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 1kig_1_L DATA FIRST_RESID 389 DATA SEQUENCE cSLDNGGcDQ FcREERSEVR cScAHGYVLG DDSKScVSTE RFPCGKFTQG DATA SEQUENCE R 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 389 c HA 0.000 nan 4.570 nan 0.000 0.325 389 c C 0.000 174.098 174.090 0.013 0.000 1.270 389 c CA 0.000 56.338 56.329 0.015 0.000 1.963 389 c CB 0.000 42.522 42.510 0.020 0.000 2.134 390 S N 0.123 115.831 115.700 0.014 0.000 4.159 390 S HA -0.278 4.192 4.470 -0.000 0.000 0.482 390 S C -0.123 174.483 174.600 0.009 0.000 1.865 390 S CA 1.248 59.455 58.200 0.011 0.000 4.249 390 S CB -1.688 61.517 63.200 0.009 0.000 0.208 390 S HN 1.311 nan 8.310 nan 0.000 0.454 391 L N 5.631 126.859 121.223 0.007 0.000 2.499 391 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 391 L C 0.851 177.724 176.870 0.006 0.000 1.195 391 L CA 0.980 55.824 54.840 0.006 0.000 0.882 391 L CB 0.065 42.127 42.059 0.005 0.000 1.133 391 L HN 0.807 nan 8.230 nan 0.000 0.483 392 D N 3.429 123.832 120.400 0.005 0.000 2.733 392 D HA -0.381 4.259 4.640 -0.000 0.000 0.228 392 D C 0.742 177.045 176.300 0.004 0.000 1.182 392 D CA 1.022 55.024 54.000 0.003 0.000 0.620 392 D CB -1.191 39.610 40.800 0.001 0.000 1.027 392 D HN 1.087 nan 8.370 nan 0.000 0.415 393 N N -0.120 118.585 118.700 0.008 0.000 2.633 393 N HA -0.297 4.443 4.740 -0.000 0.000 0.228 393 N C 1.142 176.662 175.510 0.016 0.000 0.811 393 N CA 4.703 57.761 53.050 0.014 0.000 1.896 393 N CB -1.287 37.208 38.487 0.013 0.000 0.893 393 N HN 1.262 nan 8.380 nan 0.000 0.567 394 G N -2.792 106.014 108.800 0.011 0.000 3.800 394 G HA2 0.455 4.415 3.960 -0.000 0.000 0.221 394 G HA3 0.455 4.415 3.960 -0.000 0.000 0.221 394 G C 1.203 176.108 174.900 0.008 0.000 0.893 394 G CA 0.791 45.899 45.100 0.013 0.000 0.986 394 G HN 1.486 nan 8.290 nan 0.000 0.719 395 G N -1.143 107.658 108.800 0.003 0.000 2.179 395 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.260 395 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.260 395 G C 0.701 175.598 174.900 -0.006 0.000 0.977 395 G CA 0.836 45.936 45.100 -0.001 0.000 0.641 395 G HN 1.830 nan 8.290 nan 0.000 0.533 396 c N -0.524 118.072 118.600 -0.006 0.000 2.435 396 c HA 0.704 5.274 4.570 -0.000 0.000 0.333 396 c C 1.256 175.321 174.090 -0.042 0.000 1.202 396 c CA -0.646 55.673 56.329 -0.017 0.000 1.830 396 c CB 1.679 44.189 42.510 0.001 0.000 2.326 396 c HN 0.293 nan 8.230 nan 0.000 0.507 397 D N 0.421 120.778 120.400 -0.071 0.000 2.351 397 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 397 D C 1.448 177.644 176.300 -0.173 0.000 0.968 397 D CA 1.658 55.589 54.000 -0.115 0.000 0.899 397 D CB 0.422 41.139 40.800 -0.138 0.000 0.907 397 D HN 0.878 nan 8.370 nan 0.000 0.514 398 Q N -1.475 118.217 119.800 -0.179 0.000 1.562 398 Q HA 0.012 4.352 4.340 -0.000 0.000 0.145 398 Q C 0.003 175.957 176.000 -0.076 0.000 0.425 398 Q CA -0.522 55.136 55.803 -0.242 0.000 0.737 398 Q CB 0.445 28.850 28.738 -0.554 0.000 0.767 398 Q HN -0.103 nan 8.270 nan 0.000 0.174 399 F N 1.887 121.817 119.950 -0.033 0.000 2.490 399 F HA 0.495 5.022 4.527 -0.000 0.000 0.336 399 F C 0.535 176.328 175.800 -0.011 0.000 1.178 399 F CA -0.995 56.997 58.000 -0.015 0.000 1.301 399 F CB 1.017 40.014 39.000 -0.004 0.000 1.175 399 F HN 0.485 nan 8.300 nan 0.000 0.593 400 c N 2.691 121.405 118.600 0.190 0.000 3.171 400 c HA 0.736 5.306 4.570 -0.000 0.000 0.336 400 c C -1.068 173.049 174.090 0.045 0.000 1.198 400 c CA -0.781 55.604 56.329 0.093 0.000 1.319 400 c CB 1.432 43.982 42.510 0.067 0.000 1.682 400 c HN 0.922 nan 8.230 nan 0.000 0.497 401 R N 2.921 123.438 120.500 0.028 0.000 2.808 401 R HA 0.559 4.899 4.340 -0.000 0.000 0.272 401 R C -1.418 174.888 176.300 0.010 0.000 0.995 401 R CA -0.707 55.398 56.100 0.008 0.000 0.917 401 R CB 1.671 31.969 30.300 -0.003 0.000 1.217 401 R HN 0.633 nan 8.270 nan 0.000 0.471 402 E N 2.159 122.361 120.200 0.004 0.000 2.035 402 E HA 0.081 4.431 4.350 -0.000 0.000 0.271 402 E C -0.889 175.712 176.600 0.002 0.000 0.953 402 E CA -0.201 56.201 56.400 0.004 0.000 0.777 402 E CB 1.490 31.192 29.700 0.003 0.000 1.104 402 E HN 0.479 nan 8.360 nan 0.000 0.408 403 E N 3.706 123.908 120.200 0.004 0.000 2.042 403 E HA 0.106 4.456 4.350 -0.000 0.000 0.260 403 E C 0.667 177.269 176.600 0.003 0.000 0.975 403 E CA -0.197 56.204 56.400 0.003 0.000 0.799 403 E CB 0.106 29.809 29.700 0.005 0.000 1.131 403 E HN 0.540 nan 8.360 nan 0.000 0.423 404 R N 2.208 122.709 120.500 0.002 0.000 4.108 404 R HA -0.355 3.985 4.340 -0.000 0.000 0.432 404 R C 0.633 176.934 176.300 0.002 0.000 0.892 404 R CA 2.158 58.259 56.100 0.002 0.000 1.711 404 R CB -1.394 28.907 30.300 0.002 0.000 2.361 404 R HN 0.555 nan 8.270 nan 0.000 0.497 405 S N -2.185 113.517 115.700 0.003 0.000 2.453 405 S HA 0.054 4.524 4.470 -0.000 0.000 0.185 405 S C -1.005 173.598 174.600 0.005 0.000 0.794 405 S CA 0.086 58.288 58.200 0.004 0.000 1.376 405 S CB -0.004 63.198 63.200 0.003 0.000 0.954 405 S HN 0.449 nan 8.310 nan 0.000 0.339 406 E N 2.180 122.383 120.200 0.006 0.000 2.349 406 E HA 0.456 4.806 4.350 -0.000 0.000 0.262 406 E C -0.210 176.395 176.600 0.009 0.000 1.088 406 E CA -0.290 56.115 56.400 0.007 0.000 0.899 406 E CB 1.575 31.280 29.700 0.007 0.000 1.044 406 E HN 0.358 nan 8.360 nan 0.000 0.420 407 V N -0.035 119.886 119.914 0.011 0.000 2.383 407 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 407 V C -0.157 175.949 176.094 0.020 0.000 1.036 407 V CA -0.681 61.628 62.300 0.016 0.000 0.889 407 V CB 0.969 32.802 31.823 0.017 0.000 0.985 407 V HN 0.634 nan 8.190 nan 0.000 0.459 408 R N 5.157 125.671 120.500 0.023 0.000 2.346 408 R HA 0.486 4.826 4.340 -0.000 0.000 0.309 408 R C -0.625 175.702 176.300 0.045 0.000 1.119 408 R CA -0.482 55.634 56.100 0.028 0.000 1.112 408 R CB 0.188 30.500 30.300 0.021 0.000 1.132 408 R HN 0.969 nan 8.270 nan 0.000 0.538 409 c N 2.571 121.201 118.600 0.051 0.000 2.644 409 c HA 0.382 4.952 4.570 -0.000 0.000 0.417 409 c C 1.130 175.277 174.090 0.095 0.000 1.304 409 c CA -0.521 55.853 56.329 0.075 0.000 2.035 409 c CB 0.235 42.774 42.510 0.049 0.000 2.673 409 c HN 0.922 nan 8.230 nan 0.000 0.602 410 S N 1.183 116.984 115.700 0.168 0.000 2.971 410 S HA 0.846 5.316 4.470 -0.000 0.000 0.320 410 S C -0.793 173.926 174.600 0.199 0.000 1.111 410 S CA -0.570 57.747 58.200 0.194 0.000 0.870 410 S CB 0.803 64.138 63.200 0.226 0.000 1.331 410 S HN 0.822 nan 8.310 nan 0.000 0.635 411 c N 0.214 118.954 118.600 0.234 0.000 3.171 411 c HA 0.960 5.530 4.570 -0.000 0.000 0.308 411 c C 0.758 174.948 174.090 0.167 0.000 1.334 411 c CA -0.444 55.896 56.329 0.018 0.000 1.473 411 c CB 1.049 43.599 42.510 0.067 0.000 1.866 411 c HN 1.184 nan 8.230 nan 0.000 0.465 412 A N 0.287 123.084 122.820 -0.038 0.000 2.249 412 A HA 0.499 4.819 4.320 -0.000 0.000 0.281 412 A C 0.111 177.940 177.584 0.407 0.000 1.127 412 A CA -0.024 52.173 52.037 0.267 0.000 0.833 412 A CB -0.191 18.867 19.000 0.097 0.000 1.140 412 A HN 1.013 nan 8.150 nan 0.000 0.502 413 H N -0.113 119.112 119.070 0.258 0.000 3.046 413 H HA 0.256 4.812 4.556 -0.000 0.000 0.303 413 H C 1.076 176.435 175.328 0.051 0.000 1.002 413 H CA 1.594 57.732 56.048 0.150 0.000 1.460 413 H CB -0.113 29.711 29.762 0.103 0.000 1.493 413 H HN 1.455 nan 8.280 nan 0.000 0.559 414 G N 4.651 113.313 108.800 -0.230 0.000 2.165 414 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 414 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 414 G C -0.979 173.733 174.900 -0.313 0.000 1.035 414 G CA -0.035 44.867 45.100 -0.330 0.000 0.744 414 G HN 0.622 nan 8.290 nan 0.000 0.501 415 Y N -1.024 119.248 120.300 -0.047 0.000 2.376 415 Y HA 0.583 5.133 4.550 -0.000 0.000 0.340 415 Y C 0.348 176.229 175.900 -0.031 0.000 0.965 415 Y CA -1.035 57.046 58.100 -0.033 0.000 1.078 415 Y CB 2.348 40.786 38.460 -0.036 0.000 1.193 415 Y HN 0.120 nan 8.280 nan 0.000 0.452 416 V N 5.220 125.196 119.914 0.105 0.000 2.394 416 V HA 0.274 4.394 4.120 -0.000 0.000 0.282 416 V C 0.248 176.381 176.094 0.065 0.000 1.031 416 V CA -1.005 61.330 62.300 0.059 0.000 0.881 416 V CB 1.253 33.089 31.823 0.022 0.000 0.982 416 V HN 0.661 nan 8.190 nan 0.000 0.451 417 L N 3.486 124.741 121.223 0.054 0.000 2.499 417 L HA 0.246 4.586 4.340 -0.000 0.000 0.281 417 L C 1.233 178.118 176.870 0.026 0.000 1.234 417 L CA 0.481 55.343 54.840 0.037 0.000 0.839 417 L CB 0.457 42.537 42.059 0.035 0.000 1.104 417 L HN 0.836 nan 8.230 nan 0.000 0.500 418 G N 0.597 109.408 108.800 0.018 0.000 2.537 418 G HA2 0.121 4.081 3.960 -0.000 0.000 0.273 418 G HA3 0.121 4.081 3.960 -0.000 0.000 0.273 418 G C 0.161 175.067 174.900 0.010 0.000 1.189 418 G CA -0.497 44.610 45.100 0.012 0.000 0.881 418 G HN 0.747 nan 8.290 nan 0.000 0.535 419 D N -0.016 120.388 120.400 0.007 0.000 2.392 419 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 419 D C 1.601 177.905 176.300 0.006 0.000 1.003 419 D CA 0.843 54.847 54.000 0.006 0.000 0.917 419 D CB 0.184 40.987 40.800 0.004 0.000 0.890 419 D HN 0.540 nan 8.370 nan 0.000 0.532 420 D N 0.210 120.613 120.400 0.006 0.000 2.085 420 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 420 D C 1.094 177.398 176.300 0.007 0.000 0.981 420 D CA 1.954 55.957 54.000 0.005 0.000 0.834 420 D CB -0.467 40.335 40.800 0.003 0.000 0.992 420 D HN 0.174 nan 8.370 nan 0.000 0.457 421 S N -3.481 112.225 115.700 0.010 0.000 1.934 421 S HA -0.092 4.378 4.470 -0.000 0.000 0.250 421 S C 0.978 175.586 174.600 0.014 0.000 1.384 421 S CA 0.265 58.473 58.200 0.014 0.000 1.104 421 S CB -1.453 61.755 63.200 0.014 0.000 1.409 421 S HN 0.234 nan 8.310 nan 0.000 0.645 422 K N 1.366 121.770 120.400 0.007 0.000 2.309 422 K HA 0.456 4.776 4.320 -0.000 0.000 0.210 422 K C 0.983 177.576 176.600 -0.012 0.000 1.114 422 K CA 0.715 57.001 56.287 -0.001 0.000 0.912 422 K CB -0.380 32.118 32.500 -0.003 0.000 1.198 422 K HN 0.347 nan 8.250 nan 0.000 0.471 423 S N 0.313 116.007 115.700 -0.011 0.000 2.632 423 S HA 0.245 4.715 4.470 -0.000 0.000 0.271 423 S C -0.432 174.158 174.600 -0.016 0.000 1.260 423 S CA -0.538 57.649 58.200 -0.023 0.000 1.010 423 S CB 0.472 63.663 63.200 -0.014 0.000 0.965 423 S HN 0.311 nan 8.310 nan 0.000 0.534 424 c N 3.476 122.055 118.600 -0.036 0.000 2.321 424 c HA 0.517 5.087 4.570 -0.000 0.000 0.323 424 c C 0.204 174.366 174.090 0.120 0.000 1.191 424 c CA -1.064 55.272 56.329 0.011 0.000 1.455 424 c CB -0.198 42.236 42.510 -0.127 0.000 2.083 424 c HN 0.676 nan 8.230 nan 0.000 0.442 425 V N 4.654 124.652 119.914 0.140 0.000 2.583 425 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 425 V C 0.555 176.766 176.094 0.195 0.000 1.051 425 V CA 0.366 62.747 62.300 0.136 0.000 1.010 425 V CB 1.602 33.459 31.823 0.056 0.000 0.988 425 V HN 0.966 nan 8.190 nan 0.000 0.478 426 S N 5.025 120.825 115.700 0.167 0.000 2.506 426 S HA 0.141 4.611 4.470 -0.000 0.000 0.291 426 S C 0.111 174.640 174.600 -0.118 0.000 1.230 426 S CA -0.004 58.188 58.200 -0.012 0.000 1.107 426 S CB -0.006 63.219 63.200 0.042 0.000 0.942 426 S HN 0.874 nan 8.310 nan 0.000 0.502 427 T N 4.873 119.284 114.554 -0.239 0.000 2.864 427 T HA 0.583 4.933 4.350 -0.000 0.000 0.310 427 T C -0.080 174.491 174.700 -0.216 0.000 1.040 427 T CA -0.419 61.574 62.100 -0.178 0.000 0.977 427 T CB 0.563 69.347 68.868 -0.138 0.000 0.976 427 T HN 0.629 nan 8.240 nan 0.000 0.459 428 E N 1.548 121.660 120.200 -0.146 0.000 2.037 428 E HA 0.071 4.420 4.350 -0.000 0.000 0.242 428 E C -0.345 176.183 176.600 -0.120 0.000 2.220 428 E CA -0.569 55.769 56.400 -0.103 0.000 1.508 428 E CB 0.336 29.985 29.700 -0.086 0.000 1.129 428 E HN 0.322 nan 8.360 nan 0.000 0.729 429 R N -0.459 119.955 120.500 -0.143 0.000 2.551 429 R HA 0.250 4.590 4.340 -0.000 0.000 0.202 429 R C -0.231 175.827 176.300 -0.402 0.000 0.861 429 R CA 0.376 56.304 56.100 -0.287 0.000 1.018 429 R CB 0.448 30.527 30.300 -0.369 0.000 1.435 429 R HN 0.195 nan 8.270 nan 0.000 0.659 430 F N 3.162 123.101 119.950 -0.019 0.000 2.359 430 F HA 0.523 5.050 4.527 0.000 0.000 0.369 430 F C -2.117 173.677 175.800 -0.010 0.000 1.084 430 F CA -2.633 55.365 58.000 -0.004 0.000 1.096 430 F CB 1.498 40.501 39.000 0.006 0.000 1.335 430 F HN -0.041 nan 8.300 nan 0.000 0.457 431 P HA 0.390 nan 4.420 nan 0.000 0.289 431 P C -0.963 176.414 177.300 0.127 0.000 1.300 431 P CA -0.835 62.291 63.100 0.045 0.000 0.828 431 P CB 0.850 32.474 31.700 -0.127 0.000 1.235 432 C N -1.089 118.293 119.300 0.136 0.000 2.585 432 C HA 0.725 5.185 4.460 -0.000 0.000 0.406 432 C C 1.101 176.230 174.990 0.231 0.000 1.312 432 C CA 0.307 59.432 59.018 0.179 0.000 1.924 432 C CB -1.004 26.842 27.740 0.176 0.000 2.578 432 C HN 0.962 nan 8.230 nan 0.000 0.580 433 G N 3.440 112.343 108.800 0.172 0.000 2.326 433 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.286 433 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.286 433 G C -0.501 174.528 174.900 0.215 0.000 1.096 433 G CA 0.033 45.231 45.100 0.162 0.000 1.003 433 G HN 0.948 nan 8.290 nan 0.000 0.503 434 K N -1.133 119.419 120.400 0.253 0.000 2.527 434 K HA 0.655 4.975 4.320 -0.000 0.000 0.260 434 K C 0.413 177.219 176.600 0.344 0.000 0.937 434 K CA -0.497 55.950 56.287 0.267 0.000 0.826 434 K CB 1.516 34.129 32.500 0.189 0.000 1.359 434 K HN 0.302 nan 8.250 nan 0.000 0.434 435 F N -2.047 117.946 119.950 0.071 0.000 2.495 435 F HA 0.205 4.732 4.527 -0.000 0.000 0.272 435 F C 0.986 176.824 175.800 0.064 0.000 0.919 435 F CA -0.206 57.826 58.000 0.053 0.000 1.178 435 F CB -0.681 38.336 39.000 0.029 0.000 1.030 435 F HN 0.281 nan 8.300 nan 0.000 0.777 436 T N 1.483 115.944 114.554 -0.155 0.000 2.801 436 T HA 0.392 4.742 4.350 -0.000 0.000 0.324 436 T C 0.205 174.913 174.700 0.013 0.000 1.088 436 T CA -0.259 61.792 62.100 -0.082 0.000 0.975 436 T CB 0.519 69.231 68.868 -0.260 0.000 1.316 436 T HN 0.474 nan 8.240 nan 0.000 0.533 437 Q N -0.149 119.658 119.800 0.013 0.000 2.270 437 Q HA 0.568 4.908 4.340 -0.000 0.000 0.167 437 Q C 0.254 176.255 176.000 0.002 0.000 1.023 437 Q CA -0.897 54.934 55.803 0.046 0.000 1.070 437 Q CB -0.116 28.647 28.738 0.040 0.000 1.504 437 Q HN 0.787 nan 8.270 nan 0.000 0.536 438 G N 0.237 109.040 108.800 0.006 0.000 2.404 438 G HA2 0.558 4.518 3.960 -0.000 0.000 0.316 438 G HA3 0.558 4.518 3.960 -0.000 0.000 0.316 438 G C -0.839 174.051 174.900 -0.017 0.000 1.074 438 G CA -0.070 45.023 45.100 -0.012 0.000 0.989 438 G HN 0.724 nan 8.290 nan 0.000 0.430 439 R N 0.000 120.484 120.500 -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 56.083 56.100 -0.028 0.000 0.921 439 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535