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 2eq0_1_A DATA FIRST_RESID 445 DATA SEQUENCE GSSGSSGTGE KPYKCHECGK VFRRNSHLAR HQLIHTGEKP SGPSSG 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 445 G HA2 0.000 nan 3.960 nan 0.000 0.244 445 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 445 G C 0.000 174.896 174.900 -0.007 0.000 0.946 445 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 446 S N 1.411 117.106 115.700 -0.008 0.000 2.560 446 S HA 0.327 4.793 4.470 -0.007 0.000 0.284 446 S C 0.158 174.753 174.600 -0.008 0.000 1.327 446 S CA 0.524 58.719 58.200 -0.008 0.000 1.055 446 S CB 0.714 63.908 63.200 -0.009 0.000 0.868 446 S HN 0.491 8.796 8.310 -0.009 0.000 0.506 447 S N 2.040 117.736 115.700 -0.007 0.000 2.689 447 S HA 0.795 5.260 4.470 -0.007 0.000 0.306 447 S C -1.197 173.398 174.600 -0.007 0.000 1.104 447 S CA -1.155 57.041 58.200 -0.007 0.000 0.973 447 S CB 2.068 65.264 63.200 -0.006 0.000 1.121 447 S HN 0.324 8.630 8.310 -0.007 0.000 0.523 448 G N 0.464 109.260 108.800 -0.007 0.000 3.353 448 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.682 448 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.682 448 G C -1.372 173.523 174.900 -0.008 0.000 1.192 448 G CA -0.669 44.427 45.100 -0.007 0.000 1.111 448 G HN 0.091 8.377 8.290 -0.006 0.000 0.493 449 S N 1.033 116.729 115.700 -0.007 0.000 2.578 449 S HA 0.232 4.697 4.470 -0.009 0.000 0.301 449 S C 0.885 175.481 174.600 -0.006 0.000 1.091 449 S CA -0.948 57.248 58.200 -0.007 0.000 1.032 449 S CB 1.751 64.947 63.200 -0.007 0.000 1.064 449 S HN -0.201 8.106 8.310 -0.006 0.000 0.508 450 S N 4.174 119.869 115.700 -0.007 0.000 2.945 450 S HA 0.111 4.577 4.470 -0.005 0.000 0.227 450 S C 0.513 175.110 174.600 -0.005 0.000 1.353 450 S CA -0.682 57.514 58.200 -0.006 0.000 1.236 450 S CB -0.698 62.498 63.200 -0.007 0.000 1.069 450 S HN 0.544 8.849 8.310 -0.009 0.000 0.509 451 G N 3.737 112.535 108.800 -0.003 0.000 2.514 451 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.265 451 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.265 451 G C 0.837 175.736 174.900 -0.001 0.000 1.150 451 G CA 0.507 45.606 45.100 -0.002 0.000 0.959 451 G HN -0.374 7.837 8.290 -0.004 0.076 0.556 452 T N 6.933 121.488 114.554 0.001 0.000 2.915 452 T HA -0.191 4.161 4.350 0.003 0.000 0.269 452 T C 1.208 175.908 174.700 0.000 0.000 1.071 452 T CA 1.255 63.357 62.100 0.003 0.000 1.132 452 T CB 0.012 68.884 68.868 0.006 0.000 0.878 452 T HN 0.303 8.544 8.240 0.001 0.000 0.479 453 G N 0.763 109.561 108.800 -0.003 0.000 2.601 453 G HA2 -0.358 3.597 3.960 -0.008 0.000 0.261 453 G HA3 -0.358 3.596 3.960 -0.010 0.000 0.261 453 G C -1.991 172.905 174.900 -0.006 0.000 1.289 453 G CA -0.092 45.004 45.100 -0.007 0.000 0.920 453 G HN -0.707 7.549 8.290 -0.002 0.032 0.571 454 E N -0.617 119.575 120.200 -0.013 0.000 2.396 454 E HA 0.009 4.358 4.350 -0.003 0.000 0.280 454 E C -1.839 174.739 176.600 -0.037 0.000 1.065 454 E CA 0.128 56.520 56.400 -0.013 0.000 0.831 454 E CB 1.818 31.513 29.700 -0.007 0.000 1.272 454 E HN -0.075 8.273 8.360 -0.019 0.000 0.443 455 K N 3.275 123.645 120.400 -0.049 0.000 3.050 455 K HA 0.342 4.591 4.320 -0.118 0.000 0.185 455 K C -2.558 173.940 176.600 -0.170 0.000 1.147 455 K CA -1.975 54.237 56.287 -0.126 0.000 0.916 455 K CB 0.536 32.936 32.500 -0.168 0.000 1.119 455 K HN 0.428 8.667 8.250 -0.018 0.000 0.605 456 P HA 0.100 4.824 4.420 0.128 -0.228 0.271 456 P C -0.837 176.452 177.300 -0.019 0.000 1.226 456 P CA -0.439 62.671 63.100 0.016 0.000 0.765 456 P CB 0.485 32.196 31.700 0.019 0.000 0.835 457 Y N 3.097 123.446 120.300 0.082 0.000 2.336 457 Y HA -0.107 4.484 4.550 0.067 0.000 0.331 457 Y C -0.276 175.690 175.900 0.110 0.000 1.211 457 Y CA 0.252 58.412 58.100 0.099 0.000 1.346 457 Y CB 1.262 39.799 38.460 0.128 0.000 1.271 457 Y HN -0.092 8.523 8.280 0.558 0.000 0.538 458 K N 3.484 124.016 120.400 0.220 0.000 2.502 458 K HA 0.291 4.810 4.320 0.111 -0.132 0.254 458 K C -1.406 175.306 176.600 0.186 0.000 0.947 458 K CA -1.658 54.714 56.287 0.142 0.000 0.834 458 K CB 2.011 34.546 32.500 0.058 0.000 1.112 458 K HN -0.081 8.290 8.250 0.201 0.000 0.427 459 C N 7.906 127.328 119.300 0.203 0.000 2.648 459 C HA -0.075 4.540 4.460 0.258 0.000 0.406 459 C C 0.076 175.171 174.990 0.176 0.000 1.406 459 C CA 0.631 59.789 59.018 0.234 0.000 1.610 459 C CB 0.203 28.141 27.740 0.330 0.000 2.451 459 C HN 0.751 8.981 8.230 0.162 0.097 0.608 460 H N 7.178 126.274 119.070 0.044 0.000 2.548 460 H HA -0.109 4.454 4.556 0.011 0.000 0.268 460 H C 0.236 175.537 175.328 -0.045 0.000 0.975 460 H CA 1.900 57.950 56.048 0.004 0.000 1.195 460 H CB 0.319 30.086 29.762 0.008 0.000 1.397 460 H HN 0.631 9.056 8.280 0.241 0.000 0.572 461 E N -0.592 119.508 120.200 -0.166 0.000 2.047 461 E HA -0.157 3.978 4.350 -0.358 0.000 0.191 461 E C 0.299 176.763 176.600 -0.227 0.000 0.987 461 E CA 1.940 58.108 56.400 -0.386 0.000 0.799 461 E CB -0.385 28.698 29.700 -1.028 0.000 0.752 461 E HN 0.444 8.707 8.360 -0.068 0.055 0.449 462 C N -5.848 113.421 119.300 -0.052 0.000 2.553 462 C HA 0.540 5.022 4.460 0.037 0.000 0.447 462 C C 0.917 175.935 174.990 0.047 0.000 1.351 462 C CA -1.308 57.755 59.018 0.075 0.000 2.354 462 C CB 2.612 30.509 27.740 0.262 0.000 2.905 462 C HN -0.032 8.194 8.230 -0.006 0.000 0.554 463 G N 1.692 110.527 108.800 0.058 0.000 2.147 463 G HA2 -0.210 3.889 3.960 0.052 0.000 0.128 463 G HA3 -0.210 3.762 3.960 0.020 0.000 0.128 463 G C -1.401 173.484 174.900 -0.025 0.000 1.026 463 G CA -0.303 44.815 45.100 0.030 0.000 0.693 463 G HN -0.001 8.345 8.290 0.094 0.000 0.499 464 K N 0.913 121.276 120.400 -0.062 0.000 2.234 464 K HA 0.313 4.486 4.320 -0.246 0.000 0.282 464 K C -0.883 175.470 176.600 -0.411 0.000 1.039 464 K CA -0.864 55.252 56.287 -0.284 0.000 0.928 464 K CB 1.372 33.611 32.500 -0.435 0.000 1.039 464 K HN -0.745 7.521 8.250 0.027 0.000 0.470 465 V N 3.324 122.973 119.914 -0.441 0.000 2.644 465 V HA 0.374 4.546 4.120 -0.147 -0.139 0.295 465 V C -0.237 175.497 176.094 -0.600 0.000 1.053 465 V CA -0.232 61.871 62.300 -0.329 0.000 0.987 465 V CB 0.904 32.628 31.823 -0.165 0.000 1.006 465 V HN 0.235 8.195 8.190 -0.384 0.000 0.472 466 F N 3.323 123.275 119.950 0.004 0.000 2.599 466 F HA 0.337 4.825 4.527 -0.066 0.000 0.311 466 F C -0.153 175.651 175.800 0.006 0.000 1.076 466 F CA -1.348 56.645 58.000 -0.012 0.000 0.937 466 F CB 3.345 42.367 39.000 0.036 0.000 1.282 466 F HN 0.788 9.168 8.300 0.134 0.000 0.460 467 R N 0.525 121.090 120.500 0.109 0.000 2.082 467 R HA -0.264 4.103 4.340 0.045 0.000 0.228 467 R C 0.990 177.382 176.300 0.154 0.000 1.140 467 R CA 3.702 59.825 56.100 0.038 0.000 0.920 467 R CB 0.648 30.881 30.300 -0.111 0.000 0.828 467 R HN 0.409 8.705 8.270 0.042 0.000 0.430 468 R N -3.865 116.742 120.500 0.179 0.000 2.719 468 R HA 0.136 4.637 4.340 0.268 0.000 0.233 468 R C 0.751 177.158 176.300 0.178 0.000 1.257 468 R CA -0.783 55.470 56.100 0.254 0.000 1.109 468 R CB 1.236 31.703 30.300 0.278 0.000 1.447 468 R HN -0.511 7.798 8.270 0.065 0.000 0.537 469 N N 0.507 119.170 118.700 -0.062 0.000 2.207 469 N HA -0.147 4.109 4.740 -0.807 0.000 0.182 469 N C 1.817 177.164 175.510 -0.271 0.000 1.020 469 N CA 2.858 55.604 53.050 -0.507 0.000 0.858 469 N CB 0.240 38.296 38.487 -0.719 0.000 0.991 469 N HN 0.356 8.748 8.380 0.020 0.000 0.427 470 S N 0.311 115.916 115.700 -0.157 0.000 2.374 470 S HA -0.290 4.068 4.470 -0.186 0.000 0.227 470 S C 1.834 176.280 174.600 -0.257 0.000 1.037 470 S CA 3.314 61.399 58.200 -0.192 0.000 1.024 470 S CB -0.683 62.402 63.200 -0.193 0.000 0.861 470 S HN 0.406 8.658 8.310 -0.095 0.000 0.456 471 H N -0.335 118.600 119.070 -0.225 0.000 2.387 471 H HA -0.211 4.175 4.556 -0.283 0.000 0.299 471 H C 2.370 177.207 175.328 -0.818 0.000 1.099 471 H CA 3.574 59.396 56.048 -0.377 0.000 1.315 471 H CB -0.369 29.271 29.762 -0.203 0.000 1.380 471 H HN 0.242 8.538 8.280 0.036 0.006 0.513 472 L N -0.952 119.944 121.223 -0.545 0.000 2.179 472 L HA -0.183 3.500 4.340 -1.095 0.000 0.208 472 L C 0.680 177.419 176.870 -0.218 0.000 1.096 472 L CA 2.152 56.687 54.840 -0.509 0.000 0.779 472 L CB -0.551 41.457 42.059 -0.085 0.000 0.922 472 L HN -0.403 7.535 8.230 -0.277 0.126 0.443 473 A N 0.207 122.906 122.820 -0.201 0.000 1.851 473 A HA -0.396 3.875 4.320 -0.081 0.000 0.216 473 A C 2.197 179.719 177.584 -0.102 0.000 1.195 473 A CA 3.321 55.283 52.037 -0.125 0.000 0.622 473 A CB -0.886 18.032 19.000 -0.136 0.000 0.831 473 A HN 0.141 8.051 8.150 -0.240 0.097 0.444 474 R N -3.819 116.595 120.500 -0.143 0.000 2.120 474 R HA -0.285 4.000 4.340 -0.092 0.000 0.234 474 R C 2.893 179.146 176.300 -0.077 0.000 1.123 474 R CA 2.315 58.348 56.100 -0.111 0.000 0.975 474 R CB -0.463 29.759 30.300 -0.129 0.000 0.866 474 R HN -0.437 7.717 8.270 -0.193 0.000 0.446 475 H N 1.244 120.195 119.070 -0.198 0.000 2.389 475 H HA -0.139 4.383 4.556 -0.056 0.000 0.299 475 H C 2.237 177.574 175.328 0.014 0.000 1.081 475 H CA 3.244 59.237 56.048 -0.093 0.000 1.345 475 H CB 0.049 29.730 29.762 -0.135 0.000 1.393 475 H HN -0.634 7.449 8.280 -0.142 0.112 0.520 476 Q N -1.700 118.130 119.800 0.051 0.000 2.234 476 Q HA -0.302 4.231 4.340 0.322 0.000 0.206 476 Q C 1.863 177.851 176.000 -0.019 0.000 0.980 476 Q CA 2.767 58.635 55.803 0.108 0.000 0.869 476 Q CB -0.650 28.148 28.738 0.100 0.000 0.912 476 Q HN 0.116 8.340 8.270 0.075 0.090 0.436 477 L N -2.375 118.797 121.223 -0.086 0.000 2.081 477 L HA -0.250 4.242 4.340 -0.055 -0.185 0.212 477 L C 2.033 178.811 176.870 -0.154 0.000 1.080 477 L CA 2.215 56.999 54.840 -0.094 0.000 0.754 477 L CB -0.441 41.566 42.059 -0.087 0.000 0.893 477 L HN -0.746 7.286 8.230 -0.081 0.149 0.433 478 I N -4.446 115.941 120.570 -0.304 0.000 2.454 478 I HA -0.439 3.578 4.170 -0.255 0.000 0.254 478 I C 1.066 176.931 176.117 -0.419 0.000 1.156 478 I CA 1.947 63.003 61.300 -0.407 0.000 1.433 478 I CB 0.371 38.004 38.000 -0.613 0.000 1.082 478 I HN -0.450 7.426 8.210 -0.355 0.121 0.432 479 H N -2.724 116.272 119.070 -0.122 0.000 2.315 479 H HA 0.227 4.749 4.556 -0.057 0.000 0.318 479 H C 0.418 175.720 175.328 -0.042 0.000 1.068 479 H CA 0.638 56.645 56.048 -0.067 0.000 1.465 479 H CB 1.222 30.956 29.762 -0.046 0.000 1.475 479 H HN -0.242 7.701 8.280 -0.281 0.168 0.597 480 T N 0.222 114.839 114.554 0.106 0.000 2.929 480 T HA 0.122 4.497 4.350 0.041 0.000 0.284 480 T C -1.354 173.352 174.700 0.010 0.000 1.014 480 T CA -1.369 60.759 62.100 0.048 0.000 1.051 480 T CB 1.642 70.539 68.868 0.049 0.000 1.028 480 T HN -0.096 8.228 8.240 0.141 0.000 0.485 481 G N 4.676 113.478 108.800 0.002 0.000 3.598 481 G HA2 0.183 4.134 3.960 -0.015 0.000 0.320 481 G HA3 0.183 4.135 3.960 -0.015 0.000 0.320 481 G C -1.921 172.975 174.900 -0.007 0.000 1.560 481 G CA 0.149 45.244 45.100 -0.010 0.000 0.904 481 G HN -0.046 8.249 8.290 0.008 0.000 0.489 482 E N 3.528 123.724 120.200 -0.006 0.000 2.183 482 E HA 0.133 4.481 4.350 -0.005 0.000 0.250 482 E C -0.630 175.964 176.600 -0.009 0.000 0.901 482 E CA -0.474 55.923 56.400 -0.005 0.000 0.741 482 E CB 0.708 30.408 29.700 -0.000 0.000 1.182 482 E HN -0.042 8.315 8.360 -0.005 0.000 0.425 483 K N 6.866 127.259 120.400 -0.010 0.000 2.602 483 K HA 0.356 4.668 4.320 -0.013 0.000 0.201 483 K C -0.785 175.809 176.600 -0.010 0.000 1.070 483 K CA -2.539 53.741 56.287 -0.012 0.000 1.026 483 K CB -0.948 31.543 32.500 -0.015 0.000 1.534 483 K HN 0.282 8.526 8.250 -0.009 0.000 0.560 484 P HA -0.082 4.335 4.420 -0.006 0.000 0.215 484 P C -0.289 177.007 177.300 -0.008 0.000 1.157 484 P CA 0.379 63.475 63.100 -0.007 0.000 0.859 484 P CB 0.394 32.090 31.700 -0.005 0.000 0.786 485 S N 0.072 115.767 115.700 -0.009 0.000 2.457 485 S HA -0.186 4.279 4.470 -0.008 0.000 0.294 485 S C -0.163 174.431 174.600 -0.010 0.000 1.201 485 S CA 0.638 58.832 58.200 -0.009 0.000 1.112 485 S CB -0.687 62.507 63.200 -0.011 0.000 1.018 485 S HN -0.215 8.090 8.310 -0.009 0.000 0.511 486 G N 6.115 114.910 108.800 -0.009 0.000 2.237 486 G HA2 -0.047 3.907 3.960 -0.009 0.000 0.234 486 G HA3 -0.047 3.906 3.960 -0.011 0.000 0.234 486 G C -2.391 172.504 174.900 -0.008 0.000 1.842 486 G CA -0.982 44.112 45.100 -0.009 0.000 1.208 486 G HN -0.492 7.793 8.290 -0.008 0.000 0.644 487 P HA 0.290 4.707 4.420 -0.006 0.000 0.272 487 P C -0.897 176.399 177.300 -0.006 0.000 1.223 487 P CA -0.536 62.560 63.100 -0.006 0.000 0.784 487 P CB 0.698 32.394 31.700 -0.005 0.000 0.923 488 S N 0.792 116.488 115.700 -0.006 0.000 2.655 488 S HA -0.035 4.431 4.470 -0.006 0.000 0.231 488 S C 1.333 175.930 174.600 -0.005 0.000 1.044 488 S CA 0.994 59.190 58.200 -0.006 0.000 0.910 488 S CB 0.100 63.297 63.200 -0.006 0.000 0.833 488 S HN 0.451 8.758 8.310 -0.006 0.000 0.581 489 S N 2.042 117.739 115.700 -0.005 0.000 2.348 489 S HA -0.084 4.384 4.470 -0.004 0.000 0.221 489 S C 1.273 175.870 174.600 -0.004 0.000 1.033 489 S CA 0.777 58.974 58.200 -0.004 0.000 1.010 489 S CB -0.341 62.857 63.200 -0.004 0.000 0.891 489 S HN -0.156 8.151 8.310 -0.005 0.000 0.442 490 G N 0.000 108.798 108.800 -0.004 0.000 5.446 490 G HA2 0.000 nan 3.960 nan 0.000 0.244 490 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 490 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 490 G HN 0.000 8.288 8.290 -0.004 0.000 0.925