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 1g2m_1_B DATA FIRST_RESID 385 DATA SEQUENCE TRKLcSLDNG DcDQFcHEEQ NSVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLER 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 385 T HA 0.000 nan 4.350 nan 0.000 0.228 385 T C 0.000 174.703 174.700 0.005 0.000 1.109 385 T CA 0.000 62.103 62.100 0.005 0.000 1.349 385 T CB 0.000 68.871 68.868 0.004 0.000 0.612 386 R N 2.039 122.543 120.500 0.006 0.000 2.579 386 R HA 0.674 5.014 4.340 -0.000 0.000 0.260 386 R C -1.980 174.325 176.300 0.009 0.000 1.103 386 R CA -0.646 55.459 56.100 0.007 0.000 0.942 386 R CB 1.982 32.286 30.300 0.008 0.000 1.251 386 R HN 0.843 nan 8.270 nan 0.000 0.450 387 K N 3.036 123.442 120.400 0.010 0.000 3.255 387 K HA 0.251 4.571 4.320 -0.000 0.000 0.324 387 K C -1.586 175.022 176.600 0.014 0.000 1.085 387 K CA -0.510 55.785 56.287 0.013 0.000 0.804 387 K CB 0.720 33.227 32.500 0.011 0.000 1.480 387 K HN 0.585 nan 8.250 nan 0.000 0.406 388 L N 1.117 122.351 121.223 0.018 0.000 2.053 388 L HA -0.168 4.172 4.340 -0.000 0.000 0.572 388 L C 0.233 177.116 176.870 0.021 0.000 1.000 388 L CA -0.340 54.511 54.840 0.018 0.000 1.241 388 L CB -1.068 40.999 42.059 0.013 0.000 1.982 388 L HN 0.850 nan 8.230 nan 0.000 1.021 389 c N 0.903 119.520 118.600 0.028 0.000 2.626 389 c HA 0.026 4.596 4.570 -0.000 0.000 0.266 389 c C 2.133 176.236 174.090 0.022 0.000 1.317 389 c CA 0.760 57.106 56.329 0.029 0.000 1.716 389 c CB -0.673 41.865 42.510 0.047 0.000 1.819 389 c HN 0.867 nan 8.230 nan 0.000 0.578 390 S N 0.963 116.674 115.700 0.019 0.000 2.446 390 S HA 0.028 4.497 4.470 -0.000 0.000 0.225 390 S C 1.705 176.311 174.600 0.010 0.000 1.016 390 S CA 0.629 58.837 58.200 0.014 0.000 0.943 390 S CB -0.196 63.012 63.200 0.013 0.000 0.786 390 S HN 0.573 nan 8.310 nan 0.000 0.508 391 L N 0.999 122.227 121.223 0.009 0.000 1.997 391 L HA -0.162 4.177 4.340 -0.000 0.000 0.216 391 L C 0.910 177.782 176.870 0.003 0.000 1.074 391 L CA 1.668 56.512 54.840 0.006 0.000 0.763 391 L CB -0.250 41.813 42.059 0.005 0.000 0.890 391 L HN 0.344 nan 8.230 nan 0.000 0.434 392 D N -2.029 118.373 120.400 0.003 0.000 4.049 392 D HA 0.029 4.669 4.640 -0.000 0.000 0.241 392 D C 0.139 176.437 176.300 -0.003 0.000 1.472 392 D CA -0.052 53.947 54.000 -0.001 0.000 0.879 392 D CB -0.364 40.434 40.800 -0.003 0.000 1.386 392 D HN 0.203 nan 8.370 nan 0.000 0.813 393 N N 1.260 119.960 118.700 0.001 0.000 2.713 393 N HA -0.262 4.478 4.740 -0.000 0.000 0.251 393 N C 0.948 176.456 175.510 -0.003 0.000 1.117 393 N CA 1.228 54.278 53.050 -0.001 0.000 0.770 393 N CB -0.812 37.669 38.487 -0.010 0.000 1.137 393 N HN 0.858 nan 8.380 nan 0.000 0.566 394 G N 0.495 109.296 108.800 0.001 0.000 2.198 394 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 394 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 394 G C 0.287 175.183 174.900 -0.006 0.000 1.025 394 G CA 0.895 45.997 45.100 0.002 0.000 0.769 394 G HN 0.676 nan 8.290 nan 0.000 0.507 395 D N -2.706 117.687 120.400 -0.011 0.000 3.076 395 D HA -0.194 4.446 4.640 -0.000 0.000 0.218 395 D C 0.927 177.210 176.300 -0.028 0.000 1.156 395 D CA 1.333 55.322 54.000 -0.017 0.000 0.921 395 D CB -1.757 39.036 40.800 -0.012 0.000 1.113 395 D HN 0.844 nan 8.370 nan 0.000 0.418 396 c N 0.090 118.669 118.600 -0.034 0.000 2.536 396 c HA 0.253 4.822 4.570 -0.000 0.000 0.396 396 c C 1.872 175.913 174.090 -0.081 0.000 1.279 396 c CA -0.786 55.510 56.329 -0.056 0.000 2.148 396 c CB 1.038 43.515 42.510 -0.055 0.000 2.584 396 c HN 0.169 nan 8.230 nan 0.000 0.579 397 D N -0.254 120.077 120.400 -0.114 0.000 2.277 397 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 397 D C 1.402 177.576 176.300 -0.209 0.000 0.962 397 D CA 1.307 55.221 54.000 -0.144 0.000 0.865 397 D CB 0.339 41.044 40.800 -0.158 0.000 0.939 397 D HN 0.713 nan 8.370 nan 0.000 0.510 398 Q N -1.379 118.264 119.800 -0.261 0.000 3.011 398 Q HA 0.254 4.594 4.340 -0.000 0.000 0.223 398 Q C -0.541 175.339 176.000 -0.200 0.000 1.127 398 Q CA -0.739 54.842 55.803 -0.370 0.000 0.412 398 Q CB 0.353 28.621 28.738 -0.783 0.000 5.323 398 Q HN -0.066 nan 8.270 nan 0.000 0.286 399 F N 1.394 121.240 119.950 -0.173 0.000 2.572 399 F HA 0.210 4.737 4.527 0.000 0.000 0.370 399 F C 0.280 175.913 175.800 -0.277 0.000 1.103 399 F CA -1.146 56.699 58.000 -0.258 0.000 1.286 399 F CB 0.227 39.045 39.000 -0.303 0.000 1.105 399 F HN 0.239 nan 8.300 nan 0.000 0.583 400 c N 4.900 123.423 118.600 -0.129 0.000 2.408 400 c HA 0.670 5.239 4.570 -0.000 0.000 0.321 400 c C -0.974 173.048 174.090 -0.114 0.000 1.245 400 c CA -0.342 55.935 56.329 -0.086 0.000 1.523 400 c CB 0.073 42.576 42.510 -0.011 0.000 2.178 400 c HN 0.757 nan 8.230 nan 0.000 0.488 401 H N 3.602 122.702 119.070 0.051 0.000 2.852 401 H HA 0.223 4.779 4.556 -0.000 0.000 0.274 401 H C -0.267 175.074 175.328 0.022 0.000 1.321 401 H CA -0.304 55.761 56.048 0.030 0.000 1.582 401 H CB 0.890 30.668 29.762 0.028 0.000 1.699 401 H HN 0.837 nan 8.280 nan 0.000 0.546 402 E N 1.247 121.529 120.200 0.136 0.000 2.558 402 E HA 0.146 4.496 4.350 -0.000 0.000 0.255 402 E C -0.693 175.938 176.600 0.052 0.000 0.968 402 E CA 0.204 56.648 56.400 0.074 0.000 0.939 402 E CB 0.882 30.612 29.700 0.051 0.000 0.921 402 E HN 0.240 nan 8.360 nan 0.000 0.477 403 E N 2.389 122.614 120.200 0.042 0.000 2.216 403 E HA 0.079 4.429 4.350 -0.000 0.000 0.260 403 E C -0.062 176.550 176.600 0.019 0.000 0.880 403 E CA -0.287 56.129 56.400 0.026 0.000 0.765 403 E CB 1.467 31.186 29.700 0.030 0.000 1.174 403 E HN 0.765 nan 8.360 nan 0.000 0.417 404 Q N 2.743 122.550 119.800 0.012 0.000 2.359 404 Q HA -0.468 3.872 4.340 -0.000 0.000 0.183 404 Q C 0.353 176.359 176.000 0.010 0.000 2.894 404 Q CA 2.866 58.675 55.803 0.009 0.000 0.213 404 Q CB -1.476 27.267 28.738 0.010 0.000 0.241 404 Q HN 0.642 nan 8.270 nan 0.000 0.390 405 N N -1.243 117.465 118.700 0.013 0.000 1.893 405 N HA 0.288 5.028 4.740 -0.000 0.000 0.232 405 N C 0.002 175.521 175.510 0.016 0.000 1.392 405 N CA 0.561 53.618 53.050 0.013 0.000 0.801 405 N CB 0.744 39.237 38.487 0.010 0.000 1.084 405 N HN 0.391 nan 8.380 nan 0.000 0.479 406 S N -0.076 115.635 115.700 0.018 0.000 2.632 406 S HA 0.448 4.918 4.470 -0.000 0.000 0.267 406 S C 1.482 176.098 174.600 0.028 0.000 1.276 406 S CA -0.162 58.050 58.200 0.020 0.000 0.998 406 S CB 1.872 65.084 63.200 0.021 0.000 0.953 406 S HN 0.262 nan 8.310 nan 0.000 0.547 407 V N 0.839 120.769 119.914 0.027 0.000 2.346 407 V HA -0.042 4.077 4.120 -0.000 0.000 0.244 407 V C 0.173 176.296 176.094 0.048 0.000 1.037 407 V CA 0.585 62.906 62.300 0.034 0.000 1.029 407 V CB -0.633 31.203 31.823 0.022 0.000 0.663 407 V HN 0.760 nan 8.190 nan 0.000 0.454 408 V N 0.410 120.348 119.914 0.041 0.000 4.273 408 V HA -0.229 3.891 4.120 -0.000 0.000 0.450 408 V C 0.112 176.237 176.094 0.052 0.000 0.683 408 V CA 0.078 62.409 62.300 0.051 0.000 1.815 408 V CB -2.406 29.458 31.823 0.069 0.000 2.190 408 V HN 0.582 nan 8.190 nan 0.000 0.492 409 c N 5.094 123.711 118.600 0.028 0.000 2.335 409 c HA 0.902 5.472 4.570 -0.000 0.000 0.363 409 c C 0.853 174.956 174.090 0.023 0.000 1.198 409 c CA -0.152 56.181 56.329 0.007 0.000 2.279 409 c CB 1.660 44.157 42.510 -0.021 0.000 2.334 409 c HN 1.022 nan 8.230 nan 0.000 0.559 410 S N -0.897 114.812 115.700 0.015 0.000 2.618 410 S HA 0.682 5.152 4.470 -0.000 0.000 0.277 410 S C -1.263 173.277 174.600 -0.100 0.000 1.138 410 S CA -0.458 57.779 58.200 0.062 0.000 0.844 410 S CB 1.300 64.638 63.200 0.232 0.000 1.127 410 S HN 0.851 nan 8.310 nan 0.000 0.474 411 c N 1.850 120.398 118.600 -0.087 0.000 2.634 411 c HA 0.890 5.460 4.570 -0.000 0.000 0.313 411 c C 0.887 174.887 174.090 -0.150 0.000 1.198 411 c CA -0.912 55.254 56.329 -0.272 0.000 1.605 411 c CB 0.754 43.213 42.510 -0.085 0.000 2.196 411 c HN 1.051 nan 8.230 nan 0.000 0.486 412 A N 2.112 124.729 122.820 -0.338 0.000 2.466 412 A HA 0.391 4.711 4.320 -0.000 0.000 0.238 412 A C 0.594 178.318 177.584 0.233 0.000 1.074 412 A CA -0.042 52.028 52.037 0.056 0.000 0.774 412 A CB 0.172 19.168 19.000 -0.007 0.000 1.015 412 A HN 0.945 nan 8.150 nan 0.000 0.498 413 R N 0.641 121.272 120.500 0.219 0.000 2.486 413 R HA 0.243 4.583 4.340 -0.000 0.000 0.303 413 R C 1.058 177.443 176.300 0.142 0.000 0.958 413 R CA 1.433 57.627 56.100 0.157 0.000 1.077 413 R CB -0.483 29.889 30.300 0.120 0.000 0.921 413 R HN 1.660 nan 8.270 nan 0.000 0.406 414 G N 2.974 111.814 108.800 0.065 0.000 2.229 414 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.189 414 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.189 414 G C -0.824 173.906 174.900 -0.283 0.000 1.000 414 G CA -0.276 44.768 45.100 -0.093 0.000 0.663 414 G HN 0.576 nan 8.290 nan 0.000 0.493 415 Y N 1.266 121.554 120.300 -0.020 0.000 2.509 415 Y HA 0.655 5.204 4.550 -0.000 0.000 0.341 415 Y C 0.483 176.365 175.900 -0.031 0.000 1.038 415 Y CA -0.132 57.945 58.100 -0.039 0.000 1.089 415 Y CB 2.279 40.692 38.460 -0.078 0.000 1.241 415 Y HN 0.123 nan 8.280 nan 0.000 0.468 416 T N 2.164 116.785 114.554 0.111 0.000 2.807 416 T HA 0.383 4.733 4.350 -0.000 0.000 0.279 416 T C -0.909 173.825 174.700 0.056 0.000 0.993 416 T CA -0.779 61.357 62.100 0.061 0.000 0.970 416 T CB 1.486 70.369 68.868 0.025 0.000 0.950 416 T HN 0.407 nan 8.240 nan 0.000 0.441 417 L N 3.471 124.716 121.223 0.037 0.000 2.462 417 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 417 L C 0.698 177.577 176.870 0.015 0.000 1.166 417 L CA 0.055 54.906 54.840 0.018 0.000 0.880 417 L CB -0.562 41.506 42.059 0.015 0.000 1.142 417 L HN 0.937 nan 8.230 nan 0.000 0.473 418 A N 4.008 126.833 122.820 0.009 0.000 2.448 418 A HA 0.090 4.410 4.320 -0.000 0.000 0.239 418 A C 1.079 178.666 177.584 0.005 0.000 1.080 418 A CA 0.117 52.158 52.037 0.007 0.000 0.779 418 A CB -0.013 18.988 19.000 0.003 0.000 1.026 418 A HN 0.882 nan 8.150 nan 0.000 0.499 419 D N 0.730 121.133 120.400 0.004 0.000 2.265 419 D HA -0.179 4.461 4.640 -0.000 0.000 0.208 419 D C 0.972 177.273 176.300 0.003 0.000 0.977 419 D CA 1.748 55.750 54.000 0.004 0.000 0.871 419 D CB -0.110 40.691 40.800 0.003 0.000 0.925 419 D HN 0.752 nan 8.370 nan 0.000 0.485 420 N N 0.319 119.019 118.700 0.001 0.000 2.521 420 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 420 N C 1.379 176.889 175.510 -0.001 0.000 1.146 420 N CA 0.893 53.943 53.050 -0.001 0.000 0.893 420 N CB -0.465 38.020 38.487 -0.003 0.000 0.975 420 N HN 0.097 nan 8.380 nan 0.000 0.451 421 G N -0.081 108.719 108.800 0.001 0.000 2.258 421 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.274 421 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.274 421 G C 0.653 175.550 174.900 -0.005 0.000 1.021 421 G CA 1.138 46.239 45.100 0.002 0.000 0.798 421 G HN 0.561 nan 8.290 nan 0.000 0.507 422 K N -1.107 119.286 120.400 -0.013 0.000 2.703 422 K HA 0.508 4.828 4.320 -0.000 0.000 0.196 422 K C 1.402 177.979 176.600 -0.038 0.000 1.457 422 K CA 0.341 56.614 56.287 -0.023 0.000 1.115 422 K CB 0.497 32.987 32.500 -0.018 0.000 1.661 422 K HN 0.506 nan 8.250 nan 0.000 0.552 423 A N 1.025 123.828 122.820 -0.029 0.000 2.304 423 A HA 0.401 4.721 4.320 -0.000 0.000 0.271 423 A C -0.378 177.186 177.584 -0.033 0.000 1.091 423 A CA -0.174 51.843 52.037 -0.034 0.000 0.812 423 A CB 0.392 19.382 19.000 -0.017 0.000 1.056 423 A HN 0.401 nan 8.150 nan 0.000 0.489 424 c N 2.575 121.152 118.600 -0.038 0.000 2.321 424 c HA 0.436 5.006 4.570 -0.000 0.000 0.323 424 c C -0.188 173.982 174.090 0.133 0.000 1.191 424 c CA -0.699 55.631 56.329 0.002 0.000 1.455 424 c CB -0.593 41.819 42.510 -0.163 0.000 2.083 424 c HN 0.598 nan 8.230 nan 0.000 0.442 425 I N 5.229 125.876 120.570 0.129 0.000 2.371 425 I HA 0.275 4.444 4.170 -0.000 0.000 0.290 425 I C -2.111 174.062 176.117 0.093 0.000 1.028 425 I CA -2.750 58.612 61.300 0.103 0.000 1.345 425 I CB 0.818 38.838 38.000 0.035 0.000 1.407 425 I HN 0.244 nan 8.210 nan 0.000 0.501 426 P HA 0.168 nan 4.420 nan 0.000 0.271 426 P C 0.548 177.721 177.300 -0.211 0.000 1.216 426 P CA 0.115 63.030 63.100 -0.307 0.000 0.771 426 P CB 0.843 32.414 31.700 -0.215 0.000 0.864 427 T N 1.006 115.406 114.554 -0.258 0.000 2.901 427 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 427 T C 1.073 175.694 174.700 -0.131 0.000 1.035 427 T CA 1.021 63.034 62.100 -0.146 0.000 1.142 427 T CB -0.278 68.522 68.868 -0.114 0.000 0.869 427 T HN 0.521 nan 8.240 nan 0.000 0.442 428 G N 1.382 110.089 108.800 -0.154 0.000 2.535 428 G HA2 0.430 4.390 3.960 -0.000 0.000 0.303 428 G HA3 0.430 4.390 3.960 -0.000 0.000 0.303 428 G C -1.461 173.353 174.900 -0.142 0.000 1.237 428 G CA -0.969 44.062 45.100 -0.115 0.000 0.986 428 G HN 0.079 nan 8.290 nan 0.000 0.494 429 P HA 0.008 nan 4.420 nan 0.000 0.225 429 P C -0.666 176.373 177.300 -0.434 0.000 1.156 429 P CA 0.937 63.857 63.100 -0.300 0.000 0.787 429 P CB 0.297 31.803 31.700 -0.324 0.000 0.802 430 Y N 1.580 121.843 120.300 -0.062 0.000 2.662 430 Y HA 0.343 4.893 4.550 0.000 0.000 0.358 430 Y C -1.924 173.932 175.900 -0.072 0.000 1.041 430 Y CA -3.177 54.893 58.100 -0.051 0.000 1.184 430 Y CB 0.311 38.753 38.460 -0.029 0.000 1.114 430 Y HN 0.011 nan 8.280 nan 0.000 0.650 431 P HA 0.153 nan 4.420 nan 0.000 0.272 431 P C 0.190 177.525 177.300 0.058 0.000 1.223 431 P CA -0.266 62.763 63.100 -0.118 0.000 0.784 431 P CB 1.136 32.592 31.700 -0.408 0.000 0.923 432 C N -0.790 118.573 119.300 0.104 0.000 2.700 432 C HA 0.565 5.025 4.460 -0.000 0.000 0.397 432 C C 1.733 176.842 174.990 0.198 0.000 1.301 432 C CA 0.533 59.642 59.018 0.152 0.000 2.219 432 C CB -0.827 27.007 27.740 0.157 0.000 2.699 432 C HN 1.015 nan 8.230 nan 0.000 0.669 433 G N 1.316 110.190 108.800 0.123 0.000 2.220 433 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.269 433 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.269 433 G C -0.011 174.944 174.900 0.092 0.000 0.977 433 G CA 0.656 45.813 45.100 0.095 0.000 0.634 433 G HN 0.857 nan 8.290 nan 0.000 0.539 434 K N 0.975 121.447 120.400 0.120 0.000 2.156 434 K HA 0.386 4.705 4.320 -0.000 0.000 0.271 434 K C 0.579 177.230 176.600 0.085 0.000 0.995 434 K CA -0.413 55.939 56.287 0.108 0.000 0.890 434 K CB 1.125 33.706 32.500 0.135 0.000 1.073 434 K HN 0.479 nan 8.250 nan 0.000 0.454 435 Q N 1.291 121.130 119.800 0.065 0.000 2.286 435 Q HA 0.031 4.370 4.340 -0.000 0.000 0.265 435 Q C 0.014 176.057 176.000 0.071 0.000 1.080 435 Q CA 0.121 55.955 55.803 0.051 0.000 0.906 435 Q CB 0.151 28.911 28.738 0.037 0.000 1.227 435 Q HN 0.496 nan 8.270 nan 0.000 0.409 436 T N 1.466 116.062 114.554 0.069 0.000 4.475 436 T HA 0.332 4.682 4.350 -0.000 0.000 0.254 436 T C 0.009 174.759 174.700 0.082 0.000 1.160 436 T CA -0.537 61.633 62.100 0.116 0.000 1.091 436 T CB -0.814 68.069 68.868 0.026 0.000 1.377 436 T HN 0.293 nan 8.240 nan 0.000 1.057 437 L N -1.559 119.708 121.223 0.073 0.000 2.293 437 L HA 0.690 5.030 4.340 -0.000 0.000 0.264 437 L C 0.276 177.176 176.870 0.051 0.000 1.029 437 L CA -1.249 53.622 54.840 0.050 0.000 0.897 437 L CB 0.302 42.381 42.059 0.033 0.000 1.497 437 L HN 0.150 nan 8.230 nan 0.000 0.495 438 E N 0.934 121.155 120.200 0.035 0.000 1.858 438 E HA 0.083 4.433 4.350 -0.000 0.000 0.278 438 E C -0.448 176.166 176.600 0.024 0.000 1.172 438 E CA -0.182 56.235 56.400 0.028 0.000 1.127 438 E CB -0.766 28.946 29.700 0.020 0.000 1.084 438 E HN 0.688 nan 8.360 nan 0.000 0.455 439 R N 0.000 120.516 120.500 0.027 0.000 2.786 439 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 439 R CA 0.000 56.113 56.100 0.022 0.000 0.921 439 R CB 0.000 30.317 30.300 0.028 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535