.697 121.206 120.500 0.016 0.000 2.062 388 R HA -0.212 4.128 4.340 0.000 0.000 0.231 388 R C 2.285 178.609 176.300 0.040 0.000 1.136 388 R CA 1.829 57.950 56.100 0.035 0.000 0.948 388 R CB -0.477 29.861 30.300 0.063 0.000 0.845 388 R HN 0.550 nan 8.270 nan 0.000 0.430 389 Q N -0.532 119.303 119.800 0.058 0.000 2.541 389 Q HA -0.128 4.212 4.340 0.000 0.000 0.215 389 Q C 1.146 177.147 176.000 0.000 0.000 0.977 389 Q CA 1.479 57.303 55.803 0.035 0.000 0.934 389 Q CB 0.157 28.905 28.738 0.015 0.000 0.988 389 Q HN 0.302 nan 8.270 nan 0.000 0.521 390 E N 1.331 121.527 120.200 -0.007 0.000 2.079 390 E HA 0.022 4.372 4.350 0.000 0.000 0.191 390 E C 0.437 177.035 176.600 -0.005 0.000 0.961 390 E CA 0.422 56.815 56.400 -0.012 0.000 0.823 390 E CB -0.082 29.607 29.700 -0.018 0.000 0.789 390 E HN 0.490 nan 8.360 nan 0.000 0.459 394 L N 1.593 122.814 121.223 -0.002 0.000 2.450 394 L HA -0.103 4.237 4.340 0.000 0.000 0.224 394 L C 2.162 179.031 176.870 -0.001 0.000 1.149 394 L CA 2.066 56.905 54.840 -0.002 0.000 0.816 394 L CB -0.394 41.663 42.059 -0.002 0.000 0.932 394 L HN 0.462 nan 8.230 nan 0.000 0.449 395 K N 1.020 121.419 120.400 -0.001 0.000 2.107 395 K HA -0.014 4.306 4.320 0.000 0.000 0.211 395 K C 2.120 178.720 176.600 -0.000 0.000 1.024 395 K CA 0.266 56.553 56.287 -0.001 0.000 0.953 395 K CB -0.110 32.389 32.500 -0.000 0.000 0.831 395 K HN 0.086 nan 8.250 nan 0.000 0.454 396 L N 1.759 122.982 121.223 -0.000 0.000 2.089 396 L HA -0.212 4.128 4.340 0.000 0.000 0.213 396 L C 2.225 179.095 176.870 -0.000 0.000 1.079 396 L CA 1.178 56.018 54.840 0.000 0.000 0.758 396 L CB -0.832 41.227 42.059 0.001 0.000 0.891 396 L HN 0.391 nan 8.230 nan 0.000 0.433 397 A N 0.642 123.462 122.820 -0.001 0.000 2.847 397 A HA -0.160 4.160 4.320 0.000 0.000 0.194 397 A C 1.529 179.112 177.584 -0.001 0.000 1.893 397 A CA 0.897 52.934 52.037 -0.001 0.000 0.983 397 A CB -0.749 18.250 19.000 -0.001 0.000 1.762 397 A HN 0.332 nan 8.150 nan 0.000 0.802 398 N N -1.174 117.525 118.700 -0.001 0.000 2.484 398 N HA -0.187 4.553 4.740 0.000 0.000 0.193 398 N C 1.482 176.991 175.510 -0.001 0.000 1.033 398 N CA 1.291 54.341 53.050 -0.001 0.000 0.906 398 N CB -0.105 38.381 38.487 -0.001 0.000 0.947 398 N HN 0.447 nan 8.380 nan 0.000 0.448 399 Q N 0.057 119.857 119.800 -0.001 0.000 2.508 399 Q HA 0.028 4.368 4.340 0.000 0.000 0.214 399 Q C -0.448 175.552 176.000 -0.001 0.000 0.979 399 Q CA 1.055 56.857 55.803 -0.001 0.000 0.911 399 Q CB 0.094 28.832 28.738 -0.001 0.000 0.969 399 Q HN 0.419 nan 8.270 nan 0.000 0.504 400 K N -0.480 119.920 120.400 -0.001 0.000 2.568 400 K HA 0.254 4.574 4.320 0.000 0.000 0.273 400 K C -1.253 175.346 176.600 -0.001 0.000 0.951 400 K CA -0.771 55.516 56.287 -0.001 0.000 0.854 400 K CB 1.571 34.071 32.500 -0.001 0.000 1.424 400 K HN -0.023 nan 8.250 nan 0.000 0.427 401 N N 2.112 120.812 118.700 -0.001 0.000 2.799 401 N HA -0.124 4.616 4.740 0.000 0.000 0.268 401 N C -1.555 173.954 175.510 -0.000 0.000 1.206 401 N CA 0.677 53.727 53.050 -0.001 0.000 0.721 401 N CB -0.461 38.026 38.487 -0.001 0.000 1.012 401 N HN 0.701 nan 8.380 nan 0.000 0.526 402 K N 2.156 122.556 120.400 -0.000 0.000 3.413 402 K HA 0.239 4.559 4.320 0.000 0.000 0.170 402 K C -0.095 176.505 176.600 -0.000 0.000 1.005 402 K CA -0.674 55.613 56.287 -0.000 0.000 0.925 402 K CB -0.270 32.230 32.500 -0.000 0.000 0.686 402 K HN 0.145 nan 8.250 nan 0.000 0.432 403 L N 0.000 121.223 121.223 -0.000 0.000 2.949 403 L HA 0.000 4.340 4.340 0.000 0.000 0.249 403 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 403 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502